mp_id
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|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
mp-560155
|
[
"O",
"Si"
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{
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}
| 13
|
SiO2
|
general_inorganic
| false
| null | 5.8378
| 0.027115
| -3.245717
| false
|
[
"oxide",
"silicate"
] | null |
mp-560190
|
[
"O",
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Mo8O23
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Al2O3
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V2O5
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mp-850009
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| 13
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FeS2
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mp-1178787
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VO2
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| 130
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SrO10
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hard_negative
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mp-1196886
|
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31,
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31,
31,
31,
31,
31
] | 32
| 2
|
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{
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}
| 130
|
Ho5Ga3
|
hard_negative
| false
| null | 0
| 0.017053
| -0.481681
| true
|
[
"metallic"
] | null |
mp-1197997
|
[
"Ho",
"Ir"
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[
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77,
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77,
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| 2
|
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}
| 130
|
Ho5Ir3
|
hard_negative
| false
| null | 0
| 0
| -0.827409
| true
|
[
"metallic"
] | null |
mp-1198195
|
[
"Tm",
"Ir"
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[
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77,
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77,
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77,
77,
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] | 32
| 2
|
[
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{
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}
| 130
|
Tm5Ir3
|
hard_negative
| false
| null | 0
| 0
| -0.87906
| true
|
[
"metallic"
] | null |
mp-1198712
|
[
"Y",
"Ir"
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[
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77,
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77,
77,
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77,
77,
77,
77,
77
] | 32
| 2
|
[
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{
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}
| 130
|
Y5Ir3
|
hard_negative
| false
| null | 0
| 0
| -0.752733
| true
|
[
"metallic"
] | null |
mp-1199235
|
[
"La",
"Ir"
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[
57,
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77,
77,
77,
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77,
77,
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77,
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77,
77,
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] | 32
| 2
|
[
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{
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}
| 130
|
La5Ir3
|
hard_negative
| false
| null | 0
| 0
| -0.670853
| true
|
[
"metallic"
] | null |
mp-1199558
|
[
"Sm",
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[
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] | 32
| 2
|
[
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| 130
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Sm5Ir3
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hard_negative
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mp-1200226
|
[
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| 130
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Dy5Ir3
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hard_negative
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[
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mp-1201266
|
[
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| 130
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Tb5Ir3
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hard_negative
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mp-1201760
|
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| 130
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Er5Ir3
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hard_negative
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mp-1205021
