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
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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_1009130899784754990268857
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| 2025-04-16T18:22:11
|
DS_yg0yzoiwoux8_0
| 1
|
CASTEP
|
DFT-PW91
| -550.4256
|
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PO_4982503362134125166033037
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4982503362134125166033037193036694596062373954994206284654755387246147393048647568938774028502269252435498862293998234025642180411580480508916941249127626
| 2025-04-16T16:55:31
|
DS_yg0yzoiwoux8_0
| 1
|
VASP
|
DFT-PBE
| -946.215
|
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data/MD/5202/MD_1086845055867124744315202.json
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DS_yg0yzoiwoux8_0
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VASP
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DFT-PBE
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DS_yg0yzoiwoux8_0
| 1
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Quantum ESPRESSO
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DFT-PBE
| -266.8356
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CO_3731045545765456856109652
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true,
true
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Si60
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Si
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A
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[
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[
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data/MD/5202/MD_1086845055867124744315202.json
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PO_4435644834888520376196531
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| 2025-04-16T21:23:51
|
DS_yg0yzoiwoux8_0
| 1
|
VASP
|
DFT-PBE
| -936.7325
|
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DS_yg0yzoiwoux8_0
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VASP
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DFT-PBE
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Pb125Te125
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PbTe
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AB
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[
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"Te"
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[
0.5,
0.5
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DS_yg0yzoiwoux8_0
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data/MD/5202/MD_1086845055867124744315202.json
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DS_yg0yzoiwoux8_0
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Quantum ESPRESSO
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DFT-PBE
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CO_8280610982171628427669414
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data/MD/5202/MD_1086845055867124744315202.json
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