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_1070651037377788607664122
|
10706510373777886076641223888488867794374260630909980848869359723694399116864768490680080512936827066449216962762742450248282939180671291452706431498835814
| 2025-04-16T18:08:56
|
DS_dhtzh0y2108p_0
| 1
|
VASP 5.4.4
|
DFT-PBEsol
| -1,227.468872
|
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PO_1029364825902671420997995
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10293648259026714209979955618144169936731791051943634131048312825891580860850564056871189617834763431642962470369365172443871771466999358002156422712822571
| 2025-04-16T16:45:25
|
DS_dhtzh0y2108p_0
| 1
|
VASP 5.4.4
|
DFT-PBEsol
| -1,223.707031
|
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GeLi10P2S12
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A12B10C2D
|
[
"Ge",
"Li",
"P",
"S"
] |
[
0.04,
0.4,
0.08,
0.48
] |
[
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
32,
32,
15,
15,
15,
15,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 50
| 4
| 0
|
[
0,
0,
0
] |
[
"data.000_set.000_287"
] | null |
data/MD/4240/MD_9985399391223336507104240.json
| null | null | null |
{"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"}
|
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