property_id
string | property_hash
string | last_modified
timestamp[us] | dataset_id
string | multiplicity
int32 | software
string | method
string | energy
float64 | atomic_forces
list | cauchy_stress
list | cauchy_stress_volume_normalized
bool | electronic_band_gap
float64 | electronic_band_gap_type
string | formation_energy
float64 | adsorption_energy
float64 | atomization_energy
float64 | max_force_norm
float64 | mean_force_norm
float64 | energy_above_hull
float64 | configuration_id
string | configuration_hash
string | structure_hash
string | cell
list | positions
list | pbc
list | chemical_formula_hill
string | chemical_formula_reduced
string | chemical_formula_anonymous
string | elements
list | elements_ratios
list | atomic_numbers
list | nsites
int32 | nelements
int32 | nperiodic_dimensions
int32 | dimension_types
list | names
list | labels
list | property_metadata_path
string | configuration_metadata_path
string | hash
string | configuration_metadata
string | property_metadata
string |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
PO_4390353033341081340641837
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| 2025-04-16T15:43:52
|
DS_tydu7u0h0hhz_0
| 1
|
VASP, DP-GEN
|
DFT-PBE-D3
| -41.556897
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CO_8544046758514872786833235
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[
true,
true,
true
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Au12
|
Au
|
A
|
[
"Au"
] |
[
1
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[
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
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| 1
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[
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[
"data.025_set.000_68"
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data/MD/4240/MD_9985399391223336507104240.json
| null | null | null |
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|
PO_4390488594437598834012608
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| 2025-04-16T18:11:21
|
DS_tydu7u0h0hhz_0
| 1
|
VASP, DP-GEN
|
DFT-PBE-D3
| 39.119621
|
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442.6623229980469
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| null | null | null | null | null | 1.871508
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CO_1294630369475120485898560
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[
true,
true,
true
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Au16
|
Au
|
A
|
[
"Au"
] |
[
1
] |
[
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 16
| 1
| 0
|
[
0,
0,
0
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[
"deepmd_set.000_176"
] | null |
data/MD/4240/MD_9985399391223336507104240.json
| null | null | null |
{"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"}
|
PO_4391882359637930829039562
|
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| 2025-04-16T16:30:42
|
DS_tydu7u0h0hhz_0
| 1
|
VASP, DP-GEN
|
DFT-PBE-D3
| -22.645603
|
[
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0.004269419807854561,
0.0831030966710193,
1.0236803918118267
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[
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[
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[
0.8083019087150742,
0.00393636376757639,
7.7745459142510835
]
] | true
| null | null | null | null | null | 2.012541
| 1.051505
| null |
CO_6314979330373517299469518
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0
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14.683330535888672
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[
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6.790470123291016
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11.848199844360352
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[
0.2393999993801117,
0.07801000028848648,
9.346739768981934
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] |
[
true,
true,
true
] |
Au6
|
Au
|
A
|
[
"Au"
] |
[
1
] |
[
79,
79,
79,
79,
79,
79
] | 6
| 1
| 0
|
[
0,
0,
0
] |
[
"data.037_set.000_27"
] | null |
data/MD/4240/MD_9985399391223336507104240.json
| null | null | null |
{"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"}
|
PO_4402498182746964436551525
|
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| 2025-04-16T18:54:02
|
DS_tydu7u0h0hhz_0
| 1
|
VASP, DP-GEN
|
DFT-PBE-D3
| -17.596779
|
[
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0.11298699676990509,
0.20152699947357178,
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0.03739500045776367,
0.05072399973869324,
0.886326014995575
]
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[
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2.514230728149414
],
[
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2.514230728149414,
21.266380310058594
]
] | true
| null | null | null | null | null | 2.243459
| 1.208606
| null |
CO_4279456249403693964228326
|
4279456249403693964228326971989058222541398620495580465228636456324411038804039828346827066175439962465388765930511056595895134275529473837474735026433781
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|
[
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0
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[
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0.3498011529445648,
14.577573776245117
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] |
[
[
1.570930004119873,
1.1668800115585327,
4.566619873046875
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[
2.7094199657440186,
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2.187390089035034
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2.107840061187744,
14.417400360107422
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3.129120111465454,
1.6861499547958374,
9.315589904785156
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[
2.9670000076293945,
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6.906010150909424
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[
1.7869199514389038,
2.4177799224853516,
11.714200019836426
]
] |
[
true,
true,
true
] |
Au6
|
Au
|
A
|
[
"Au"
] |
[
1
] |
[
79,
79,
79,
79,
79,
79
] | 6
| 1
| 0
|
[
0,
0,
0
] |
[
"data.038_set.000_64"
] | null |
data/MD/4240/MD_9985399391223336507104240.json
| null | null | null |
{"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"}
|
PO_4402179754276242708953954
|
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| 2025-04-16T18:55:36
|
DS_tydu7u0h0hhz_0
| 1
|
VASP, DP-GEN
|
DFT-PBE-D3
| -21.697305
|
[
[
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0.04215350213392632
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0.03524194797680215
],
[
0.7716220873947375,
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]
] |
[
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[
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0.10626203323884441
],
[
-1.7902838530833751,
0.10626203323884441,
5.586198414823716
]
] | true
| null | null | null | null | null | 2.730794
| 1.032419
| null |
CO_5182532792497038807243184
|
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[
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0
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[
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[
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Au6
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Au
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A
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1
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[
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data/MD/4240/MD_9985399391223336507104240.json
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DS_tydu7u0h0hhz_0
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VASP, DP-GEN
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DFT-PBE-D3
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CO_3419985534501285054157972
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Au16
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Au
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A
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1
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data/MD/4240/MD_9985399391223336507104240.json
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PO_4395691575258412251587669
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| 2025-04-16T20:10:51
|
DS_tydu7u0h0hhz_0
| 1
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VASP, DP-GEN
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DFT-PBE-D3
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CO_1231932458571110265303179
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[
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Au32
|
Au
|
A
|
[
"Au"
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[
1
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[
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[
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[
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data/MD/4240/MD_9985399391223336507104240.json
| null | null | null |
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PO_4396499883506529112166062
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| 2025-04-16T20:19:31
|
DS_tydu7u0h0hhz_0
| 1
|
VASP, DP-GEN
|
DFT-PBE-D3
| -53.386563
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| null | null | null | null | null | 3.160157
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CO_1900888984334472247108500
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Au16
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Au
|
A
|
[
"Au"
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[
1
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[
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data/MD/4240/MD_9985399391223336507104240.json
| null | null | null |
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PO_4396113607806383030268359
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| 2025-04-16T17:54:59
|
DS_tydu7u0h0hhz_0
| 1
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VASP, DP-GEN
|
DFT-PBE-D3
| -38.549014
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CO_4503492829545366202745190
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[
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true,
true
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Au12
|
Au
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A
|
[
"Au"
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[
1
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[
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79,
79,
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79,
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| 1
