Data and input/output files for "F-Interstitial Passivation Preserves Host-Like Optoelectronic Properties in ²²⁹Th:YLF Nuclear-Clock Platforms"

This archive includes Quantum ESPRESSO input/output files used for the DFT study of charge-compensation and optoelectronic properties in ²²⁹Th-doped LiYF₄ (Th:YLF). All configurations (YLF, Th@Y, Li vacancies, and F-interstitial) are included in the archive. Raw DOS/PDOS/ε(ω) data, post-processed PDOS and optical spectra used to build the figures, Bader charge analysis tables, and VESTA geometries (.cif). The data correspond to the manuscript “F-Interstitial Passivation Preserves Host-Like Optoelectronic Properties in ²²⁹Th:YLF Nuclear-Clock Platforms,” prepared for submission to Physical Review Materials.