property_id
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string | structure_hash
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list | chemical_formula_hill
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int32 | dimension_types
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DS_tydu7u0h0hhz_0
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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_4809425278095169997871322
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DS_tydu7u0h0hhz_0
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VASP, DP-GEN
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DFT-PBE-D3
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Au32
|
Au
|
A
|
[
"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_4809569589311580159374683
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| 2025-04-16T16:55:04
|
DS_tydu7u0h0hhz_0
| 1
|
VASP, DP-GEN
|
DFT-PBE-D3
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CO_1185156100876127120453863
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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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[
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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_4807214247145814507618716
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| 2025-04-16T21:52:07
|
DS_tydu7u0h0hhz_0
| 1
|
VASP, DP-GEN
|
DFT-PBE-D3
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Au16
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data/MD/4240/MD_9985399391223336507104240.json
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| 2025-04-16T20:30:11
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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
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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_4807035800735821246203620
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| 2025-04-16T17:09:36
|
DS_tydu7u0h0hhz_0
| 1
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VASP, DP-GEN
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DFT-PBE-D3
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CO_6194133712137880825474584
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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_4813486398245973654168829
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| 2025-04-16T16:33:01
|
DS_tydu7u0h0hhz_0
| 1
|
VASP, DP-GEN
|
DFT-PBE-D3
| -56.115069
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| null | null | null | null | null | 3.476802
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CO_4203328405323038578294754
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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
] | 16
| 1
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|
[
0,
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[
"data.033_set.000_80"
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data/MD/4240/MD_9985399391223336507104240.json
| null | null | null |
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|
PO_4811848806947888130380984
|
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| 2025-04-16T21:14:40
|
DS_tydu7u0h0hhz_0
| 1
|
VASP, DP-GEN
|
DFT-PBE-D3
| -56.069339
|
[
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CO_9933613057208647277011835
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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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| 2025-04-16T18:25:21
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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_9108874304042484627240297
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Au16
|
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
| null | null | null |
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PO_4811186435378196338827718
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| 2025-04-16T17:07:03
|
DS_tydu7u0h0hhz_0
| 1
|
VASP, DP-GEN
|
DFT-PBE-D3
| -37.288932
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CO_7079669283739250374269960
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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
] | 16
| 1
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|
[
0,
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[
"deepmd_set.000_293"
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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_4811967162518048466446107
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| 2025-04-16T20:58:52
|
DS_tydu7u0h0hhz_0
| 1
|
VASP, DP-GEN
|
DFT-PBE-D3
| 73.594177
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[
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0.052462588995695114,
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27.86374855041504
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] | true
| null | null | null | null | null | 11.196901
| 3.890028
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CO_8939769663015526610745047
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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_37"
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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_4819205022820124839804865
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| 2025-04-16T20:33:11
|
DS_tydu7u0h0hhz_0
| 1
|
VASP, DP-GEN
|
DFT-PBE-D3
| -18.329142
|
[
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data/MD/4240/MD_9985399391223336507104240.json
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DS_tydu7u0h0hhz_0
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data/MD/4240/MD_9985399391223336507104240.json
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PO_4826862833504967171106644
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| 2025-04-16T18:43:13
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DS_tydu7u0h0hhz_0
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VASP, DP-GEN
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DFT-PBE-D3
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Au16
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Au
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A
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[
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1
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[
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data/MD/4240/MD_9985399391223336507104240.json
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PO_4824393517593718790255885
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| 2025-04-16T15:43:44
|
DS_tydu7u0h0hhz_0
| 1
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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_4827446020377718873143157
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| 2025-04-16T18:16:20
|
DS_tydu7u0h0hhz_0
| 1
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VASP, DP-GEN
|
DFT-PBE-D3
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3.788456916809082
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CO_6676731552021785198274894
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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,
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79,
79,
79,
79,
79
] | 16
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[
0,
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0
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[
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data/MD/4240/MD_9985399391223336507104240.json
| null | null | null |
{"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"}
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PO_4825961424204533162564697
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| 2025-04-17T18:48:22
|
DS_tydu7u0h0hhz_0
| 1
|
VASP, DP-GEN
|
DFT-PBE-D3
| -17.229885
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[
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[
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2.708009958267212,
22.566396713256836
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| null | null | null | null | null | 5.775001
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CO_9091404712693860908689662
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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
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[
"data.036_set.000_32"
] | 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_4828468935335532304312422
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| 2025-04-16T21:09:01
|
DS_tydu7u0h0hhz_0
| 1
|
VASP, DP-GEN
|
DFT-PBE-D3
| -37.936737
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[
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0.015422999858856201,
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[
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-43.813087463378906
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] | true
| null | null | null | null | null | 0.067478
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CO_8209123542402076813912468
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[
0,
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[
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[
5.718989849090576,
1.8990000486373901,
5.716720104217529
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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_510"
] | null |
data/MD/4240/MD_9985399391223336507104240.json
| null | null | null |
{"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"}
|
PO_4828714663255710164417740
|
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| 2025-04-16T21:27:22
|
DS_tydu7u0h0hhz_0
| 1
|
VASP, DP-GEN
|
DFT-PBE-D3
| -17.312136
|
[
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0.16850412622186237,
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2.422318238656894
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0.18452708427781744,
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1.6117551704527333
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[
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0.3826173291236635,
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] |
[
[
38.857814533127495,
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1.6763127801496616
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[
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31.433271024638238,