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[
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[
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data/MD/4240/MD_9985399391223336507104240.json
| null | null | null |
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PO_4397820944409661415973844
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| 2025-04-16T17:54:05
|
DS_tydu7u0h0hhz_0
| 1
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VASP, DP-GEN
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DFT-PBE-D3
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CO_1292341780023103115077188
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[
true,
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true
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Au16
|
Au
|
A
|
[
"Au"
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[
1
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[
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| 1
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[
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[
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data/MD/4240/MD_9985399391223336507104240.json
| null | null | null |
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PO_4403993551648818368249177
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| 2025-04-17T18:16:17
|
DS_tydu7u0h0hhz_0
| 1
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VASP, DP-GEN
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DFT-PBE-D3
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CO_1239505162275127379665385
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[
true,
true,
true
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Au32
|
Au
|
A
|
[
"Au"
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[
1
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[
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| 1
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[
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[
"deepmd_set.000_629"
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data/MD/4240/MD_9985399391223336507104240.json
| null | null | null |
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PO_4399816449557991397424855
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| 2025-04-16T15:45:59
|
DS_tydu7u0h0hhz_0
| 1
|
VASP, DP-GEN
|
DFT-PBE-D3
| -21.144581
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Au6
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Au
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A
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1
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data/MD/4240/MD_9985399391223336507104240.json
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| 2025-04-16T21:22:40
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DS_tydu7u0h0hhz_0
| 1
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VASP, DP-GEN
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DFT-PBE-D3
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Au16
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Au
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A
|
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1
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[
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data/MD/4240/MD_9985399391223336507104240.json
| null | null | null |
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PO_4376500138073300763747397
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| 2025-04-16T17:26:14
|
DS_tydu7u0h0hhz_0
| 1
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VASP, DP-GEN
|
DFT-PBE-D3
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Au6
|
Au
|
A
|
[
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[
1
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[
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79,
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79,
79,
79
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[
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[
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data/MD/4240/MD_9985399391223336507104240.json
| null | null | null |
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PO_4373332767490734824126467
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| 2025-04-16T16:56:18
|
DS_tydu7u0h0hhz_0
| 1
|
VASP, DP-GEN
|
DFT-PBE-D3
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CO_9925768971598144651200672
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[
true,
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Au16
|
Au
|
A
|
[
"Au"
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[
1
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[
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[
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[
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data/MD/4240/MD_9985399391223336507104240.json
| null | null | null |
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PO_4373835767113746016645344
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| 2025-04-16T19:57:19
|
DS_tydu7u0h0hhz_0
| 1
|
VASP, DP-GEN
|
DFT-PBE-D3
| -105.945045
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Au32
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Au
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A
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data/MD/4240/MD_9985399391223336507104240.json
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DS_tydu7u0h0hhz_0
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VASP, DP-GEN
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DFT-PBE-D3
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CO_3064339874760596434212730
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Au16
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Au
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A
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[
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data/MD/4240/MD_9985399391223336507104240.json
| null | null | null |
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PO_4377271164741114054415912
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| 2025-04-17T17:35:57
|
DS_tydu7u0h0hhz_0
| 1
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VASP, DP-GEN
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DFT-PBE-D3
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CO_3821607458082407899895554
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[
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Au16
|
Au
|
A
|
[
"Au"
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[
1
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[
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| 1
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[
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[
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data/MD/4240/MD_9985399391223336507104240.json
| null | null | null |
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PO_4378112504458806187634415
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| 2025-04-16T15:14:06
|
DS_tydu7u0h0hhz_0
| 1
|
VASP, DP-GEN
|
DFT-PBE-D3
| 78.827187
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Au32
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Au
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A
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data/MD/4240/MD_9985399391223336507104240.json
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| 2025-04-16T17:35:49
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DS_tydu7u0h0hhz_0
| 1
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VASP, DP-GEN
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DFT-PBE-D3
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CO_7674635586767574947474518
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true
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Au12
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Au
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A
|
[
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[
1
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[
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[
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data/MD/4240/MD_9985399391223336507104240.json
| null | null | null |
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PO_4380822300409214769025118
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| 2025-04-16T20:10:51
|
DS_tydu7u0h0hhz_0
| 1
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VASP, DP-GEN
|
DFT-PBE-D3
| -31.955293
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[
true,
true,
true
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Au12
|
Au
|
A
|
[
"Au"
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[
1
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[
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| 1
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[
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[
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data/MD/4240/MD_9985399391223336507104240.json
| null | null | null |
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PO_4381132299207208000802223
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| 2025-04-16T18:32:22
|
DS_tydu7u0h0hhz_0
| 1
|
VASP, DP-GEN
|
DFT-PBE-D3
| -33.433178
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CO_1111580715707122004815726
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[
true,
true,
true
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Au16
|
Au
|
A
|
[
"Au"
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[
1
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[
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[
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data/MD/4240/MD_9985399391223336507104240.json
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DS_tydu7u0h0hhz_0
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data/MD/4240/MD_9985399391223336507104240.json
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DS_tydu7u0h0hhz_0
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VASP, DP-GEN
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DFT-PBE-D3
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Au
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A
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data/MD/4240/MD_9985399391223336507104240.json
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DS_tydu7u0h0hhz_0
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VASP, DP-GEN
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DFT-PBE-D3
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A
