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:

High-Throughput Characterization of Transition Metal Dichalcogenide Alloys: Thermodynamic Stability and Electronic Band Alignment

by C. Linderälv, J. M. Rahm, and P. Erhart, Chemistry of Materials 34, 9364 (2022) (https://doi.org/10.1021/acs.chemmater.2c01176)

The databases directory contains ASE databases (https://wiki.fysik.dtu.dk/ase/ase/db/db.html) 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 (https://icet.materialsmodeling.org/) .

The ces directory contains CE models in icet format.

The example-*.py scripts provide very simple demonstrations for how the databases and CE models can be accessed.