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[
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| 130
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Pr5Ir3
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hard_negative
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mp-1205022
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[
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| 130
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| 130
|
NbTe4
|
hard_negative
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[
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mp-669320
|
[
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| 130
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Ba5Si3
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hard_negative
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mp-669594
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[
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| 130
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Pr5Ga3
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mp-672217
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| 130
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La5Ga3
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mp-672256
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mp-680259
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| 130
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TaTe4
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mp-1007660
|
[
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| 131
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IrN
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mp-1019097
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| 131
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SiC2
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hard_negative
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mp-1080637
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{
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| 131
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CeSe2
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general_inorganic
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mp-1097032
|
[
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{
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}
| 131
|
CrN2
|
hard_negative
| false
| null | 0.0819
| 0.375577
| -0.123881
| false
| null | null |
mp-1210339
|
[
"C",
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[
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28,
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6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 20
| 2
|
[
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{
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}
| 131
|
NiC4
|
hard_negative
| false
| null | 0
| 1.721863
| 1.721863
| true
|
[
"metallic"
] | null |
mp-1214760
|
[
"I",
"Au"
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[
79,
79,
53,
53,
53,
53
] | 6
| 2
|
[
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{
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}
| 131
|
AuI2
|
hard_negative
| false
| null | 0
| 0
| -0.205588
| true
|
[
"halide",
"metallic"
] | null |
mp-1214775
|
[
"Br",
"Au"
] |
[
79,
79,
35,
35,
35,
35
] | 6
| 2
|
[
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0,
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0.75
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[
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0.5,
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0,
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0.1462319940328598
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{
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}
| 131
|
AuBr2
|
hard_negative
| false
| null | 0
| 0.167926
| -0.337732
| true
|
[
"halide",
"metallic"
] | null |
mp-1336
|
[
"O",
"Pd"
] |
[
46,
46,
8,
8
] | 4
| 2
|
[
[
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0,
0.5
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[
0,
0.5,
0
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[
0,
0,
0.75
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] |
{
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"c": 5.3712568283081055,
"alpha": 90,
"beta": 90,
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}
| 131
|
PdO
|
hard_negative
| false
| null | 0
| 0
| -0.789826
| true
|
[
"oxide",
"metallic"
] | null |
mp-1417269
|
[
"N",
"Fe"
] |
[
26,
26,
7,
7
] | 4
| 2
|
[
[
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0
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[
0,