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data/MD/4240/MD_9985399391223336507104240.json
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| 2025-04-16T18:52:56
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DS_tydu7u0h0hhz_0
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VASP, DP-GEN
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DFT-PBE-D3
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Au32
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Au
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A
|
[
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[
1
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[
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data/MD/4240/MD_9985399391223336507104240.json
| null | null | null |
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| 2025-04-16T15:44:35
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DS_tydu7u0h0hhz_0
| 1
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VASP, DP-GEN
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DFT-PBE-D3
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CO_3071827009466072295001252
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Au6
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Au
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A
|
[
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[
1
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[
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data/MD/4240/MD_9985399391223336507104240.json
| null | null | null |
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PO_4399442054187297472310797
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| 2025-04-16T16:09:32
|
DS_tydu7u0h0hhz_0
| 1
|
VASP, DP-GEN
|
DFT-PBE-D3
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[
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true
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Au16
|
Au
|
A
|
[
"Au"
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[
1
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[
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[
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data/MD/4240/MD_9985399391223336507104240.json
| null | null | null |
{"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"}
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PO_4401492848086367546271591
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| 2025-04-16T17:18:25
|
DS_tydu7u0h0hhz_0
| 1
|
VASP, DP-GEN
|
DFT-PBE-D3
| -14.878445
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| null | null | null | null | null | 11.385379
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CO_8303440757866709292463515
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Au12
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Au
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A
|
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1
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data/MD/4240/MD_9985399391223336507104240.json
| null | null | null |
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PO_4401509925425156099723004
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| 2025-04-16T17:39:34
|
DS_tydu7u0h0hhz_0
| 1
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VASP, DP-GEN
|
DFT-PBE-D3
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CO_4835785056490503742206532
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[
true,
true,
true
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Au12
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Au
|
A
|
[
"Au"
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[
1
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[
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79,
79,
79,
79,
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79,
79,
79
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| 1
| 0
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[
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[
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data/MD/4240/MD_9985399391223336507104240.json
| null | null | null |
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PO_4401067994968620328243188
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| 2025-04-16T21:37:22
|
DS_tydu7u0h0hhz_0
| 1
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VASP, DP-GEN
|
DFT-PBE-D3
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CO_1164557837597098300337824
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[
true,
true,
true
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Au32
|
Au
|
A
|
[
"Au"
] |
[
1
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[
79,
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79,
79,
79,
79,
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79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 32
| 1
| 0
|
[
0,
0,
0
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[
"data.001_set.000_41"
] | null |
data/MD/4240/MD_9985399391223336507104240.json
| null | null | null |
{"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"}
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PO_4401903603388267500593507
|
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| 2025-04-16T18:14:35
|
DS_tydu7u0h0hhz_0
| 1
|
VASP, DP-GEN
|
DFT-PBE-D3
| -10.606671
|
[
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[
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76.10382080078125
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] | true
| null | null | null | null | null | 4.253699
| 2.648373
| null |
CO_7189140784973052410534610
|
7189140784973052410534610541886692597416954987622645608013772212055285731378554594901908814606604025793861079943982350415003322515466194332079991270488071
|
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[
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[
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[
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4.785759925842285
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] |
[
true,
true,
true
] |
Au6
|
Au
|
A
|
[
"Au"
] |
[
1
] |
[
79,
79,
79,
79,
79,
79
] | 6
| 1
| 0
|
[
0,
0,
0
] |
[
"data.039_set.000_16"
] | null |
data/MD/4240/MD_9985399391223336507104240.json
| null | null | null |
{"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"}
|
PO_4401083789565068185846259
|
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| 2025-04-16T20:29:58
|
DS_tydu7u0h0hhz_0
| 1
|
VASP, DP-GEN
|
DFT-PBE-D3
| -42.119433
|
[
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0.01437357590063069,
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0.01145628384259156
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data/MD/4240/MD_9985399391223336507104240.json
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DS_tydu7u0h0hhz_0
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VASP, DP-GEN
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DFT-PBE-D3
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Au16
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Au
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A
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[
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1
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data/MD/4240/MD_9985399391223336507104240.json
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PO_4398590237711562840526951
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| 2025-04-16T18:36:58
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DS_tydu7u0h0hhz_0
| 1
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VASP, DP-GEN
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DFT-PBE-D3
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CO_7703413266010423865669333
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Au6
|
Au
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A
|
[
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[
1
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[
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[
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data/MD/4240/MD_9985399391223336507104240.json
| null | null | null |
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PO_4400035272143779547401108
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| 2025-04-16T17:23:25
|
DS_tydu7u0h0hhz_0
| 1
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VASP, DP-GEN
|
DFT-PBE-D3
| -56.24061
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CO_2576965296446938531736365
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[
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true
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Au16
|
Au
|
A
|
[
"Au"
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[
1
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[
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[
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[
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data/MD/4240/MD_9985399391223336507104240.json
| null | null | null |
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PO_4400862653132481726924682
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| 2025-04-16T16:29:11
|
DS_tydu7u0h0hhz_0
| 1
|
VASP, DP-GEN
|
DFT-PBE-D3
| -45.729874
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[
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data/MD/4240/MD_9985399391223336507104240.json
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DS_tydu7u0h0hhz_0
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VASP, DP-GEN
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DFT-PBE-D3
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Au16
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PO_4406550287315529285073988
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DS_tydu7u0h0hhz_0
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VASP, DP-GEN
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DFT-PBE-D3
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Au32
|
Au
|
A
|
[
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[
1
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[
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data/MD/4240/MD_9985399391223336507104240.json
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| 2025-04-17T17:45:49
|
DS_tydu7u0h0hhz_0
| 1
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VASP, DP-GEN
|
DFT-PBE-D3
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CO_6701435906132052817216873
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true
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Au6
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Au
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A
|
[
"Au"
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[