1.7739342057896406
],
[
1.6763127801496616,
1.7739342057896406,
61.84402739356282
]
] | true
| null | null | null | null | null | 3.216486
| 2.475932
| null |
CO_6541877000683733709917212
|
6541877000683733709917212860790325829658053543679559313026670519040163780534432154682913424251619184746427223237210280228248745779586460288608674135085403
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|
[
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[
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0
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[
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11.852947235107422
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] |
[
[
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2.0370500087738037,
8.538490295410156
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[
1.301990032196045,
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2.692770004272461,
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[
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0.7462400197982788
],
[
1.2414799928665161,
0.42932000756263733,
10.605199813842773
]
] |
[
true,
true,
true
] |
Au6
|
Au
|
A
|
[
"Au"
] |
[
1
] |
[
79,
79,
79,
79,
79,
79
] | 6
| 1
| 0
|
[
0,
0,
0
] |
[
"data.037_set.000_39"
] | null |
data/MD/4240/MD_9985399391223336507104240.json
| null | null | null |
{"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"}
|
PO_4828215362356885000909742
|
4828215362356885000909742103829509009929568412412136979983270476314494702592035095761490159481364307000614346836718771917961061872338531583743894686697843
| 2025-04-16T17:24:18
|
DS_tydu7u0h0hhz_0
| 1
|
VASP, DP-GEN
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DFT-PBE-D3
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CO_4420164880891282101473880
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true
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Au32
|
Au
|
A
|
[
"Au"
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[
1
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[
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[
"data.000_set.000_68"
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data/MD/4240/MD_9985399391223336507104240.json
| null | null | null |
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PO_4829808371160997702723438
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| 2025-04-16T18:22:24
|
DS_tydu7u0h0hhz_0
| 1
|
VASP, DP-GEN
|
DFT-PBE-D3
| -46.962254
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2.3921151161193848,
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| null | null | null | null | null | 2.722103
| 1.184389
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CO_1018191697310066930269522
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[
true,
true,
true
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Au16
|
Au
|
A
|
[
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[
1
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] | 16
| 1
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[
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[
"data.009_set.000_15"
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data/MD/4240/MD_9985399391223336507104240.json
| null | null | null |
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PO_4831060196233977616434522
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| 2025-04-16T17:25:54
|
DS_tydu7u0h0hhz_0
| 1
|
VASP, DP-GEN
|
DFT-PBE-D3
| -56.00892
|
[
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[
0.024535365394967076,
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79.25265953971049
]
] | true
| null | null | null | null | null | 1.558649
| 0.907574
| null |
CO_2693788450828766845520768
|
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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
] | 16
| 1
| 0
|
[
0,
0,
0
] |
[
"data.032_set.000_45"
] | null |
data/MD/4240/MD_9985399391223336507104240.json
| null | null | null |
{"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"}
|
PO_4830795839161852410723914
|
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| 2025-04-16T17:08:48
|
DS_tydu7u0h0hhz_0
| 1
|
VASP, DP-GEN
|
DFT-PBE-D3
| -20.204519
|
[
[
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0.22530162774744494,
36.423385037751395
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| null | null | null | null | null | 4.020477
| 1.979204
| null |
CO_1957501322177626321692032
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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_43"
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data/MD/4240/MD_9985399391223336507104240.json
| null | null | null |
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PO_4830393985554328227471161
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| 2025-04-17T17:56:16
|
DS_tydu7u0h0hhz_0
| 1
|
VASP, DP-GEN
|
DFT-PBE-D3
| -22.531131
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[
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1.5591981413227696,
9.925219298004006
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| null | null | null | null | null | 2.357177
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CO_9284960929445751971844611
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2.3546600341796875,
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2.083559989929199
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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.039_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_4817709872446476898816540
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| 2025-04-16T16:51:35
|
DS_tydu7u0h0hhz_0
| 1
|
VASP, DP-GEN
|
DFT-PBE-D3
| -35.525257
|
[
[
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[
1.558018445968628,
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16.469980239868164
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| null | null | null | null | null | 3.776142
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CO_2326584862717866245344175
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[
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[
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1.8776799440383911,
10.567099571228027
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] |
[
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.027_set.000_36"
] | null |
data/MD/4240/MD_9985399391223336507104240.json
| null | null | null |
{"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"}
|
PO_4815192687663209506249953
|
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| 2025-04-16T15:42:55
|
DS_tydu7u0h0hhz_0
| 1
|
VASP, DP-GEN
|
DFT-PBE-D3
| -47.354694
|
[
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0.9652249813079834,
0.3555249869823456
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[
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[
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[
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1.9324462413787842
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[
0.6209874749183655,
1.9324462413787842,
-1.2642631530761719
]
] | true
| null | null | null | null | null | 1.583912
| 0.926994
| null |
CO_1263291917402661346822346
|
12632919174026613468223460612434081611278709756074841144441883933471263030968321717061879390253181708721903184585234019677971367729280942060664366447310894
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|
[
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[
0,
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0
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[
0,
0,
18.263608932495117
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] |
[
[
1.7754499912261963,
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10.081999778747559
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1.2599300146102905,
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5.699900150299072,
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4.441929817199707,
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2.7961699962615967,
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[
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4.219329833984375,
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],
[
1.498810052871704,
2.164330005645752,
1.0585399866104126
]
] |
[
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.032_set.000_27"
] | null |
data/MD/4240/MD_9985399391223336507104240.json
| null | null | null |
{"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"}
|
PO_4818661646136928477483044
|
4818661646136928477483044044757123453805532724609968799597753582278899323684947673509555955722931379543865750432375020998075278286724408729758869171115976
| 2025-04-16T17:21:11
|
DS_tydu7u0h0hhz_0
| 1
|
VASP, DP-GEN
|
DFT-PBE-D3
| -17.437109
|
[
[
0.5416150093078613,
0.045503001660108566,
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0.19544999301433563,
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0.6063429713249207
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[
0.29561299085617065,
-0.7439249753952026,
1.3105740547180176
]
] |
[
[
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[
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3.8110525608062744,
-1.9644713401794434
],
[
-2.051628351211548,
-1.9644713401794434,
27.14777946472168
]
] | true
| null | null | null | null | null | 2.039516
| 1.14333
| null |
CO_1917219827705616986636515
|
1917219827705616986636515818358897291807909820263249789586179506031922581786897529433351428197407251402106590375089521408280049648476704871951117651641253
|
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|
[
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2.9564239978790283,
0,
0
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[
1.5465245246887207,
2.585444450378418,
0
],
[
-0.04401036351919174,
0.016103580594062805,
13.297560691833496
]
] |
[
[
3.5536699295043945,
1.378190040588379,
0.7393100261688232
],
[
3.085779905319214,
2.5245399475097656,
7.297130107879639
],
[
3.2495899200439453,
1.8262499570846558,
11.591500282287598
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[
1.8670200109481812,
2.0532400608062744,
9.520350456237793
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[
1.0620100498199463,
1.7287700176239014,
4.986169815063477
],
[
2.1131300926208496,
0.8591600060462952,
2.7908101081848145
]
] |
[
true,
true,
