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-611062
|
[
"Sb",
"Eu"
] |
[
63,
63,
51,
51,
51,
51
] | 6
| 2
|
[
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{
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"alpha": 90,
"beta": 103.32891082763672,
"gamma": 90
}
| 11
|
EuSb2
|
hard_negative
| false
| null | 0
| 0
| -0.843046
| true
|
[
"metallic"
] | null |
mp-615820
|
[
"Pt",
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[
94,
94,
94,
94,
94,
94,
94,
94,
78,
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78
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| 2
|
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{
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"alpha": 90,
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"gamma": 90
}
| 11
|
Pu2Pt
|
hard_negative
| false
| null | 0
| 0.307722
| -0.0596
| true
|
[
"metallic"
] | null |
mp-624668
|
[
"Sb",
"Ba"
] |
[
56,
56,
51,
51,
51,
51
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| 2
|
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{
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"alpha": 90,
"beta": 101.16969299316406,
"gamma": 90
}
| 11
|
BaSb2
|
hard_negative
| false
| null | 0
| 0
| -0.850044
| true
|
[
"metallic"
] | null |
mp-641945
|
[
"Sb",
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[
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51,
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51,
51,
51,
51,
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| 2
|
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{
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| 11
|
Tb2Sb5
|
hard_negative
| false
| null | 0
| 0.023858
| -0.769582
| true
|
[
"metallic"
] | null |
mp-644802
|
[
"C",
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| 11
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C17F5
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mp-669497
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| 11
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Dy5Cl11
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mp-672389
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| 11
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MnTe
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mp-680266
|
[
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| 11
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Sm5Br11
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mp-680443
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| 11
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K4Pb9
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mp-680463
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| 11
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Rb4Pb9
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mp-680742
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| 11
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GdP5
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mp-684679
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0.5502517223358154,
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{
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"alpha": 90,
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"gamma": 90
}
| 11
|
Sb6O13
|
general_inorganic
| false
| null | 1.5408
| 0.024028
| -1.781463
| false
|
[
"oxide"
] | null |
mp-714921
|
[
"O",
"V"
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[
23,
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23,
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8,
8,
8,
8,
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8
] | 38
| 2
|
[
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0.9995275139808655,
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{
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"alpha": 90,
"beta": 100.8483657836914,
"gamma": 90
}
| 11
|
V6O13
|
hard_negative
| false
| null | 0
| 0.043116
| -2.393346
| true
|
[
"oxide",
"metallic"
] | null |
mp-7260
|
[
"P",
"S"
] |
[
15,
15,
15,
15,
15,
15,
15,
15,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 18
| 2
|
[
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[
0.22469408810138702,
0.6110644936561584,
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{
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}
| 11
|
P4S5
|
general_inorganic
| false
| null | 2.5427
| 0.022084
| -0.173069
| false
|
[
"sulfide"
] | null |
mp-7332
|
[
"P",
"Nd"
] |
[
60,
60,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15
] | 12
| 2
|
[
[
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0.008512870408594608,
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0.5986916422843933
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[
0.29559385776519775,
0.03039602003991604,
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] |
{
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"alpha": 90,
"beta": 102.15164947509766,
"gamma": 90
}
| 11
|
NdP5
|
hard_negative
| false
| null | 0
| 0
| -0.645108
| true
|
[
"metallic"
] | null |
mp-7459
|
[
"Mo",
"Te"
] |
[
52,
52,
52,
52,
52,
52,
52,
52,
42,
42,
42,
42
] | 12
| 2
|
[
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0.679536759853363,
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{
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}
| 11
|
Te2Mo
|
hard_negative
| false
| null | 0
| 0.013889
| -0.293483
| true
|
[
"metallic"
] | null |
mp-7493
|
[
"Ca",
"Sb"
] |
[
20,
20,
51,
51,
51,
51
] | 6
| 2
|
[
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0.5907123684883118,
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0.4092876613140106,
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0.049989599734544754,
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] |
{
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"alpha": 90,
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"gamma": 90
}
| 11
|
CaSb2
|
hard_negative
| false
| null | 0
| 0
| -0.740698
| true
|
[
"metallic"
] | null |
mp-775907
|
[
"O",
"Y"
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[
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] | 30
| 2
|
[
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{
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"gamma": 90
}
| 11
|
Y2O3
|
general_inorganic
| false
| null | 3.7011
| 0.041839
| -3.912033
| false
|
[
"oxide"
] | null |
mp-776456
|
[
"O",
"Ti"
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[
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] | 30
| 2
|
[
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{
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}
| 11
|
Ti2O3
|
hard_negative
| false
| null | 0
| 0.047595
| -3.255845
| true
|
[
"oxide",
"metallic"
] | null |
mp-776630
|
[
"O",
"V"
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[
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] | 30
| 2
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[
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}
| 11
|
V2O3
|
general_inorganic
| false
| null | 0.9453
| 0.060644
| -2.473904
| false
|
[
"oxide"
] | null |
mp-782035
|
[
"O",
"Al"
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[
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{
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}
| 11
|
Al2O3
|
general_inorganic
| false
| null | 4.9782
| 0.090078
| -3.336473
| false
|
[
"oxide"
] | null |
mp-826026
|
[
"O",
"W"
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[
74,
74,
8,
8,
8,
8,
8,
8
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| 2
|
[
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{
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}
| 11
|
WO3
|
general_inorganic
| false
| null | 1.3702
| 0.007216
| -2.183644
| false
|
[
"oxide"
] | null |
mp-8357
|
[
"Te",
"U"
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[
92,
92,
52,
52,
52,
52,
52,
52
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| 2
|
[
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{
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}
| 11
|
UTe3
|
hard_negative
| false
| null | 0
| 0.02767
| -0.811493
| true
|
[
"metallic"
] | null |
mp-849071
|
[
"S",
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[
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16,
16,
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16,
16,
16,
16,
16
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{
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}
| 11
|
Cr3S4
|
hard_negative
| false
| null | 0
| 0.021372
| -0.924702
| true
|
[
"sulfide",
"metallic"
] | null |
mp-849581
|
[
"O",
"V"
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[
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| 2
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[
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{
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}
| 11
|
V9O22
|
hard_negative
| false
| null | 0
| 0.039161
| -2.272453
| true
|
[
"oxide",
"metallic"
] | null |
mp-878
|
[
"S",
"Ho"
] |
[
67,
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] | 30
| 2
|
[
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] |
{
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}
| 11
|
Ho2S3
|
general_inorganic
| false
| null | 1.4613
| 0
| -2.37641
| false
|
[
"sulfide"
] | null |
mp-9429
|
[
"Se",
"U"
] |
[
92,
92,
34,
34,
34,
34,
34,
34
] | 8
| 2
