property_id
string | property_hash
string | last_modified
timestamp[us] | dataset_id
string | multiplicity
int32 | software
string | method
string | energy
float64 | atomic_forces
list | cauchy_stress
list | cauchy_stress_volume_normalized
bool | electronic_band_gap
float64 | electronic_band_gap_type
string | formation_energy
float64 | adsorption_energy
float64 | atomization_energy
float64 | max_force_norm
float64 | mean_force_norm
float64 | energy_above_hull
float64 | configuration_id
string | configuration_hash
string | structure_hash
string | cell
list | positions
list | pbc
list | chemical_formula_hill
string | chemical_formula_reduced
string | chemical_formula_anonymous
string | elements
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_1000954353361449757343769
|
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| 2025-04-16T21:27:22
|
DS_k059wtxqsksu_0
| 1
|
VASP
|
DFT-PBE
| -734.198288
|
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| 2025-04-16T17:31:22
|
DS_k059wtxqsksu_0
| 1
|
VASP
|
DFT-PBE
| -736.183269
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{"input": {"EDIFFG": {"value": 0.01, "unit": "eV/A"}, "ENCUT": {"value": 600, "unit": "eV"}, "KPOINTS": "3x3x3", "kpoints-scheme": "gamma-centered"}, "hash": "9684273501371961168594701658873078804830355239506162968736149328747315478969067672224662649906457857472737591125290215910014553908380881816420111183855748", "id": "MD_9684273501371961168594701"}
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PO_1006288211628173900639223
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| 2025-04-17T18:48:22
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DS_k059wtxqsksu_0
| 1
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VASP
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DFT-PBE
| -736.401076
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PO_1007624831626007405642289
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| 2025-04-16T15:14:06
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DS_k059wtxqsksu_0
| 1
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VASP
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DFT-PBE
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| 2025-04-16T16:47:36
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DS_k059wtxqsksu_0
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VASP
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DFT-PBE
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data/MD/4701/MD_9684273501371961168594701.json
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{"input": {"EDIFFG": {"value": 0.01, "unit": "eV/A"}, "ENCUT": {"value": 600, "unit": "eV"}, "KPOINTS": "3x3x3", "kpoints-scheme": "gamma-centered"}, "hash": "9684273501371961168594701658873078804830355239506162968736149328747315478969067672224662649906457857472737591125290215910014553908380881816420111183855748", "id": "MD_9684273501371961168594701"}
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