Datasets:
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_1000268084978329267185681
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| 2025-04-16T20:58:52
|
DS_tydu7u0h0hhz_0
| 1
|
VASP, DP-GEN
|
DFT-PBE-D3
| -14.476005
|
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| null | null | null | null | null | 5.599504
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CO_4178830304898624094216225
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[
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[
1.3104000091552734,
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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_67"
] | null |
data/MD/4240/MD_9985399391223336507104240.json
| null | null | null |
{"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"}
|
PO_1000196746005442808313125
|
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| 2025-04-16T19:00:56
|
DS_tydu7u0h0hhz_0
| 1
|
VASP, DP-GEN
|
DFT-PBE-D3
| -51.145329
|
[
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[
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[
1.7095119953155518,
2.1779401302337646,
0.6919166445732117
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] | true
| null | null | null | null | null | 0.180511
| 0.084031
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CO_4682059446041981231327573
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[
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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
] |
[
"deepmd_set.000_175"
] | null |
data/MD/4240/MD_9985399391223336507104240.json
| null | null | null |
{"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"}
|
PO_1000168079276688769554016
|
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| 2025-04-16T17:07:03
|
DS_tydu7u0h0hhz_0
| 1
|
VASP, DP-GEN
|
DFT-PBE-D3
| -42.611706
|
[
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51.80139935327515
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] | true
| null | null | null | null | null | 0.867053
| 0.480985
| null |
CO_6591030997320392216542140
|
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[
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[
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[
true,
true,
true
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Au12
|
Au
|
A
|
[
"Au"
] |
[
1
] |
[
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 12
| 1
| 0
|
[
0,
0,
0
] |
[
"data.024_set.000_73"
] | null |
data/MD/4240/MD_9985399391223336507104240.json
| null | null | null |
{"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"}
|
PO_1000308329897978485035116
|
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| 2025-04-16T18:03:25
|
DS_tydu7u0h0hhz_0
| 1
|
VASP, DP-GEN
|
DFT-PBE-D3
| -123.326095
|
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| null | null | null | null | null | 0.151529
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CO_1184893750019407939707259
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Au32
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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_1000338943090855508504969
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| 2025-04-16T17:19:38
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DS_tydu7u0h0hhz_0
| 1
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VASP, DP-GEN
|
DFT-PBE-D3
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546.1563110351562
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CO_7965495883134541311641734
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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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[
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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_1000456919850270595268378
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| 2025-04-16T21:27:46
|
DS_tydu7u0h0hhz_0
| 1
|
VASP, DP-GEN
|
DFT-PBE-D3
| -11.654958
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[
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68.47196197509766
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CO_1254667044090459557684412
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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
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[
0,
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0
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[
"data.038_set.000_54"
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data/MD/4240/MD_9985399391223336507104240.json
| null | null | null |
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PO_1000471184203351101194915
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| 2025-04-16T18:30:32
|
DS_tydu7u0h0hhz_0
| 1
|
VASP, DP-GEN
|
DFT-PBE-D3
| -9.642578
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[
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81.93024444580078
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CO_1219422162737880023396598
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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
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[
0,
0,
0
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[
"data.037_set.000_46"
] | null |
data/MD/4240/MD_9985399391223336507104240.json
| null | null | null |
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PO_1000438442282515240178643
|
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| 2025-04-16T21:09:01
|
DS_tydu7u0h0hhz_0
| 1
|
VASP, DP-GEN
|
DFT-PBE-D3
| -47.948795
|
[
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| null | null | null | null | null | 2.171652
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CO_1071699277931976524341224
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[
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[
true,
true,
true
] |
Au16
|
Au
|
A
|
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[
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data/MD/4240/MD_9985399391223336507104240.json
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PO_1000657883837487329324741
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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_1178014054563776215557428
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Au32
|
Au
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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 |
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PO_1000921684149916314123796
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| 2025-04-16T16:03:51
|
DS_tydu7u0h0hhz_0
| 1
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VASP, DP-GEN