|
[
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[
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] |
{
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}
| 11
|
USe3
|
hard_negative
| false
| null | 0
| 0
| -1.286307
| true
|
[
"metallic"
] | null |
mp-978992
|
[
"H",
"Sn"
] |
[
50,
50,
1,
1,
1,
1,
1,
1,
1,
1
] | 10
| 2
|
[
[
0.7604290246963501,
0.75,
0.5722479820251465
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[
0.2395710051059723,
0.25,
0.42775198817253113
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0.6295179724693298,
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0.009665999561548233
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[
0.6367080211639404,
0.75,
0.13092400133609772
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[
0.8652849793434143,
0.25,
0.9325469732284546
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[
0.8758419752120972,
0.25,
0.05462000146508217
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[
0.12415800243616104,
0.75,
0.9453799724578857
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[
0.1347150057554245,
0.75,
0.06745299696922302
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[
0.36329200863838196,
0.25,
0.8690760135650635
],
[
0.3704819977283478,
0.25,
0.9903339743614197
]
] |
{
"a": 4.644179821014404,
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"c": 6.213041305541992,
"alpha": 90,
"beta": 92.5335693359375,
"gamma": 90
}
| 11
|
SnH4
|
hard_negative
| false
| null | 0
| 0.199403
| 0.199403
| true
|
[
"metallic"
] | null |
mp-979261
|
[
"Ti",
"Pd"
] |
[
22,
22,
46,
46
] | 4
| 2
|
[
[
0.9547891020774841,
0.25,
0.7003275156021118
],
[
0.04521087929606438,
0.75,
0.29967251420021057
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[
0.5118035674095154,
0.25,
0.18446052074432373
],
[
0.4881964325904846,
0.75,
0.8155394792556763
]
] |
{
"a": 2.780785083770752,
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"c": 4.891135215759277,
"alpha": 90,
"beta": 93.02821350097656,
"gamma": 90
}
| 11
|
TiPd
|
hard_negative
| false
| null | 0
| 0.011486
| -0.542538
| true
|
[
"metallic"
] | null |
mp-9848
|
[
"P",
"Pr"
] |
[
59,
59,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15
] | 12
| 2
|
[
[
0.990026593208313,
0.25,
0.6495842337608337
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[
0.009973379783332348,
0.75,
0.35041576623916626
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0.7032819390296936,
0.25,
0.09584493190050125
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[
0.2967180609703064,
0.75,
0.9041550755500793
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0.3865959346294403,
0.41034531593322754,
0.04863204061985016
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[
0.6134040355682373,
0.9103453159332275,
0.951367974281311
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[
0.6134040355682373,
0.5896546840667725,
0.951367974281311
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[
0.3865959346294403,
0.08965469151735306,
0.04863204061985016
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[
0.29718148708343506,
0.469186007976532,
0.40065357089042664
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[
0.7028185129165649,
0.969186007976532,
0.5993464589118958
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[
0.7028185129165649,
0.530813992023468,
0.5993464589118958
],
[
0.29718148708343506,
0.03081399016082287,
0.40065357089042664
]
] |
{
"a": 5.08836030960083,
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"c": 5.48600435256958,
"alpha": 90,
"beta": 102.14801788330078,
"gamma": 90
}
| 11
|
PrP5
|
hard_negative
| false
| null | 0
| 0
| -0.640913
| true
|
[
"metallic"
] | null |
mp-9849
|
[
"P",
"Sm"
] |
[
62,
62,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15
] | 12
| 2
|
[
[
0.9930688738822937,
0.25,
0.6509851813316345
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[
0.006931140087544918,
0.75,
0.3490147888660431
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[
0.7113378643989563,
0.25,
0.10032045096158981
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[
0.2886621654033661,
0.75,
0.8996795415878296
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[
0.38589736819267273,
0.40919360518455505,
0.047021571546792984
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[
0.6141026020050049,
0.9091936349868774,
0.9529784321784973
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[
0.6141026020050049,
0.5908063650131226,
0.9529784321784973
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[
0.38589736819267273,
0.09080638736486435,
0.047021571546792984
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[
0.29260924458503723,
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0.7073907852172852,
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[
0.7073907852172852,
0.5300248265266418,
0.5981829166412354
],
[
0.29260924458503723,
0.03002483956515789,
0.40181708335876465
]
] |
{
"a": 5.019465923309326,
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"c": 5.419004917144775,
"alpha": 90,
"beta": 102.20436096191406,
"gamma": 90
}
| 11
|
SmP5
|
hard_negative
| false
| null | 0.0094
| 0
| -0.645205
| false
| null | null |
mp-9850
|
[
"P",
"Dy"
] |
[
66,
66,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15
] | 12
| 2
|
[
[
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0.25,
0.6525197625160217
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[
0.002740229945629835,
0.75,
0.34748023748397827
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0.7194238305091858,
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0.10606416314840317
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[
0.2805761992931366,
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0.38518112897872925,
0.4079454839229584,
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0.6148188710212708,
0.907945454120636,
0.954480767250061
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0.6148188710212708,
0.592054545879364,
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[
0.38518112897872925,
0.09205452352762222,
0.045519229024648666
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0.2882564067840576,
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0.4031572639942169
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0.7117435932159424,
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0.7117435932159424,
0.5288388729095459,
0.5968427658081055
],
[
0.2882564067840576,
0.028838850557804108,
0.4031572639942169
]
] |
{
"a": 4.958235740661621,
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"c": 5.349501609802246,
"alpha": 90,
"beta": 102.28739929199219,
"gamma": 90
}
| 11
|
DyP5
|
hard_negative
| false
| null | 0.0937
| 0
| -0.637058
| false
| null | null |
mp-9852
|
[
"P",
"Tm"
] |
[
69,
69,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15
] | 12
| 2
|
[
[
0.9992015361785889,
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[
0.0007984599797055125,
0.75,
0.3473086357116699
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0.7241635322570801,
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[
0.27583643794059753,
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0.8913801908493042
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0.3847639858722687,
0.4071473479270935,
0.044316429644823074
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0.6152360439300537,
0.9071473479270935,
0.9556835889816284
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0.6152360439300537,
0.5928526520729065,
0.9556835889816284
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[
0.3847639858722687,
0.0928526371717453,
0.044316429644823074
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[
0.28574317693710327,
0.4715502858161926,
0.4036675989627838
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[
0.7142568230628967,
0.9715502858161926,
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0.7142568230628967,
0.5284497141838074,
0.5963324308395386
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[
0.28574317693710327,
0.028449710458517075,
0.4036675989627838
]
] |
{
"a": 4.924088001251221,
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"c": 5.310211181640625,
"alpha": 90,
"beta": 102.4085464477539,
"gamma": 90
}
| 11
|
TmP5
|
general_inorganic
| false
| null | 0.1259
| 0
| -0.616732
| false
| null | null |
mp-9853
|
[
"P",
"Lu"
] |
[
71,
71,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15
] | 12
| 2
|
[
[
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0.25,
0.6527894139289856
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[
0.9999452829360962,
0.75,
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[
0.2736384868621826,
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0.3843695819377899,
0.4066794812679291,
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0.6156303882598877,
0.5933205485343933,
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0.09332051873207092,
0.04352632164955139
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0.28425702452659607,
0.4718524217605591,
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0.7157430052757263,
0.9718524217605591,
0.5960193872451782
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0.7157430052757263,
0.5281475782394409,
0.5960193872451782
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[
0.28425702452659607,
0.028147589415311813,
