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timestamp[us] | dataset_id
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int32 | software
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list | cauchy_stress
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string | structure_hash
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list | positions
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list | chemical_formula_hill
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list | atomic_numbers
list | nsites
int32 | nelements
int32 | nperiodic_dimensions
int32 | dimension_types
list | names
list | labels
list | property_metadata_path
string | configuration_metadata_path
string | hash
string | configuration_metadata
string | property_metadata
string |
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PO_1002625936408957125284194
|
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| 2025-04-16T16:54:22
|
DS_3pv3hck35iy6_0
| 1
|
VASP
|
DFT-PBE
| -385.754657
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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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DS_3pv3hck35iy6_0
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VASP
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DFT-PBE
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| 2025-04-16T21:37:22
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DS_3pv3hck35iy6_0
| 1
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VASP
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DFT-PBE
| -436.135758
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data/MD/5428/MD_3029330070173112270945428.json
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DS_3pv3hck35iy6_0
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DFT-PBE
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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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DS_3pv3hck35iy6_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_3pv3hck35iy6_0
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VASP
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DFT-PBE
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DS_3pv3hck35iy6_0
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DS_3pv3hck35iy6_0
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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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DS_3pv3hck35iy6_0
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VASP
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DFT-PBE
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DS_3pv3hck35iy6_0
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data/MD/5428/MD_3029330070173112270945428.json
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DS_3pv3hck35iy6_0
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VASP
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DFT-PBE
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DS_3pv3hck35iy6_0
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data/MD/5428/MD_3029330070173112270945428.json
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DS_3pv3hck35iy6_0
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VASP
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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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| 2025-04-17T17:35:57
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DS_3pv3hck35iy6_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_3pv3hck35iy6_0
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DS_3pv3hck35iy6_0
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Cu108
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Cu
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A
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[
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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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