property_id
string | property_hash
string | last_modified
timestamp[us] | dataset_id
string | multiplicity
int32 | software
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string | energy
float64 | atomic_forces
list | cauchy_stress
list | cauchy_stress_volume_normalized
bool | electronic_band_gap
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string | formation_energy
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float64 | atomization_energy
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float64 | mean_force_norm
float64 | energy_above_hull
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string | structure_hash
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list | chemical_formula_hill
string | chemical_formula_reduced
string | chemical_formula_anonymous
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list | elements_ratios
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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
PO_4937579094482970076713560
|
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| 2025-04-16T18:04:50
|
DS_o73heom14iew_0
| 1
|
CP2K
|
DFT-revPBE0+D3
| -1,103.3212
|
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| 2025-04-16T15:44:09
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DS_o73heom14iew_0
| 1
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CP2K
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DFT-revPBE0+D3
| -1,102.87571
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| 2025-04-16T18:13:40
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DS_o73heom14iew_0
| 1
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CP2K
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DFT-revPBE0+D3
| -1,101.45406
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PO_4470988555988315420389403
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DS_o73heom14iew_0
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CP2K
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DFT-revPBE0+D3
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DS_o73heom14iew_0
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CP2K
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DFT-revPBE0+D3
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| 3
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[
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[
"dataset_1593"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
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