0.40398064255714417
]
] |
{
"a": 4.905782699584961,
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"c": 5.28647518157959,
"alpha": 90,
"beta": 102.49851989746094,
"gamma": 90
}
| 11
|
LuP5
|
general_inorganic
| false
| null | 0.1367
| 0.008187
| -0.597846
| false
| null | null |
mp-9854
|
[
"P",
"Y"
] |
[
39,
39,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15
] | 12
| 2
|
[
[
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0.3856646418571472,
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0.6143353581428528,
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0.5972414612770081
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[
0.2888580858707428,
0.028926029801368713,
0.40275850892066956
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] |
{
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"alpha": 90,
"beta": 102.27344512939453,
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}
| 11
|
YP5
|
general_inorganic
| false
| null | 0.1371
| 0
| -0.639199
| false
| null | null |
mp-9920
|
[
"S",
"Ti"
] |
[
22,
22,
16,
16,
16,
16,
16,
16
] | 8
| 2
|
[
[
0.7186903357505798,
0.25,
0.35057541728019714
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[
0.28130969405174255,
0.75,
0.6494245529174805
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0.11700771749019623,
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0.8190010190010071
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[
0.8829922676086426,
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[
0.7605335712432861,
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0.5487866401672363
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0.23946641385555267,
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[
0.4808015525341034,
0.75,
0.18248431384563446
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[
0.519198477268219,
0.25,
0.8175156712532043
]
] |
{
"a": 5.033155918121338,
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"c": 8.97319507598877,
"alpha": 90,
"beta": 96.83110809326172,
"gamma": 90
}
| 11
|
TiS3
|
general_inorganic
| false
| null | 0.2261
| 0
| -1.341742
| false
|
[
"sulfide"
] | null |
mp-9921
|
[
"S",
"Zr"
] |
[
40,
40,
16,
16,
16,
16,
16,
16
] | 8
| 2
|
[
[
0.715241551399231,
0.25,
0.348213255405426
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[
0.28475844860076904,
0.75,
0.651786744594574
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0.12573562562465668,
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0.8742643594741821,
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0.23786358535289764,
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0.47661566734313965,
0.75,
0.17618738114833832
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[
0.5233843326568604,
0.25,
0.8238126039505005
]
] |
{
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"alpha": 90,
"beta": 97.42242431640625,
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}
| 11
|
ZrS3
|
general_inorganic
| false
| null | 1.1133
| 0
| -1.574733
| false
|
[
"sulfide"
] | null |
mp-9983
|
[
"Se",
"Ta"
] |
[
73,
73,
73,
73,
34,
34,
34,
34,
34,
34
] | 10
| 2
|
[
[
0.8868964910507202,
0.25,
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0.11310351639986038,
0.75,
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0.75,
0.7950382828712463
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[
0.4756191372871399,
0.25,
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]
] |
{
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"alpha": 90,
"beta": 104.45284271240234,
"gamma": 90
}
| 11
|
Ta2Se3
|
hard_negative
| false
| null | 0
| 0.005319
| -0.842735
| true
|
[
"metallic"
] | null |
mp-1198478
|
[
"N",
"Br"
] |
[
35,
35,
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7,
7,
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7,
7,
7,
7,
7,
7,
7,
7,
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] | 64
| 2
|
[
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[
0.7525364756584167,
0.49451449513435364,
0.3737514913082123
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[
0.7502825260162354,
0.24560649693012238,
0.49610450863838196
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[
0.25028249621391296,
0.25439348816871643,
0.49610450863838196
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[
0.7543935179710388,
0.25028249621391296,
0.7461044788360596
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[
0.7456064820289612,
0.7502825260162354,
0.7461044788360596
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[
0.24971750378608704,
0.7543935179710388,
0.49610450863838196
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[
0.7497174739837646,
0.7456064820289612,
0.49610450863838196
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[
0.24560649693012238,
0.7497174739837646,
0.7461044788360596
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[
0.25439348816871643,
0.24971750378608704,
0.7461044788360596
]
] |
{
"a": 11.933770179748535,
"b": 11.933770179748535,
"c": 23.966453552246094,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 110
|
Zn3As2
|
general_inorganic
| false
| null | 0.1464
| 0.002249
| -0.141373
| false
| null | null |
mp-1078123
|
[
"H",
"Ti"
] |
[
22,
22,
22,
22,
1,
1,
1
] | 7
| 2
|
[
[
0.2554910182952881,
0.2554910182952881,
0.2597206234931946
],
[
0.7445089817047119,
0.7445089817047119,
0.2597206234931946
],
[
0.7445089817047119,
0.2554910182952881,
0.7402793765068054
],
[
0.2554910182952881,
0.7445089817047119,
0.7402793765068054
],
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0
]
] |
{
"a": 4.221109867095947,
"b": 4.221109867095947,
"c": 4.368908882141113,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 111
|
Ti4H3
|
hard_negative
| false
| null | 0
| 0.041703
| -0.309911
| true
|
[
"metallic"
] | null |
mp-1095024
|
[
"H",
"Ti"
] |
[
22,
22,
22,
22,
1,
1,
1,
1,
1
] | 9
| 2
|
[
[
0.7435447573661804,
0.25645527243614197,
0.7544347047805786
],
[
0.25645527243614197,
0.7435447573661804,
0.7544347047805786
],
[
0.25645527243614197,
0.25645527243614197,
0.24556531012058258
],
[
0.7435447573661804,
0.7435447573661804,
0.24556531012058258
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[
0.5,
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0.5
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[
0.5,
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0
],
[
0,
0.5,
0.5
],
[
0,
0.5,
0
],
[
0,
0,
0.5
]
] |
{
"a": 4.2464399337768555,
"b": 4.2464399337768555,
"c": 4.502307415008545,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 111
|
Ti4H5
|
hard_negative
| false
| null | 0
| 0.009859
| -0.441571
| true
|
[
"metallic"
] | null |
mp-1209822
|
[
"S",
"Nd"
] |
[
60,
60,
60,
60,
16,
16,
16,
16,
16,
16,
16
] | 11
| 2
|
[
[
0.2458295226097107,
0.2458295226097107,
0.27028343081474304
],
[
0.7541704773902893,
0.7541704773902893,
0.27028343081474304
],
[
0.2458295226097107,
0.7541704773902893,
0.7297165393829346
],
[
0.7541704773902893,
0.2458295226097107,
0.7297165393829346
],
[
0.25289657711982727,
0.25289657711982727,
0.6360452771186829
],
[
0.7471034526824951,
0.7471034526824951,
0.6360452771186829
],
[
0.25289657711982727,
0.7471034526824951,
0.36395472288131714
],
[
0.7471034526824951,
0.25289657711982727,
0.36395472288131714
],
[
0,
0,
0
],
[
0.5,
0,
0
],
[
0,
0.5,
0
]
] |
{
"a": 5.619140625,
"b": 5.619140625,
"c": 8.069220542907715,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 111
|
Nd4S7
|
hard_negative
| false
| null | 0
| 0.059381
| -2.124232
| true
|
[
"sulfide",
"metallic"
] | null |
mp-615138
|
[
"F",
"Mn"
] |
[
25,
25,
25,
25,
9,
9,
9,
9,
9,
9,
9,
9
] | 12
| 2
|
[
[
0,
0,
0.5
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0
],
[
0.5,
0,
0
],
[
0.22316250205039978,
0.7768375277519226,
0.2598699927330017
],
[
0.7768375277519226,
0.22316250205039978,
0.2598699927330017
],
[
0.2819114923477173,
0.2819114923477173,
0.23085099458694458
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[
0.7180885076522827,
0.7180885076522827,
0.23085099458694458
],
[
0.22316250205039978,
0.22316250205039978,
0.7401300072669983
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[
0.7180885076522827,
0.2819114923477173,
0.7691490054130554
],
[
0.2819114923477173,
0.7180885076522827,
0.7691490054130554
],
[
0.7768375277519226,
0.7768375277519226,
0.7401300072669983
]
] |
{
"a": 5.283996105194092,
"b": 5.283996105194092,
"c": 5.260414123535156,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 111
|
MnF2
|
general_inorganic
| false
| null | 3.283
| 0.054659
| -2.912308
| false
|
[
"halide"
] | null |
mp-1019086
|
[
"C",
"N"
] |
[
6,
6,
7,
7,
7,
7
] | 6
| 2
|
[
[
0.5,
0.5,
0
],
[
0,
0,
0
],
[
0.15442000329494476,
0.34558001160621643,
0.1607999950647354
],
[
0.34558001160621643,
0.845579981803894,
0.8392000198364258
],
[
0.845579981803894,
0.654420018196106,
0.1607999950647354
],
[
0.654420018196106,
0.15442000329494476,
0.8392000198364258
]
] |
{
"a": 3.312999963760376,
"b": 3.312999963760376,
"c": 4.748000144958496,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 113
|
CN2
|
general_inorganic
| false
| null | 4.6605
| 0.373986
| 0.373986
| false
| null | null |
mp-1281333
|
[
"O",
"Cr"
] |
[
24,
24,
8,
8,
8,
8
] | 6
| 2
|
[
[
0.5,
0,
0.23845049738883972
],
[
0,
0.5,
0.7615494728088379
],
[
0.20170700550079346,
0.7017070055007935,
0.25362348556518555
],
[
0.7982929944992065,
0.29829299449920654,
0.25362348556518555
],
[