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[
0,
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0.5
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{
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"c": 4.764826774597168,
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}
| 131
|
FeN
|
hard_negative
| false
| null | 0
| 1.047509
| 0.733764
| true
|
[
"metallic"
] | null |
mp-1430841
|
[
"N",
"Ni"
] |
[
28,
28,
7,
7
] | 4
| 2
|
[
[
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0.5,
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{
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}
| 131
|
NiN
|
hard_negative
| false
| null | 0
| 0.875644
| 0.875644
| true
|
[
"metallic"
] | null |
mp-1692
|
[
"O",
"Cu"
] |
[
29,
29,
8,
8
] | 4
| 2
|
[
[
0.5,
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[
0,
0.5,
0
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0,
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0.25
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{
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}
| 131
|
CuO
|
hard_negative
| false
| null | 0
| 0
| -0.942795
| true
|
[
"oxide",
"metallic"
] | null |
mp-2803876
|
[
"O",
"Ag"
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[
47,
47,
8,
8
] | 4
| 2
|
[
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[
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0,
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{
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}
| 131
|
AgO
|
hard_negative
| false
| null | 0
| 0
| -0.442572
| true
|
[
"oxide",
"metallic"
] | null |
mp-554755
|
[
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| 131
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SiO2
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mp-570108
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[
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| 131
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ThC2
|
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SiO2
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general_inorganic
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{
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}
| 131
|
SiO2
|
general_inorganic
| false
| null | 5.6971
| 0.028101
| -3.24473
| false
|
[
"oxide",
"silicate"
] | null |
mp-639480
|
[
"O",
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] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
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14,
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 54
| 2
|
[
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[
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] |
{
"a": 7.173676013946533,
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"c": 20.87529182434082,
"alpha": 90,
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"gamma": 90
}
| 131
|
SiO2
|
general_inorganic
| false
| null | 5.6227
| 0.036008
| -3.236823
| false
|
[
"oxide",
"silicate"
] | null |
mp-677074
|
[
"O",
"Pb"
] |
[
82,
82,
8,
8
] | 4
| 2
|
[
[
0,
0,
0.75
],
[
0,
0,
0.25
],
[
0,
0.5,
0
],
[
0.5,
0,
0.5
]
] |
{
"a": 3.640115976333618,
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"c": 6.681037902832031,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 131
|
PbO
|
hard_negative
| false
| null | 0
| 0.409069
| -1.060903
| true
|
[
"oxide",
"metallic"
] | null |
mp-690760
|
[
"H",
"Ti"
] |
[
22,
22,
1,
1
] | 4
| 2
|
[
[
0.5,
0,
0.5
],
[
0,
0.5,
0
],
[
0,
0,
0.25
],
[
0,
0,
0.75
]
] |
{
"a": 2.947492837905884,
"b": 2.947492837905884,
"c": 4.568140506744385,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 131
|
TiH
|
hard_negative
| false
| null | 0
| 0.001702
| -0.408515
| true
|
[
"metallic"
] | null |
mp-697179
|
[
"H",
"Zr"
] |
[
40,
40,
1,
1
] | 4
| 2
|
[
[
0,
0.5,
0.5
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.25
],
[
0.5,
0.5,
0.75
]
] |
{
"a": 3.2355806827545166,
"b": 3.2355806827545166,
"c": 5.001474380493164,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 131
|
ZrH
|
hard_negative
| false
| null | 0
| 0.00025
| -0.491279
| true
|
[
"metallic"
] | null |
mp-753682
|
[
"O",
"Fe"
] |
[
26,
26,
8,
8
] | 4
| 2
|
[
[
0,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0,
0.75
],
[
0,
0,
0.25
]
] |
{
"a": 3.0458920001983643,
"b": 3.0458920001983643,
"c": 5.464211463928223,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 131
|
FeO
|
hard_negative
| false
| null | 0
| 0.087102
| -1.394417
| true
|
[
"oxide",
"metallic"
] | null |
mp-755073
|
[
"O",
"Cr"
] |
[
24,
24,
8,
8
] | 4
| 2
|
[
[
0.5,
0,
0
],
[
0,
0.5,
0.5
],
[
0,
0,
0.25
],
[
0,
0,
0.75
]
] |
{
"a": 2.981853723526001,
