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_1043432621569180975527481
|
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| 2025-04-16T16:50:24
|
DS_vgy50b4qz4p7_0
| 1
|
CP2K
|
DFT-PBE+D3
| -455.487892
|
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| 2025-04-16T21:29:37
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DS_vgy50b4qz4p7_0
| 1
|
CP2K
|
DFT-PBE+D3
| -507.141184
|
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data/MD/3341/MD_4178802015180711158523341.json
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data/MD/2360/MD_5085563091843178930982360.json
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data/MD/3341/MD_4178802015180711158523341.json
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| 2025-04-16T17:17:21
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DS_vgy50b4qz4p7_0
| 1
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CP2K
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DFT-PBE+D3
| -447.592033
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data/MD/3341/MD_4178802015180711158523341.json
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data/MD/2360/MD_5085563091843178930982360.json
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DS_vgy50b4qz4p7_0
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DS_vgy50b4qz4p7_0
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CP2K
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C56Cu288
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C7Cu36
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A36B7
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[
"C",
"Cu"
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0.16279069767441862,
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data/MD/3341/MD_4178802015180711158523341.json
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data/MD/2360/MD_5085563091843178930982360.json
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PO_1113230708351101360553078
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| 2025-04-16T15:45:08
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DS_vgy50b4qz4p7_0
| 1
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CP2K
|
DFT-PBE+D3
| -507.230391
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data/MD/3341/MD_4178802015180711158523341.json
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data/MD/2360/MD_5085563091843178930982360.json
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{"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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data/MD/3341/MD_4178802015180711158523341.json
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data/MD/3341/MD_4178802015180711158523341.json
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data/MD/2360/MD_5085563091843178930982360.json
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data/MD/3341/MD_4178802015180711158523341.json
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data/MD/3341/MD_4178802015180711158523341.json
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data/MD/2360/MD_5085563091843178930982360.json
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{"config_type": "deposition", "hash": "5085563091843178930982360100539406021215696347708504656720957170424303591863714685556596531403026063781709596599516565635016083334750335589969203795829992", "id": "MD_5085563091843178930982360"}
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data/MD/3341/MD_4178802015180711158523341.json
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data/MD/2360/MD_5085563091843178930982360.json
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data/MD/3341/MD_4178802015180711158523341.json
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data/MD/2360/MD_5085563091843178930982360.json
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data/MD/3341/MD_4178802015180711158523341.json
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data/MD/2360/MD_5085563091843178930982360.json
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DS_vgy50b4qz4p7_0
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data/MD/3341/MD_4178802015180711158523341.json
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data/MD/3341/MD_4178802015180711158523341.json
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data/MD/2360/MD_5085563091843178930982360.json
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DS_vgy50b4qz4p7_0
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data/MD/3341/MD_4178802015180711158523341.json
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data/MD/2360/MD_5085563091843178930982360.json
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] | 184
| 2
| 3
|
[
1,
1,
1
] |
[
"C_G_M_-_M_L_P_-_C_u_-_C_Training_Dataset_deposition__deposition_764",
"C_G_M_-_M_L_P_-_C_u_-_C_-_O_Training_Dataset_deposition__deposition_764"
] | null |
data/MD/3341/MD_4178802015180711158523341.json
|
data/MD/2360/MD_5085563091843178930982360.json
| null |
{"config_type": "deposition", "hash": "5085563091843178930982360100539406021215696347708504656720957170424303591863714685556596531403026063781709596599516565635016083334750335589969203795829992", "id": "MD_5085563091843178930982360"}
|
{"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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