true
] |
Au6
|
Au
|
A
|
[
"Au"
] |
[
1
] |
[
79,
79,
79,
79,
79,
79
] | 6
| 1
| 0
|
[
0,
0,
0
] |
[
"data.039_set.000_22"
] | null |
data/MD/4240/MD_9985399391223336507104240.json
| null | null | null |
{"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"}
|
PO_4820427566779692726426438
|
4820427566779692726426438742901718255277085422863643882803390540965122049913190579382955644002473893560034612120588133593121569272882355031810242544820851
| 2025-04-16T17:26:47
|
DS_tydu7u0h0hhz_0
| 1
|
VASP, DP-GEN
|
DFT-PBE-D3
| -51.119488
|
[
[
-0.04437899962067604,
0.08582500368356705,
-0.003097000066190958
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[
-0.07890000194311142,
0.0290910005569458,
0.08094199746847153
],
[
0.10958400368690491,
-0.011753000319004059,
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CO_2399240532032780319523238
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Au16
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Au
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A
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[
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1
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[
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data/MD/4240/MD_9985399391223336507104240.json
| null | null | null |
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PO_4822422201927333037700995
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| 2025-04-16T20:57:06
|
DS_tydu7u0h0hhz_0
| 1
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VASP, DP-GEN
|
DFT-PBE-D3
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CO_1003851414878322716297184
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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_4823567221764200271281789
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| 2025-04-16T18:45:21
|
DS_tydu7u0h0hhz_0
| 1
|
VASP, DP-GEN
|
DFT-PBE-D3
| -43.625469
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CO_3226418703133287290332808
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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
] | 16
| 1
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|
[
0,
0,
0
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[
"data.008_set.000_36"
] | null |
data/MD/4240/MD_9985399391223336507104240.json
| null | null | null |
{"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"}
|
PO_4833913096600708093017720
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| 2025-04-16T20:04:36
|
DS_tydu7u0h0hhz_0
| 1
|
VASP, DP-GEN
|
DFT-PBE-D3
| -18.204693
|
[
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[
0.34444037079811096,
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3.024502992630005
]
] | true
| null | null | null | null | null | 1.35793
| 0.779336
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CO_8069361124428169046400148
|
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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_28"
] | null |
data/MD/4240/MD_9985399391223336507104240.json
| null | null | null |
{"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"}
|
PO_4834204041990273005757041
|
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| 2025-04-16T21:22:14
|
DS_tydu7u0h0hhz_0
| 1
|
VASP, DP-GEN
|
DFT-PBE-D3
| -36.525589
|
[
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0.3626770079135895,
0.09801000356674194,
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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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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_4836467109774248345772543
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DS_tydu7u0h0hhz_0
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VASP, DP-GEN
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DFT-PBE-D3
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Au32
|
Au
|
A
|
[
"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_4839612350680638978888822
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| 2025-04-16T20:19:31
|
DS_tydu7u0h0hhz_0
| 1
|
VASP, DP-GEN
|
DFT-PBE-D3
| -30.120598
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CO_1145424765309997387178415
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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
| null | null | null |
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PO_4839060906299496548915211
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| 2025-04-16T20:26:29
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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_7019582256375035022436322
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[
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true
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Au16
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Au
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A
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1
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[
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data/MD/4240/MD_9985399391223336507104240.json
| null | null | null |
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PO_4838175780010258240106674
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| 2025-04-16T17:28:31
|
DS_tydu7u0h0hhz_0
| 1
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VASP, DP-GEN
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DFT-PBE-D3
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CO_2323290178944708533516835
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[
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true
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Au32
|
Au
|
A
|
[
"Au"
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[
1
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[
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|
[
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[
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data/MD/4240/MD_9985399391223336507104240.json
| null | null | null |
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PO_4838062053955854232365945
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| 2025-04-16T19:04:44
|
DS_tydu7u0h0hhz_0
| 1
|
VASP, DP-GEN
|
DFT-PBE-D3
| -33.019943
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| null | null | null | null | null | 7.044659
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CO_9665816908158163813310040
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Au16
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Au
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1
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data/MD/4240/MD_9985399391223336507104240.json
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| 2025-04-16T21:37:17
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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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Au12
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Au
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A
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[
1
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data/MD/4240/MD_9985399391223336507104240.json
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PO_4847045157816384997405058
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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_7625295876308794507719281
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Au16
|
Au
|
A
|
[
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[
1
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[
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data/MD/4240/MD_9985399391223336507104240.json
| null | null | null |
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PO_4844708150887890076093717
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| 2025-04-16T17:48:31
|
DS_tydu7u0h0hhz_0
| 1
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VASP, DP-GEN
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DFT-PBE-D3
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CO_4675452847149545292528589
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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_4844368885320219780194081
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| 2025-04-16T16:24:43
|
DS_tydu7u0h0hhz_0
| 1
|
VASP, DP-GEN
|
DFT-PBE-D3
| -102.990814
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Au32
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Au
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A
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data/MD/4240/MD_9985399391223336507104240.json
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DS_tydu7u0h0hhz_0
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VASP, DP-GEN
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DFT-PBE-D3
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Au32
|
Au
|
A
|
[
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[
1
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[
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data/MD/4240/MD_9985399391223336507104240.json
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PO_4855928850385014613962203
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| 2025-04-16T21:56:50
|
DS_tydu7u0h0hhz_0
| 1
|
VASP, DP-GEN
|
DFT-PBE-D3
| -40.763466
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CO_1085500936236488303128189
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Au12
|
Au
|
A
|
[
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[
1
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data/MD/4240/MD_9985399391223336507104240.json
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| 2025-04-16T21:27:46
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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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PO_4855206698821771090335563
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| 2025-04-16T21:29:37
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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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1
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[
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data/MD/4240/MD_9985399391223336507104240.json
| null | null | null |
{"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"}