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DFT-PBE-D3
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CO_6590365690655432879052265
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[
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true
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Au16
|
Au
|
A
|
[
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[
1
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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_1001144020113132808886593
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| 2025-04-16T18:49:16
|
DS_tydu7u0h0hhz_0
| 1
|
VASP, DP-GEN
|
DFT-PBE-D3
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2.735544443130493,
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| null | null | null | null | null | 4.216492
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CO_1032006446760249134229767
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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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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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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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data/MD/4240/MD_9985399391223336507104240.json
| null | null | null |
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PO_1001325032327666819752874
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| 2025-04-16T18:06:19
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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_3544211249130998181854224
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Au16
|
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_1001316912678634856337613
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| 2025-04-16T15:44:08
|
DS_tydu7u0h0hhz_0
| 1
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VASP, DP-GEN
|
DFT-PBE-D3
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CO_2762729012956459755415640
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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,
79,
79,
79,
79,
79,
79,
79,
79
] | 16
| 1
| 0
|
[
0,
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0
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[
"deepmd_set.000_65"
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data/MD/4240/MD_9985399391223336507104240.json
| null | null | null |
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PO_1001301860350715750154243
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| 2025-04-16T16:49:41
|
DS_tydu7u0h0hhz_0
| 1
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VASP, DP-GEN
|
DFT-PBE-D3
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3.512281656265259,
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22.367509841918945
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| null | null | null | null | null | 6.245274
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CO_1287928047566115404697789
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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,
79,
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79,
79,
79,
79,
79
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[
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0,
0
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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_1001431880677632534468578
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| 2025-04-16T16:09:11
|
DS_tydu7u0h0hhz_0
| 1
|
VASP, DP-GEN
|
DFT-PBE-D3
| -18.2038
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[
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4.936772346496582
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CO_5116888238525473569710558
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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_31"
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data/MD/4240/MD_9985399391223336507104240.json
| null | null | null |
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PO_1001408941565615902926659
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| 2025-04-16T21:52:07
|
DS_tydu7u0h0hhz_0
| 1
|
VASP, DP-GEN
|
DFT-PBE-D3
| -18.030024
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[
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[
0.4830484092235565,
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1.9457049369812012
]
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| 0.730219
| null |
CO_1128506217581202175652146
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11285062175812021756521464536204853953728511773155168656442002451527681817227063233434193135660410791356006787661699876483332847555127488910155221120052806
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[
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] |
[
true,
true,
true
] |
Au6
|
Au
|
A
|
[
"Au"
] |
[
1
] |
[
79,
79,
79,
79,
79,
79
] | 6
| 1
| 0
|
[
0,
0,
0
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[
"data.039_set.000_24"
] | null |
data/MD/4240/MD_9985399391223336507104240.json
| null | null | null |
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|
PO_1001456707490813567143607
|
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| 2025-04-16T18:01:36
|
DS_tydu7u0h0hhz_0
| 1
|
VASP, DP-GEN
|
DFT-PBE-D3
| -16.800396
|
[
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[
4.738509178161621,
1.283726453781128,
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| null | null | null | null | null | 1.473674
| 0.781177
| null |
CO_1424311787488183903211689
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[
6.002989768981934,
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5.263919830322266
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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
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|
[
0,
0,
0
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[
"data.016_set.000_15"
] | null |
data/MD/4240/MD_9985399391223336507104240.json
| null | null | null |
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PO_1001555754687579836878076
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| 2025-04-16T21:38:17
|
DS_tydu7u0h0hhz_0
| 1
|
VASP, DP-GEN
|
DFT-PBE-D3
| 70.340202
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545.7560424804688
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| null | null | null | null | null | 2.234791
| 1.102314
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CO_6966231050258446290369772
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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
] | 16
| 1