1
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[
79,
79,
79,
79,
79,
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| 1
| 0
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[
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[
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data/MD/4240/MD_9985399391223336507104240.json
| null | null | null |
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PO_4409841149688508513855078
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| 2025-04-16T21:30:02
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DS_tydu7u0h0hhz_0
| 1
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VASP, DP-GEN
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DFT-PBE-D3
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CO_8003933542935189388903851
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Au16
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Au
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A
|
[
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[
1
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79,
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[
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data/MD/4240/MD_9985399391223336507104240.json
| null | null | null |
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PO_4409685450330871381035365
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| 2025-04-16T19:00:56
|
DS_tydu7u0h0hhz_0
| 1
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VASP, DP-GEN
|
DFT-PBE-D3
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CO_1183645282628841760366040
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[
true,
true,
true
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Au6
|
Au
|
A
|
[
"Au"
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[
1
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[
79,
79,
79,
79,
79,
79
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| 1
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[
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0
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[
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data/MD/4240/MD_9985399391223336507104240.json
| null | null | null |
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PO_4415046769929280309570450
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| 2025-04-16T18:35:23
|
DS_tydu7u0h0hhz_0
| 1
|
VASP, DP-GEN
|
DFT-PBE-D3
| -46.74234
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CO_7049931426870991648491278
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[
true,
true,
true
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Au16
|
Au
|
A
|
[
"Au"
] |
[
1
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[
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79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 16
| 1
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|
[
0,
0,
0
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[
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data/MD/4240/MD_9985399391223336507104240.json
| null | null | null |
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PO_4415731967242724834968571
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| 2025-04-16T18:43:26
|
DS_tydu7u0h0hhz_0
| 1
|
VASP, DP-GEN
|
DFT-PBE-D3
| -44.115825
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[
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[
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34.29360578213079
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] | true
| null | null | null | null | null | 2.477918
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CO_1471843722448478574622215
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Au12
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Au
|
A
|
[
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[
1
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[
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data/MD/4240/MD_9985399391223336507104240.json
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PO_4416911470197388787515997
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| 2025-04-16T21:57:13
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DS_tydu7u0h0hhz_0
| 1
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VASP, DP-GEN
|
DFT-PBE-D3
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true
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Au16
|
Au
|
A
|
[
"Au"
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[
1
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data/MD/4240/MD_9985399391223336507104240.json
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PO_4410188856950567926670638
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| 2025-04-17T17:45:49
|
DS_tydu7u0h0hhz_0
| 1
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VASP, DP-GEN
|
DFT-PBE-D3
| -17.839197
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CO_2443845416731659414298658
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[
true,
true,
true
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Au6
|
Au
|
A
|
[
"Au"
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[
1
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[
79,
79,
79,
79,
79,
79
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| 1
| 0
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[
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0
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[
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data/MD/4240/MD_9985399391223336507104240.json
| null | null | null |
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PO_4410412426868813784828530
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| 2025-04-16T17:17:21
|
DS_tydu7u0h0hhz_0
| 1
|
VASP, DP-GEN
|
DFT-PBE-D3
| -45.740078
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CO_1337577632110488549517957
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[
true,
true,
true
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Au16
|
Au
|
A
|
[
"Au"
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[
1
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[
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79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 16
| 1
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[
0,
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0
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[
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data/MD/4240/MD_9985399391223336507104240.json
| null | null | null |
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PO_4416306385297544088280761
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| 2025-04-16T21:37:17
|
DS_tydu7u0h0hhz_0
| 1
|
VASP, DP-GEN
|
DFT-PBE-D3
| -50.83791
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[
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CO_2305270272897970292055473
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Au16
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Au
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A
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1
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[
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[
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data/MD/4240/MD_9985399391223336507104240.json
| null | null | null |
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PO_4410976257119416125904943
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| 2025-04-16T21:28:46
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DS_tydu7u0h0hhz_0
| 1
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VASP, DP-GEN
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DFT-PBE-D3
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CO_1210441692200836061740553
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true
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Au16
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Au
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A
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1
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data/MD/4240/MD_9985399391223336507104240.json
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PO_4410143032351293205339416
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| 2025-04-16T19:49:49
|
DS_tydu7u0h0hhz_0
| 1
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VASP, DP-GEN
|
DFT-PBE-D3
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CO_6882033013634068732322609
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[
true,
true,
true
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Au12
|
Au
|
A
|
[
"Au"
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[
1
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[
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79,
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79,
79,
79,
79,
79,
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[
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[
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data/MD/4240/MD_9985399391223336507104240.json
| null | null | null |
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PO_4410685232510100968631193
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| 2025-04-16T18:54:58
|
DS_tydu7u0h0hhz_0
| 1
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VASP, DP-GEN
|
DFT-PBE-D3
| -49.998013
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CO_8035701083778398300010083
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[
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true,
true
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Au16
|
Au
|
A
|
[
"Au"
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[
1
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[
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79,
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79,
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79,
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| 1
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|
[
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[
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data/MD/4240/MD_9985399391223336507104240.json
| null | null | null |
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PO_4410845334395014585335238
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| 2025-04-16T18:03:13
|
DS_tydu7u0h0hhz_0
| 1
|
VASP, DP-GEN
|
DFT-PBE-D3
| -44.184361
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| null | null | null | null | null | 6.538036
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CO_4979269277936285416856717
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Au16
