property_id
string | property_hash
string | last_modified
timestamp[us] | dataset_id
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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
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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
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string |
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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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Au6
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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_1000196746005442808313125
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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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[
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data/MD/4240/MD_9985399391223336507104240.json
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PO_1000168079276688769554016
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| 2025-04-16T17:07:03
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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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Au12
|
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_1000308329897978485035116
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| 2025-04-16T18:03:25
|
DS_tydu7u0h0hhz_0
| 1
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VASP, DP-GEN
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DFT-PBE-D3
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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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[
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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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| null | null | null | null | null | 1.745658
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CO_7965495883134541311641734
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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_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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1.0302729606628418,
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68.47196197509766
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CO_1254667044090459557684412
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4.1185197830200195,
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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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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
|
[
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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5.730212211608887
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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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data/MD/4240/MD_9985399391223336507104240.json
| null | null | null |
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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
|
[
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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_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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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 |
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PO_1001144020113132808886593
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| 2025-04-16T18:49:16
|
DS_tydu7u0h0hhz_0
| 1
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VASP, DP-GEN
|
DFT-PBE-D3
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| null | null | null | null | null | 4.216492
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CO_1032006446760249134229767
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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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data/MD/4240/MD_9985399391223336507104240.json
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DS_tydu7u0h0hhz_0
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DFT-PBE-D3
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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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data/MD/4240/MD_9985399391223336507104240.json
| null | null | null |
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| 2025-04-16T18:06:19
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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
|
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
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DFT-PBE-D3
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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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79,
79,
79
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| 1
| 0
|
[
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[
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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
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DS_tydu7u0h0hhz_0
| 1
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VASP, DP-GEN
|
DFT-PBE-D3
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22.367509841918945
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CO_1287928047566115404697789
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[
true,
true,
true
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Au16
|
Au
|
A
|
[
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[
1
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[
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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_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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4.936772346496582
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CO_5116888238525473569710558
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[
true,
true,
true
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Au6
|
Au
|
A
|
[
"Au"
] |
[
1
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[
79,
79,
79,
79,
79,
79
] | 6
| 1
| 0
|
[
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_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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1.9457049369812012
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CO_1128506217581202175652146
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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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[
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] | 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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1.283726453781128,
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CO_1424311787488183903211689
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[
6.002989768981934,
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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
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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
] | 16
| 1
| 0
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[
0,
0,
0
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[
"deepmd_set.000_39"
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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,
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| null | null | null | null | null | 2.27939
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| 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
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| 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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| 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,
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] |
[
true,
true,
true
] |
Au16
|
Au
|
A
|
[
"Au"
] |
[
1
] |
[
79,
79,
79,
79,
79,
79,
79,
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[
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data/MD/4240/MD_9985399391223336507104240.json
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PO_1001754737001792088438434
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| 2025-04-16T17:17:08
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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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1
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[
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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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[
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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
|
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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79,
79,
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[
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[
"data.021_set.000_6"
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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
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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,
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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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[
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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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[
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79,
79
] | 16
| 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_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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[
2.065427711932352,
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22.80516301971529