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"c": 5.2901530265808105,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 131
|
CrO
|
hard_negative
| false
| null | 0
| 0.005067
| -1.967089
| true
|
[
"oxide",
"metallic"
] | null |
mp-7947
|
[
"O",
"Pt"
] |
[
78,
78,
8,
8
] | 4
| 2
|
[
[
0,
0.5,
0.5
],
[
0.5,
0,
0
],
[
0,
0,
0.75
],
[
0,
0,
0.25
]
] |
{
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"c": 5.358893871307373,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 131
|
PtO
|
hard_negative
| false
| null | 0
| 0.139127
| -0.584308
| true
|
[
"oxide",
"metallic"
] | null |
mp-999086
|
[
"N",
"Tc"
] |
[
43,
43,
7,
7
] | 4
| 2
|
[
[
0.5,
0,
0.5
],
[
0,
0.5,
0
],
[
0,
0,
0.75
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[
0,
0,
0.25
]
] |
{
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"b": 2.714138984680176,
"c": 6.140976905822754,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 131
|
TcN
|
hard_negative
| false
| null | 0
| 0.354598
| 0.179878
| true
|
[
"metallic"
] | null |
mp-999264
|
[
"N",
"Re"
] |
[
75,
75,
7,
7
] | 4
| 2
|
[
[
0.5,
0,
0.5
],
[
0,
0.5,
0
],
[
0,
0,
0.75
],
[
0,
0,
0.25
]
] |
{
"a": 2.712939977645874,
"b": 2.712939977645874,
"c": 6.224273204803467,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 131
|
ReN
|
hard_negative
| false
| null | 0
| 0.367025
| 0.30771
| true
|
[
"metallic"
] | null |
mp-999293
|
[
"N",
"Pd"
] |
[
46,
46,
7,
7
] | 4
| 2
|
[
[
0.5,
0,
0.5
],
[
0,
0.5,
0
],
[
0,
0,
0.75
],
[
0,
0,
0.25
]
] |
{
"a": 2.936177968978882,
"b": 2.936177968978882,
"c": 5.705426216125488,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 131
|
PdN
|
hard_negative
| false
| null | 0
| 0.663364
| 0.663364
| true
|
[
"metallic"
] | null |
mp-999307
|
[
"N",
"Os"
] |
[
76,
76,
7,
7
] | 4
| 2
|
[
[
0.5,
0,
0.5
],
[
0,
0.5,
0
],
[
0,
0,
0.75
],
[
0,
0,
0.25
]
] |
{
"a": 2.694667100906372,
"b": 2.694667100906372,
"c": 6.162415027618408,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 131
|
OsN
|
hard_negative
| false
| null | 0
| 0.449643
| 0.449643
| true
|
[
"metallic"
] | null |
mp-1079127
|
[
"H",
"Ti"
] |
[
22,
22,
22,
22,
1,
1,
1,
1,
1,
1
] | 10
| 2
|
[
[
0.7381011843681335,
0.26189884543418884,
0
],
[
0.26189884543418884,
0.7381011843681335,
0
],
[
0.26189884543418884,
0.26189884543418884,
0.5
],
[
0.7381011843681335,
0.7381011843681335,
0.5
],
[
0.5,
0,
0.75
],
[
0.5,
0,
0.25
],
[
0,
0.5,
0.75
],
[
0,
0.5,
0.25
],
[
0,
0,
0.75
],
[
0,
0,
0.25
]
] |
{
"a": 4.342848300933838,
"b": 4.342848300933838,
"c": 4.385891914367676,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 132
|
Ti2H3
|
hard_negative
| false
| null | 0
| 0.003355
| -0.481047
| true
|
[
"metallic"
] | null |
mp-1080122
|
[
"O",
"Bi"
] |
[
83,
83,
83,
83,
8,
8,
8,
8,
8,
8
] | 10
| 2
|
[
[
0.26333799958229065,
0.736661970615387,
0.5
],
[
0.736661970615387,
0.26333799958229065,
0.5
],
[
0.26333799958229065,
0.26333799958229065,
0
],
[
0.736661970615387,
0.736661970615387,
0
],
[
0.5,
0,
0.25
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.25
],
[
0,
0.5,
0.75
],
[
0.5,
0.5,
0.25
],
[
0.5,
0.5,
0.75
]
] |
{
"a": 5.510477066040039,
"b": 5.510477066040039,
"c": 5.717080116271973,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 132
|
Bi2O3
|
hard_negative
| false
| null | 0
| 0.145097
| -1.496631
| true
|
[
"oxide",
"metallic"
] | null |
mp-1080341
|
[
"Se",
"Ce"
] |
[
58,
58,
58,
58,
58,
58,
58,
58,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34
] | 24
| 2
|
[
[
0.31383204460144043,
0.07186339795589447,
0
],
[
0.6861679553985596,
0.9281365871429443,
0
],
[
0.6861679553985596,
0.07186339795589447,
0.5
],
[
0.31383204460144043,
0.9281365871429443,
0.5
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[
0.07186339795589447,
0.31383204460144043,
0
],
[
0.9281365871429443,
0.6861679553985596,
0
],
[
0.07186339795589447,
0.6861679553985596,
0.5
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[
0.9281365871429443,
0.31383204460144043,
0.5
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[
0.2651855945587158,
0.2651855945587158,
0
],
[
0.7348144054412842,
0.7348144054412842,
0
],
[
0.7348144054412842,
0.2651855945587158,
0.5
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[
0.2651855945587158,
0.7348144054412842,
0.5
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[
0.22489258646965027,
0,
0.25
],
[
0.7751073837280273,
0,
0.25
],
[
0.7751073837280273,
0,
0.75
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[
0.22489258646965027,
0,
0.75
],
[
0,
0.22489258646965027,
0.25
],
[
0,
0.7751073837280273,
0.25
],
[
0,
0.7751073837280273,
0.75
],
[
0,
0.22489258646965027,
0.75
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[
0.5,
0,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0
