Data for "Ab initio quantum-mechanical predictions of semiconducting photocathode materials"

Input and output files of the calculations presented in the publication <em>"Ab initio quantum-mechanical predictions of semiconducting photocathode materials"</em>. The zip-archives contain the data relevant for subsections <em>3.1 Electronic structure</em>, <em>3.2 Optical Spectroscopy</em> and <em>3.3. Core-level Spectroscopy. </em>The aiida-archives (suffix <em>".aiida"</em>) contain the calculation and provenance details for the high-throughput workflow described in subsection <em>3.4 High-throughput material screening</em>.<br>