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 :
20
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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