Research data supporting "Analysis of the cation disorder in CaAlSiN3 inorganic phosphor host crystal for solid-state lighting applications"

Abstract

Dataset containing raw data (Cluster Expansion, Monte Carlo simulations, and VASP output files) and Python code (jupyter notebooks) used for the analysis of the results discussed in the report. “Files” folder contains data related to representative structures. “relaxed structures” and “data” folders contain POSCARs and energies, respectively, for the CE training set structures.”MC_7_4_50” contains data containers from Monte Carlo simulations