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_4877609726883710633179906
|
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| 2025-04-16T17:07:04
|
DS_e08dhew7z0r6_0
| 1
|
ORCA 4.2.1
|
DFT-M06-2X
| -122,764.808865
|
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"chig_aimd_test_50804",
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] | null |
data/MD/0801/MD_9436855571093698995590801.json
| null | null | null |
{"basis-set": "6-31G*", "hash": "9436855571093698995590801379497766820894303485636277187386990105620045765354417437700198739780875030510837747395743910271166224324612855568560640424154293", "id": "MD_9436855571093698995590801"}
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PO_4875161463167246591965191
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| 2025-04-16T17:21:01
|
DS_e08dhew7z0r6_0
| 1
|
ORCA 4.2.1
|
DFT-M06-2X
| -122,762.295719
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| 2025-04-16T19:49:36
|
DS_e08dhew7z0r6_0
| 1
|
ORCA 4.2.1
|
DFT-M06-2X
| -122,763.462933
|
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data/MD/0801/MD_9436855571093698995590801.json
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PO_4878093032042333543590015
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487809303204233354359001559480006308563593970475809801297001758716932679945181966069405688663102207068056988654206872938135324704441031443377320076578344
| 2025-04-16T18:41:35
|
DS_e08dhew7z0r6_0
| 1
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ORCA 4.2.1
|
DFT-M06-2X
| -122,767.532971
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| 2025-04-16T20:58:52
|
DS_e08dhew7z0r6_0
| 1
|
ORCA 4.2.1
|
DFT-M06-2X
| -122,764.9705
|
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