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Au
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A
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1
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data/MD/4240/MD_9985399391223336507104240.json
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| 2025-04-16T16:32:22
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DS_tydu7u0h0hhz_0
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VASP, DP-GEN
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DFT-PBE-D3
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CO_1070540609741735124604223
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Au16
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Au
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A
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[
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data/MD/4240/MD_9985399391223336507104240.json
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PO_4413038138204546519794406
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| 2025-04-16T16:44:56
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DS_tydu7u0h0hhz_0
| 1
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VASP, DP-GEN
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DFT-PBE-D3
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CO_3552645285267715175265817
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Au16
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Au
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A
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[
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1
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[
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data/MD/4240/MD_9985399391223336507104240.json
| null | null | null |
{"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"}
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PO_4413167265475092749374677
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| 2025-04-16T18:09:42
|
DS_tydu7u0h0hhz_0
| 1
|
VASP, DP-GEN
|
DFT-PBE-D3
| -29.62595
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CO_1620537237770006894614828
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[
true,
true,
true
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Au12
|
Au
|
A
|
[
"Au"
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[
1
] |
[
79,
79,
79,
79,
79,
79,
79,
79,
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79,
79,
79
] | 12
| 1
| 0
|
[
0,
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[
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data/MD/4240/MD_9985399391223336507104240.json
| null | null | null |
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PO_4413501319267917357890092
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| 2025-04-16T19:02:27
|
DS_tydu7u0h0hhz_0
| 1
|
VASP, DP-GEN
|
DFT-PBE-D3
| -123.878203
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Au
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DS_tydu7u0h0hhz_0
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data/MD/4240/MD_9985399391223336507104240.json
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DS_tydu7u0h0hhz_0
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VASP, DP-GEN
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DFT-PBE-D3
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CO_2825158503953151885714157
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Au16
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Au
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A
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[
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[
1
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data/MD/4240/MD_9985399391223336507104240.json
| null | null | null |
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PO_4414050404990977868402739
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| 2025-04-16T21:09:01
|
DS_tydu7u0h0hhz_0
| 1
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VASP, DP-GEN
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DFT-PBE-D3
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CO_1019878011818523239423329
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Au16
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Au
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A
|
[
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1
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[
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data/MD/4240/MD_9985399391223336507104240.json
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PO_4412797554784901364051021
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| 2025-04-17T18:37:27
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DS_tydu7u0h0hhz_0
| 1
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VASP, DP-GEN
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DFT-PBE-D3
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CO_3045188439800938073041481
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Au6
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Au
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A
|
[
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[
1
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[
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data/MD/4240/MD_9985399391223336507104240.json
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PO_4412014466414131928291009
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| 2025-04-16T21:56:50
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DS_tydu7u0h0hhz_0
| 1
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VASP, DP-GEN
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DFT-PBE-D3
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CO_3042083214523951338588929
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Au16
|
Au
|
A
|
[
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[
1
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[
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data/MD/4240/MD_9985399391223336507104240.json
| null | null | null |
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PO_4412546652178560395048621
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| 2025-04-16T16:09:58
|
DS_tydu7u0h0hhz_0
| 1
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VASP, DP-GEN
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DFT-PBE-D3
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CO_1082191069483419804158016
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[
true,
true,
true
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Au16
|
Au
|
A
|
[
"Au"
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[
1
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[
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79,
79,
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79,
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79,
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[
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[
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data/MD/4240/MD_9985399391223336507104240.json
| null | null | null |
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PO_4417322564100684039254749
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| 2025-04-16T20:11:06
|
DS_tydu7u0h0hhz_0
| 1
|
VASP, DP-GEN
|
DFT-PBE-D3
| -102.914452
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DS_tydu7u0h0hhz_0
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DS_tydu7u0h0hhz_0
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DS_tydu7u0h0hhz_0
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VASP, DP-GEN
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DFT-PBE-D3
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Au16
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data/MD/4240/MD_9985399391223336507104240.json
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| 2025-04-16T16:23:01
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DS_tydu7u0h0hhz_0
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VASP, DP-GEN
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DFT-PBE-D3
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Au12
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Au
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A
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[
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1
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data/MD/4240/MD_9985399391223336507104240.json
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| 2025-04-16T17:15:37
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DS_tydu7u0h0hhz_0
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VASP, DP-GEN
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DFT-PBE-D3
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Au32
|
Au
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A
|
[
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[
1
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[
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data/MD/4240/MD_9985399391223336507104240.json
| null | null | null |
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PO_4419423618122723471028936
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| 2025-04-16T20:03:41
|
DS_tydu7u0h0hhz_0
| 1
|
VASP, DP-GEN
|
DFT-PBE-D3
| 71.37262
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CO_1238251609019923524424075
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Au6
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Au
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A
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1
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data/MD/4240/MD_9985399391223336507104240.json
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DS_tydu7u0h0hhz_0
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VASP, DP-GEN
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DFT-PBE-D3
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Au16
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Au
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A
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1
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[
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data/MD/4240/MD_9985399391223336507104240.json
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PO_4423168404266943907691001
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DS_tydu7u0h0hhz_0
| 1
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VASP, DP-GEN
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DFT-PBE-D3
