Dataset

pure_magnesium_DFT_PRM2020


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Species content of dataset


Name :
pure_magnesium_DFT_PRM2020
Authors :
Binglun Yin, Markus Stricker, W. A. Curtin
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.
DOI :
https://doi.org/10.60732/28f038f2 https://commons.datacite.org/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.
ColabFit ID :
DS_48yn17885mdi_0
Extended ID :
pure_magnesium_DFT_PRM2020__Yin-Stricker-Curtin__DS_48yn17885mdi_0
Date Added :
2024-02-06
License :
CC-BY-4.0
Downloads :
32
Num. Configurations :
405
Num. Atoms :
10,730
Calculated Property Types :
atomic_forces 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
Spec File :
colabfitspec.json
Configuration Sets by Name :
Configuration Sets by ID :
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