Data and code for "High-throughput characterization of transition metal dichalcogenide alloys: Thermodynamic stability and electronic band alignment"

This record contains data that support the following publication: <em>High-Throughput Characterization of Transition Metal Dichalcogenide Alloys: Thermodynamic Stability and Electronic Band Alignment</em><br> by C. Linderälv, J. M. Rahm, and P. Erhart, Chemistry of Materials <strong>34</strong>, 9364 (2022) The <em>databases</em> directory contains ASE databases in sqlite format with the results of density functional theory (DFT) calculations, which were used for constructing cluster expansion (CE) models using the icet package. The <em>ces</em> directory contains CE models in icet format. The <em>example-*.py</em> scripts provide very simple demonstrations for how the databases and CE models can be accessed.