| 0
|
[
0,
0,
0
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[
"deepmd_set.000_39"
] | null |
data/MD/4240/MD_9985399391223336507104240.json
| null | null | null |
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PO_1001661822429504295511406
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| 2025-04-16T16:51:12
|
DS_tydu7u0h0hhz_0
| 1
|
VASP, DP-GEN
|
DFT-PBE-D3
| -43.537877
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[
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0.0000012126432691655147,
27.998309491889742
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| null | null | null | null | null | 2.27939
| 0.793288
| null |
CO_4251274515902134442757625
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[
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[
0,
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[
true,
true,
true
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Au12
|
Au
|
A
|
[
"Au"
] |
[
1
] |
[
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 12
| 1
| 0
|
[
0,
0,
0
] |
[
"data.024_set.000_78",
"data.024_set.000_88"
] | 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_1001700497522831266878464
|
10017004975228312668784647425750087982285089708711688372278650121564844087555820430134176528230897947776885663888415051847413551179981864676279409908887723
| 2025-04-16T20:56:28
|
DS_tydu7u0h0hhz_0
| 1
|
VASP, DP-GEN
|
DFT-PBE-D3
| -49.464565
|
[
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[
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1.384612701924313
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] | true
| null | null | null | null | null | 8.795297
| 2.771342
| null |
CO_6497086951519252848130710
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[
6.894740104675293,
6.803810119628906,
4.9269700050354
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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.019_set.000_1"
] | null |
data/MD/4240/MD_9985399391223336507104240.json
| null | null | null |
{"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"}
|
PO_1001748685596962444525963
|
1001748685596962444525963019385371518291938074247257817515628007666860926265230409330196517953032526329257803675104756537210292105809373799980802897154129
| 2025-04-16T21:43:25
|
DS_tydu7u0h0hhz_0
| 1
|
VASP, DP-GEN
|
DFT-PBE-D3
| -48.282449
|
[
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[
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[
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[
0.320414511421258,
1.9969996081785306,
127.55390888450356
]
] | true
| null | null | null | null | null | 5.677996
| 3.155688
| null |
CO_1103544739822683327400901
|
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[
0.03878999873995781,
0.06780000030994415,
0.10093999654054642
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] |
[
true,
true,
true
] |
Au16
|
Au
|
A
|
[
"Au"
] |
[
1
] |
[
79,
79,
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data/MD/4240/MD_9985399391223336507104240.json
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PO_1001754737001792088438434
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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_2576965296446938531736365
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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_1001749409401736178542735
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| 2025-04-16T21:52:07
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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_1103699155112504501028655
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Au16
|
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_1001935604179205632569522
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10019356041792056325695225930749762041715210733958924151941861080016518787375938424916295200101230280626792249154089841135824710722220882978324403452531663
| 2025-04-16T18:28:20
|
DS_tydu7u0h0hhz_0
| 1
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VASP, DP-GEN
|
DFT-PBE-D3
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CO_1192281432992731375298237
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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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[
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data/MD/4240/MD_9985399391223336507104240.json
| null | null | null |
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PO_1001921425515631830379760
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| 2025-04-16T21:12:08
|
DS_tydu7u0h0hhz_0
| 1
|
VASP, DP-GEN
|
DFT-PBE-D3
| -61.025902
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[
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| null | null | null | null | null | 0.081546
| 0.041914
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CO_5101110138586077737430581
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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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| 2025-04-16T21:09:01
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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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data/MD/4240/MD_9985399391223336507104240.json
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PO_1002079750582253636666513
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| 2025-04-16T18:46:05
|
DS_tydu7u0h0hhz_0
| 1
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VASP, DP-GEN
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DFT-PBE-D3
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CO_3678056347112722567755142
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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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[
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[
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data/MD/4240/MD_9985399391223336507104240.json
| null | null | null |
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PO_1002057509203113767958866
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| 2025-04-16T18:47:30
|
DS_tydu7u0h0hhz_0
| 1
|
VASP, DP-GEN
|
DFT-PBE-D3
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CO_9509098111346335736840901
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[
true,
true,
true
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Au16
|
Au
|
A
|
[
"Au"
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[
1
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[
79,
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79,
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79,
79,
