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_4907225869963986284087937
|
4907225869963986284087937312552435779099214253798709058122410292998457313549712218135515582682573798684304464105179408515971301936035867517572384026772297
| 2025-04-16T18:05:23
|
DS_k85kj1kiekip_0
| 1
|
CP2K
|
NVT
| -68,464.070313
|
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Al96O144
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Al2O3
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A3B2
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[
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[
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data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
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|
PO_4907334010456646435232996
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| 2025-04-16T18:52:56
|
DS_k85kj1kiekip_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -18,011.376953
|
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data/MD/5202/MD_1086845055867124744315202.json
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DS_k85kj1kiekip_0
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data/MD/5202/MD_1086845055867124744315202.json
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DS_k85kj1kiekip_0
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Quantum ESPRESSO
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DFT-PBE
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data/MD/5202/MD_1086845055867124744315202.json
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| 2025-04-17T18:26:41
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DS_k85kj1kiekip_0
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Quantum ESPRESSO
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DFT-PBE
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Co36Cr36Fe36Mn36Ni36
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CoCrFeMnNi
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[
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| 2025-04-16T21:12:08
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DS_k85kj1kiekip_0
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Quantum ESPRESSO
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DFT-PBE
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PO_4911935866362074663356487
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| 2025-04-16T16:07:34
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DS_k85kj1kiekip_0
| 1
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CP2K
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NVT
| -37.515217
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data/MD/5202/MD_1086845055867124744315202.json
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PO_4911957311513338345181354
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DS_k85kj1kiekip_0
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Quantum ESPRESSO
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DFT-PBE
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data/MD/5202/MD_1086845055867124744315202.json
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DS_k85kj1kiekip_0
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data/MD/5202/MD_1086845055867124744315202.json
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| 2025-04-16T18:16:20
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DS_k85kj1kiekip_0
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Quantum ESPRESSO
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DFT-PBE
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data/MD/5202/MD_1086845055867124744315202.json
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DS_k85kj1kiekip_0
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Quantum ESPRESSO
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data/MD/5202/MD_1086845055867124744315202.json
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DS_k85kj1kiekip_0
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Quantum ESPRESSO
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data/MD/5202/MD_1086845055867124744315202.json
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DS_k85kj1kiekip_0
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Quantum ESPRESSO
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data/MD/5202/MD_1086845055867124744315202.json
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PO_4910918567563838025864794
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DS_k85kj1kiekip_0
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Quantum ESPRESSO
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DFT-PBE
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data/MD/5202/MD_1086845055867124744315202.json
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Cu256
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Cu
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A
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[
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[
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| 1
| 0
|
[
0,
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[
"Cu__set.009_37"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
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