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_3666744785783044202194345
|
3666744785783044202194345851766322277407037831957102727119675938404954547879732953080780115631159831504143339244834203353851297312588137795627330820582096
| 2025-04-16T16:32:07
|
DS_392q5d027yja_0
| 1
|
CP2K
|
DFT-PBE+D3
| -2,619.418965
|
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| 2025-04-16T15:09:28
|
DS_392q5d027yja_0
| 1
|
CP2K
|
DFT-PBE+D3
| -2,055.975244
|
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C74Cr190
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C37Cr95
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A95B37
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[
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data/MD/9834/MD_1404919777827893392269834.json
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DS_392q5d027yja_0
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CP2K
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DFT-PBE+D3
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PO_4320111610701022439332800
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4320111610701022439332800030921386971731673188188154841182005798684777802136013499186435694440961216237566128910149442116923608967489595064015396780455259
| 2025-04-16T18:08:07
|
DS_392q5d027yja_0
| 1
|
CP2K
|
DFT-PBE+D3
| -2,464.003368
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PO_4907477947603082377564045
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DS_392q5d027yja_0
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CP2K
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"C_G_M_-_M_L_P_-_C_r_-_C_Training_Dataset_deposition__default_755"
] | 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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