Ritz, Ethan TBirol, TuranGu, YanhongMusfeldt, Janice L2023-06-272023-06-272023-06-27https://hdl.handle.net/11299/254842The "phonon_calc" directory contains bash and Python 3 scripts for generating density functional theory input files for use with the Vienna Ab Initio Simulation Package (VASP). The "plotting" directory contains MATLAB scripts for plotting the figures in the related publication. The "TdepRaman_ScVSn" directory contains experimental Raman spectroscopy data used in the related publication.We use density functional theory (DFT) to calculate the phonon frequencies and the distortions associated with them in the compound ScV6Sn6 in the P6/mmm and R-3m space groups, then compute the overlap between the Raman-active phonons in each structure. This data includes scripts to generate the DFT submission files, the results of those simulations, as well as MATLAB scripts to plot the results. We also include experimental Raman spectroscopy data at temperatures from 5.5 K to 300 K.Attribution-NonCommercial 3.0 United Stateshttp://creativecommons.org/licenses/by-nc/3.0/us/DFTPhononScV6Sn6charge density waveRamanSpectroscopyDatasethttps://doi.org/10.13020/bchr-e775