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_1963602979098344272026299
|
1963602979098344272026299646584447507184675880991455083296615572858101977164612370058250530135290776317462529863228916091724953458691586822496824219405965
| 2025-04-16T18:59:47
|
DS_392q5d027yja_0
| 1
|
CP2K
|
DFT-PBE+D3
| -2,364.253673
|
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PO_8665339624002757564936942
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DS_392q5d027yja_0
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CP2K
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PO_8966410436191480947251282
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DS_392q5d027yja_0
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CP2K
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DFT-PBE+D3
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[
true,
true,
true
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C38Cr190
|
CCr5
|
A5B
|
[
"C",
"Cr"
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[
0.16666666666666666,
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| 2
| 3
|
[
1,
1,
1
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[
"C_G_M_-_M_L_P_-_C_r_-_C_Training_Dataset_deposition__default_325"
] | null |
data/MD/3341/MD_4178802015180711158523341.json
|
data/MD/9834/MD_1404919777827893392269834.json
| null |
{"config_type": "default", "hash": "1404919777827893392269834943670411845301261407866846710153021606405314199411070807160658984221877463606755954368807568728599557946099287677348404211930695", "id": "MD_1404919777827893392269834"}
|
{"input": {"cutoff-energy": {"value": 300, "units": "Ry"}, "relative-cutoff-energy": {"value": 60, "units": "Ry"}, "scheme": "QUICKSTEP"}, "hash": "4178802015180711158523341789665647106270915003175636797223149523631617352424712633254110378226507537845096425680076758458702686284378534857806338422045244", "id": "MD_4178802015180711158523341"}
|
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