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_1005373654445322108395263
|
10053736544453221083952633050452446593424527765085517359235117457702615332649267359309779281992487531021202778308482442821123824890451465677835304584728209
| 2025-04-16T20:42:26
|
DS_qgi1kbtdzwmm_0
| 1
|
VASP
|
DFT-PBE
| -919.696106
|
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10057727406229509210295966573151302401108420981015584356914542622172748806479251794585549766474674346934950567056690351791112107145302291073435033941699595
| 2025-04-16T18:54:19
|
DS_qgi1kbtdzwmm_0
| 1
|
VASP
|
DFT-PBE
| -928.223511
|
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| null | null | null | null | null | 8.990051
| 3.597721
| null |
CO_1319897684362117786817572
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10047801173122370684726492716702710217189522437491901553294265795654658765417723101020577224547648402351351304556031574737617329717580315789015185772613575
| 2025-04-16T16:04:01
|
DS_qgi1kbtdzwmm_0
| 1
|
VASP
|
DFT-PBE
| -937.252136
|
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| null | null | null | null | null | 6.130654
| 2.648322
| null |
CO_5428585605143520466830928
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10036477835628972983136483303891227236673306627890578223261153373464498160242519728786738131149755098660588188823008595283821078461442304257494830705375262
| 2025-04-16T17:06:11
|
DS_qgi1kbtdzwmm_0
| 1
|
VASP
|
DFT-PBE
| -931.564331
|
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| null | null | null | null | null | 9.500461
| 3.560988
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PO_1006122289940143433532545
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| 2025-04-16T21:38:17
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DS_qgi1kbtdzwmm_0
| 1
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VASP
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DFT-PBE
| -923.126221
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data/MD/6415/MD_6206330277285791203846415.json
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DS_qgi1kbtdzwmm_0
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VASP
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DFT-PBE
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