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79,
79,
79
] | 16
| 1
| 0
|
[
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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"}
|
PO_1002188725395204641550881
|
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| 2025-04-16T17:39:46
|
DS_tydu7u0h0hhz_0
| 1
|
VASP, DP-GEN
|
DFT-PBE-D3
| 62.995325
|
[
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[
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[
2.065427711932352,
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22.80516301971529
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] | true
| null | null | null | null | null | 17.869726
| 6.116669
| null |
CO_7959952691892135238730526
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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,
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_1002175957148262464885061
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| 2025-04-16T21:09:01
|
DS_tydu7u0h0hhz_0
| 1
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VASP, DP-GEN
|
DFT-PBE-D3
| -30.203049
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CO_4377243656897741640377757
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[
true,
true,
true
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Au12
|
Au
|
A
|
[
"Au"
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[
1
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[
79,
79,
79,
79,
79,
79,
79,
79,
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79,
79,
79
] | 12
| 1
| 0
|
[
0,
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0
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[
"data.024_set.000_39"
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data/MD/4240/MD_9985399391223336507104240.json
| null | null | null |
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PO_1002135465472750384222893
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| 2025-04-16T18:44:30
|
DS_tydu7u0h0hhz_0
| 1
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VASP, DP-GEN
|
DFT-PBE-D3
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CO_5823416055798989151559134
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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,
0,
0
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[
"data.034_set.000_53"
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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_1002379093628049241089565
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| 2025-04-16T20:57:06
|
DS_tydu7u0h0hhz_0
| 1
|
VASP, DP-GEN
|
DFT-PBE-D3
| -41.591282
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5.847583293914795,
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| null | null | null | null | null | 7.271672
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CO_7435351377071313230456953
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[
true,
true,
true
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Au16
|
Au
|
A
|
[
"Au"
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[
1
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[
79,
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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[
"data.020_set.000_0"
] | null |
data/MD/4240/MD_9985399391223336507104240.json
| null | null | null |
{"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"}
|
PO_1002404915533630457857133
|
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| 2025-04-16T21:29:37
|
DS_tydu7u0h0hhz_0
| 1
|
VASP, DP-GEN
|
DFT-PBE-D3
| -52.330845
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[
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[
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| null | null | null | null | null | 2.152136
| 1.114757
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CO_7281876561959734036540562
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[
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Au16
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Au
|
A
|
[
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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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PO_4914090066040813178856561
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| 2025-04-16T17:06:25
|
DS_tydu7u0h0hhz_0
| 1
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VASP, DP-GEN
|
DFT-PBE-D3
| -14.194141
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CO_3651554667010003931027176
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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,
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_4917875140385752256279196
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| 2025-04-17T18:48:22
|
DS_tydu7u0h0hhz_0
| 1
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VASP, DP-GEN
|
DFT-PBE-D3
| -55.641001
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CO_6123011401879751500259405
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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,
79,
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79,
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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_4917696950932777723283433
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| 2025-04-16T21:13:40
|
DS_tydu7u0h0hhz_0
| 1
|
VASP, DP-GEN
|
DFT-PBE-D3
| -49.12471
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| null | null | null | null | null | 0.071526
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CO_8868718084083638134777476
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[
true,
true,
true
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Au16
|
Au
|
A
|
[
"Au"
] |
[
1
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[
79,
79,
79,
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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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] | null |
data/MD/4240/MD_9985399391223336507104240.json
| null | null | null |
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PO_4917825538461799903891468
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| 2025-04-16T21:43:25
|
DS_tydu7u0h0hhz_0
| 1
|
VASP, DP-GEN
|
DFT-PBE-D3
| -51.320454
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[
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[
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| null | null | null | null | null | 0.213858
| 0.106528
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CO_1131356468750369630973916
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[
5.675940036773682,
5.088950157165527,