],
[
0,
0.5,
0.5
]
] |
{
"a": 13.65013599395752,
"b": 13.65013599395752,
"c": 8.828665733337402,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 132
|
CeSe2
|
general_inorganic
| false
| null | 0.7132
| 0.538639
| -1.40049
| false
| null | null |
mp-1974672
|
[
"O",
"K"
] |
[
19,
19,
19,
19,
19,
19,
19,
19,
8,
8,
8,
8
] | 12
| 2
|
[
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0.5,
0.5,
0.25
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[
0,
0,
0.5
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[
0.5,
0.5,
0.75
],
[
0,
0,
0
],
[
0.5,
0,
0.25
],
[
0,
0.5,
0.25
],
[
0.2675022780895233,
0.7324976921081543,
0
],
[
0.2675022780895233,
0.2675022780895233,
0.5
],
[
0.7324976921081543,
0.7324976921081543,
0.5
],
[
0.7324976921081543,
0.2675022780895233,
0
]
] |
{
"a": 6.533839225769043,
"b": 6.533839225769043,
"c": 6.463581562042236,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 132
|
K2O
|
general_inorganic
| false
| null | 1.3904
| 0.07153
| -1.107876
| false
|
[
"oxide"
] | null |
mp-20652
|
[
"F",
"Pb"
] |
[
82,
82,
82,
82,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 16
| 2
|
[
[
0.5,
0.5,
0.25
],
[
0.5,
0.5,
0.75
],
[
0,
0,
0.5
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[
0,
0,
0
],
[
0.20311510562896729,
0.7968848943710327,
0.34249261021614075
],
[
0.7968848943710327,
0.20311510562896729,
0.34249261021614075
],
[
0.7968848943710327,
0.7968848943710327,
0.15750737488269806
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[
0.20311510562896729,
0.20311510562896729,
0.15750737488269806
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[
0.2805255353450775,
0.7194744944572449,
0
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0.7194744944572449,
0.5
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[
0.2805255353450775,
0.2805255353450775,
0.5
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[
0.7194744944572449,
0.2805255353450775,
0
],
[
0.20311510562896729,
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0.8424926400184631
],
[
0.20311510562896729,
0.7968848943710327,
0.6575073599815369
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[
0.7968848943710327,
0.20311510562896729,
0.6575073599815369
],
[
0.7968848943710327,
0.7968848943710327,
0.8424926400184631
]
] |
{
"a": 5.342227458953857,
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"c": 8.877957344055176,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 132
|
PbF3
|
general_inorganic
| false
| null | 1.9078
| 0
| -2.264428
| false
|
[
"halide"
] | null |
mp-554665
|
[
"O",
"Si"
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 24
| 2
|
[
[
0.9311950206756592,
0.3138119876384735,
0.5
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[
0.9311950206756592,
0.6861879825592041,
0
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[
0.06880500167608261,
0.6861879825592041,
0.5
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[
0.6861879825592041,
0.9311950206756592,
0
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[
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0.9311950206756592,
0.5
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0.06880500167608261,
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0
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0.3138119876384735,
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0
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[
0.6861879825592041,
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0.5
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0.5
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0
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[
0,
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[
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0.7340360283851624,
0.5
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[
0.26596400141716003,
0.26596400141716003,
0
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[
0,
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0.75
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[
0.23643599450588226,
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0.75
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[
0.7635639905929565,
0,
0.75
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[
0.7635639905929565,
0,
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[
0.5,
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[
0,
0.7635639905929565,
0.75
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[
0.23643599450588226,
0,
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[
0,
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0
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[
0,
0.7635639905929565,