0.29829299449920654,
0.20170700550079346,
0.7463765144348145
],
[
0.7017070055007935,
0.7982929944992065,
0.7463765144348145
]
] |
{
"a": 4.471343040466309,
"b": 4.471343040466309,
"c": 2.995176076889038,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 113
|
CrO2
|
hard_negative
| false
| null | 0.0147
| 0.005453
| -2.042248
| false
|
[
"oxide"
] | null |
mp-1546836
|
[
"Ca",
"Sb"
] |
[
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51
] | 54
| 2
|
[
[
0,
0.5,
0.6346690654754639
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[
0.5,
0,
0.36533093452453613
],
[
0.8692999482154846,
0.6307000517845154,
0.000834774982649833
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[
0.6307000517845154,
0.13070005178451538,
0.9991652369499207
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[
0.13070005178451538,
0.3692999482154846,
0.000834774982649833
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[
0.3692999482154846,
0.8692999482154846,
0.9991652369499207
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[
0.9108607769012451,
0.7931491136550903,
0.4986575245857239
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[
0.5891392230987549,
0.29314911365509033,
0.5013424754142761
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[
0.08913922309875488,
0.20685088634490967,
0.4986575245857239
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[
0.4108607769012451,
0.7068508863449097,
0.5013424754142761
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[
0.7931491136550903,
0.08913922309875488,
0.5013424754142761
],
[
0.7068508863449097,
0.5891392230987549,
0.4986575245857239
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[
0.20685088634490967,
0.9108607769012451,
0.5013424754142761
],
[
0.29314911365509033,
0.4108607769012451,
0.4986575245857239
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[
0,
0.5,
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0.7904391884803772,
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0.7095608115196228,
0.4239062964916229,
0.21200144290924072
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[
0.2095608115196228,
0.07609371095895767,
0.7879985570907593
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[
0.2904391884803772,
0.5760937333106995,
0.21200144290924072
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[
0.9239062666893005,
0.2095608115196228,
0.21200144290924072
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[
0.5760937333106995,
0.7095608115196228,
0.7879985570907593
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[
0.07609371095895767,
0.7904391884803772,
0.21200144290924072
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[
0.4239062964916229,
0.2904391884803772,
0.7879985570907593
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[
0.2971629798412323,
0.5695745348930359,
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[
0.2028370052576065,
0.0695745199918747,
0.18242011964321136
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[
0.7028369903564453,
0.4304254651069641,
0.8175798654556274
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[
0.7971630096435547,
0.9304254651069641,
0.18242011964321136
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[
0.5695745348930359,
0.7028369903564453,
0.18242011964321136
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[
0.9304254651069641,
0.2028370052576065,
0.8175798654556274
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[
0.4304254651069641,
0.2971629798412323,
0.18242011964321136
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[
0.0695745199918747,
0.7971630096435547,
0.8175798654556274
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[
0.5,
0.5,
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[
0,
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0.34832027554512024
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[
0.5,
0.5,
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[
0,
0,
0.6516797542572021
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[
0.6446129083633423,
0.8553870916366577,
0.5369242429733276
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[
0.8553870916366577,
0.3553870916366577,
0.46307578682899475
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[
0.3553870916366577,
0.1446128934621811,
0.5369242429733276
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[
0.1446128934621811,
0.6446129083633423,
0.46307578682899475
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[
0.6264243125915527,
0.8735756874084473,
0.9851981401443481
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[
0.8735756874084473,
0.3735756576061249,
0.01480187475681305
],
[
0.3735756576061249,
0.12642434239387512,
0.9851981401443481
],
[
0.12642434239387512,
0.6264243125915527,
0.01480187475681305
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[
0.8369844555854797,
0.6630155444145203,
0.7365398406982422
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[
0.6630155444145203,
0.16301555931568146,
0.2634601593017578
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[
0.16301555931568146,
0.33698445558547974,
0.7365398406982422
],
[
0.33698445558547974,
0.8369844555854797,
0.2634601593017578
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[
0.8193574547767639,
0.6806425452232361,
0.2612065076828003
],
[
0.6806425452232361,
0.1806425303220749,
0.7387934923171997
],
[
0.1806425303220749,
0.3193574547767639,
0.2612065076828003
],
[
0.3193574547767639,
0.8193574547767639,
0.7387934923171997
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] |
{
"a": 12.268526077270508,
"b": 12.268526077270508,
"c": 11.3679780960083,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 113
|
Ca16Sb11
|
hard_negative
| false
| null | 0
| 0
| -1.203564
| true
|
[
"metallic"
] | null |
mp-20683
|
[
"Cu",
"Se"
] |
[
29,
29,
29,
29,
29,
29,
34,
34,
34,
34
] | 10
| 2
|
[
[
0.5,
0.5,
0
],
[
0,
0,
0
],
[
0.6438167095184326,
0.1438167244195938,
0.7599866390228271
],
[
0.8561832904815674,
0.6438167095184326,
0.24001337587833405
],
[
0.1438167244195938,
0.356183260679245,
0.24001337587833405
],
[
0.356183260679245,
0.8561832904815674,
0.7599866390228271
],
[
0.7689213156700134,
0.2689213156700134,
0.2646130323410034
],
[
0.7310786843299866,
0.7689213156700134,
0.7353869676589966
],
[
0.2689213156700134,
0.23107868432998657,
0.7353869676589966
],
[
0.23107868432998657,
0.7310786843299866,
0.2646130323410034
]
] |
{
"a": 6.325038909912109,
"b": 6.325038909912109,
"c": 4.31788969039917,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 113
|
Cu3Se2
|
hard_negative
| false
| null | 0
| 0
| -0.18989
| true
|
[
"metallic"
] | null |
mp-2235359
|
[
"O",
"W"
] |
[
74,
74,
74,
74,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 16
| 2
|
[
[
0.23966799676418304,
0.7396680116653442,
0.030513999983668327
],
[
0.7603319883346558,
0.26033198833465576,
0.030513999983668327
],
[
0.26033198833465576,
0.23966799676418304,
0.9694859981536865
],
[
0.7396680116653442,
0.7603319883346558,
0.9694859981536865
],
[
0.24753199517726898,
0.7475320100784302,
0.5069310069084167
],
[
0.7475320100784302,
0.7524679899215698,
0.49306899309158325
],
[
0.7524679899215698,
0.2524679899215698,
0.5069310069084167
],
[
0.2524679899215698,
0.24753199517726898,
0.49306899309158325
],
[
0.7504169940948486,
0.5030410289764404,
0.0007730000070296228
],
[
0.7495830059051514,
0.0030410001054406166,
0.999226987361908
],
[
0.49695900082588196,
0.7504169940948486,
0.999226987361908
],
[
0.24958300590515137,
0.49695900082588196,
0.0007730000070296228
],
[
0.5030410289764404,
0.24958300590515137,
0.999226987361908
],
[
0.9969589710235596,
0.7495830059051514,
0.0007730000070296228
],
[
0.0030410001054406166,
0.25041699409484863,
0.0007730000070296228
],
[
0.25041699409484863,
0.9969589710235596,
0.999226987361908
]
] |
{
"a": 7.718553066253662,
"b": 7.718553066253662,
"c": 3.8825600147247314,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 113
|
WO3
|
general_inorganic
| false
| null | 1.3106
| 0.006369
| -2.184491
| false
|
[
"oxide"
] | null |
mp-239
|
[
"S",
"Ba"
] |
[
56,
56,
16,
16,
16,
16,
16,
16
] | 8
| 2
|
[
[
0.5,
0.5,
0
],
[
0,
0,
0
],
[
0.8221208453178406,
0.6778791546821594,
0.47518715262413025
],
[
0.32212087512016296,
0.8221208453178406,
0.5248128175735474
],
[
0,
0.5,
0.2115096002817154
],
[
0.5,
0,
0.7884904146194458
],
[
0.17787912487983704,
0.32212087512016296,
0.47518715262413025
],
[
0.6778791546821594,
0.17787912487983704,
0.5248128175735474
]
] |
{
"a": 6.9519548416137695,
"b": 6.9519548416137695,
"c": 4.2160115242004395,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 113
|
BaS3
|
general_inorganic
| false
| null | 1.3913
| 0
| -1.434293
| false
|
[
"sulfide"
] | null |
mp-31284
|
[
"Na",
"Sn"
] |
[
11,
11,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50
] | 12
| 2
|
[
[
0.5,
0,
0.7894361019134521
],
[
0,
0.5,
0.21056391298770905
],
[
0.3426382839679718,
0.8426382541656494,
0.18104484677314758
],
[
0.8426382541656494,
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|
[
"O",
"Bi"
] |
[
83,
83,
83,
83,
83,
83,
83,
83,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 20
| 2
|
[
[
0.7586053609848022,
0.4743562638759613,
0.7641432881355286
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[
0.24139460921287537,
0.5256437659263611,
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0.4743562638759613,
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0.5256437659263611,
