Structural Evolution during Reversible Halogen Intercalation into WTe2: Commensurate–Incommensurate WTe2I and Multistage WTe2Brx (x = 0.5, 1.0 and 1.25) – supporting data

These are supplementary computational data to the linked preprint, which is included as a PDF. The data include input and output files of density functional theory (DFT) calculations of the electronic band strcture of commensurately modulated WTe2I and the electronic and phononic band structures of WTe2Br0.5. File extensions: .abi - Input file for the Abinit DFT software package. .xml - Pseudopotential file, used as additional input for DFT calculations. .nc - NetCDF file containing the electronic band structure. .m - MATLAB script for plotting of the electronic band structure, phonon band structure, and the respective density of states. DOS - Text files containing density of states data. .ddb.out - Abinit derivative database file containing the results of the DFT phonon calculations. .json - JSON file containing phonon energies and eigenvectors. .abi, .xml, .m, DOS, ddb.out, and .json files can be viewed in a standard text editor. Data within the .nc files can be extracted using NetCDF (v. 4, www.unidata.ucar.edu/software/netcdf). The DFT calculations can be replicated using the .abi and .xml files and the Abinit software package (v. 10, www.abinit.org). The plots in the manuscript can be replicated using the included data and MATLAB scripts (v. 2025b, www.mathworks.com/products/matlab.html). The phonon modes can be visualized by uploading the .json file to phononwebsite (henriquemiranda.github.io/phononwebsite/phonon.html).