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_4115666240967243908233937
|
4115666240967243908233937953043423588846236921127947576715604144612439612817725451259410634870332048253334220678503997086928741160131966126866226480458783
| 2025-04-16T18:23:00
|
DS_r3hav37ufnmb_0
| 1
|
CASTEP
|
PBEsol
| -364,707.997227
|
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data/MD/9806/MD_2127439833971556448789806.json
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data/MD/9443/MD_1070846973207295871889443.json
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data/MD/9806/MD_2127439833971556448789806.json
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data/MD/3528/MD_1833062707632126152463528.json
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{"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_2127439833971556448789806"}
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PO_4120688875565220347112941
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DS_r3hav37ufnmb_0
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CASTEP
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PBEsol
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data/MD/9806/MD_2127439833971556448789806.json
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data/MD/5102/MD_1200346115868161972425102.json
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data/MD/9806/MD_2127439833971556448789806.json
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data/MD/7162/MD_4849465936302868063207162.json
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data/MD/9806/MD_2127439833971556448789806.json
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data/MD/2589/MD_3671207608404505370682589.json
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{"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_2127439833971556448789806"}
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PO_4179504030500603561791230
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DS_r3hav37ufnmb_0
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CASTEP
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PBEsol
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data/MD/9806/MD_2127439833971556448789806.json
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data/MD/9806/MD_2127439833971556448789806.json
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data/MD/9689/MD_4258300117514373197389689.json
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DS_r3hav37ufnmb_0
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CASTEP
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] | null |
data/MD/9806/MD_2127439833971556448789806.json
|
data/MD/6762/MD_9624115815842736299756762.json
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{"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_2127439833971556448789806"}
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PO_4308349201188218133126096
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DS_r3hav37ufnmb_0
| 1
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CASTEP
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PBEsol
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data/MD/0512/MD_6833017999298962675160512.json
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DS_r3hav37ufnmb_0
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CASTEP
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data/MD/9806/MD_2127439833971556448789806.json
|
data/MD/8542/MD_1323579154356957427938542.json
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{"config-type": "cryst", "masses": [72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6], "sub-config": "spc_hex", "hash": "13235791543569574279385427345369658452407681141389265953886517022488712993886195517946376035610230732619538486345132643668941183458936963654831828295697861", "id": "MD_1323579154356957427938542"}
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{"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_2127439833971556448789806"}
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PO_4362031351738620523607404
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DS_r3hav37ufnmb_0
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CASTEP
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PBEsol
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data/MD/9806/MD_2127439833971556448789806.json
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