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0.7413946390151978,
0.9743562340736389,
0.7358567118644714
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0.25860539078712463,
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0.025643739849328995,
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0,
0.5,
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0.5,
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0,
0.5,
0.09466876834630966
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[
0.7114701867103577,
0.31850743293762207,
0.45557284355163574
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0.2885298430919647,
0.6814925670623779,
0.45557284355163574
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0.31850743293762207,
0.2885298430919647,
0.5444271564483643
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[
0.6814925670623779,
0.7114701867103577,
0.5444271564483643
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[
0.18149256706237793,
0.7885298132896423,
0.9555728435516357
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[
0.21147017180919647,
0.18149256706237793,
0.04442714899778366
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[
0.7885298132896423,
0.8185074329376221,
0.04442714899778366
],
[
0.8185074329376221,
0.21147017180919647,
0.9555728435516357
]
] |
{
"a": 7.839954376220703,
"b": 7.839954376220703,
"c": 5.578773498535156,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 114
|
Bi2O3
|
general_inorganic
| false
| null | 1.6582
| 0.019472
| -1.622256
| false
|
[
"oxide"
] | null |
mp-27519
|
[
"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,
8,
8,
8,
8,
8,
8,
8,
8
] | 32
| 2
|
[
[
0.5111407041549683,
0.27322694659233093,
0.5618962645530701
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[
0.48885929584503174,
0.7267730236053467,
0.5618962645530701
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[
0.27322694659233093,
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0.7267730236053467,
0.5111407041549683,
0.4381037652492523
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0.7732269763946533,
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0.9888592958450317,
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0.011140700429677963,
0.22677305340766907,
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0.22677305340766907,
0.9888592958450317,
0.06189623847603798
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0.6009440422058105,
0.25427716970443726,
0.8133049011230469
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0.39905595779418945,
0.7457228302955627,
0.8133049011230469
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0.25427716970443726,
0.39905595779418945,
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0.7457228302955627,
0.6009440422058105,
0.18669509887695312
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[
0.7542771697044373,
0.10094404220581055,
0.3133049011230469
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[
0.8990559577941895,
0.7542771697044373,
0.6866950988769531
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[
0.10094404220581055,
0.24572284519672394,
0.6866950988769531
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0.24572284519672394,
0.8990559577941895,
0.3133049011230469
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0.11813262850046158,
0.8976911306381226,
0.8401708602905273
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0.10230889171361923,
0.11813262850046158,
0.15982915461063385
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0.8976911306381226,
0.8818673491477966,
0.15982915461063385
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0.8818673491477966,
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0.6181326508522034,
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0.381867378950119,
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0.39769110083580017,
0.6181326508522034,
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0.6023088693618774,
0.381867378950119,
0.34017086029052734
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0.3428820073604584,
0.05772538110613823,
0.8889613151550293
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[
0.9422746300697327,
0.3428820073604584,
0.1110386773943901
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[
0.05772538110613823,
0.657118022441864,
0.1110386773943901
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[
0.657118022441864,
0.9422746300697327,
0.8889613151550293
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[
0.842881977558136,
0.44227463006973267,
0.6110386848449707
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[
0.15711799263954163,
0.5577253699302673,
0.6110386848449707
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[
0.5577253699302673,
0.842881977558136,
0.3889613151550293
],
[
0.44227463006973267,
0.15711799263954163,
0.3889613151550293
]
] |
{
"a": 9.63558292388916,
"b": 9.63558292388916,
"c": 5.272062301635742,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 114
|
SeO3
|
general_inorganic
| false
| null | 2.4312
| 0.020287
| -0.874018
| false
|
[
"oxide"
] | null |
mp-560152
|
[
"O",
"Si"
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 48
| 2
|
[
[
0.07594600319862366,
0.1556520015001297,
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[
0.19990600645542145,
0.597461998462677,
0.723101019859314
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[
0.42405399680137634,
0.6556519865989685,
0.5107049942016602
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[
0.6556519865989685,
0.5759459733963013,
0.48929500579833984
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0.097461998462677,
0.6999059915542603,
0.22310100495815277
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[
0.1556520015001297,
0.9240540266036987,
0.010704999789595604
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[
0.5759459733963013,
0.3443480134010315,
0.5107049942016602
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[
0.8000940084457397,
0.402538001537323,
0.723101019859314
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0.6999059915542603,
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0.776898980140686
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0.597461998462677,
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0.902538001537323,
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0.22310100495815277
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0.30009400844573975,
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0.402538001537323,
0.19990600645542145,
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[
0.3443480134010315,
0.42405399680137634,
0.48929500579833984
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[
0.9240540266036987,
0.8443480134010315,
0.9892950057983398
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[
0.8443480134010315,
0.07594600319862366,
0.010704999789595604
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[
0.816806972026825,
0.8200989961624146,
0.7924879789352417
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[
0.8200989961624146,
0.18319299817085266,
0.2075120061635971
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[
0.6085259914398193,
0.8603039979934692,
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[
0.13969600200653076,
0.6085259914398193,
0.0012290000449866056
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[
0.5440469980239868,
0.6189690232276917,
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[
0.5385010242462158,
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[
0.03850099816918373,
0.26458001136779785,
0.17037799954414368
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[
0.9559530019760132,
0.11896900087594986,
0.8339980244636536
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[
0.6189690232276917,
0.4559530019760132,
0.3339979946613312
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[
0.7645800113677979,
0.5385010242462158,
0.6703780293464661
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[
0.4559530019760132,
0.38103100657463074,
0.6660019755363464
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[
0.8810309767723083,
0.9559530019760132,
0.16600200533866882
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[
0.46149900555610657,
0.7645800113677979,
0.3296220004558563
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[
0.18319299817085266,
0.17990100383758545,
0.7924879789352417
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[
0.17990100383758545,
0.816806972026825,
0.2075120061635971
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[
0.23542000353336334,
0.46149900555610657,
0.6703780293464661
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[
0.36030399799346924,
0.10852599889039993,
0.4987710118293762
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[
0.6396960020065308,
0.8914740085601807,
0.4987710118293762
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[
0.32009899616241455,
0.31680700182914734,
0.2924880087375641
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[
0.7354199886322021,
0.03850099816918373,
0.8296219706535339
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[
0.6799010038375854,
0.683193027973175,
0.2924880087375641
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[
0.11896900087594986,
0.044047001749277115,
0.16600200533866882
