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# Vacancy migration (2.4)
## Run
Two Prefect flow `run_fcc()` and `run_hcp()` are provided in [run.py](run.py). To run the benchmark, execute `python run.py` in terminal or directly call the functions in a notebook.
The reference PBE data [^1] is provided in [Table-A1-fcc.csv](./Table-A1-fcc.csv) and [Table-A2-hcp.csv](./Table-A2-hcp.csv)
[^1]: Angsten, Thomas, et al. "Elemental vacancy diffusion database from high-throughput first-principles calculations for fcc and hcp structures." New Journal of Physics 16.1 (2014): 015018.
## Analysis
Run `python analysis.py` to analyze the results and generate the plots. |