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|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
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data/MD/5428/MD_3029330070173112270945428.json
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{"input": {"energy-convergence": {"value": 1e-05, "units": "eV"}, "forces-convergence": {"value": 0.02, "units": "eV/Ang"}, "k-point-mesh": "4x4x4", "kinetic-energy-cutoff": {"value": 520, "units": "eV"}}, "hash": "3029330070173112270945428248346756104262166913948615023730061846371048907385446860933213732224086768570944475097288834560418435999319412793966686182956189", "id": "MD_3029330070173112270945428"}
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PO_1010777117736971607622656
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| 2025-04-16T17:42:15
|
DS_xmgn3ofqzon9_0
| 1
|
VASP
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DFT-PBE
| -442.583334
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data/MD/5428/MD_3029330070173112270945428.json
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DS_xmgn3ofqzon9_0
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VASP
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DFT-PBE
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DS_xmgn3ofqzon9_0
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DS_xmgn3ofqzon9_0
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DS_xmgn3ofqzon9_0
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DS_xmgn3ofqzon9_0
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VASP
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DFT-PBE
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data/MD/5428/MD_3029330070173112270945428.json
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DS_xmgn3ofqzon9_0
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VASP
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DFT-PBE
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DS_xmgn3ofqzon9_0
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| 2025-04-16T18:40:27
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DS_xmgn3ofqzon9_0
| 1
|
VASP
|
DFT-PBE
| -426.346939
|
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| null | null | null | null | null | 2.297062
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DS_xmgn3ofqzon9_0
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data/MD/5428/MD_3029330070173112270945428.json
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| 2025-04-16T18:33:21
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DS_xmgn3ofqzon9_0
| 1
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VASP
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DFT-PBE
| -384.027884
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DS_xmgn3ofqzon9_0
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VASP
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data/MD/5428/MD_3029330070173112270945428.json
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DS_xmgn3ofqzon9_0
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VASP
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DFT-PBE
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[
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true
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Cu108
|
Cu
|
A
|
[
"Cu"
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[
1
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| 1
| 3
|
[
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] |
[
"test_Cu_3x3x3_cell_mode_4_strain_-0.0200"
] | null |
data/MD/5428/MD_3029330070173112270945428.json
| null | null | null |
{"input": {"energy-convergence": {"value": 1e-05, "units": "eV"}, "forces-convergence": {"value": 0.02, "units": "eV/Ang"}, "k-point-mesh": "4x4x4", "kinetic-energy-cutoff": {"value": 520, "units": "eV"}}, "hash": "3029330070173112270945428248346756104262166913948615023730061846371048907385446860933213732224086768570944475097288834560418435999319412793966686182956189", "id": "MD_3029330070173112270945428"}
|
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