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Name pure_magnesium_DFT_PRM2020
Extended ID pure_magnesium_DFT_PRM2020_YinStrickerCurtin__DS_48yn17885mdi_0
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

Cite as: Yin, B., Stricker, M., and Curtin, W. A. "pure magnesium DFT PRM2020." ColabFit, 2024.
For other citation formats, see the DataCite Fabrica page for this dataset.
Elements Mg (100.0%)
Number of Data Objects 405
Number of Configurations 405
Number of Atoms 10,730
Configuration Sets by Name pure_magnesium_DFT_PRM2020_bulk — Bulk Mg configurations from pure_magnesium_DFT_PRM2020 dataset
pure_magnesium_DFT_PRM2020_GSFE_and_stable_SF — Generalized stacking fault energies and stable stacking fault Mg configurations from pure_magnesium_DFT_PRM2020 dataset
pure_magnesium_DFT_PRM2020_decohesion_relaxed — Decohesion and relaxed surfaces of Mg from pure_magnesium_DFT_PRM2020 dataset
pure_magnesium_DFT_PRM2020_dimer — Mg dimer configurations from pure_magnesium_DFT_PRM2020 dataset
pure_magnesium_DFT_PRM2020_corner_rod — Corner and rod Mg configurations from pure_magnesium_DFT_PRM2020 dataset
pure_magnesium_DFT_PRM2020_vacancy — Mg configurations with varying number of atoms from pure_magnesium_DFT_PRM2020 dataset
Configuration Sets by ID CS_ndq5bgq54ld1_0
Data Objects
ColabFit ID DS_48yn17885mdi_0
Files colabfitspec.json

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