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_1001022855387970420670912
|
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| 2025-04-16T17:07:20
|
DS_sany2behzwv8_0
| 1
|
VASP
|
DFT-LDA
| -1,960.051906
|
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data/MD/1910/MD_7904458674912361588371910.json
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DS_sany2behzwv8_0
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VASP
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DS_sany2behzwv8_0
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data/MD/5809/MD_1053314208362790683835809.json
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[
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data/MD/5202/MD_1086845055867124744315202.json
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data/MD/9672/MD_3096035736227726011599672.json
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PO_1003192020306848602424871
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DS_sany2behzwv8_0
| 1
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VASP
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DFT-LDA
| -1,783.099212
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DS_sany2behzwv8_0
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data/MD/3575/MD_3819955082572636153393575.json
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DS_sany2behzwv8_0
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VASP
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DFT-LDA
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"216atom_amorphous_batch3_478"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/9621/MD_1063364100681693641229621.json
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PO_1006434347150945055074592
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| 2025-04-16T18:47:53
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DS_sany2behzwv8_0
| 1
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VASP
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DFT-LDA
| -1,771.055216
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"216atom_amorphous_batch4_1207"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/1910/MD_7904458674912361588371910.json
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PO_1008894548485236587156810
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| 2025-04-16T17:26:47
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DS_sany2behzwv8_0
| 1
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VASP
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DFT-LDA
| -1,741.219119
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"216atom_amorphous_batch6_1183"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/1910/MD_7904458674912361588371910.json
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PO_1006792856658664070131325
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DS_sany2behzwv8_0
| 1
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VASP
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DFT-LDA
| -1,801.362429
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data/MD/9672/MD_3096035736227726011599672.json
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DS_sany2behzwv8_0
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VASP
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DFT-LDA
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DS_sany2behzwv8_0
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DS_sany2behzwv8_0
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DS_sany2behzwv8_0
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DFT-LDA
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DS_sany2behzwv8_0
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DS_sany2behzwv8_0
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DS_sany2behzwv8_0
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[
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data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/1014/MD_4550071819349569154641014.json
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