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CO_1222218373115074555454715
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[
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true,
true
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Au32
|
Au
|
A
|
[
"Au"
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[
1
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[
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[
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[
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data/MD/4240/MD_9985399391223336507104240.json
| null | null | null |
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PO_4423332505490631698280061
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| 2025-04-16T18:08:49
|
DS_tydu7u0h0hhz_0
| 1
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VASP, DP-GEN
|
DFT-PBE-D3
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CO_9899494188678426937469066
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data/MD/4240/MD_9985399391223336507104240.json
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DS_tydu7u0h0hhz_0
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VASP, DP-GEN
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DFT-PBE-D3
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Au
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data/MD/4240/MD_9985399391223336507104240.json
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PO_4428709414935197318160020
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| 2025-04-16T21:43:25
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DS_tydu7u0h0hhz_0
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VASP, DP-GEN
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DFT-PBE-D3
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CO_1021548342814827986594126
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Au16
|
Au
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A
|
[
"Au"
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[
1
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[
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data/MD/4240/MD_9985399391223336507104240.json
| null | null | null |
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PO_4428891127603548922401889
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| 2025-04-16T17:18:29
|
DS_tydu7u0h0hhz_0
| 1
|
VASP, DP-GEN
|
DFT-PBE-D3
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CO_1188234415884477325041397
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[
true,
true,
true
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Au16
|
Au
|
A
|
[
"Au"
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[
1
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[
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79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 16
| 1
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|
[
0,
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[
"data.009_set.000_16"
] | null |
data/MD/4240/MD_9985399391223336507104240.json
| null | null | null |
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|
PO_4427540843218225503247221
|
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| 2025-04-16T17:11:08
|
DS_tydu7u0h0hhz_0
| 1
|
VASP, DP-GEN
|
DFT-PBE-D3
| -43.054903
|
[
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Au12
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Au
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A
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1
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[
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data/MD/4240/MD_9985399391223336507104240.json
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PO_4425528079882310836822150
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| 2025-04-16T16:00:44
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DS_tydu7u0h0hhz_0
| 1
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VASP, DP-GEN
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DFT-PBE-D3
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CO_1165418639229586609863581
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true
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Au16
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Au
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A
|
[
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[
1
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[
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[
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data/MD/4240/MD_9985399391223336507104240.json
| null | null | null |
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PO_4425708133820466546279588
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| 2025-04-17T18:26:41
|
DS_tydu7u0h0hhz_0
| 1
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VASP, DP-GEN
|
DFT-PBE-D3
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CO_1639469463991572313940510
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[
true,
true,
true
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Au16
|
Au
|
A
|
[
"Au"
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[
1
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[
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79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
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| 1
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|
[
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[
"data.011_set.000_3"
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data/MD/4240/MD_9985399391223336507104240.json
| null | null | null |
{"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"}
|
PO_4429410506176635404518423
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| 2025-04-16T19:49:43
|
DS_tydu7u0h0hhz_0
| 1
|
VASP, DP-GEN
|
DFT-PBE-D3
| -51.230167
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[
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1.094293236732483,
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| null | null | null | null | null | 0.063401
| 0.034978
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CO_1093323984291269575349130
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[
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] |
[
true,
true,
true
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Au16
|
Au
|
A
|
[
"Au"
] |
[
1
] |
[
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 16
| 1
| 0
|
[
0,
0,
0
] |
[
"deepmd_set.000_70"
] | null |
data/MD/4240/MD_9985399391223336507104240.json
| null | null | null |
{"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"}
|
PO_4802813929005940831763734
|
480281392900594083176373474599528425594573514458265181102815750551310991221232437201277025614523698567211398922618797057057306850140065244238722345922844
| 2025-04-16T18:09:42
|
DS_tydu7u0h0hhz_0
| 1
|
VASP, DP-GEN
|
DFT-PBE-D3
| -104.738461
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Au32
|
Au
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A
|
[
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1
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[
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data/MD/4240/MD_9985399391223336507104240.json
| null | null | null |
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PO_4802939179552674996460037
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| 2025-04-16T16:57:14
|
DS_tydu7u0h0hhz_0
| 1
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VASP, DP-GEN
|
DFT-PBE-D3
| -39.12931
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CO_1608613222812631931771698
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true
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Au12
|
Au
|
A
|
[
"Au"
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[
1
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[
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| 1
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[
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[
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data/MD/4240/MD_9985399391223336507104240.json
| null | null | null |
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PO_4802564123629601655394757
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| 2025-04-17T17:35:57
|
DS_tydu7u0h0hhz_0
| 1
|
VASP, DP-GEN
|
DFT-PBE-D3
| -53.609669
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| null | null | null | null | null | 2.355533
| 1.14536
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CO_1195702814427395834650379
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[
true,
true,
true
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Au16
|
Au
|
A
|
[
"Au"
] |
[
1
] |
[
79,
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79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
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] | 16
| 1
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|
[
0,
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[
"data.035_set.000_54"
] | null |
data/MD/4240/MD_9985399391223336507104240.json
| null | null | null |
{"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"}
|
PO_4432074378966857426306292
|
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| 2025-04-16T17:08:55
|
DS_tydu7u0h0hhz_0
| 1
|
VASP, DP-GEN
|
DFT-PBE-D3
| -41.23729
|
[
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CO_5199545472246607659988996
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[
true,
true,
true
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Au12
|
Au
|
A
|
[
"Au"
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[
1
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[
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79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
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|
[
0,
0,
0
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[
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data/MD/4240/MD_9985399391223336507104240.json
| null | null | null |
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PO_4432413220345368937629179
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| 2025-04-16T17:36:02
|
DS_tydu7u0h0hhz_0
| 1
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VASP, DP-GEN
|
DFT-PBE-D3
| -9.017197
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CO_1094816133093513569062078
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[
true,
true,
true
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Au6
|
Au
|
A
|
[
"Au"
] |
[
1
] |
[
79,
79,
79,
79,
79,
79
] | 6
| 1
| 0
|
[
0,
0,
0
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[
"data.038_set.000_44"