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PO_4854365869541206629339450
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| 2025-04-16T21:27:46
|
DS_tydu7u0h0hhz_0
| 1
|
VASP, DP-GEN
|
DFT-PBE-D3
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CO_1304234536727984865294906
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[
true,
true,
true
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Au12
|
Au
|
A
|
[
"Au"
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[
1
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[
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79,
79,
79,
79,
79,
79,
79,
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79,
79,
79
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[
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[
"data.024_set.000_30"
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data/MD/4240/MD_9985399391223336507104240.json
| null | null | null |
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PO_4858744674872008884454705
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| 2025-04-16T16:59:46
|
DS_tydu7u0h0hhz_0
| 1
|
VASP, DP-GEN
|
DFT-PBE-D3
| -31.928288
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5.908151626586914,
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41.67926025390625
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CO_1019289879068624506439144
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[
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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,
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79
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[
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data/MD/4240/MD_9985399391223336507104240.json
| null | null | null |
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PO_4858423301535334253298469
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| 2025-04-16T16:54:17
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DS_tydu7u0h0hhz_0
| 1
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VASP, DP-GEN
|
DFT-PBE-D3
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CO_1254156251115422425971745
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Au16
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Au
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A
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[
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[
1
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[
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[
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data/MD/4240/MD_9985399391223336507104240.json
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PO_4858647921836818348910776
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| 2025-04-17T17:45:49
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DS_tydu7u0h0hhz_0
| 1
|
VASP, DP-GEN
|
DFT-PBE-D3
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CO_3852821513098307359225533
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[
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Au6
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Au
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A
|
[
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[
1
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[
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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_4860354218555341968702521
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| 2025-04-16T21:13:01
|
DS_tydu7u0h0hhz_0
| 1
|
VASP, DP-GEN
|
DFT-PBE-D3
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49.51090621948242
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CO_2779393146992562723528714
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[
true,
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true
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Au16
|
Au
|
A
|
[
"Au"
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[
1
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[
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| 1
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[
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[
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data/MD/4240/MD_9985399391223336507104240.json
| null | null | null |
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PO_4860909462468642066787150
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| 2025-04-16T20:48:50
|
DS_tydu7u0h0hhz_0
| 1
|
VASP, DP-GEN
|
DFT-PBE-D3
| -110.066629
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CO_7210973475014954656025458
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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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0
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[
"data.000_set.000_3"
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data/MD/4240/MD_9985399391223336507104240.json
| null | null | null |
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PO_4865838903731225126196808
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| 2025-04-17T18:06:06
|
DS_tydu7u0h0hhz_0
| 1
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VASP, DP-GEN
|
DFT-PBE-D3
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1.001378704172643,
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CO_1238714295702539548143854
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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
] | 16
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[
0,
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0
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[
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data/MD/4240/MD_9985399391223336507104240.json
| null | null | null |
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PO_4865215856541762291656588
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| 2025-04-16T16:29:51
|
DS_tydu7u0h0hhz_0
| 1
|
VASP, DP-GEN
|
DFT-PBE-D3
| -16.801636
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31.29250717163086
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| null | null | null | null | null | 4.264049
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CO_9170829867046263466642645
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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.036_set.000_95"
] | null |
data/MD/4240/MD_9985399391223336507104240.json
| null | null | null |
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|
PO_4865309527222864151953153
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| 2025-04-16T21:13:40
|
DS_tydu7u0h0hhz_0
| 1
|
VASP, DP-GEN
|
DFT-PBE-D3
| -42.334131
|
[
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0.7780694571536391,
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1.9451776003741021
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1.236762814477666
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[
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28.879969642391575,
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[
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26.821692138873114
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] | true
| null | null | null | null | null | 2.577103
| 1.920859
| null |
CO_9811534140223011212683882
|
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[
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[
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13.555449485778809
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[
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1.8248499631881714,
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3.5423800945281982,
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13.340760231018066
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1.6943399906158447,
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1.9855899810791016,
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1.9380899667739868,
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7.709889888763428
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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.027_set.000_34"
] | null |
data/MD/4240/MD_9985399391223336507104240.json
| null | null | null |
{"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"}
|
PO_4865457185778829596059151
|
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| 2025-04-16T18:48:00
|
DS_tydu7u0h0hhz_0
| 1
|
VASP, DP-GEN
|
DFT-PBE-D3
| -41.005309
|
[
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1.755485378475656
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[
0.8966849902010853,
0.6158678060922987,
1.7484125186046893
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] |
[
[
56.44573239502516,
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[
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[
0.4756815774101788,
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59.53953546830457
]
] | true
| null | null | null | null | null | 2.059195
| 1.554715
| null |
CO_1315060364548808307150443
|
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0
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[
0.001202387036755681,
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10.797697067260742
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[
[
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0.06746000051498413,
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Au12
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Au
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A
|
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1
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data/MD/4240/MD_9985399391223336507104240.json
| null | null | null |
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PO_4864477181123059098345710
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| 2025-04-16T20:53:47
|
DS_tydu7u0h0hhz_0
| 1
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VASP, DP-GEN
|
DFT-PBE-D3
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CO_8609924971811469323804553
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true,
true
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Au12
|
Au
|
A
|
[
"Au"
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[
1
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[
79,
79,
79,