0.25
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[
0,
0.5,
0.5
],
[
0.5,
0,
0
]
] |
{
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"c": 5.560956954956055,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 132
|
SiO2
|
general_inorganic
| false
| null | 5.0136
| 0.204917
| -3.067914
| false
|
[
"oxide",
"silicate"
] | null |
mp-1080856
|
[
"Se",
"Ce"
] |
[
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34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34
] | 48
| 2
|
[
[
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0.5520673990249634,
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[
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[
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[
0.7796884179115295,
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[
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[
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[
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] |
{
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"c": 13.760202407836914,
"alpha": 90,
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}
| 133
|
CeSe2
|
general_inorganic
| false
| null | 0.9867
| 0.537506
| -1.401622
| false
| null | null |
mp-1201202
|
[
"As",
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] |
[
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] | 160
| 2
|
[
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mp-22633
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8
] | 28
| 2
|
[
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[
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] |
{
"a": 8.893994331359863,
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"c": 6.645968437194824,
"alpha": 90,
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"gamma": 90
}
| 135
|
Pb3O4
|
general_inorganic
| false
| null | 1.133
| 0
| -1.446981
| false
|
[
"oxide"
] | null |
mp-555556
|
[
"O",
"Si"
] |
[
14,
14,
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 48
| 2
|
[
[
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[
0.680873692035675,
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] |
{
"a": 9.773600578308105,
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"c": 8.348212242126465,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 135
|
SiO2
|
general_inorganic
| false
| null | 5.774
| 0.01591
| -3.256922
| false
|
[
"oxide",
"silicate"
] | null |
mp-571383
|
[
"Se",
"Pd"
] |
[
46,
46,
46,
46,
46,
46,
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34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34
] | 48
| 2
|
[
[
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0.5
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[
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[
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[
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[
0.32305988669395447,
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[
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0.9035360813140869,
0.75
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[
0.38980621099472046,
0.6769400835037231,
0.22408336400985718
]
] |
{
"a": 11.686169624328613,
"b": 11.686169624328613,
"c": 7.061270236968994,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 135
|
PdSe
|
general_inorganic
| false
| null | 0.1783
| 0.000839
| -0.391119
| false
| null | null |
mp-726
|
[
"O",
"Se"
] |
[
34,
34,
34,
34,
34,
34,
34,
34,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 24
| 2
|
[
[
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0.29259440302848816,
0.5
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[
0.6353549957275391,
0.7074056267738342,
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0.13535499572753906,
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0.5
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[
0.20740559697151184,
0.13535499572753906,
0
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0.5
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[
0.44276440143585205,
0.6737684607505798,
0.5
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[
0.6737684607505798,
0.557235598564148,
0
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[
0.32623153924942017,
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0
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[
0.8262315392494202,
0.05723559856414795,
0
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[
0.05723559856414795,
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0.5
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[
0.942764401435852,
0.8262315392494202,
0.5
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[
