Dataset

Mg_edmonds_2022

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Name :

Mg_edmonds_2022

Extended ID :

Mg_edmonds_2022__Poul__DS_caktb6z8yiy7_0

ColabFit ID :

DS_caktb6z8yiy7_0

Files :

colabfitspec.json

Description :

16748 configurations of magnesium with gathered energy, stress and forces at the DFT level of theory.

Authors :

Marvin Poul

DOI :

10.60732/4b13be86 https://commons.datacite.org/doi.org/10.60732/4b13be86 https://doi.datacite.org/dois/10.60732%2F4b13be86 https://doi.org/10.60732/4b13be86 Cite as: Poul, M. "Mg edmonds 2022." ColabFit, 2023. https://doi.org/10.60732/4b13be86.
For other citation formats, see the DataCite Fabrica page for this dataset.

Num. Configurations :

16,746

Num. Atoms :

78,239

Downloads :

Calculated Property Types :

atomic_forces cauchy_stress energy

Elements :

Mg (100.0%)

Methods :

DFT-PBE

Software :

VASP 5.4.4

Publication Link :

https://doi.org/10.1103/PhysRevB.107.104103

Data Source Link :

https://doi.org/10.17617/3.A3MB7Z

Configuration Sets by Name :

Configuration Sets by ID :

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