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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 |
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PO_4862690989355964732097508
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| 2025-04-16T21:37:22
|
DS_tydu7u0h0hhz_0
| 1
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VASP, DP-GEN
|
DFT-PBE-D3
| -55.240511
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CO_7525675903563112847830901
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[
true,
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true
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Au16
|
Au
|
A
|
[
"Au"
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[
1
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[
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[
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[
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data/MD/4240/MD_9985399391223336507104240.json
| null | null | null |
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PO_4862430010106478390749902
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| 2025-04-16T15:45:59
|
DS_tydu7u0h0hhz_0
| 1
|
VASP, DP-GEN
|
DFT-PBE-D3
| -19.200867
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CO_1035133789006839062178091
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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
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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_4863555855980704826333349
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| 2025-04-17T18:48:22
|
DS_tydu7u0h0hhz_0
| 1
|
VASP, DP-GEN
|
DFT-PBE-D3
| -110.315321
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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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data/MD/4240/MD_9985399391223336507104240.json
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PO_4843970634106382304453393
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| 2025-04-16T18:41:56
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DS_tydu7u0h0hhz_0
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VASP, DP-GEN
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DFT-PBE-D3
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CO_4719143860531431816643413
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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_4841758892807524659085201
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| 2025-04-16T21:51:46
|
DS_tydu7u0h0hhz_0
| 1
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VASP, DP-GEN
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DFT-PBE-D3
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CO_4348607455219993141269954
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Au16
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Au
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A
|
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1
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[
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[
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data/MD/4240/MD_9985399391223336507104240.json
| null | null | null |
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PO_4841509591988899988705106
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| 2025-04-16T16:30:52
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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_6357506887529057181482140
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Au16
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Au
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A
|
[
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[
1
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[
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[
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data/MD/4240/MD_9985399391223336507104240.json
| null | null | null |
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PO_4845434441258962809427442
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| 2025-04-16T15:42:26
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DS_tydu7u0h0hhz_0
| 1
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VASP, DP-GEN
|
DFT-PBE-D3
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CO_8243913034727495680726285
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[
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true,
true
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Au16
|
Au
|
A
|
[
"Au"
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[
1
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[
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79,
79,
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79,
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79,
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79,
79,
79,
79
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[
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[
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data/MD/4240/MD_9985399391223336507104240.json
| null | null | null |
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PO_4845850996961771829563504
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| 2025-04-16T16:07:44
|
DS_tydu7u0h0hhz_0
| 1
|
VASP, DP-GEN
|
DFT-PBE-D3
| -17.456604
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[
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[
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1.2640084028244019,
21.386295318603516
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| null | null | null | null | null | 2.212913
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CO_1001236493995463534186465
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[
true,
true,
true
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Au6
|
Au
|
A
|
[
"Au"
] |
[
1
] |
[
79,
79,
79,
79,
79,
79
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| 1
| 0
|
[
0,
0,
0
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[
"data.037_set.000_8"
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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_4845392493754579736274342
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| 2025-04-16T18:54:39
|
DS_tydu7u0h0hhz_0
| 1
|
VASP, DP-GEN
|
DFT-PBE-D3
| -33.085907
|
[
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CO_5214811100177481171862405
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[
true,
true,
true
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Au12
|
Au
|
A
|
[
"Au"
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[
1
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[
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79,
79,
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79,
79,
79,
79,
79,
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79,
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| 1
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|
[
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[
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data/MD/4240/MD_9985399391223336507104240.json
| null | null | null |
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|
PO_4845780906919667508443428
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| 2025-04-16T20:41:30
|
DS_tydu7u0h0hhz_0
| 1
|
VASP, DP-GEN
|
DFT-PBE-D3
| -43.900549
|
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0.0032446212931749475,
0.0017211944530378435,
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| null | null | null | null | null | 0.054172
| 0.03327
| null |
CO_9556053909449480155792728
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0.017629999667406082,
3.904360055923462,
3.9034600257873535
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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
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[
"deepmd_set.000_609"
] | null |
data/MD/4240/MD_9985399391223336507104240.json
| null | null | null |
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PO_4850755643945610733318238
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| 2025-04-16T17:25:18
|
DS_tydu7u0h0hhz_0
| 1
|
VASP, DP-GEN
|
DFT-PBE-D3
| -52.564238
|
[
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0.28273881317186483,
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[
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0.9453134083285626
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[
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0.9453134083285626,
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]
] | true
| null | null | null | null | null | 2.9877
| 1.361964
| null |
CO_4224284292469592281568234
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4224284292469592281568234032671715359154057532372419329282605264487647460884814706020628687078421279594316748443301191045371259754050347605842468750567176
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0
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[
0,
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18.861114501953125
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[
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0.36096999049186707,
2.9045000076293945,
10.581000328063965
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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.032_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_4849673425807653134307897
|
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| 2025-04-16T21:04:14
|
DS_tydu7u0h0hhz_0
| 1
|
VASP, DP-GEN
|
DFT-PBE-D3
| -18.553335
|
[
[
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0.14734099805355072
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[
0.20425400137901306,
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[
[
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[
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3.632978916168213,
0.19542017579078674
],
[
-0.869276225566864,
0.19542017579078674,
13.603278160095215
]
] | true
| null | null | null | null | null | 1.457506
| 0.815544
| null |
CO_3476161115754413492688574
|
3476161115754413492688574699114082797446233653004141829488590234327507946028496290574347036915143984703047758142097624099564480722519313505656914590892382
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2.5390799045562744,
0
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[