0.17376846075057983,
0.942764401435852,
0
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[
0.3609107434749603,
0.13908925652503967,
0.25
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[
0.13908925652503967,
0.6390892863273621,
0.75
],
[
0.8609107136726379,
0.3609107434749603,
0.75
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[
0.6390892863273621,
0.8609107136726379,
0.25
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[
0.6390892863273621,
0.8609107136726379,
0.75
],
[
0.8609107136726379,
0.3609107434749603,
0.25
],
[
0.13908925652503967,
0.6390892863273621,
0.25
],
[
0.3609107434749603,
0.13908925652503967,
0.75
]
] |
{
"a": 8.371859550476074,
"b": 8.371859550476074,
"c": 5.082596778869629,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 135
|
SeO2
|
general_inorganic
| false
| null | 3.2874
| 0
| -1.154144
| false
|
[
"oxide"
] | null |
mp-1014265
|
[
"N",
"Zr"
] |
[
40,
40,
40,
40,
7,
7
] | 6
| 2
|
[
[
0.29612547159194946,
0.29612547159194946,
0
],
[
0.7038745284080505,
0.7038745284080505,
0
],
[
0.20387454330921173,
0.7961254715919495,
0.5
],
[
0.7961254715919495,
0.20387454330921173,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 5.413002967834473,
"b": 5.413002967834473,
"c": 3.3077890872955322,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 136
|
Zr2N
|
hard_negative
| false
| null | 0
| 0
| -1.41073
| true
|
[
"metallic"
] | null |
mp-1014366
|
[
"N",
"Cr"
] |
[
24,
24,
7,
7,
7,
7
] | 6
| 2
|
[
[
0.5,
0.5,
0.5
],
[
0,
0,
0
],
[
0.20103299617767334,
0.7989670038223267,
0.5
],
[
0.7989670038223267,
0.20103299617767334,
0.5
],
[
0.29896700382232666,
0.29896700382232666,
0
],
[
0.7010329961776733,
0.7010329961776733,
0
]
] |
{
"a": 4.650667190551758,
"b": 4.650667190551758,
"c": 2.6524500846862793,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 136
|
CrN2
|
hard_negative
| false
| null | 0
| 0.514687
| 0.01523
| true
|
[
"metallic"
] | null |
mp-1018886
|
[
"O",
"Pd"
] |
[
46,
46,
8,
8,
8,
8
] | 6
| 2
|
[
[
0.5,
0.5,
0.5
],
[
0,
0,
0
],
[
0.80815190076828,
0.19184808433055878,
0.5
],
[
0.19184808433055878,
0.80815190076828,
0.5
],
[
0.3081519305706024,
0.3081519305706024,
0
],
[
0.69184809923172,
0.69184809923172,
0
]
] |
{
"a": 4.522230625152588,
"b": 4.522230625152588,
"c": 3.146273612976074,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 136
|
PdO2
|
hard_negative
| false
| null | 0
| 0
| -0.727527
| true
|
[
"oxide",
"metallic"
] | null |
mp-1039029
|
[
"Mg",
"Cd"
] |
[
12,
12,
48,
48,
48,
48
] | 6
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.300790011882782,
0.300790011882782,
0
],
[
0.699209988117218,
0.699209988117218,
0
],
[
0.800790011882782,
0.1992100030183792,
0.5
],
[
0.1992100030183792,
0.800790011882782,
0.5
]
] |
{
"a": 6.663442134857178,
"b": 6.663442134857178,
"c": 4.444980144500732,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 136
|
MgCd2
|
hard_negative
| false
| null | 0
| 0.430656
| 0.367568
| true
|
[
"metallic"
] | null |
mp-1039192
|
[
"Mg",
"Al"
] |
[
12,
12,
13,
13,
13,
13
] | 6
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.3358460068702698,
0.3358460068702698,
0
],
[
0.6641539931297302,
0.6641539931297302,
0
],
[
0.8358460068702698,
0.16415399312973022,
0.5
],
[
0.16415399312973022,
0.8358460068702698,
0.5
]
] |
{
"a": 5.548695087432861,
"b": 5.548695087432861,
"c": 5.0873589515686035,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 136
|
MgAl2
|
hard_negative
| false
| null | 0
| 0.680846
| 0.668954
| true
|
[
"metallic"
] | null |
mp-1039208
|
[
"Ca",
"Zn"
] |
[
20,
20,
20,
20,
30,
30
] | 6
| 2
|
[
[
0.28215599060058594,
0.28215599060058594,
0
],
[
0.7178440093994141,
0.7178440093994141,
0
],
[
0.7821559906005859,
0.21784399449825287,
0.5
],
[
0.21784399449825287,
0.7821559906005859,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 7.4584879875183105,
"b": 7.4584879875183105,
"c": 3.948378086090088,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 136
|
Ca2Zn
|
hard_negative
| false
| null | 0
| 0.162552
| -0.015983
| true
|
[
"metallic"
] | null |
mp-1039508
|
[
"Mg",
"Ce"
] |
[
58,
58,
58,
58,
12,
12
] | 6
| 2
|
[
[
0.3496280014514923,
0.3496280014514923,
0
],
[
0.6503720283508301,
0.6503720283508301,
0
],
[
0.8496279716491699,
0.1503719985485077,
0.5
],
[
0.1503719985485077,
0.8496279716491699,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 6.195948123931885,
"b": 6.195948123931885,
"c": 5.639420032501221,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 136
|
Ce2Mg
|
hard_negative
| false
| null | 0
| 0.652992
| 0.62873
| true
|
[
"metallic"
] | null |
mp-1058
|
[
"F",
"Pd"
] |
[
46,
46,
9,
9,
9,
9
] | 6
| 2
|
[
[
0.5,
0.5,
0.5
],
[
0,
0,
0
],
[
0.6925226449966431,
0.6925226449966431,
0
],
[
