Structural Modifications of M5O4I11 (M = Nb, Ta) Cluster Networks from Heterogeneous Solid-State Reactions - 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 Ta5O4I11 in the monoclinic (folder "monoclinic") and orthorhombic (folder "orthorhombic) phases. 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. .xsf - XCrySDen structure file containing the electron localization function (ELF). .m - MATLAB script for plotting of the electronic band structure. .abi, .xml, .xsf and .m 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 electronic band structure can be visualized using the included MATLAB scripts (v. 2024b, www.mathworks.com/products/matlab.html). The electronic localization function can be visualized by opening the .xsf files in VESTA (v. 3, jp-minerals.org/vesta/en/).