Dataset

pure_magnesium_DFT_PRM2020

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Name :

pure_magnesium_DFT_PRM2020

Extended ID :

pure_magnesium_DFT_PRM2020__Yin-Stricker-Curtin__DS_48yn17885mdi_0

ColabFit ID :

DS_48yn17885mdi_0

Files :

colabfitspec.json

Description :

This dataset provides DFT (as implemented in VASP) calculations for pure magnesium. Configuration sets include bulk, generalized stacking fault energies, stable stacking fault, decohesion, relaxed surfaces, dimer, corner and rod, and vacancy configurations of Mg.

Authors :

Binglun Yin, Markus Stricker, W. A. Curtin

DOI :

10.60732/28f038f2 https://commons.datacite.org/doi.org/10.60732/28f038f2 https://doi.datacite.org/dois/10.60732%2F28f038f2 https://doi.org/10.60732/28f038f2 Cite as: Yin, B., Stricker, M., and Curtin, W. A. "pure magnesium DFT PRM2020." ColabFit, 2024. https://doi.org/10.60732/28f038f2.
For other citation formats, see the DataCite Fabrica page for this dataset.

Num. Configurations :

405

Num. Atoms :

10,730

Downloads :

Calculated Property Types :

atomic_forces cauchy_stress energy

Elements :

Mg (100.0%)

Methods :

DFT-PBE

Software :

VASP

Publication Link :

https://doi.org/10.1103/PhysRevMaterials.4.103602

Data Source Link :

https://doi.org/10.24435/materialscloud:8f-1s

Configuration Sets by Name :

Configuration Sets by ID :

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