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_2444747131846781408313337
|
2444747131846781408313337079368373793486182419833056054931097988064991128032955648614718430845253347649396632498113948356574673523768359055655083297978101
| 2025-04-16T16:31:50
|
DS_392q5d027yja_0
| 1
|
CP2K
|
DFT-PBE+D3
| -2,177.356802
|
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data/MD/9834/MD_1404919777827893392269834.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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PO_9113606967241068332141713
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| 2025-04-16T20:22:27
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DS_392q5d027yja_0
| 1
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CP2K
|
DFT-PBE+D3
| -2,456.227468
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| 2025-04-16T21:29:37
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DS_392q5d027yja_0
| 1
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CP2K
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DFT-PBE+D3
| -2,310.512162
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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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PO_9425290886599960637779172
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| 2025-04-16T20:26:39
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DS_392q5d027yja_0
| 1
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CP2K
|
DFT-PBE+D3
| -2,497.338464
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DFT-PBE+D3
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[
true,
true,
true
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C39Cr190
|
C39Cr190
|
A190B39
|
[
"C",
"Cr"
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[
0.1703056768558952,
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[
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[
"C_G_M_-_M_L_P_-_C_r_-_C_Training_Dataset_deposition__default_353"
] | 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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