property_id
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string | last_modified
timestamp[us] | dataset_id
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int32 | software
string | method
string | energy
float64 | atomic_forces
list | cauchy_stress
list | cauchy_stress_volume_normalized
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string | formation_energy
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float64 | atomization_energy
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float64 | mean_force_norm
float64 | energy_above_hull
float64 | configuration_id
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string | structure_hash
string | cell
list | positions
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list | chemical_formula_hill
string | chemical_formula_reduced
string | chemical_formula_anonymous
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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_1003004499727890058160320
|
10030044997278900581603202636787663787981782828885247821735024602132409801614538448558958878023144783269593859581500537787666880038345993323650580919433359
| 2025-04-16T16:08:11
|
DS_5h3810yhu4wj_0
| 1
|
VASP
|
DFT-PBE
| -1,175.34818
|
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PO_1063291739583003984893060
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| 2025-04-16T17:12:12
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DS_5h3810yhu4wj_0
| 1
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VASP
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DFT-PBE
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DS_5h3810yhu4wj_0
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VASP
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DS_5h3810yhu4wj_0
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PO_6250354517126319626318125
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| 2025-04-16T17:39:39
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DS_5h3810yhu4wj_0
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VASP
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DFT-PBE
| -1,273.114351
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| 2025-04-16T21:57:13
|
DS_5h3810yhu4wj_0
| 1
|
VASP
|
DFT-PBE
| -726.159072
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data/MD/5649/MD_1141061105186004029115649.json
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| 2025-04-16T18:41:17
|
DS_5h3810yhu4wj_0
| 1
|
VASP
|
DFT-PBE
| -1,220.446233
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