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] | true
| null | null | null | null | null | 17.869726
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| 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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| 1
| 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_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,
0,
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
| 2.202462
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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
| 0
|
[
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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| 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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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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[
true,
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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data/MD/4240/MD_9985399391223336507104240.json
| null | null | null |
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PO_4918506030557925438078493
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| 2025-04-16T15:45:08
|
DS_tydu7u0h0hhz_0
| 1
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VASP, DP-GEN
|
DFT-PBE-D3
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CO_7301456910641918623502785
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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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[
0,
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[
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data/MD/4240/MD_9985399391223336507104240.json
| null | null | null |
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PO_4918908006886511032472688
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| 2025-04-16T20:09:34
|
DS_tydu7u0h0hhz_0
| 1
|
VASP, DP-GEN
|
DFT-PBE-D3
| -35.333153
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| null | null | null | null | null | 0.113829
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CO_6905126994023507346921329
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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,
79,
79,
79,
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79,
79,
79,
79,
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] | 16
| 1
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|
[
0,
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0
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[
"deepmd_set.000_797"
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data/MD/4240/MD_9985399391223336507104240.json
| null | null | null |
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PO_4923217590994198055144675
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| 2025-04-16T21:52:07
|
DS_tydu7u0h0hhz_0
| 1
|
VASP, DP-GEN
|
DFT-PBE-D3
| -46.963634
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[
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[
5.428603172302246,
0.8032951354980469,
18.940807342529297
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| null | null | null | null | null | 2.66855
| 1.639679
| null |
CO_2116508151108037224490748
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2116508151108037224490748664354249782359597780196838427407240731174264795323817544035106904313650308709951909623408049707304923963838725394869779082017653
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1.0595300197601318,
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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.035_set.000_62"
] | null |
data/MD/4240/MD_9985399391223336507104240.json
| null | null | null |
{"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"}
|
PO_4923900348603376037843256
|
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| 2025-04-16T20:58:52
|
DS_tydu7u0h0hhz_0
| 1
|
VASP, DP-GEN
|
DFT-PBE-D3
| -20.994576
|
[
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[
0.02616921044582076,
0.019094574625675882,
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[
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0.23736623684366692
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[
-0.6266933813892877,
0.23736623684366692,
3.6361003087969337
]
] | true
| null | null | null | null | null | 4.214126
| 1.744195
| null |
CO_8893505505361815470006510
|
8893505505361815470006510382444235423090294245739521859499398505122092668842444146805036169780488912111682237426413112097882959824418953322824793239972982
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[
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[
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[
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[
2.074660062789917,
1.2290300130844116,
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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/MD/4240/MD_9985399391223336507104240.json
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DS_tydu7u0h0hhz_0
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DFT-PBE-D3
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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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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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Au
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A
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DFT-PBE-D3
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PO_4906614568800260249214507
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| 2025-04-16T19:01:02
|
DS_tydu7u0h0hhz_0
| 1
|
VASP, DP-GEN
|
DFT-PBE-D3
| -54.272911
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| null | null | null | null | null | 7.185814
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CO_5818113611319372609201991
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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,
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79,
79,
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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_4908050651073193481351579
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| 2025-04-16T15:44:34
|
DS_tydu7u0h0hhz_0
| 1
|
VASP, DP-GEN
|
DFT-PBE-D3
| -20.979361
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[
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1.4835884183989974,
27.543669933972787
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| null | null | null | null | null | 5.63238
| 2.704553
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CO_1044144631158589271716907
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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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[
0,
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[
"data.038_set.000_53"
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data/MD/4240/MD_9985399391223336507104240.json
| null | null | null |
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PO_4908482846267373613177819
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4908482846267373613177819306000564837243366081414441460155310026259365957803849312992050083923814783753694461820178568575795850388010323676173419604614792
| 2025-04-16T16:56:48
|
DS_tydu7u0h0hhz_0
| 1
|
VASP, DP-GEN
|
DFT-PBE-D3
| -42.670815
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[
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0.8157181143760681,
3.9074740409851074,
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| null | null | null | null | null | 8.795507
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CO_4212528414207582016813748
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[
true,
true,
true
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Au16
|
Au
|
A
|
[
"Au"
] |
[
1
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[
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
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| 1
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[
0,
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0
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[
"data.010_set.000_4"
] | 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_4908960553661868021639501
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| 2025-04-16T21:37:17
|
DS_tydu7u0h0hhz_0
| 1
|
VASP, DP-GEN
|
DFT-PBE-D3
| -85.606087
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[
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2.2589118480682373,
5.5931477546691895,
12.896147727966309
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| null | null | null | null | null | 8.293921
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CO_1179506212279735704432097
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[
true,
true,
true
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Au32
|
Au
|
A
|
[
"Au"
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[
1
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79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 32
| 1
| 0
|
[
0,
0,
0
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[
"data.000_set.000_10"
] | null |
data/MD/4240/MD_9985399391223336507104240.json
| null | null | null |
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PO_4913784408845785717598637
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| 2025-04-16T20:46:05
|
DS_tydu7u0h0hhz_0
| 1
|
VASP, DP-GEN
|
DFT-PBE-D3
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[
2.381281814512568,
2.1696587698637444,
12.20626106322726
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| null | null | null | null | null | 5.970587
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CO_6829261719642282252824387
