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
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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_5090314459661891612647880
|
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| 2025-04-16T16:34:13
|
DS_vgy50b4qz4p7_0
| 1
|
CP2K
|
DFT-PBE+D3
| -879.823222
|
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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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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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{"config_type": "deposition", "hash": "5085563091843178930982360100539406021215696347708504656720957170424303591863714685556596531403026063781709596599516565635016083334750335589969203795829992", "id": "MD_5085563091843178930982360"}
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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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PO_1082669922437127655087074
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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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DS_vgy50b4qz4p7_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/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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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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PO_5382045293288564487669373
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| 2025-04-16T18:13:42
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DS_vgy50b4qz4p7_0
| 1
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CP2K
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DFT-PBE+D3
| -621.558806
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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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{"config_type": "deposition", "hash": "5085563091843178930982360100539406021215696347708504656720957170424303591863714685556596531403026063781709596599516565635016083334750335589969203795829992", "id": "MD_5085563091843178930982360"}
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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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| 2025-04-16T20:34:36
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DS_vgy50b4qz4p7_0
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CP2K
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DFT-PBE+D3
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"C_G_M_-_M_L_P_-_C_u_-_C_-_O_Training_Dataset_deposition__deposition_1073"
] | null |
data/MD/3341/MD_4178802015180711158523341.json
|
data/MD/2360/MD_5085563091843178930982360.json
| null |
{"config_type": "deposition", "hash": "5085563091843178930982360100539406021215696347708504656720957170424303591863714685556596531403026063781709596599516565635016083334750335589969203795829992", "id": "MD_5085563091843178930982360"}
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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"}
|
PO_1098934021717408747984228
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| 2025-04-16T18:45:21
|
DS_vgy50b4qz4p7_0
| 1
|
CP2K
|
DFT-PBE+D3
| -1,395.575524
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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/2360/MD_5085563091843178930982360.json
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{"config_type": "deposition", "hash": "5085563091843178930982360100539406021215696347708504656720957170424303591863714685556596531403026063781709596599516565635016083334750335589969203795829992", "id": "MD_5085563091843178930982360"}
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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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DS_vgy50b4qz4p7_0
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CP2K
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[
8.8751821,
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] |
[
true,
true,
true
] |
C6Cu144
|
CCu24
|
A24B
|
[
"C",
"Cu"
] |
[
0.04,
0.96
] |
[
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6,
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] | 150
| 2
| 3
|
[
1,
1,
1
] |
[
"Carbon_Cluster_Testing_Set_41",
"C_G_M_-_M_L_P_-_C_u_-_C_Training_Dataset_deposition__deposition_167",
"C_G_M_-_M_L_P_-_C_u_-_C_-_O_Training_Dataset_deposition__deposition_167"
] | 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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