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float64 | atomic_forces
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int32 | nelements
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string | configuration_metadata_path
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string | configuration_metadata
string | property_metadata
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|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
PO_1074272756614386964822107
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| 2025-04-16T16:57:33
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DS_u40eq96ge40x_0
| 1
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VASP 5.4.4
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DFT-PBE
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| 2025-04-17T17:56:16
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DS_u40eq96ge40x_0
| 1
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VASP 5.4.4
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DFT-PBE
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DS_u40eq96ge40x_0
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VASP 5.4.4
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DS_u40eq96ge40x_0
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VASP 5.4.4
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DFT-PBE
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DS_u40eq96ge40x_0
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DS_u40eq96ge40x_0
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| 2025-04-16T21:28:46
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DS_u40eq96ge40x_0
| 1
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VASP 5.4.4
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DFT-PBE
| -952.380162
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| 2025-04-16T16:31:50
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DS_u40eq96ge40x_0
| 1
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VASP 5.4.4
|
DFT-PBE
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DS_u40eq96ge40x_0
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DS_u40eq96ge40x_0
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DS_u40eq96ge40x_0
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{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
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PO_5136071618327161212270057
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| 2025-04-16T21:27:46
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DS_u40eq96ge40x_0
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VASP 5.4.4
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DFT-PBE
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data/MD/4383/MD_6529784043051835752574383.json
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