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6829261719642282252824387001655459212834826792036634715497561766009543357160942995385309146192854230284757039636223825681647817398158706264616809811701090
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0.3132168650627136,
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[
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[
3.755199909210205,
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10.716500282287598
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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
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[
"data.027_set.000_44"
] | null |
data/MD/4240/MD_9985399391223336507104240.json
| null | null | null |
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|
PO_4913711341359176675706226
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| 2025-04-16T21:09:01
|
DS_tydu7u0h0hhz_0
| 1
|
VASP, DP-GEN
|
DFT-PBE-D3
| -16.954477
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[
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3.450827121734619,
2.2734010219573975,
25.346467971801758
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| null | null | null | null | null | 5.253162
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CO_5261121522844212443384352
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1.72406005859375,
0.2992199957370758,
1.7887699604034424
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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
] |
[
"data.037_set.000_57"
] | null |
data/MD/4240/MD_9985399391223336507104240.json
| null | null | null |
{"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"}
|
PO_4915556524976770126019265
|
4915556524976770126019265276109757037317286540385548549951520435730274368041933033938913592728643283585072406821980002766484043275093196091066376321310812
| 2025-04-16T20:33:21
|
DS_tydu7u0h0hhz_0
| 1
|
VASP, DP-GEN
|
DFT-PBE-D3
| -51.285172
|
[
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0.03298800066113472,
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[
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[
1.3101632595062256,
0.13609550893306732,
8.562202453613281
]
] | true
| null | null | null | null | null | 0.145512
| 0.080064
| null |
CO_5608689965932071863982982
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5608689965932071863982982508519337151289410441717669221488275503394482445199552334935537220034696433272042190986734034077626889851225109847795173052255286
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[
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9.498990058898926
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[
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4.076720237731934,
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[
1.4078400135040283,
2.515810012817383,
0.008500000461935997
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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_164"
] | null |
data/MD/4240/MD_9985399391223336507104240.json
| null | null | null |
{"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"}
|
PO_4923836444151607144165922
|
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| 2025-04-17T17:35:57
|
DS_tydu7u0h0hhz_0
| 1
|
VASP, DP-GEN
|
DFT-PBE-D3
| -34.863674
|
[
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[
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0.4103580117225647,
1.1480350494384766
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[
[
5.941020488739014,
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2.1174347400665283
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[
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4.142416954040527,
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],
[
2.1174347400665283,
-0.9137787818908691,
-1.1844680309295654
]
] | true
| null | null | null | null | null | 2.466834
| 1.290661
| null |
CO_3071117084423852332720511
|
3071117084423852332720511603452009741732642352445990708578429103595304507560773196993497572763304780170589615379562592180984222052804969282772572588879428
|
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|
[
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[
0,
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0
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[
0,
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17.757919311523438
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[
[
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10.311599731445312
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0.04258999973535538,
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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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[
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data/MD/4240/MD_9985399391223336507104240.json
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| 2025-04-16T17:55:11
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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_1436932562730059744566930
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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_4922780058752608881151969
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| 2025-04-16T20:52:57
|
DS_tydu7u0h0hhz_0
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VASP, DP-GEN
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DFT-PBE-D3
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CO_6095704787815738268945577
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[
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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 |
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PO_4922339276225057357480793
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| 2025-04-16T21:27:46
|
DS_tydu7u0h0hhz_0
| 1
|
VASP, DP-GEN
|
DFT-PBE-D3
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CO_1299386759742910204630169
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[
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true
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Au32
|
Au
|
A
|
[
"Au"
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data/MD/4240/MD_9985399391223336507104240.json
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| 2025-04-16T21:43:16
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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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Au6
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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_4924212609873928811814433
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| 2025-04-16T21:21:56
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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_2493357498425509065201794
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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_4924909293007770644603506
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| 2025-04-16T21:52:07
|
DS_tydu7u0h0hhz_0
| 1
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VASP, DP-GEN
|
DFT-PBE-D3
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CO_8992515832712069781876642
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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_4924481073450278382679684
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| 2025-04-16T18:53:17
|
DS_tydu7u0h0hhz_0
| 1
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VASP, DP-GEN
|
DFT-PBE-D3
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CO_2365426199567635817151972
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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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| 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_4924287953009971414407358
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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_4206649928227912799186683
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[
true,
true,
true
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Au32
|
Au
|
A
|
[
"Au"
] |
[
1
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[
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79,
79,
79,
79,
79,
79,
79,
79,
79
] | 32
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[
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0
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[
"data.002_set.000_49"
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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_4921986726597091209269588
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| 2025-04-16T17:45:49
|
DS_tydu7u0h0hhz_0
| 1
|
VASP, DP-GEN
|
DFT-PBE-D3
| -21.562196
|
[
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2.6747175097416434,
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| null | null | null | null | null | 4.682893
| 2.143837
| null |
CO_8582141367730183483130761
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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.037_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_4921682913109938226552325
|
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| 2025-04-16T18:33:20
|
DS_tydu7u0h0hhz_0
| 1
|
VASP, DP-GEN
|
DFT-PBE-D3
| -61.796216
|
[
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| null | null | null | null | null | 0.185584
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CO_5816622031732541393792887
|
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[
4.6167497634887695,
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7.153719902038574
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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_265"
] | null |
data/MD/4240/MD_9985399391223336507104240.json
| null | null | null |
{"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"}
|
PO_4921450214938027196934630
|
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| 2025-04-16T20:19:02