4.762730121612549
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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
] |
[
"deepmd_set.000_256"
] | null |
data/MD/4240/MD_9985399391223336507104240.json
| null | null | null |
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|
PO_4917254314392520184428105
|
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| 2025-04-16T18:55:10
|
DS_tydu7u0h0hhz_0
| 1
|
VASP, DP-GEN
|
DFT-PBE-D3
| -14.3369
|
[
[
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[
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[
1.0820406675338745,
0.008698895573616028,
50.385311126708984
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| null | null | null | null | null | 5.262681
| 2.623869
| null |
CO_9616616133030958855967236
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[
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[
1.3199599981307983,
0.7263399958610535,
6.830560207366943
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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_91"
] | null |
data/MD/4240/MD_9985399391223336507104240.json
| null | null | null |
{"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"}
|
PO_4916948021512828627203694
|
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| 2025-04-16T17:55:48
|
DS_tydu7u0h0hhz_0
| 1
|
VASP, DP-GEN
|
DFT-PBE-D3
| -60.455412
|
[
[
0.008463438084488193,
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[
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0.005734563236923793,
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[
0.38757954396023697,
-0.6992039762382738,
-20.989323390127787
]
] | true
| null | null | null | null | null | 0.033806
| 0.017058
| null |
CO_5076576011354543522799965
|
5076576011354543522799965840592769846892714495596337597039123955581827480303095447853651498753845467224129632897471513661293661338046220453221125049311904
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0
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[
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0.17715804278850555,
6.781048774719238
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[
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5.2195000648498535,
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1.4040700197219849,
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6.494110107421875,
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[
3.1664199829101562,
3.538990020751953,
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0.003220000071451068
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3.0889999866485596,
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5.092239856719971
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[
4.818399906158447,
5.216259956359863,
1.695989966392517
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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
] |
[
"deepmd_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_4916404301326210863741343
|
4916404301326210863741343882085687593641465309316971521893460723007056040805659220308713795155354508584778633524103249917584230291109023483016688153999106
| 2025-04-16T18:28:24
|
DS_tydu7u0h0hhz_0
| 1
|
VASP, DP-GEN
|
DFT-PBE-D3
| -32.611786
|
[
[
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0.6395779848098755
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0.2793009877204895,
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[
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0.06633500009775162,
-0.2932080030441284
]
] |
[
[
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0.32909417152404785
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[
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-2.3576316833496094
],
[
0.32909417152404785,
-2.3576316833496094,
-11.718021392822266
]
] | true
| null | null | null | null | null | 2.392683
| 1.051189
| null |
CO_4615794523283004835506439
|
4615794523283004835506439822114951699259605746590870570849376362386723241676090407026529645049411909708811360462480401750302784086336546341435883159708298
|
4761781246563341278170127654986129090945256318779637562855078992980585368637266596405529979200192981190069429164815971226658331434142595810189949713083876
|
[
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0,
0
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[
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4.172622203826904,
0
],
[
0.2064557820558548,
0.022250335663557053,
18.173160552978516
]
] |
[
[
1.0583300590515137,
3.8509700298309326,
12.700699806213379
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[
2.7894599437713623,
0.326090008020401,
5.363279819488525
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3.059530019760132,
1.7816699743270874,
12.693499565124512
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[
3.022020101547241,
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0.8847299814224243,
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2.5362000465393066,
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1.5722700357437134,
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[
0.9145200252532959,
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10.672300338745117
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[
3.816920042037964,
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[
3.7496399879455566,
3.531090021133423,
15.2947998046875
],
[
3.4391400814056396,
2.768749952316284,
7.533130168914795
]
] |
[
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_78"
] | null |
data/MD/4240/MD_9985399391223336507104240.json
| null | null | null |
{"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"}
|
PO_4916087288258510013085192
|
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| 2025-04-16T16:54:22
|
DS_tydu7u0h0hhz_0
| 1
|
VASP, DP-GEN
|
DFT-PBE-D3
| -13.223944
|
[
[
0.0008609999786131084,
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0.11581899970769882
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[
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[
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0.6805099844932556
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[
-0.04088800027966499,
-0.015248999930918217,
-0.6760029792785645
]
] |
[
[
38.495975494384766,
0.12090162932872772,
0.015287660993635654
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[
0.12090162932872772,
38.501495361328125,
0.0050648292526602745
],
[
0.015287660993635654,
0.0050648292526602745,
61.266357421875
]
] | true
| null | null | null | null | null | 0.68059
| 0.424517
| null |
CO_2464732798350465773512212
|
