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Cite this dataset
Yin, B., Andric, P., and Curtin, W. A. Al Cu Mg GSFE JMPS2019. ColabFit, 2024. https://doi.org/10.60732/861da1bc
Cite this dataset
Yin, B., Andric, P., and Curtin, W. A. Al Cu Mg GSFE JMPS2019. ColabFit, 2024. https://doi.org/10.60732/861da1bcThis dataset has been curated and formatted for the ColabFit Exchange
This dataset is also available on the ColabFit Exchange:
https://materials.colabfit.org/id/DS_styimm9cal6v_0
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Dataset Name
Al Cu Mg GSFE JMPS2019
Description
Dataset from "Stress-dependence of generalized stacking fault energies":DFT calculations of generalized stacking fault energies (GSFE) for Al, Cu, and Mg.
Dataset authors
Binglun Yin, Predrag Andric, W. A. Curtin
Publication
https://doi.org/10.1016/j.jmps.2018.09.007
Original data link
https://doi.org/10.24435/materialscloud:2019.0089/v1
License
CC-BY-4.0
Number of unique molecular configurations
272
Number of atoms
3264
Elements included
Al, Cu, Mg
Properties included
energy, atomic forces
Usage
ds.parquet: Aggregated dataset information.co/directory: Configuration rows each include a structure, calculated properties, and metadata.cs/directory : Configuration sets are subsets of configurations grouped by some common characteristic. Ifcs/does not exist, no configurations sets have been defined for this dataset.cs_co_map/directory : The mapping of configurations to configuration sets (if defined).
ColabFit Exchange documentation includes descriptions of content and example code for parsing parquet files:
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