colabfit/pure_magnesium_DFT_PRM2020

<details><summary>Cite this dataset </summary>Yin, B., Stricker, M., and Curtin, W. A. pure magnesium DFT PRM2020. ColabFit, 2024. https://doi.org/10.60732/28f038f2</details>

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https://materials.colabfit.org/id/DS48yn17885mdi0

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Dataset Name

pure magnesium DFT PRM2020

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.

Dataset authors

Binglun Yin, Markus Stricker, W. A. Curtin

Publication

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

Original data link

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

License

CC-BY-4.0

Number of unique molecular configurations

405

Number of atoms

10730

Elements included

Mg

Properties included

energy, atomic forces <br> <hr>

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. If cs/ 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). <br>

ColabFit Exchange documentation includes descriptions of content and example code for parsing parquet files:

• —Parquet parsing: example code
• —Dataset info schema
• —Configuration schema
• —Configuration set schema
• —Configuration set to configuration mapping schema