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string | structure_hash
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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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
PO_4468648475388243537017170
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| 2025-04-16T22:04:30
|
DS_lfyd4jv627cr_0
| 1
|
VASP
|
DFT-PBE
| -560.151174
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DS_lfyd4jv627cr_0
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VASP
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DFT-PBE
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DS_lfyd4jv627cr_0
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VASP
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DFT-PBE
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|
10684467563070008623891098084106617340932607201477543858782682018714257857458903145364615924771452085617949042253345731552728779987521176495248159788228995
| 2025-04-16T21:09:01
|
DS_lfyd4jv627cr_0
| 1
|
VASP
|
DFT-PBE
| -605.167546
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Ni108
|
Ni
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A
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| 1
| 3
|
[
1,
1,
1
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[
"train_Ni_3x3x3_cell_mode_5_strain_0.0800"
] | 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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PO_1219061748034262925512610
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| 2025-04-16T19:05:56
|
DS_lfyd4jv627cr_0
| 1
|
VASP
|
DFT-PBE
| -66.854254
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| null | null | null | null | null | 0.01431
| 0.009324
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CO_1254956939798656052743565
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Ni12
|
Ni
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A
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| 1
| 3
|
[
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1
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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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