Intercalation of alkali metal into WTe2, the crystal structure of A0.5WTe2 and observation of a metal-to-semiconductor transition – supplementary data

These are supplementary computational data to the linked publication, 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 WTe2A0.5 (A = K, Rb, Cs). 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. .cif - CIFs containing DFT-relaxed structures. .abi, .xml, .cif and .m files can be viewed in a standard text editor. Data within the .nc file 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 electronic band structure can be visualized using the included MATLAB script (v. 2024b, www.mathworks.com/products/matlab.html).