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[
0.10852599889039993,
0.6396960020065308,
0.5012289881706238
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[
0.8914740085601807,
0.36030399799346924,
0.5012289881706238
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[
0.26458001136779785,
0.9614989757537842,
0.8296219706535339
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[
0.9614989757537842,
0.7354199886322021,
0.17037799954414368
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[
0.044047001749277115,
0.8810309767723083,
0.8339980244636536
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[
0.683193027973175,
0.32009899616241455,
0.7075120210647583
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[
0.31680700182914734,
0.6799010038375854,
0.7075120210647583
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[
0.38103100657463074,
0.5440469980239868,
0.3339979946613312
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[
0.8603039979934692,
0.39147400856018066,
0.0012290000449866056
],
[
0.39147400856018066,
0.13969600200653076,
0.9987710118293762
]
] |
{
"a": 11.593485832214355,
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"c": 5.192200183868408,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 114
|
SiO2
|
general_inorganic
| false
| null | 5.6007
| 0.103626
| -3.169206
| false
|
[
"oxide",
"silicate"
] | null |
mp-7818
|
[
"Se",
"Pd"
] |
[
46,
46,
46,
46,
46,
46,
46,
46,
34,
34
] | 10
| 2
|
[
[
0.768349826335907,
0.37082749605178833,
0.8444505333900452
],
[
0.8708274960517883,
0.268349826335907,
0.34445053339004517
],
[
0.12917250394821167,
0.731650173664093,
0.34445053339004517
],
[
0.6291725039482117,
0.768349826335907,
0.15554946660995483
],
[
0.268349826335907,
0.12917250394821167,
0.6555494666099548
],
[
0.731650173664093,
0.8708274960517883,
0.6555494666099548
],
[
0.23165017366409302,
0.6291725039482117,
0.8444505333900452
],
[
0.37082749605178833,
0.23165017366409302,
0.15554946660995483
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] |
{
"a": 5.280742645263672,
"b": 5.280742645263672,
"c": 5.688633918762207,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 114
|
Pd4Se
|
hard_negative
| false
| null | 0
| 0
| -0.167827
| true
|
[
"metallic"
] | null |
mp-7819
|
[
"S",
"Pd"
] |
[
46,
46,
46,
46,
46,
46,
46,
46,
16,
16
] | 10
| 2
|
[
[
0.7681326866149902,
0.3523626923561096,
0.842174232006073
],
[
0.8523626923561096,
0.26813265681266785,
0.342174232006073
],
[
0.14763732254505157,
0.7318673133850098,
0.342174232006073
],
[
0.6476373076438904,
0.7681326866149902,
0.1578257828950882
],
[
0.26813265681266785,
0.14763732254505157,
0.657825767993927
],
[
0.7318673133850098,
0.8523626923561096,
0.657825767993927
],
[
0.23186734318733215,
0.6476373076438904,
0.842174232006073
],
[
0.3523626923561096,
0.23186734318733215,
0.1578257828950882
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] |
{
"a": 5.154641151428223,
"b": 5.154641151428223,
"c": 5.628101825714111,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 114
|
Pd4S
|
hard_negative
| false
| null | 0
| 0.002573
| -0.207092
| true
|
[
"sulfide",
"metallic"
] | null |
mp-1017551
|
[
"O",
"Bi"
] |
[
83,
83,
8,
8,
8
] | 5
| 2
|
[
[
0.5,
0,
0.22251799702644348
],
[
0,
0.5,
0.7774819731712341
],
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0
]
] |
{
"a": 3.9134490489959717,
"b": 3.9134490489959717,
"c": 5.842644214630127,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 115
|
Bi2O3
|
general_inorganic
| false
| null | 0.1003
| 0.16864
| -1.473087
| false
|
[
"oxide"
] | null |
mp-1078935
|
[
"B",
"C"
] |
[
5,
6,
6,
6,
6,
6,
6,
6
] | 8
| 2
|
[
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0,
0.5,
0.11909499764442444
],
[
0.5,
0,
0.8809049725532532
],
[
0,
0.5,
0.6423450112342834
],
[
0.5,
0,
0.35765498876571655
],
[
0.5,
0.5,
0.24207699298858643
],
[
0.5,
0.5,
0.7579230070114136
]
] |
{
"a": 2.518364906311035,
"b": 2.518364906311035,
"c": 7.494300842285156,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 115
|
BC7
|
hard_negative
| false
| null | 0
| 0.215377
| 0.194975
| true
|
[
"metallic"
] | null |
mp-1181940
|
[
"Cl",
"Cd"
] |
[
48,
17,
17
] | 3
| 2
|
[
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.2311486452817917
],
[
0.5,
0,
0.7688513398170471
]
] |
{
"a": 4.077075481414795,
"b": 4.077075481414795,
"c": 5.346555709838867,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 115
|
CdCl2
|
general_inorganic
| false
| null | 3.1363
| 0.09559
| -1.178926
| false
|
[
"halide"
] | null |
mp-1216050
|
[
"O",
"Y"
] |
[
39,
39,
8,
8,
8
] | 5
| 2
|
[
[
0.5,
0,
0.7887449860572815
],
[
0,
0.5,
0.2112549990415573
],
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0,
0,
0.5
]
] |
{
"a": 3.8061439990997314,
"b": 3.8061439990997314,
"c": 5.557225227355957,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 115
|
Y2O3
|
general_inorganic
| false
| null | 1.5869
| 0.263512
| -3.69036
| false
|
[
"oxide"
] | null |
mp-1217048
|
[
"N",
"Ti"
] |
[
22,
22,
22,
22,
22,
22,
22,
22,
7,
7,
7,
7,
7
] | 13
| 2
|
[
[
0,
0,
0.744007408618927
],
[
0.5,
0.5,
0.2413949817419052
],
[
0,
0.5,
0.015564209781587124
],
[
0.5,
0,
0.5142165422439575
],
[
0,
0,
0.255992591381073
],
[
0.5,
0.5,
0.7586050033569336
],
[
0.5,
0,
0.9844357967376709
],
[
0,
0.5,
0.48578348755836487
],
[
0.5,
0.5,
0
],
[
0,
0,
0.5
],
[
0.5,
0,
0.7509827017784119
],
[
0,
0.5,
0.24901731312274933
],
[
0,
0,
0
]
] |
{
"a": 4.188153266906738,
"b": 4.188153266906738,
"c": 8.595139503479004,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 115
|
Ti8N5
|
hard_negative
| false
| null | 0
| 0.027082
| -1.577474
| true
|
[
"metallic"
] | null |
mp-1217105
|
[
"O",
"Ti"
] |
[
22,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8
] | 11
| 2
|
[
[
0,
0,
0.5
],
[
0,
0.5,
0.24010400474071503
],
[
0.5,
0,
0.7598959803581238
],
[
0,
0.5,
0.03753200173377991
],
[
0.5,
0,
0.5421440005302429
],
[
0,
0,
0.2894980013370514
],
[
0.5,
0.5,
0.7914659976959229
],
[
0.5,
0.5,
0.20853400230407715
],
[
0,
0,
0.710502028465271
],
[
0.5,
0,
0.9624680280685425
],
[
0,
0.5,
0.4578559994697571
]
] |
{
"a": 3.782378911972046,
"b": 3.782378911972046,
"c": 9.618633270263672,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 115
|
Ti3O8
|
hard_negative
| false
| null | 0
| 0.377602
| -2.492625
| true
|
[
"oxide",
"metallic"
] | null |
mp-1217673
|
[
"O",
"Tb"
] |
[
65,
65,
8,
8,
8
] | 5
| 2
|
[
[
0.5,
0,
0.7878919839859009
],
[
0,
0.5,
0.21210800111293793
],
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0,
0,
0.5
]
] |
{
"a": 3.808717966079712,
"b": 3.808717966079712,
"c": 5.5878801345825195,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 115
|
Tb2O3
|
general_inorganic
| false
| null | 1.5609
| 0.244561
| -3.73762
| false
|
[
"oxide"
] | null |
mp-1219167
|
[
"O",
"Sm"
] |
[
62,
62,
8,
8,
8
] | 5
| 2
|
[
[
0.5,
0,
0.7867090106010437
],
[
0,
0.5,
0.2132910043001175
],
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0,
0,
0.5
]
] |
{
"a": 3.8918280601501465,
"b": 3.8918280601501465,
"c": 5.713612079620361,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 115
|
Sm2O3
|
general_inorganic
| false
| null | 1.7192
| 0.215818
| -3.646134
| false
|
[
"oxide"
] | null |
mp-1219669
|
[
"O",
"Pu"
] |
[
94,
94,
8,
8,
8
] | 5
| 2
|
[
[
0.5,
0,
0.7661389708518982
],
[
0,
0.5,
0.23386099934577942
],
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0,
0,
0.5
]
] |
{
"a": 3.837773084640503,
"b": 3.837773084640503,
"c": 5.478734016418457,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 115
|
Pu2O3
|
hard_negative
| false
| null | 0
| 0.101382
| -3.203671
| true
|
[
"oxide",
"metallic"
] | null |
mp-1222421
|
[
"Li",
"N"
] |
[
3,
3,
3,
7,
7
] | 5
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0,
0,
0.5
],
[
0.5,
0,
0.7810829877853394
],
[
0,
0.5,
0.21891699731349945
]
] |
{
"a": 3.522589921951294,
"b": 3.522589921951294,
"c": 4.679689884185791,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 115
|
Li3N2
|
hard_negative
| true
| 3
| 0
| 0.684352
| 0.284855
| true
|
[
"li",
"metallic"
] | null |
mp-1223904
|
[
"O",
"Ho"
] |
[
67,
67,
8,
8,
8
] | 5
| 2
|
[
[
0.5,
0,
0.789126992225647
],
[
0,
0.5,
0.21087299287319183
],
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0,
0,
0.5
]
] |
{
"a": 3.7652649879455566,
"b": 3.7652649879455566,
"c": 5.52315616607666,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 115
|
Ho2O3
|
general_inorganic
| false
| null | 1.517
| 0.262979
| -3.764581
| false
|
[
"oxide"
] | null |
mp-1224223
|
[
"S",
"In"
] |
[
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 27
| 2
|
[
[
0.7470964193344116,
0.5,
0.8660640716552734
],
[
0.26819923520088196,
0,
0.3775840997695923
],
[
0.25290361046791077,
0.5,
0.8660640716552734
],
[
0.7318007349967957,
0,
0.3775840997695923
],
[
0.5,
0.25290361046791077,
0.13393591344356537
],
[
0,
0.7318007349967957,
0.6224159002304077
],
[
0.5,
0.7470964193344116,
0.13393591344356537
],
[
0,
0.26819923520088196,
0.6224159002304077
],
[
0,
0,
0
],
[
0.5,
0,
0.7444589734077454
],
[
0,
0.5,
0.255541056394577
],
[
0.7364676594734192,
0,
0.13008928298950195
],
[
0.23905673623085022,
0.5,
0.6342391967773438
],
[
0.2635323405265808,
0,
0.13008928298950195
],
[
0.7609432339668274,
0.5,
0.6342391967773438
],
[
0.5,
0.7609432339668274,
0.36576080322265625
],
[
0,
0.2635323405265808,
0.869910717010498
],
[
0.5,
0.23905673623085022,
0.36576080322265625
],
[
0,
0.7364676594734192,
0.869910717010498
],
[
0.2630682587623596,