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data/MD/4240/MD_9985399391223336507104240.json
| null | null | null |
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PO_4432991894091421803632107
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| 2025-04-16T18:34:55
|
DS_tydu7u0h0hhz_0
| 1
|
VASP, DP-GEN
|
DFT-PBE-D3
| -53.916329
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[
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[
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1.8286991581596386,
43.2189118913288
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| null | null | null | null | null | 2.844084
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CO_1029923308525353314437155
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[
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[
true,
true,
true
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Au16
|
Au
|
A
|
[
"Au"
] |
[
1
] |
[
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 16
| 1
| 0
|
[
0,
0,
0
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[
"data.032_set.000_1"
] | null |
data/MD/4240/MD_9985399391223336507104240.json
| null | null | null |
{"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"}
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PO_4801125585390194773646328
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| 2025-04-16T21:28:46
|
DS_tydu7u0h0hhz_0
| 1
|
VASP, DP-GEN
|
DFT-PBE-D3
| -50.965475
|
[
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[
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1.247664060458388,
108.25873657172974
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] | true
| null | null | null | null | null | 4.687421
| 2.805465
| null |
CO_6249134976115081808788098
|
6249134976115081808788098636482377088353657572955530841647231941006068700989223360454746314349447140973689214904011751428528649698549904659577850784610941
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] |
[
true,
true,
true
] |
Au16
|
Au
|
A
|
[
"Au"
] |
[
1
] |
[
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 16
| 1
| 0
|
[
0,
0,
0
] |
[
"data.035_set.000_41"
] | null |
data/MD/4240/MD_9985399391223336507104240.json
| null | null | null |
{"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"}
|
PO_4800293233989859730495697
|
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| 2025-04-16T21:21:56
|
DS_tydu7u0h0hhz_0
| 1
|
VASP, DP-GEN
|
DFT-PBE-D3
| -19.898851
|
[
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[
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1.0147661739370715,
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[
[
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[
0.4831475564616501,
0.37195654451623694,
32.042049151635375
]
] | true
| null | null | null | null | null | 6.817343
| 3.68996
| null |
CO_6981968772210683849834407
|
6981968772210683849834407100070043888114958080511155228394456264275590879002549996695978114777235625322324351291644278378591443765527058578745234211926457
|
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[
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[
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[
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[
1.3254799842834473,
0.7828099727630615,
3.3486199378967285
]
] |
[
true,
true,
true
] |
Au6
|
Au
|
A
|
[
"Au"
] |
[
1
] |
[
79,
79,
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[
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[
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data/MD/4240/MD_9985399391223336507104240.json
| null | null | null |
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PO_4800116376304378018470125
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| 2025-04-16T18:12:11
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DS_tydu7u0h0hhz_0
| 1
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VASP, DP-GEN
|
DFT-PBE-D3
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CO_2260141664447346984402685
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true
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Au16
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Au
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A
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[
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[
1
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[
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data/MD/4240/MD_9985399391223336507104240.json
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PO_4803338159099080794269021
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| 2025-04-16T18:57:04
|
DS_tydu7u0h0hhz_0
| 1
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VASP, DP-GEN
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DFT-PBE-D3
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CO_2347354864982222903623262
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[
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true
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Au16
|
Au
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A
|
[
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[
1
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[
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79,
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79,
79,
79,
79,
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[
0,
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[
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data/MD/4240/MD_9985399391223336507104240.json
| null | null | null |
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PO_4804634794734813007950859
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| 2025-04-16T21:27:46
|
DS_tydu7u0h0hhz_0
| 1
|
VASP, DP-GEN
|
DFT-PBE-D3
| -17.875843
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[
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14.465168952941895
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CO_5817025086512465336601458
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[
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true,
true
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Au6
|
Au
|
A
|
[
"Au"
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[
1
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[
79,
79,
79,
79,
79,
79
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| 1
| 0
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[
0,
0,
0
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[
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data/MD/4240/MD_9985399391223336507104240.json
| null | null | null |
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PO_4805453961115941481638385
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| 2025-04-16T17:44:43
|
DS_tydu7u0h0hhz_0
| 1
|
VASP, DP-GEN
|
DFT-PBE-D3
| -53.529518
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[
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[
3.554089916580494,
4.478601108077474,
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CO_8897999522684162830699777
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[
true,
true,
true
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Au16
|
Au
|
A
|
[
"Au"
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[
1
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[
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79,
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79,
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[
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data/MD/4240/MD_9985399391223336507104240.json
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DS_tydu7u0h0hhz_0
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A
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data/MD/4240/MD_9985399391223336507104240.json
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DS_tydu7u0h0hhz_0
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VASP, DP-GEN
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DFT-PBE-D3
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Au16
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A
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data/MD/4240/MD_9985399391223336507104240.json
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DS_tydu7u0h0hhz_0
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VASP, DP-GEN
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DFT-PBE-D3
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data/MD/4240/MD_9985399391223336507104240.json
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DS_tydu7u0h0hhz_0
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Au32
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Au
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A
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DS_tydu7u0h0hhz_0
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VASP, DP-GEN
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DFT-PBE-D3
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CO_4338996274845372025302018
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Au16
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Au
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A
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data/MD/4240/MD_9985399391223336507104240.json
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PO_4808923808988918658125304
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DS_tydu7u0h0hhz_0
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VASP, DP-GEN
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DFT-PBE-D3
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| null | null | null | null | null | 3.370291
| 1.426955
| null |
CO_1753725344674665445395769
|
1753725344674665445395769166688181038083574126572755312676202808543305023118181347445442604322577693480463057992042160026336641185135326074973995501941213
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5669416690811997296985426661407725593245883577346802346492067157405330627084503970391552744315493481286536490631478880994250112596419055363333733242550840
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[
[
7.1883134841918945,
0,
0
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[
3.6211655139923096,
6.330201148986816,
0
],
[
0.05116782709956169,
-0.1472286731004715,
11.860715866088867
]
] |
[
[
4.522739887237549,
4.457369804382324,
7.540689945220947
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[
3.6432199478149414,
0.9206699728965759,
0.5407400131225586
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[
7.656579971313477,
4.084410190582275,
4.460249900817871
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[
7.857950210571289,
5.0878801345825195,
10.143400192260742
