Zero Indirect Band Gap and Flat Bands in a Niobium Oxyiodide Cluster Material – supplementary data

These are supplementary computational data to the linked preprint. The data include input and output files of density functional theory (DFT) calculations of the electronic strcture of Nb11O6I24 and Nb6O3I15. File extensions: .abi - Input file for Abinit. .in - Input file for Quantum Espresso. .xml - Pseudopotential file, used as additional input for DFT calculations. .win - Input file for Wannier90. .out - Output file for Quantum Espresso. .wout, .dat - Output file for Wannier90. .nc - NetCDF file containing the electronic band structure of Nb11O6I24. .cif - CIF containing the DFT-relaxed crystallographic structure. .xsf - XCrySDen structure file containing the maximally localized Wannier functions of the six bands closest to the Fermi energy in Nb11O6I24 (numbered in order of increasing energy). .m - MATLAB script for plotting of the electronic band structure. .abi, .in, .xml, .in, .win, .out, .wout, .dat, .cif, .xsf, 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 files and the Abinit software package (v. 10, www.abinit.org), and using the .in files and the Quantum Espresso software package (v. 7, www.quantum-espresso.org). The calculation of the maximally localized Wannier functions can be replicated from the output of the DFT calculations, the .pw2wan.in and .win files, and Wannier90 (v. 3, wannier.org). The Wannier functions can be visualized by opening the .xsf files in VESTA (v. 3, jp-minerals.org/vesta/en/). The electronic band structure of Nb11O6I24 can be visualized using the included MATLAB script (v. 2025b, www.mathworks.com/products/matlab.html).