0,
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13.9713773727417
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[
[
2.152859926223755,
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11.963500022888184
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2.0465800762176514,
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9.42080020904541
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[
2.9176299571990967,
1.382349967956543,
7.07751989364624
]
] |
[
true,
true,
true
] |
Au6
|
Au
|
A
|
[
"Au"
] |
[
1
] |
[
79,
79,
79,
79,
79,
79
] | 6
| 1
| 0
|
[
0,
0,
0
] |
[
"data.036_set.000_29"
] | null |
data/MD/4240/MD_9985399391223336507104240.json
| null | null | null |
{"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"}
|
PO_4849165460301190828550784
|
4849165460301190828550784921226293499335221241708648464413994068325655222654150677283987949031173313392024234085726685817459781987681430389502563836446319
| 2025-04-16T21:13:40
|
DS_tydu7u0h0hhz_0
| 1
|
VASP, DP-GEN
|
DFT-PBE-D3
| -33.326481
|
[
[
-0.1785919964313507,
-0.04157400131225586,
-0.7450100183486938
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[
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[
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0.09258600324392319,
0.1362909972667694
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0.02328299917280674,
0.2527259886264801,
0.6361200213432312
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[
0.2763440012931824,
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7.3519110679626465
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0.12197300046682358,
0.4835219979286194,
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[
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0.4511739909648895
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[
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7.709253787994385
],
[
0.21419499814510345,
-0.01822200044989586,
-0.6609179973602295
]
] |
[
[
33.19028854370117,
0.03554081544280052,
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[
0.03554081544280052,
31.796052932739258,
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],
[
-0.47280052304267883,
-0.1907186210155487,
18.535964965820312
]
] | true
| null | null | null | null | null | 7.785612
| 2.782029
| null |
CO_5412047430488844499791958
|
5412047430488844499791958555664811506237604575619292692579328810332817509461672238066545985527838520277597931294020286370888938019336923739154496734728747
|
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[
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4.264327049255371,
0
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[
0.15071454644203186,
-0.12723034620285034,
11.405689239501953
]
] |
[
[
0.028909999877214432,
4.163050174713135,
8.348469734191895
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[
0.0529399998486042,
2.065609931945801,
6.252180099487305
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2.1232800483703613,
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0.015039999969303608,
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2.170989990234375,
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10.296199798583984
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4.295539855957031,
2.015130043029785,
10.347200393676758
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4.276450157165527,
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4.152790069580078
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[
2.059070110321045,
4.17326021194458,
6.272270202636719
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[
2.1384799480438232,
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2.1142098903656006
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2.03262996673584,
2.1255099773406982,
0.0714000016450882
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[
2.146519899368286,
2.0237200260162354,
8.323240280151367
]
] |
[
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.026_set.000_83"
] | null |
data/MD/4240/MD_9985399391223336507104240.json
| null | null | null |
{"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"}
|
PO_4852048708311063276895047
|
4852048708311063276895047841691543046274713017798436799564989626472558167452568556352509005567883668230990018696412668435355151737825237950876498099257944
| 2025-04-16T15:43:22
|
DS_tydu7u0h0hhz_0
| 1
|
VASP, DP-GEN
|
DFT-PBE-D3
| -51.199394
|
[
[
0.04383600130677223,
0.04820699989795685,
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0.004124999977648258,
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[
0.011599999852478504,
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[
0.08685299754142761,
0.10442999750375748,
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0.008496999740600586,
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[
0.03996700048446655,
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[
0.046613000333309174,
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0.09215500205755234
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data/MD/4240/MD_9985399391223336507104240.json
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DS_tydu7u0h0hhz_0
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VASP, DP-GEN
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DFT-PBE-D3
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Au
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A
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data/MD/4240/MD_9985399391223336507104240.json
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PO_4852325674939172751646403
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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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data/MD/4240/MD_9985399391223336507104240.json
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PO_4863712374576677080289414
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| 2025-04-16T20:24:05
|
DS_tydu7u0h0hhz_0
| 1
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VASP, DP-GEN
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DFT-PBE-D3
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CO_6413832445540173573642028
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Au16
|
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_4866492348824370414878356
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| 2025-04-16T21:38:17
|
DS_tydu7u0h0hhz_0
| 1
|
VASP, DP-GEN
|
DFT-PBE-D3
| -15.043893
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CO_1305211612454710301828196
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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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0
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[
"data.036_set.000_45"
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data/MD/4240/MD_9985399391223336507104240.json
| null | null | null |
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PO_4867675481882280831890482
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| 2025-04-16T17:43:54
|
DS_tydu7u0h0hhz_0
| 1
|
VASP, DP-GEN
|
DFT-PBE-D3
| 26.38115
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430.60616879894854
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| null | null | null | null | null | 1.712992
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CO_3955074201275785710594727
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[
true,
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true
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Au16
|
Au
|
A
|
[
"Au"
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[
1
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[
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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_4867719788330245150977476
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| 2025-04-16T21:43:16
|
DS_tydu7u0h0hhz_0
| 1
|
VASP, DP-GEN
|
DFT-PBE-D3
| -51.510181
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4.5712979770794355,
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| null | null | null | null | null | 5.415792
| 3.246917
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CO_2119147632949542330516033
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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.033_set.000_17"
] | 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_4873030189400401790786874
|
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| 2025-04-16T21:23:51
|
DS_tydu7u0h0hhz_0
| 1
|
VASP, DP-GEN
|
DFT-PBE-D3
| 44.905792
|
[
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[
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829.282043713485
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] | true
| null | null | null | null | null | 1.987076
| 1.06261
| null |
CO_2897681013532637306474940
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Au32
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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
| null | null | null |
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PO_4873016795602053845408425
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| 2025-04-16T15:45:03
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DS_tydu7u0h0hhz_0
| 1
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VASP, DP-GEN
|
DFT-PBE-D3
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71.48655700683594
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CO_1018663131377160903387793
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[
true,
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true
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Au16
|
Au
|
A
|
[
"Au"
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[
1
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[
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79,
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79,
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[
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[
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data/MD/4240/MD_9985399391223336507104240.json
| null | null | null |
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PO_4868720546642711980421443
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| 2025-04-16T16:07:25
|
DS_tydu7u0h0hhz_0
| 1
|
VASP, DP-GEN
|
DFT-PBE-D3
