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_4395789119775394635413465
|
439578911977539463541346599868322733690357918199751482961824038181333532926975047941499028443864703598353902332360089908440732271187211298202601191216329
| 2025-04-16T16:23:10
|
DS_dhtzh0y2108p_0
| 1
|
VASP 5.4.4
|
DFT-PBEsol
| -1,229.629517
|
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PO_4417403396582127727156001
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4417403396582127727156001978346834925647737869576488092157362307530036178920566542437887367160551086280131283377867033325669561140947921340406255704371150
| 2025-04-16T18:33:21
|
DS_dhtzh0y2108p_0
| 1
|
VASP 5.4.4
|
DFT-PBEsol
| -1,224.476196
|
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PO_4830799177664098253112065
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4830799177664098253112065011405819454351495857127695178895681279853620491911544235843198400880695612554107517039785454988664667288108238783282283626520865
| 2025-04-16T17:29:43
|
DS_dhtzh0y2108p_0
| 1
|
VASP 5.4.4
|
DFT-PBEsol
| -1,226.143066
|
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data/MD/4240/MD_9985399391223336507104240.json
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{"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"}
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