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int32 | dimension_types
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list | labels
list | property_metadata_path
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string | configuration_metadata
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string |
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PO_1224328449100630181689308
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| 2025-04-16T18:45:21
|
DS_3pv3hck35iy6_0
| 1
|
VASP
|
DFT-PBE
| -426.012823
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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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| 2025-04-16T19:57:46
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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
| 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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PO_6995865493994884896155314
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| 2025-04-16T21:13:40
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DS_3pv3hck35iy6_0
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VASP
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DFT-PBE
| -390.104824
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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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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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| 2025-04-16T21:37:17
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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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VASP
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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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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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data/MD/5428/MD_3029330070173112270945428.json
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DS_3pv3hck35iy6_0
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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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data/MD/5428/MD_3029330070173112270945428.json
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DS_3pv3hck35iy6_0
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VASP
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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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PO_8075069222272326035653899
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| 2025-04-16T21:51:00
|
DS_3pv3hck35iy6_0
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VASP
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DFT-PBE
| -437.818953
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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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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_1831864290570235557514947
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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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{"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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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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DS_3pv3hck35iy6_0
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VASP
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DS_3pv3hck35iy6_0
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VASP
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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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