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CO_9170060442904077919396553
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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.013_set.000_1"
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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_4871126787038375116023985
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| 2025-04-16T17:50:00
|
DS_tydu7u0h0hhz_0
| 1
|
VASP, DP-GEN
|
DFT-PBE-D3
| -21.697955
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[
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[
0.12252715881862608,
0.4443192167384953,
0.2249052480427567
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] | true
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CO_2997564580240690057162368
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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.039_set.000_94"
] | null |
data/MD/4240/MD_9985399391223336507104240.json
| null | null | null |
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|
PO_4870520023862222855875323
|
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| 2025-04-16T15:43:19
|
DS_tydu7u0h0hhz_0
| 1
|
VASP, DP-GEN
|
DFT-PBE-D3
| -61.576597
|
[
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0.08686996761005056,
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[
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[
2.595548359271371,
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[
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] | true
| null | null | null | null | null | 0.124363
| 0.073826
| null |
CO_4975827006884330081301276
|
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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_4870344697191008158082807
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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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CO_4823913995389557714655256
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[
true,
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 |
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PO_4869999172982453118360223
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| 2025-04-16T16:10:12
|
DS_tydu7u0h0hhz_0
| 1
|
VASP, DP-GEN
|
DFT-PBE-D3
| -55.594625
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| null | null | null | null | null | 7.915702
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CO_9491859099067694594013507
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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,
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[
"data.016_set.000_12"
] | null |
data/MD/4240/MD_9985399391223336507104240.json
| null | null | null |
{"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"}
|
PO_4890312653135268501699552
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| 2025-04-16T17:17:21
|
DS_tydu7u0h0hhz_0
| 1
|
VASP, DP-GEN
|
DFT-PBE-D3
| -20.803101
|
[
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[
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3.999313912583291
]
] | true
| null | null | null | null | null | 2.910988
| 1.471572
| null |
CO_1138918805431940801194160
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11389188054319408011941601681546025929077566416329391151426735851811697669909594896161866757521591808849809646259413846443909107590627523660396269174393421
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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.038_set.000_48"
] | null |
data/MD/4240/MD_9985399391223336507104240.json
| null | null | null |
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|
PO_4892459302678666195871631
|
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| 2025-04-16T18:44:52
|
DS_tydu7u0h0hhz_0
| 1
|
VASP, DP-GEN
|
DFT-PBE-D3
| -61.715298
|
[
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0.00444712422965938,
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[
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] |
[
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[
1.31471298312024,
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],
[
1.925156174701181,
-0.48521138966868194,
-2.360185035729806
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] | true
| null | null | null | null | null | 0.085038
| 0.039019
| null |
CO_1076878343169653285859704
|
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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_4892799056566180735301129
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| 2025-04-16T21:23:51
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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_3125112180490640576506348
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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_4892129106833586303623307
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| 2025-04-16T17:06:25
|
DS_tydu7u0h0hhz_0
| 1
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VASP, DP-GEN
|
DFT-PBE-D3
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CO_6062664929768756176048612
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[
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.000_set.000_38"
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data/MD/4240/MD_9985399391223336507104240.json
| null | null | null |
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PO_4891298242749655281591223
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| 2025-04-16T18:30:57
|
DS_tydu7u0h0hhz_0
| 1
|
VASP, DP-GEN
|
DFT-PBE-D3
| -24.723883
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[
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] | true
| null | null | null | null | null | 6.730417
| 3.516575
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CO_1300566946647656190566951
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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
| null | null | null |
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PO_4894645604632962390745595
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| 2025-04-16T19:01:02
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DS_tydu7u0h0hhz_0
| 1
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VASP, DP-GEN
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DFT-PBE-D3
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CO_5216723229608001578259306
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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_4894231610314844590540043
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| 2025-04-16T17:11:55
|
DS_tydu7u0h0hhz_0
| 1
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VASP, DP-GEN
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DFT-PBE-D3
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[
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true
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Au32
|
Au
|
A
|
[
"Au"
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[
1
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[
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[
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[
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data/MD/4240/MD_9985399391223336507104240.json
| null | null | null |
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PO_4894697217325497476439786
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| 2025-04-16T21:38:17
|
DS_tydu7u0h0hhz_0
| 1
|
VASP, DP-GEN
|
DFT-PBE-D3
| -48.202998
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CO_1231524624056148299810591
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[
6.139820098876953,
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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.008_set.000_25"
] | 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_4894211419216490459187725
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| 2025-04-16T18:01:59
|
DS_tydu7u0h0hhz_0
| 1
|
VASP, DP-GEN
|
DFT-PBE-D3
| -22.277647
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[
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0.1438247763248003,
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| null | null | null | null | null | 1.599375
| 0.986046
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CO_7452004928931714999539549
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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.039_set.000_93"
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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_4895002045865672445316237
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| 2025-04-17T18:37:27
|
DS_tydu7u0h0hhz_0
| 1
|
VASP, DP-GEN
|
DFT-PBE-D3
| -40.351001
|
[
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36.77475305886597
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| null | null | null | null | null | 3.118622
| 2.228623
| null |
CO_2861918004082164041488804
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[
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[
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[
3.831120014190674,
2.0505900382995605,
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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_8"
] | null |
data/MD/4240/MD_9985399391223336507104240.json
| null | null | null |
{"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"}
|
PO_4896269053809663343934841
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| 2025-04-16T18:41:25
|
DS_tydu7u0h0hhz_0
| 1
|
VASP, DP-GEN
|
DFT-PBE-D3
| -32.635166
|
[
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[
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[
[
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[
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0.3219635784626007,
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]
] | true
| null | null | null | null | null | 1.656113
| 0.916966
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CO_4685834441241459461409678
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[
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18.470975875854492
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[
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1.3817800283432007
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[
3.829349994659424,
1.1119999885559082,
16.75629997253418
]
] |
[
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.026_set.000_85"
