property_id
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list | chemical_formula_hill
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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_6781142806187526989411623
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| 2025-04-16T17:32:29
|
DS_lfyd4jv627cr_0
| 1
|
VASP
|
DFT-PBE
| -620.631317
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| 2025-04-16T21:37:17
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DS_lfyd4jv627cr_0
| 1
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VASP
|
DFT-PBE
| -622.433293
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| 2025-04-16T16:45:47
|
DS_lfyd4jv627cr_0
| 1
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VASP
|
DFT-PBE
| -619.904261
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| 2025-04-16T15:42:59
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DS_lfyd4jv627cr_0
| 1
|
VASP
|
DFT-PBE
| -622.667379
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Ni
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A
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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_7350863885667279201725590
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| 2025-04-17T17:35:57
|
DS_lfyd4jv627cr_0
| 1
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VASP
|
DFT-PBE
| -621.735385
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data/MD/5428/MD_3029330070173112270945428.json
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data/MD/5428/MD_3029330070173112270945428.json
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[
8.430676145732,
7.007321503659,
7.016075508036
]
] |
[
true,
true,
true
] |
Ni108
|
Ni
|
A
|
[
"Ni"
] |
[
1
] |
[
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28,
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28,
28,
28,
28,
28,
28,
28
] | 108
| 1
| 3
|
[
1,
1,
1
] |
[
"train_Ni_3x3x3_cell_mode_4_strain_-0.0500"
] | 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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