Data for "Ab initio quantum-mechanical predictions of semiconducting photocathode materials"
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Input and output files of the calculations presented in the publication "Ab initio quantum-mechanical predictions of semiconducting photocathode materials". The zip-archives contain the data relevant for subsections 3.1 Electronic structure, 3.2 Optical Spectroscopy and 3.3. Core-level Spectroscopy. The aiida-archives (suffix ".aiida") contain the calculation and provenance details for the high-throughput workflow described in subsection 3.4 High-throughput material screening.
创建时间：
2021-08-24