0.5,
0.11227703094482422
],
[
0.7737640738487244,
0,
0.6182507872581482
],
[
0.7369317412376404,
0.5,
0.11227703094482422
],
[
0.22623591125011444,
0,
0.6182507872581482
],
[
0.5,
0.7369317412376404,
0.8877229690551758
],
[
0,
0.22623591125011444,
0.3817492127418518
],
[
0.5,
0.2630682587623596,
0.8877229690551758
],
[
0,
0.7737640738487244,
0.3817492127418518
]
] |
{
"a": 7.70837926864624,
"b": 7.70837926864624,
"c": 10.91781234741211,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 115
|
In11S16
|
hard_negative
| false
| null | 0
| 0.016757
| -0.722336
| true
|
[
"sulfide",
"metallic"
] | null |
mp-1224674
|
[
"O",
"Gd"
] |
[
64,
64,
8,
8,
8
] | 5
| 2
|
[
[
0.5,
0,
0.7851049900054932
],
[
0,
0.5,
0.21489499509334564
],
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0,
0,
0.5
]
] |
{
"a": 3.839169979095459,
"b": 3.839169979095459,
"c": 5.637477874755859,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 115
|
Gd2O3
|
general_inorganic
| false
| null | 1.325
| 0.207025
| -3.688387
| false
|
[
"oxide"
] | null |
mp-1225275
|
[
"O",
"Dy"
] |
[
66,
66,
8,
8,
8
] | 5
| 2
|
[
[
0.5,
0,
0.7885379791259766
],
[
0,
0.5,
0.21146200597286224
],
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0,
0,
0.5
]
] |
{
"a": 3.7879629135131836,
"b": 3.7879629135131836,
"c": 5.556509017944336,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 115
|
Dy2O3
|
general_inorganic
| false
| null | 1.5409
| 0.253862
| -3.751184
| false
|
[
"oxide"
] | null |
mp-1225322
|
[
"Te",
"Dy"
] |
[
66,
66,
66,
66,
52,
52,
52,
52,
52,
52,
52
] | 11
| 2
|
[
[
0.5,
0,
0.3614993989467621
],
[
0.5,
0,
0.8712297677993774
],
[
0,
0.5,
0.12877023220062256
],
[
0,
0.5,
0.6385006308555603
],
[
0.5,
0,
0.17942896485328674
],
[
0.5,
0,
0.6897324323654175
],
[
0,
0.5,
0.31026753783226013
],
[
0,
0.5,
0.8205710053443909
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0
],
[
0,
0,
0.5
]
] |
{
"a": 4.359464645385742,
"b": 4.359464645385742,
"c": 17.57930564880371,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 115
|
Dy4Te7
|
hard_negative
| false
| null | 0
| 0.075508
| -1.452791
| true
|
[
"metallic"
] | null |
mp-1225508
|
[
"Se",
"Er"
] |
[
68,
68,
34,
34,
34
] | 5
| 2
|
[
[
0.5,
0,
0.7621575593948364
],
[
0,
0.5,
0.23784242570400238
],
[
0,
0.5,
0.8652538061141968
],
[
0.5,
0,
0.13474617898464203
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 3.920529842376709,
"b": 3.920529842376709,
"c": 8.013795852661133,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 115
|
Er2Se3
|
general_inorganic
| false
| null | 0.2325
| 0.074724
| -2.099129
| false
| null | null |
mp-1225731
|
[
"S",
"Cu"
] |
[
29,
29,
29,
16,
16
] | 5
| 2
|
[
[
0.5,
0.5,
0
],
[
0.5,
0,
0.32997000217437744
],
[
0,
0.5,
0.6700299978256226
],
[
0.5,
0,
0.7315809726715088
],
[
0,
0.5,
0.2684189975261688
]
] |
{
"a": 3.472507953643799,
"b": 3.472507953643799,
"c": 5.933883190155029,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 115
|
Cu3S2
|
hard_negative
| false
| null | 0
| 0.091323
| -0.152413
| true
|
[
"sulfide",
"metallic"
] | null |
mp-2205701
|
[
"Te",
"I"
] |
[
52,
52,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 16
| 2
|
[
[
0,
0.5,
0.7408661246299744
],
[
0.5,
0,
0.25913384556770325
],
[
0.24366140365600586,
0.5,
0.7121163010597229
],
[
0.7563385963439941,
0.5,
0.7121163010597229
],
[
0,
0.7430376410484314,
0.7807324528694153
],
[
0,
0.2569623589515686,
0.7807324528694153
],
[
0.2569623589515686,
0,
0.21926754713058472
],
[
0.7430376410484314,
0,
0.21926754713058472
],
[
0.5,
0.7563385963439941,
0.2878837287425995
],
[
0.5,
0.24366140365600586,
0.2878837287425995
],
[
0,
0.5,
0.24133293330669403
],
[
0.5,
0,
0.7586670517921448
],
[
0,
0,
0.7485765814781189
],
[
0.5,
0.5,
0.750540554523468
],
[
0.5,
0.5,
0.24945946037769318
],
[
0,
0,
0.2514234185218811
]
] |
{
"a": 12.02904224395752,
"b": 12.02904224395752,
"c": 6.1965460777282715,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 115
|
TeI7
|
hard_negative
| false
| null | 0
| 0.153321
| 0.066753
| true
|
[
"halide",
"metallic"
] | null |
mp-28056
|
[
"P",
"Rh"
] |
[
15,
15,
45,
45,
45
] | 5
| 2
|
[
[
0.5,
0,
0.25600603222846985
],
[
0,
0.5,
0.7439939975738525
],
[
0,
0,
0
],
[
0.5,
0,
0.6316150426864624
],
[
0,
0.5,
0.3683849275112152
]
] |
{
"a": 3.3475053310394287,
"b": 3.3475053310394287,
"c": 6.203159809112549,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 115
|
P2Rh3
|
hard_negative
| false
| null | 0
| 0.067675
| -0.737961
| true
|
[
"metallic"
] | null |
mp-33154
|
[
"Ag",
"I"
] |
[
47,
53,
53
] | 3
| 2
|
[
[
0,
0,
0.5
],
[
0.5,
0,
0.7777619957923889
],
[
0,
0.5,
0.22223800420761108
]
] |
{
"a": 4.2857279777526855,
"b": 4.2857279777526855,
"c": 6.354781150817871,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 115
|
AgI2
|
hard_negative
| false
| null | 0
| 0.012245
| -0.299595
| true
|
[
"halide",
"metallic"
] | null |
mp-568838
|
[
"I",
"Hg"
] |
[
80,
80,
80,
80,
53,
53,
53,
53,
53,
53,
53
] | 11
| 2
|
[
[
0.27217599749565125,
0,
0.22995300590991974
],
[
0,
0.7278239727020264,
0.7700470089912415
],
[
0,
0.27217599749565125,
0.7700470089912415
],
[
0.7278239727020264,
0,
0.22995300590991974
],
[
0.25614801049232483,
0.25614801049232483,
0
],
[
0.7438520193099976,
0.7438520193099976,
0
],
[
0,
0.5,
0.48112401366233826
],
[
0.5,
0,
0.5188760161399841
],
[
0,
0,
0.5
],
[
0.25614801049232483,
0.7438520193099976,
0
],
[
0.7438520193099976,
0.25614801049232483,
0
]
] |
{
"a": 9.51254653930664,
"b": 9.51254653930664,
"c": 6.583887100219727,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 115
|
Hg4I7
|
hard_negative
| false
| null | 0
| 0.077224
| -0.465384
| true
|
[
"halide",
"metallic"
] | null |
mp-570922
|
[
"Mg",
"Cl"
] |
[
12,
17,
17
] | 3
| 2
|
[
[
0.5,
0.5,
0
],
[
0,
0.5,
0.2349739968776703
],
[
0.5,
0,
0.7650259733200073
]
] |
{
"a": 3.9334828853607178,
"b": 3.9334828853607178,
"c": 5.664334774017334,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 115
|
MgCl2
|
general_inorganic
| false
| null | 4.9801
| 0.083751
| -2.171699
| false
|
[
"halide"
] | null |
mp-600001
|
[
"O",
"Si"
] |
[
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 15
| 2
|
[
[
0,
0.26963233947753906,
0.11936938017606735
],
[
0.7303676605224609,
0,
0.880630612373352
],
[
0.26963233947753906,
0,
0.880630612373352
],
[
0,
0.7303676605224609,
0.11936938017606735
],
[
0,
0,
0.5
],
[
0,
0.19170935451984406,
0.3564256429672241
],
[
0.8082906603813171,
0,
0.6435743570327759
],
[
0.19170935451984406,
0,
0.6435743570327759
],
[
0,
0.8082906603813171,
0.3564256429672241
],
[
0.1911206692457199,
0.1911206692457199,
0
],
[
0.8088793158531189,
0.1911206692457199,
0
],
[
0.1911206692457199,
0.8088793158531189,
0
],
[
0.8088793158531189,
0.8088793158531189,
0
],
[
0,
0.5,
0.12049955874681473
],
[
0.5,
0,
0.8795004487037659
]
] |
{
"a": 6.911419868469238,
"b": 6.911419868469238,
"c": 6.418514251708984,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 115
|
SiO2
|
general_inorganic
| false
| null | 5.7968
| 0.036622
| -3.236209
| false
|
[
"oxide",
"silicate"
] | null |
mp-632311
|
[
"H",
"Ta"
] |
[
73,
73,
1
] | 3
| 2
|
[
[
0.5,
0,
0.7413226366043091
],
[
0,
0.5,
0.2586773931980133
],
[
0,
0,
0
]
] |
{
"a": 3.3724355697631836,
"b": 3.3724355697631836,
"c": 3.410111665725708,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 115
|
Ta2H
|
hard_negative
| false
| null | 0
| 0.040393
| -0.136438
| true
|
[
"metallic"
] | null |
mp-850099
|
[
"S",
"Cu"
] |
[
29,
16,
16
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| 2
|
[
[
0.5,
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0.5
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[
0,
0.5,
0.16044199466705322
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[
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{
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"alpha": 90,
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"gamma": 90
}
| 115
|
CuS2
|
hard_negative
| false
| null | 0
| 0.536854
| 0.351664
| true
|
[
"sulfide",
"metallic"
] | null |
mp-1105498
|
[
"Si",
"Co"
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[
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27,
27,
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27,
27,
27,
27,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14
] | 20
| 2
|
[
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{
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}
| 116
|
Co2Si3
|
hard_negative
| false
| null | 0
| 0.202751
| -0.241067
| true
|
[
"metallic"
] | null |
mp-1189780
|
[
"C",
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[
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76,
76,
76,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
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| 2
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{
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}
| 116
|
Os2C3
|
general_inorganic
| false
| null | 0.2375
| 1.224335
| 1.224335
| false
| null | null |
mp-1197234
|
[
"C",
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[
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| 116
|
Ir4C5
|
general_inorganic
| false
| null | 0.5691
| 1.032691
| 1.032691
| false
| null | null |
mp-1201064
|
[
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{
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| 116
|
Re4Ge7
|
general_inorganic
| false
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| 0.040248