0.19252265989780426,
0.8074773550033569,
0.5
],
[
0.30747732520103455,
0.30747732520103455,
0
],
[
0.8074773550033569,
0.19252265989780426,
0.5
]
] |
{
"a": 4.9759840965271,
"b": 4.9759840965271,
"c": 3.4281718730926514,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 136
|
PdF2
|
hard_negative
| false
| null | 0
| 0.035663
| -1.343499
| true
|
[
"halide",
"metallic"
] | null |
mp-1071541
|
[
"Br",
"Yb"
] |
[
70,
70,
35,
35,
35,
35
] | 6
| 2
|
[
[
0.5,
0.5,
0.5
],
[
0,
0,
0
],
[
0.21966946125030518,
0.7803305387496948,
0.5
],
[
0.7803305387496948,
0.21966946125030518,
0.5
],
[
0.2803305387496948,
0.2803305387496948,
0
],
[
0.7196694612503052,
0.7196694612503052,
0
]
] |
{
"a": 7.107922554016113,
"b": 7.107922554016113,
"c": 3.563474416732788,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 136
|
YbBr2
|
general_inorganic
| false
| null | 4.3169
| 0.251732
| -1.656403
| false
|
[
"halide"
] | null |
mp-1077353
|
[
"H",
"Ti"
] |
[
22,
22,
1,
1,
1,
1
] | 6
| 2
|
[
[
0.5,
0.5,
0.5
],
[
0,
0,
0
],
[
0.17342700064182281,
0.8265730142593384,
0.5
],
[
0.8265730142593384,
0.17342700064182281,
0.5
],
[
0.3265730142593384,
0.3265730142593384,
0
],
[
0.6734269857406616,
0.6734269857406616,
0
]
] |
{
"a": 3.9465460777282715,
"b": 3.9465460777282715,
"c": 3.135909080505371,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 136
|
TiH2
|
hard_negative
| false
| null | 0
| 0.218607
| -0.315251
| true
|
[
"metallic"
] | null |
mp-1077716
|
[
"O",
"Pt"
] |
[
78,
78,
8,
8,
8,
8
] | 6
| 2
|
[
[
0.5,
0.5,
0.5
],
[
0,
0,
0
],
[
0.1904360055923462,
0.8095639944076538,
0.5
],
[
0.8095639944076538,
0.1904360055923462,
0.5
],
[
0.3095639944076538,
0.3095639944076538,
0
],
[
0.6904360055923462,
0.6904360055923462,
0
]
] |
{
"a": 4.596142768859863,
"b": 4.596142768859863,
"c": 3.2500100135803223,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 136
|
PtO2
|
hard_negative
| false
| null | 0
| 0.040444
| -0.886159
| true
|
[
"oxide",
"metallic"
] | null |
mp-1080268
|
[
"Se",
"Ce"
] |
[
58,
58,
34,
34,
34,
34
] | 6
| 2
|
[
[
0.5,
0.5,
0.5
],
[
0,
0,
0
],
[
0.19391199946403503,
0.8060879707336426,
0.5
],
[
0.8060879707336426,
0.19391199946403503,
0.5
],
[
0.30608800053596497,
0.30608800053596497,
0
],
[
0.6939120292663574,
0.6939120292663574,
0
]
] |
{
"a": 6.651491165161133,
"b": 6.651491165161133,
"c": 4.401580810546875,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 136
|
CeSe2
|
general_inorganic
| false
| null | 0.1696
| 0.146275
| -1.792853
| false
| null | null |
mp-10845
|
[
"Te",
"Ir"
] |
[
52,
52,
52,
52,
77,
77
] | 6
| 2
|
[
[
0.6927760243415833,
0.6927760243415833,
0
],
[
0.8072239756584167,
0.19277599453926086,
0.5
],
[
0.30722400546073914,
0.30722400546073914,
0
],
[
0.19277599453926086,
0.8072239756584167,
0.5
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] |
{
"a": 6.1304521560668945,
"b": 6.1304521560668945,
"c": 4.2053728103637695,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 136
|
Te2Ir
|
hard_negative
| false
| null | 0
| 0.2919
| -0.07462
| true
|
[
"metallic"
] | null |
mp-1094222
|
[
"Mg",
"Hf"
] |
[
72,
72,
72,
72,
12,
12
] | 6
| 2
|
[
[
0.3299359977245331,
0.3299359977245331,
0
],
[
0.6700639724731445,
0.6700639724731445,
0
],
[
0.8299360275268555,
0.17006400227546692,
0.5
],
[
0.17006400227546692,
0.8299360275268555,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 5.678631782531738,
"b": 5.678631782531738,
"c": 4.9685821533203125,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 136
|
Hf2Mg
|
hard_negative
| false
| null | 0
| 1.355568
| 1.355568
| true
|
[
"metallic"
] | null |
mp-1094301
|
[
"Mg",
"Sr"
] |
[
38,
38,
12,
12,
12,
12
] | 6
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.347678005695343,
0.347678005695343,
0
],
[
0.652321994304657,
0.652321994304657,
0
],
[
0.847678005695343,
0.15232199430465698,
0.5
],
[
0.15232199430465698,
0.847678005695343,
0.5
]
] |
{
"a": 6.813097953796387,
"b": 6.813097953796387,
"c": 6.438141822814941,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 136
|
SrMg2
|
hard_negative
| false
| null | 0
| 0.69832
| 0.608158
| true
|
[
"metallic"
] | null |
mp-1094628
|
[
"Mg",
"Ga"
] |
[
12,
12,
31,
31,
31,
31
] | 6
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.33983200788497925,
0.33983200788497925,
0
],
[
0.6601679921150208,
0.6601679921150208,
0
],
[
0.8398320078849792,
0.16016800701618195,
0.5
],
[
0.16016800701618195,
0.8398320078849792,
0.5
]
] |
{
"a": 5.498419761657715,
"b": 5.498419761657715,
"c": 5.122682094573975,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 136
|
MgGa2
|
hard_negative
| false
| null | 0
| 0.42639
| 0.306815
| true
|
[
"metallic"
] | null |
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