2464732798350465773512212919584453018486833225584233375384838282784747467573786647353847743386473980783635284434055747531642777426589206131062738590411138
|
11211966203571543988676963581480897757907492120280381009344846400927173330491224803006762766143254299563115657407082407309943362318275097765181834554739231
|
[
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0
],
[
1.408450961112976,
2.4395079612731934,
0
],
[
0,
0,
12.001911163330078
]
] |
[
[
1.4124300479888916,
0.823390007019043,
2.7603700160980225
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[
4.222670078277588,
2.4360499382019043,
8.74153995513916
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[
1.3928500413894653,
0.799560010433197,
10.739700317382812
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[
1.4072599411010742,
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[
1.4137699604034424,
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6.735469818115234
],
[
0.010180000215768814,
0.008249999955296516,
4.766170024871826
]
] |
[
true,
true,
true
] |
Au6
|
Au
|
A
|
[
"Au"
] |
[
1
] |
[
79,
79,
79,
79,
79,
79
] | 6
| 1
| 0
|
[
0,
0,
0
] |
[
"data.036_set.000_63"
] | null |
data/MD/4240/MD_9985399391223336507104240.json
| null | null | null |
{"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"}
|
PO_4919090652777175467961416
|
4919090652777175467961416367452429736857060205522599228146616849744812991084577182724913173340310458441658751332311612323165664178924522003890856196577176
| 2025-04-16T22:04:30
|
DS_tydu7u0h0hhz_0
| 1
|
VASP, DP-GEN
|
DFT-PBE-D3
| -46.657041
|
[
[
0.02203749260024905,
0.014421623749650085,
0.028615068982337212
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[
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[
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[
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[
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[
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[
0.03221344844335039,
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0.008188432685552083
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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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| 2025-04-16T15:44:32
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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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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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data/MD/4240/MD_9985399391223336507104240.json
| null | null | null |
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PO_4920422972886799807075766
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| 2025-04-16T16:30:40
|
DS_tydu7u0h0hhz_0
| 1
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VASP, DP-GEN
|
DFT-PBE-D3
| -41.018371
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CO_7672169171022474192030896
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[
true,
true,
true
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Au12
|
Au
|
A
|
[
"Au"
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[
1
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[
79,
79,
79,
79,
79,
79,
79,
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79,
79,
79
] | 12
| 1
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|
[
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[
"data.027_set.000_99"
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data/MD/4240/MD_9985399391223336507104240.json
| null | null | null |
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PO_4926868919356557998724760
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| 2025-04-16T21:51:46
|
DS_tydu7u0h0hhz_0
| 1
|
VASP, DP-GEN
|
DFT-PBE-D3
| 70.324654
|
[
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546.1704711914062
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CO_3887033882431130019220025
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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,
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0
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[
"deepmd_set.000_23"
] | null |
data/MD/4240/MD_9985399391223336507104240.json
| null | null | null |
{"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"}
|
PO_4926161887996895503013345
|
4926161887996895503013345181987826693626596179761883661124198500695258023823439101401686260492937046738595684205180505728615971749900699626166376234140337
| 2025-04-16T19:01:13
|
DS_tydu7u0h0hhz_0
| 1
|
VASP, DP-GEN
|
DFT-PBE-D3
| -46.458176
|
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Au16
|
Au
|
A
|
[
"Au"
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[
1
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[
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 16
| 1
| 0
|
[
0,
0,
0
] |
[
"data.010_set.000_60"
] | null |
data/MD/4240/MD_9985399391223336507104240.json
| null | null | null |
{"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"}
|
End of preview. Expand
in Data Studio
Cite this dataset
Wang, Y., Wang, X., Zhang, L., Xu, B., and Wang, H. Au-PBE MSMSE 2021. ColabFit, 2023. https://doi.org/10.60732/c4492535
Cite this dataset
Wang, Y., Wang, X., Zhang, L., Xu, B., and Wang, H. Au-PBE MSMSE 2021. ColabFit, 2023. https://doi.org/10.60732/c4492535This dataset has been curated and formatted for the ColabFit Exchange
This dataset is also available on the ColabFit Exchange:
https://materials.colabfit.org/id/DS_tydu7u0h0hhz_0
Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.
https://materials.colabfit.org
Dataset Name
Au-PBE MSMSE 2021
Description
Approximately 20,000 configurations of Au used as part of a training dataset for a DP-GEN-based ML model for a Ag-Au nanoalloy potential.
Dataset authors
Yinan Wang, Xiaoyang Wang, Linfeng Zhang, Ben Xu, Han Wang
Publication
https://doi.org/10.1088/1361-651X/ac4002
Original data link
https://www.aissquare.com/datasets/detail?pageType=datasets&name=Au-PBE
License
LGPL-3.0-only
Number of unique molecular configurations
9754
Number of atoms
161580
Elements included
Au
Properties included
energy, atomic forces, cauchy stress
Usage
ds.parquet: Aggregated dataset information.co/directory: Configuration rows each include a structure, calculated properties, and metadata.cs/directory : Configuration sets are subsets of configurations grouped by some common characteristic. Ifcs/does not exist, no configurations sets have been defined for this dataset.cs_co_map/directory : The mapping of configurations to configuration sets (if defined).
ColabFit Exchange documentation includes descriptions of content and example code for parsing parquet files:
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