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mp-1203760
|
[
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| 2
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{
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| 116
|
Si7Tc4
|
general_inorganic
| false
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| 0
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| false
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mp-1207561
|
[
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mp-510032
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0.08527257293462753
],
[
0.34960243105888367,
0.782382607460022,
0.9147274494171143
],
[
0.6503975987434387,
0.21761742234230042,
0.9147274494171143
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[
0.782382607460022,
0.6503975987434387,
0.08527257293462753
],
[
0.34960243105888367,
0.21761742234230042,
0.41472741961479187
],
[
0.6503975987434387,
0.782382607460022,
0.41472741961479187
],
[
0.782382607460022,
0.34960243105888367,
0.5852725505828857
],
[
0.21761742234230042,
0.6503975987434387,
0.5852725505828857
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[
0.17132468521595,
0.17132468521595,
0.75
],
[
0.17132468521595,
0.8286753296852112,
0.25
],
[
0.8286753296852112,
0.17132468521595,
0.25
],
[
0.8286753296852112,
0.8286753296852112,
0.75
],
[
0,
0.5,
0.3765905797481537
],
[
0.5,
0,
0.6234093904495239
],
[
0.5,
0,
0.12340941280126572
],
[
0,
0.5,
0.8765906095504761
],
[
0.5,
0.5,
0.25
],
[
0.5,
0.5,
0.75
],
[
0,
0,
0
],
[
0,
0,
0.5
]
] |
{
"a": 5.778191566467285,
"b": 5.778191566467285,
"c": 9.302003860473633,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 116
|
Ge3Os2
|
general_inorganic
| false
| null | 1.1521
| 0.012186
| -0.071916
| false
| null | null |
mp-541844
|
[
"Ge",
"Ir"
] |
[
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77
] | 36
| 2
|
[
[
0.3218642771244049,
0.3218642771244049,
0.25
],
[
0.3218642771244049,
0.6781357526779175,
0.75
],
[
0.6781357526779175,
0.3218642771244049,
0.75
],
[
0.6781357526779175,
0.6781357526779175,
0.25
],
[
0.34093111753463745,
0.19632868468761444,
0.05545609071850777
],
[
0.19632868468761444,
0.6590688824653625,
0.9445438981056213
],
[
0.8036713004112244,
0.34093111753463745,
0.9445438981056213
],
[
0.6590688824653625,
0.8036713004112244,
0.05545609071850777
],
[
0.19632868468761444,
0.34093111753463745,
0.44454389810562134
],
[
0.8036713004112244,
0.6590688824653625,
0.44454389810562134
],
[
0.6590688824653625,
0.19632868468761444,
0.5554561018943787
],
[
0.34093111753463745,
0.8036713004112244,
0.5554561018943787
],
[
0.8533679842948914,
0.22491076588630676,
0.14474712312221527
],
[
0.22491076588630676,
0.14663204550743103,
0.8552528619766235
],
[
0.7750892043113708,
0.8533679842948914,
0.8552528619766235
],
[
0.14663204550743103,
0.7750892043113708,
0.14474712312221527
],
[
0.22491076588630676,
0.8533679842948914,
0.3552528917789459
],
[
0.7750892043113708,
0.14663204550743103,
0.3552528917789459
],
[
0.14663204550743103,
0.22491076588630676,
0.6447471380233765
],
[
0.8533679842948914,
0.7750892043113708,
0.6447471380233765
],
[
0,
0,
0.25
],
[
0,
0,
0.75
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[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0.1362108439207077
],
[
0.5,
0.5,
0.8637891411781311
],
[
0.5,
0.5,
0.3637891709804535
],
[
0.5,
0.5,
0.6362108588218689
],
[
0,
0.5,
0.05564387887716293
],
[
0.5,
0,
0.9443561434745789
],
[
0.5,
0,
0.44435611367225647
],
[
0,
0.5,
0.5556438565254211
],
[
0,
0.5,
0.32382312417030334
],
[
0.5,
0,
0.676176905632019
],
[
0.5,
0,
0.17617689073085785
],
[
0,
0.5,
0.823823094367981
]
] |
{
"a": 5.648955345153809,
"b": 5.648955345153809,
"c": 18.37100601196289,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 116
|
Ge5Ir4
|
general_inorganic
| false
| null | 0.1279
| 0
| -0.378518
| false
| null | null |
mp-561291
|
[
"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
|
[
[
0.4612720012664795,
0.7598320245742798,
0.4035399854183197
],
[
0.5387279987335205,
0.7598320245742798,
0.9035400152206421
],
[
0.7598320245742798,
0.5387279987335205,
0.5964599847793579
],
[
0.2401680052280426,
0.4612720012664795,
0.5964599847793579
],
[
0.7598320245742798,
0.4612720012664795,
0.0964599996805191
],
[
0.4612720012664795,
0.2401680052280426,
0.9035400152206421
],
[
0.2401680052280426,
0.5387279987335205,
0.0964599996805191
],
[
0.5387279987335205,
0.2401680052280426,
0.4035399854183197
],
[
0.6754540205001831,
0.6754540205001831,
0.75
],
[
0.6659610271453857,
0.3087719976902008,
0.5696150064468384
],
[
0.6659610271453857,
0.6912279725074768,
0.06961499899625778
],
[
0.5,
0,
0.8868129849433899
],
[
0.6912279725074768,
0.33403900265693665,
0.9303849935531616
],
[
0.6754540205001831,
0.3245460093021393,
0.25
],
[
0.3087719976902008,
0.33403900265693665,
0.4303849935531616
],
[
0.33403900265693665,
0.6912279725074768,
0.5696150064468384
],
[
0.3087719976902008,
0.6659610271453857,
0.9303849935531616
],
[
0.3245460093021393,
0.6754540205001831,
0.25
],
[
0.3245460093021393,
0.3245460093021393,
0.75
],
[
0,
0.5,
0.11318700015544891
],
[
0.5,
0,
0.3868130147457123
],
[
0.6912279725074768,
0.6659610271453857,
0.4303849935531616
],
[
0.33403900265693665,
0.3087719976902008,
0.06961499899625778
],
[
0,
0.5,
0.6131870150566101
]
] |
{
"a": 6.601237773895264,
"b": 6.601237773895264,
"c": 8.138442039489746,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 116
|
SiO2
|
general_inorganic
| false
| null | 5.2477
| 0.151754
| -3.121078
| false
|
[
"oxide",
"silicate"
] | null |
mp-680339
|
[
"Si",
"Mn"
] |
[
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14
] | 44
| 2
|
[
[
0,
0,
0.75
],
[
0,
0.5,
0.30846720933914185
],
[
0.5,
0,
0.19153280556201935
],
[
0.5,
0.5,
0.8697949647903442
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0.6302050352096558
],
[
0.5,
0,
0.9349793195724487
],
[
0,
0,
0.25
],
[
0.5,
0,
0.43497931957244873
],
[
0.5,
0.5,
0.13020505011081696
],
[
0,
0.5,
0.5650206804275513
],
[
0,
0.5,
0.8084672093391418
],
[
0,
0,
0
],
[
0.5,
0,
0.6915327906608582
],
[
0,
0.5,
0.06502069532871246
],
[
0.5,
0.5,
0.36979493498802185
],
[
0.8027144074440002,
0.8443800806999207,
0.613436758518219
],
[
0.7714407444000244,
0.3460826575756073,
0.9604891538619995
],
[
0.8027144074440002,
0.15561993420124054,
0.11343677341938019
],
[
0.3460826575756073,
0.22855925559997559,
0.0395108237862587
],
[
0.6776612401008606,
0.15901951491832733,
0.8171504139900208
],
[
0.22855925559997559,
0.3460826575756073,
0.4604891836643219
],
[
0.6776612401008606,
0.8409804701805115,
0.31715038418769836
],
[
0.15901951491832733,
0.6776612401008606,
0.6828495860099792
],
[
0.6539173126220703,
0.22855925559997559,
0.5395108461380005
],
[
0.15561993420124054,
0.8027144074440002,
0.3865632116794586
],
[
0.6657902598381042,
0.33420974016189575,
0.25
],
[
0.7714407444000244,
0.6539173126220703,
0.4604891836643219
],
[
0.15901951491832733,
0.3223387598991394,
0.18284960091114044
],
[
0.33420974016189575,
0.33420974016189575,
0.75
],
[
0.3223387598991394,
0.8409804701805115,
0.8171504139900208
],
[
0.6539173126220703,
0.7714407444000244,
0.0395108237862587
],
[
0.8409804701805115,
0.3223387598991394,
0.6828495860099792
],
[
0.8443800806999207,
0.8027144074440002,
0.886563241481781
],
[
0.8443800806999207,
0.19728562235832214,
0.3865632116794586
],
[
0.19728562235832214,
0.15561993420124054,
0.613436758518219
],
[
0.8409804701805115,
0.6776612401008606,
0.18284960091114044
],
[
0.22855925559997559,
0.6539173126220703,
0.9604891538619995
],
[
0.19728562235832214,
0.8443800806999207,
0.11343677341938019
],
[
0.15561993420124054,
0.19728562235832214,
0.886563241481781
],
[
0.3223387598991394,
0.15901951491832733,
0.31715038418769836
],
[
0.6657902598381042,
0.6657902598381042,
0.75
],
[
0.33420974016189575,
0.6657902598381042,
0.25
],
[
0.3460826575756073,
0.7714407444000244,
0.5395108461380005
]
] |
{
"a": 5.456525802612305,
"b": 5.456525802612305,
"c": 17.15003776550293,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 116
|
Mn4Si7
|
general_inorganic
| false
| null | 0.7556
| 0
| -0.283279
| false
| null | null |
mp-680677
|
[
"Ru",
"Sn"
] |
[
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
44,
44,
44,
44,
44,
44,
44,
44
] | 20
| 2
|
[
[
0.2216208577156067,
0.34191402792930603,
0.0841284766793251
],
[
0.34191402792930603,
0.2216208577156067,
0.4158715307712555
],
[
0.34191402792930603,
0.7783791422843933,
0.9158715009689331
],
[
0.6580859422683716,
0.2216208577156067,
0.9158715009689331
],
[
0.2216208577156067,
0.6580859422683716,
0.5841284990310669
],
[
0.820580244064331,
0.820580244064331,
0.75
],
[
0.6580859422683716,
0.7783791422843933,
0.4158715307712555
],
[
0.17941974103450775,
0.820580244064331,
0.25
],
[
0.820580244064331,
0.17941974103450775,
0.25
],
[
0.7783791422843933,
0.34191402792930603,
0.5841284990310669
],
[
0.7783791422843933,
0.6580859422683716,
0.0841284766793251
],
[
0.17941974103450775,
0.17941974103450775,
0.75
],
[
0.5,
0,
0.12386428564786911
],
[
0,
0.5,
0.8761357069015503
],
[
0,
0,
0.5
],
[
0,
0.5,
0.3761357069015503
],
[
0.5,
0,
0.6238642930984497
],
[
0,
0,
0
],
[
0.5,
0.5,
0.25
],
[
0.5,
0.5,
0.75
]
] |
{
"a": 6.204466819763184,
"b": 6.204466819763184,
"c": 9.977832794189453,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 116
|
Sn3Ru2
|
hard_negative
| false
| null | 0
| 0
| -0.14992
| true
|
[
"metallic"
] | null |
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