First-principles and phonon transport calculations for beta-FeSi2 compounds including Raman spectra, thermal conductivity, and anharmonic phonon analysis

This dataset contains data and computational notebooks used to generate the results and figures presented in the manuscript on FeSi₂. It includes processed data files as well as Jupyter notebooks required to reproduce the analysis and visualization workflows.
The dataset provides input and processed data underlying the reported results, Jupyter notebooks used to generate figures in the manuscript and supporting files required to run the notebooks and reproduce the outputs.
The data were generated using the computational methods described in the associated article. All steps of data processing, analysis, and figure generation are documented within the notebooks to ensure transparency and reproducibility.
The dataset is intended to enable full reproduction of the results presented in the manuscript, as well as reuse in related studies. Any assumptions, parameters, and processing steps are explicitly indicated within the provided notebooks.
Additional data can be obtained by request.