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[
6.821929931640625,
2.786639928817749,
8.067919731140137
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[
6.1911301612854,
4.811830043792725,
0.2771899998188019
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[
3.5458900928497314,
3.687040090560913,
0.07693000137805939
],
[
8.467080116271973,
2.207940101623535,
10.760109901428223
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[
3.4694700241088867,
5.141689777374268,
3.30580997467041
],
[
5.298679828643799,
0.37880998849868774,
2.3469901084899902
],
[
10.223480224609375,
6.147679805755615,
10.937859535217285
],
[
2.437809944152832,
2.8850300312042236,
8.625329971313477
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[
5.010930061340332,
2.9656500816345215,
2.3828299045562744
],
[
6.141190052032471,
5.228950023651123,
2.681720018386841
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[
7.433060169219971,
1.3782399892807007,
1.3747199773788452
],
[
5.347410202026367,
5.887360095977783,
9.507080078125
]
] |
[
true,
true,
true
] |
Au16
|
Au
|
A
|
[
"Au"
] |
[
1
] |
[
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 16
| 1
| 0
|
[
0,
0,
0
] |
[
"data.012_set.000_20"
] | null |
data/MD/4240/MD_9985399391223336507104240.json
| null | null | null |
{"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"}
|
PO_4808647508609624325291327
|
4808647508609624325291327647314877158597427021796691898762876053968971779683606216476431444063640124830005914362618339078421409337134640583493822816901997
| 2025-04-16T16:28:13
|
DS_tydu7u0h0hhz_0
| 1
|
VASP, DP-GEN
|
DFT-PBE-D3
| -20.179614
|
[
[
0.14524878237632463,
-0.11292796414370943,
1.2722968326332351
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[
-1.6063519948621907,
0.8932390006199908,
4.241292566719245
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[
1.705777070946813,
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[
-0.7685617439720487,
0.38832835688714407,
-2.346868296934325
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[
-0.9839713879189491,
1.0294144682069513,
7.7613887392283125
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[
1.5078592585288897,
-0.7784675831642447,
-6.09941727931992
]
] |
[
[
18.077712972694833,
-2.9912450944830353,
-3.1969738801918663
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[
-2.9912450944830353,
12.293176919852076,
2.771931401268041
],
[
-3.1969738801918663,
2.771931401268041,
31.329591081391385
]
] | true
| null | null | null | null | null | 7.890947
| 4.657346
| null |
CO_1188109237873798153844589
|
11881092378737981538445891918068608383052147895884136720240797261854092160472991168935483102661544851407826247490517216144031324695559493050279625589563162
|
9922636845195628232345979163233313528074342717782292697663516291498631440828028375853435500153485210132683777282146492035433779144240497488293082886426548
|
[
[
2.8743889331817627,
0,
0
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[
1.4371949434280396,
2.4892940521240234,
0
],
[
0,
0,
13.23664379119873
]
] |
[
[
0.04461999982595444,
0.06346999853849411,
4.6944899559021
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[
1.5677800178527832,
0.8259999752044678,
2.4987099170684814
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[
2.7527599334716797,
0.11613000184297562,
9.252610206604004
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[
1.6021300554275513,
0.7452300190925598,
7.105460166931152
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[
1.41211998462677,
0.6733599901199341,
11.107999801635742
],
[
2.680959939956665,
0.06510999798774719,
0.5506799817085266
]
] |
[
true,
true,
true
] |
Au6
|
Au
|
A
|
[
"Au"
] |
[
1
] |
[
79,
79,
79,
79,
79,
79
] | 6
| 1
| 0
|
[
0,
0,
0
] |
[
"data.036_set.000_41"
] | null |
data/MD/4240/MD_9985399391223336507104240.json
| null | null | null |
{"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"}
|
PO_4808474898706615496882377
|
4808474898706615496882377258389601861901959276424641324183377334002216316885571331434543666588499401267961898316529922688772543298007241873331903301874235
| 2025-04-17T17:45:49
|
DS_tydu7u0h0hhz_0
| 1
|
VASP, DP-GEN
|
DFT-PBE-D3
| -44.864746
|
[
[
0.021067721939649394,
0.04733649615519751,
-1.9335697937608305
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[
-0.3476793737770289,
0.16029171230064168,
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[
0.6200642228336818,
0.25465341956779175,
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[
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0.005269376813347236,
0.12922719345588396
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[
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0.06629548660271528
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[
0.3645294552880751,
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0.25783596180953217
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[
0.03205916437069178,
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[
0.5060271157801268,
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[
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1.0413402250584465
],
[
0.7375176670551656,
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0.48636182707545117
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[
-0.534838101372777,
0.7109887929731802,
1.316566365560808
],
[
-0.42041124587610584,
-0.5039180276729509,
1.227182142174089
]
] |
[
[
-2.3575858432672394,
-1.7866457280808303,
-1.3633656013608757
],
[
-1.7866457280808303,
-1.9703457237214153,
0.6125357536270496
],
[
-1.3633656013608757,
0.6125357536270496,
-2.812409803066089
]
] | true
| null | null | null | null | null | 1.934264
| 1.00366
| null |
CO_1019058176866339444321435
|
10190581768663394443214351905703337754539933828813233273112316788339608160220428737233352882352133466312150915727771947011358580840164208823557535890299701
|
9101304561074652604077001346020799727306867532453474560613822734095529109603301590477442278518123104761660282726806797319759148120163033022587876715343171
|
[
[
3.999044895172119,
0,
0
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[
0.09684139490127563,
3.9364330768585205,
0
],
[
-0.17946317791938782,
0.18054857850074768,
14.285910606384277
]
] |
[
[
1.556939959526062,
2.357290029525757,
4.146490097045898
],
[
3.83597993850708,
2.357300043106079,
11.288299560546875
],
[
3.4647700786590576,
0.4051800072193146,
4.101459980010986
],
[
2.3045101165771484,
1.8066400289535522,
13.500399589538574
],
[
2.514739990234375,
3.3219799995422363,
1.6519399881362915
],
[
3.9384400844573975,
3.979059934616089,
8.76259994506836
],
[
0.384550005197525,
3.815570116043091,
13.576700210571289
],
[
1.6923799514770508,
0.4062899947166443,
10.924099922180176
],
[
1.6116900444030762,
0.39610999822616577,
6.06063985824585
],
[
0.3725599944591522,
1.4589999914169312,
1.46711003780365
],
[
2.0117299556732178,
1.9532899856567383,
8.141070365905762
],
[
3.7493700981140137,
2.4682300090789795,
6.1145501136779785
]
] |
[
true,
true,
true
] |
Au12
|
Au
|
A
|
[
"Au"
] |
[
1
] |
[
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 12
| 1
| 0
|
[
0,
0,
0
] |
[
"data.025_set.000_84"
] | null |
data/MD/4240/MD_9985399391223336507104240.json
| null | null | null |
{"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"}
|
PO_4808037389405578858069688
|
4808037389405578858069688300179592430393956314665303399750843115303511820098939271411473947191890201690106047870412955949665588510371567081114329001849380
| 2025-04-16T21:27:46
|
DS_tydu7u0h0hhz_0
| 1
|
VASP, DP-GEN
|
DFT-PBE-D3
| -47.904854
|
[
[
-0.2746640145778656,
-0.01514699961990118,
0.07458999752998352
],
[
-0.41818898916244507,
-0.35815000534057617,
0.34772101044654846
],
[
0.4971809983253479,
0.3752889931201935,
-0.06973300129175186
],
[
0.004985000006854534,
0.3727940022945404,
-0.6315590143203735
],
[
0.354669988155365,
-0.09101700037717819,
-0.47916799783706665
],
[
-0.18518699705600739,
-0.3521220088005066,
0.014488999731838703
],
[
-0.13905300199985504,
-0.10527200251817703,
-0.5825669765472412
],
[
0.4782730042934418,
-0.2995480000972748,
0.26243099570274353
],
[
-0.37814998626708984,
0.029225999489426613,
-0.2652370035648346
],
[
0.4606359899044037,
-0.24457499384880066,
0.21062999963760376
],
[
0.3758839964866638,
0.20196400582790375,
-0.17641599476337433
],
[
-0.6318399906158447,
0.408500999212265,
0.12094800174236298
],
[
0.23188500106334686,
-0.22621700167655945,
0.8191940188407898
],
[
-0.3565030097961426,
0.2656500041484833,
-0.14351299405097961
],
[
-0.321245014667511,
-0.2754809856414795,
0.06581799685955048
],
[
0.3013170063495636,
0.3141059875488281,
0.43237200379371643
]
] |
[
[
-7.231653213500977,
-0.1557639241218567,
0.1538296937942505
],
[
-0.1557639241218567,
-3.4021363258361816,
-0.5449432730674744
],
[
0.1538296937942505,
-0.5449432730674744,
-0.5167585015296936
]
] | true
| null | null | null | null | null | 0.880922
| 0.57294
| null |
CO_1210093950680809597770322
|
12100939506808095977703224174953032871111950513181895661472810776243200235501836934407991151537426338173018281815170611113616351269856189670044678966703581
|
5642469997310072732486590515232369018658307916398937509656773921073701818572842196975366987482599250807721546732327724053846938826606977398708386598519729
|
[
[
5.9559736251831055,
0,
0
],
[
-0.032683465629816055,
4.223049163818359,
0
],
[
-0.11698133498430252,
0.5290493369102478,
18.012781143188477
]
] |
[
[
5.801660060882568,
4.424779891967773,
8.783349990844727
],
[
4.463029861450195,
2.45061993598938,
4.248559951782227
],
[
1.4928799867630005,
2.1038200855255127,
1.2250200510025024
],
[
4.352869987487793,
2.173949956893921,
7.3534698486328125
],
[
5.893119812011719,
4.195129871368408,
0.22971999645233154
],
[
2.977440118789673,
0.6604499816894531,
17.942399978637695
],
[
1.4510300159454346,
2.325269937515259,
7.308929920196533
],
[
1.178529977798462,
2.3922901153564453,
10.059800148010254
],
[
4.332459926605225,
2.2617199420928955,
10.16469955444336
],
[
2.8835599422454834,
0.2722800076007843,
5.624040126800537
],
[
1.4112399816513062,
2.286220073699951,
4.410240173339844
],
[
4.602590084075928,
2.0751500129699707,
1.3692500591278076
],
[
2.984220027923584,
0.13488000631332397,
2.6535000801086426
],
[
0.1850699931383133,
0.11671999841928482,
3.0344300270080566
],
[
-0.036959998309612274,
0.27278000116348267,
5.8854498863220215
],
[
2.791559934616089,
4.326159954071045,
8.703359603881836
]
] |
[
true,
true,
true
] |
Au16
|
Au
|
A
|
[
"Au"
] |
[
1
] |
[
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 16
| 1
| 0
|
[
0,
0,
0
] |
[
"data.035_set.000_11"
] | null |
data/MD/4240/MD_9985399391223336507104240.json
| null | null | null |
{"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"}
|
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