|
DS_tydu7u0h0hhz_0
| 1
|
VASP, DP-GEN
|
DFT-PBE-D3
| 47.863487
|
[
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true,
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Au16
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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_4925126759755835129607113
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| 2025-04-16T20:33:21
|
DS_tydu7u0h0hhz_0
| 1
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VASP, DP-GEN
|
DFT-PBE-D3
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CO_5299226705673747854933471
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[
true,
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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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79,
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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_4925143752957302711870914
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| 2025-04-16T21:12:08
|
DS_tydu7u0h0hhz_0
| 1
|
VASP, DP-GEN
|
DFT-PBE-D3
| -51.958112
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CO_9772226065836816944077548
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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
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|
[
0,
0,
0
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[
"data.008_set.000_16"
] | 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_4929599711363751410274037
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| 2025-04-16T18:28:43
|
DS_tydu7u0h0hhz_0
| 1
|
VASP, DP-GEN
|
DFT-PBE-D3
| -13.745319
|
[
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[
2.1797361373901367,
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60.20692825317383
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] | true
| null | null | null | null | null | 5.450909
| 3.024742
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CO_4684870893709899051817229
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[
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[
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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
] |
[
"data.036_set.000_97"
] | null |
data/MD/4240/MD_9985399391223336507104240.json
| null | null | null |
{"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"}
|
PO_4929497388883299952383725
|
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| 2025-04-16T20:22:27
|
DS_tydu7u0h0hhz_0
| 1
|
VASP, DP-GEN
|
DFT-PBE-D3
| -35.742046
|
[
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[
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1.4685139656066895
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[
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[
0.33078932762145996,
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10.199546813964844
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] | true
| null | null | null | null | null | 2.973911
| 1.728044
| null |
CO_1329985990313793537969672
|
1329985990313793537969672593018237330776341930132718037040925764604435889160677385809200750063255561412418444228300325799044607884379294610354699389515196
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[
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Au12
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Au
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1
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[
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data/MD/4240/MD_9985399391223336507104240.json
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PO_4928914272470959487397005
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| 2025-04-16T21:13:01
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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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CO_1061868081006816824544178
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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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data/MD/4240/MD_9985399391223336507104240.json
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PO_4928606595360668257413319
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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_1048925061881459762769054
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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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[
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[
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data/MD/4240/MD_9985399391223336507104240.json
| null | null | null |
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PO_4928341127332073070290307
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| 2025-04-16T20:21:52
|
DS_tydu7u0h0hhz_0
| 1
|
VASP, DP-GEN
|
DFT-PBE-D3
| -44.181262
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18.062845522108134
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| null | null | null | null | null | 2.656911
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CO_1845418758183346764647683
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3.396739959716797,
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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,
79,
79,
79,
79
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| 1
| 0
|
[
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[
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data/MD/4240/MD_9985399391223336507104240.json
| null | null | null |
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|
PO_4938628321945744872488967
|
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| 2025-04-16T18:29:13
|
DS_tydu7u0h0hhz_0
| 1
|
VASP, DP-GEN
|
DFT-PBE-D3
| -96.972862
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[
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Au
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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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data/MD/4240/MD_9985399391223336507104240.json
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PO_4938123098155055821884211
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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_1096112279016937953551246
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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_4927630777267027738177563
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| 2025-04-16T15:42:40
|
DS_tydu7u0h0hhz_0
| 1
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VASP, DP-GEN
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DFT-PBE-D3
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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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Au
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A
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data/MD/4240/MD_9985399391223336507104240.json
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PO_1002595843343921024065798
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| 2025-04-16T18:45:21
|
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
| null | null | null |
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PO_1002563422858434498854819
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| 2025-04-16T16:08:33
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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_2089652565772413063324101
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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_1002637428181538553563677
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| 2025-04-16T18:14:48
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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_3196599992883564162453100
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[
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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 |
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PO_1002716649475028215265005
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| 2025-04-17T17:45:49
|
DS_tydu7u0h0hhz_0
| 1
|
VASP, DP-GEN
|
DFT-PBE-D3
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[
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CO_8542840532869649801174704
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[
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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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data/MD/4240/MD_9985399391223336507104240.json
| null | null | null |
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PO_1002753289679211137633890
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| 2025-04-16T21:21:56
|
DS_tydu7u0h0hhz_0
| 1
|
VASP, DP-GEN
|
DFT-PBE-D3
| -82.956039
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CO_7053442632928626383882076
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DS_tydu7u0h0hhz_0
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Au16
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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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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_1003046585335478983511298
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| 2025-04-17T18:16:17
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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_5602522423435070254740578
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[
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] |
[
true,
true,
true
] |
Au32
|
Au
|
A
|
[
"Au"
] |
[
1
] |
[
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 32
| 1
| 0
|
[
0,
0,
0
] |
[
"data.003_set.000_14"
] | 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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