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_3712263578104753715319672
|
371226357810475371531967208422630822198861570638735552710824891995815737862176932992931338658502186638947390984754512854652645469195716989870425401810030
| 2025-04-16T17:10:53
|
DS_xho213jy5pf9_0
| 1
|
CP2K
|
DFT-PBE+D3
| -1,057.400534
|
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PO_3348159973294496946709593
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3348159973294496946709593422152704218019079684799455771972780817814364891919295643213668489690270335703009806213187043474424063598709017903167604955431208
| 2025-04-16T19:49:39
|
DS_xho213jy5pf9_0
| 1
|
CP2K
|
DFT-PBE+D3
| -842.706022
|
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PO_3375293570220079937190921
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DS_xho213jy5pf9_0
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CP2K
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DFT-PBE+D3
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data/MD/3341/MD_4178802015180711158523341.json
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data/MD/9834/MD_1404919777827893392269834.json
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PO_4059073738016537370176522
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DS_xho213jy5pf9_0
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CP2K
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DFT-PBE+D3
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| 2025-04-16T20:42:26
|
DS_xho213jy5pf9_0
| 1
|
CP2K
|
DFT-PBE+D3
| -834.668337
|
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PO_4188114649436831286583248
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DS_xho213jy5pf9_0
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CP2K
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DFT-PBE+D3
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CP2K
|
DFT-PBE+D3
| -909.363901
|
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[
true,
true,
true
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C31Cu192O6
|
C31Cu192O6
|
A192B31C6
|
[
"C",
"Cu",
"O"
] |
[
0.13537117903930132,
0.8384279475982532,
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| 3
| 3
|
[
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1,
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[
"C_G_M_-_M_L_P_-_C_u_-_C_-_O_Training_Dataset_Cu-C-O__default_964"
] | 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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