] | null |
data/MD/4240/MD_9985399391223336507104240.json
| null | null | null |
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|
PO_4896546194206262934886926
|
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| 2025-04-16T17:44:41
|
DS_tydu7u0h0hhz_0
| 1
|
VASP, DP-GEN
|
DFT-PBE-D3
| -49.52689
|
[
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0.00334819744681029,
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0.0016575212948335724
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[
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[
[
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[
0.8609181896932951,
0.05844734404599327,
-45.29145790583718
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] | true
| null | null | null | null | null | 0.012765
| 0.006693
| null |
CO_2324303396565640491081675
|
2324303396565640491081675804103979354996642062062078564489411068270923552896804282629142609081311614896052621327870800582466997263089810767718002075313631
|
4160496104109773187252789195573012380336080950263891341272962892868550837457887190258387578673993018647930174210333327751940396822821741399630919709473041
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[
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0
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[
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7.440289497375488
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[
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[
5.764750003814697,
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5.581099987030029
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[
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[
3.834929943084717,
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[
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[
3.7477800846099854,
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7.440229892730713
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[
1.9066599607467651,
5.540510177612305,
5.573780059814453
]
] |
[
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_461"
] | null |
data/MD/4240/MD_9985399391223336507104240.json
| null | null | null |
{"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"}
|
PO_4896266590343638855950637
|
4896266590343638855950637898162662053547866337703813947661890596496543479119316066441667548802334913042583004333561761932884987673065875423463180786389127
| 2025-04-16T16:33:14
|
DS_tydu7u0h0hhz_0
| 1
|
VASP, DP-GEN
|
DFT-PBE-D3
| -38.826912
|
[
[
0.9782769999269054,
0.32107376114954295,
0.19578235659101623
],
[
-0.4017827295909399,
-0.7509914119136798,
-0.2190855523616967
],
[
-1.6093332403357599,
-0.19522542451060843,
-1.717667636945603
],
[
0.07035536830779632,
0.010982854495816603,
-0.853236071398454
],
[
0.2976723211377248,
0.23933807650704,
0.17151339065669166
],
[
-0.028467611026798966,
0.203574410196822,
-0.3796349953778164
],
[
2.8016343235450276,
3.2405967413015935,
0.7586325916722092
],
[
-0.686874995843802,
-0.048806252078533605,
0.7983436389377372
],
[
2.0545335398215383,
-0.3776380314724355,
1.6254425626051132
],
[
-2.7755881187029896,
-3.141907757323916,
-0.9287975666223877
],
[
-0.3863850699049142,
0.8845346743969253,
0.16058275817971868
],
[
-0.31404094379598274,
-0.38553151222604864,
0.38812459111870873
]
] |
[
[
-6.607264300495672,
3.3888995260050603,
2.4873865404491147
],
[
3.3888995260050603,
-3.0358540720353684,
1.3519460848270035
],
[
2.4873865404491147,
1.3519460848270035,
-5.445118701622144
]
] | true
| null | null | null | null | null | 4.350419
| 1.662568
| null |
CO_8964021085846579224242119
|
8964021085846579224242119808473058468812473210367726219337841870212729020862036629766871550173776426180065012319533719892278955555422252256775056172642142
|
342812661586476988759526045414696764295085907166409146154205546073001409384130502343652892788570971693408998750664745966228683743399994096991594067678971
|
[
[
4.3003034591674805,
0,
0
],
[
0.04576026648283005,
4.383144378662109,
0
],
[
0.42891091108322144,
-0.3158155381679535,
18.828977584838867
]
] |
[
[
1.3494600057601929,
3.6482999324798584,
2.24606990814209
],
[
4.213260173797607,
3.7800800800323486,
8.805760383605957
],
[
1.6656999588012695,
1.1530499458312988,
4.520959854125977
],
[
1.3524600267410278,
4.028930187225342,
11.25570011138916
],
[
3.4162399768829346,
1.4443600177764893,
10.645099639892578
],
[
1.7604000568389893,
1.2749600410461426,
8.542349815368652
],
[
1.0475000143051147,
1.151110053062439,
0.19257000088691711
],
[
3.898699998855591,
3.444509983062744,
4.161109924316406
],
[
3.6318399906158447,
1.2015700340270996,
6.0563201904296875
],
[
0.47652000188827515,
3.1664299964904785,
18.673999786376953
],
[
1.889299988746643,
3.1783499717712402,
6.6086201667785645
],
[
3.3277499675750732,
1.7912700176239014,
1.9440399408340454
]
] |
[
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_81"
] | null |
data/MD/4240/MD_9985399391223336507104240.json
| null | null | null |
{"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"}
|
PO_4879804799565964692069163
|
4879804799565964692069163096098628202212015990878816201417310958360822443695551904818564987647921703562582022888518650676122875578699777871279938446329884
| 2025-04-16T20:11:54
|
DS_tydu7u0h0hhz_0
| 1
|
VASP, DP-GEN
|
DFT-PBE-D3
| -60.445076
|
[
[
1.021938947803466,
0.06564651639456377,
0.27116724678472065
],
[
-0.08664732135366485,
0.2561282981187267,
0.19449735036946028
],
[
-0.9563462684293087,
-1.456229481145737,
-0.17873601722989907
],
[
-0.34517793144453457,
0.48864545906671697,
0.19843560676348926
],
[
-0.4540546563060948,
0.10751097683594243,
0.9805751889684167
],
[
-0.5680261515811555,
-0.04371320582082519,
0.10573396044818043
],
[
0.07951962063120915,
0.1960546804492939,
-0.20792140154409747
],
[
0.3913495808456807,
1.601262469172012,
0.012727527341487375
],
[
0.018729823862268125,
-0.43845182746853645,
0.1766106653423015
],
[
1.2070080047474598,
0.49116838556069115,
-0.6400948974393327
],
[
0.3657427579110725,
-0.17987811256600428,
-0.48754554864662447
],
[
-0.20970769689622887,
-0.03329657539338954,
-0.3883224594403233
],
[
-0.09791170809524741,
0.04107669490117809,
-0.060723343669066066
],
[
-0.5503339786692006,
-0.7977681543521974,
-0.02035437211714835
],
[
0.12079253524430161,
-0.2676130721278672,
-0.04513635066272263
],
[
0.06312444918056012,
-0.03054407701072455,
0.08908676789705006
]
] |
[
[
-9.201197443223396,
2.595532244037806,
-1.0195488915981703
],
[
2.595532244037806,
-7.060872532827339,
1.51342299424855
],
[
-1.0195488915981703,
1.51342299424855,
-5.5119702243349185
]
] | true
| null | null | null | null | null | 1.751328
| 0.7431
| null |
CO_4172430896827982782887721
|
417243089682798278288772140336497600974841297164546076637891687769625719164708880550029091724260166720438444296303629874100674928766594332946378206083089
|
8795810492474449205053935532507536550143220423961903505078328178264719945601467202157552091916669126930979669127852604432891614591499632388477047131305228
|
[
[
5.994211673736572,
0,
0
],
[
2.852977991104126,
5.10612154006958,
0
],
[
-0.2844841778278351,
-0.014666734263300896,
9.641132354736328
]
] |
[
[
2.183029890060425,
3.4580700397491455,
7.183279991149902
],
[
3.966779947280884,
2.7271900177001953,
9.545909881591797
],
[
4.268750190734863,
0.9228799939155579,
7.299210071563721
],
[
4.622280120849609,
0.7237600088119507,
2.4971799850463867
],
[
1.4048099517822266,
0.6537799835205078,
7.137660026550293
],
[
2.8654398918151855,
4.974490165710449,
4.8049798011779785
],
[
1.431820034980774,
2.4244000911712646,
4.755589962005615
],
[
5.505129814147949,
3.1148500442504883,
7.245910167694092
],
[
5.852240085601807,
3.534990072250366,
2.3289101123809814
],
[
5.650899887084961,
4.9275898933410645,
4.99560022354126
],
[
5.867879867553711,
0.18554000556468964,
0.1052199974656105
],
[
2.96914005279541,
0.1926800012588501,
0.08726999908685684
],
[
1.5682200193405151,
0.910830020904541,
2.439310073852539
],
[
4.517859935760498,
2.501300096511841,
4.684460163116455
],
[
2.9422900676727295,
3.404560089111328,
2.3650999069213867
],
[
7.282919883728027,
2.673919916152954,
0.008019999600946903
]
] |
[
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.009_set.000_18"
] | null |
data/MD/4240/MD_9985399391223336507104240.json
| null | null | null |
{"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"}
|
PO_4880169008180055370494604
|
4880169008180055370494604066229428230287467320385884334147312897573449483011816084084148308084762834369203932772746681268338911550616758106223198987889396
| 2025-04-16T17:47:41
|
DS_tydu7u0h0hhz_0
| 1
|
VASP, DP-GEN
|
DFT-PBE-D3
| -13.070196
|
[
[
0.011540999636054039,
0.5953530073165894,
-3.5044620037078857
],
[
-0.19423900544643402,
0.7233539819717407,
-0.40076500177383423
],
[
0.40052899718284607,
-0.11930900067090988,
0.4015659987926483
],
[
-0.42636600136756897,
-0.2144709974527359,
0.9409729838371277
],
[
-0.12748099863529205,
1.8226269483566284,
6.168745040893555
],
[
0.336014986038208,
-2.8075530529022217,
-3.6060569286346436
]
] |
[
[
41.83524703979492,
1.2525532245635986,
-0.5683215260505676
],
[
1.2525532245635986,
40.962852478027344,
2.0642518997192383
],
[
-0.5683215260505676,
2.0642518997192383,
56.52383804321289
]
] | true
| null | null | null | null | null | 6.433633
| 2.842485
| null |
CO_9910665704773537883581180
|
9910665704773537883581180454652651169007582217961480014557243088635308944940534611212212919370830123197727330443474113141577530820735908049717494733667663
|
4382178483672692437359534666959322819086550817049304816420606207102276420270070645667178614849345114730335646393588833754218163435359741046721088433261737
|
[
[
2.7064967155456543,
0,
0
],
[
1.2902476787567139,
2.3896732330322266,
0
],
[
-0.01122115459293127,
-0.058847613632678986,
12.73019790649414
]
] |
[
[
2.672800064086914,
1.1167500019073486,
8.967379570007324
],
[
2.644929885864258,
2.346640110015869,
2.369729995727539
],
[
2.650059938430786,
0.9232900142669678,
4.5160698890686035
],
[
1.442430019378662,
0.26436999440193176,
6.7038798332214355
],
[
1.2554600238800049,
1.8683500289916992,
0.16672000288963318
],
[
1.2958999872207642,
0.503279983997345,
10.992500305175781
]
] |
[
true,
true,
true
] |
Au6
|
Au
|
A
|
[
"Au"
] |
[
1
] |
[
79,
79,
79,
79,
79,
79
] | 6
| 1
| 0
|
[
0,
0,
0
] |
[
"data.037_set.000_97"
] | 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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