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_1001442705558903630431732
|
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| 2025-04-16T16:45:11
|
DS_vgy50b4qz4p7_0
| 1
|
CP2K
|
DFT-PBE+D3
| -451.301811
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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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{"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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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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DS_vgy50b4qz4p7_0
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CP2K
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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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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/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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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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DS_vgy50b4qz4p7_0
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CP2K
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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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] | null |
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/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_4779534530408845925946757
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| 2025-04-16T18:44:52
|
DS_vgy50b4qz4p7_0
| 1
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CP2K
|
DFT-PBE+D3
| -1,400.47488
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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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PO_5049013844595919477690611
|
5049013844595919477690611546695838881690858566631942245351786311085384264496340172012031872181580597355598795245073419675331207481906715666095554469575128
| 2025-04-16T16:41:55
|
DS_vgy50b4qz4p7_0
| 1
|
CP2K
|
DFT-PBE+D3
| -963.549192
|
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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_5042156324391363780691062
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| 2025-04-16T15:14:05
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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_1173"
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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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[
7.65989,
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] |
[
true,
true,
true
] |
C23Cu144
|
C23Cu144
|
A144B23
|
[
"C",
"Cu"
] |
[
0.1377245508982036,
0.8622754491017964
] |
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| 2
| 3
|
[
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1,
1
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[
"C_G_M_-_M_L_P_-_C_u_-_C_Training_Dataset_deposition__deposition_576",
"C_G_M_-_M_L_P_-_C_u_-_C_-_O_Training_Dataset_deposition__deposition_576"
] | 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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