Coverage-Dependent Stability of RuxSiy on Ru(0001): A Comparative DFT and XPS Study

This repository contains the library of computational structures generated and used for our study "Coverage-dependent stability of RuxSiy on Ru(0001): a comparative DFT and XPS study" (https://doi.org/10.1039/D4CP04069D). The final processed data is compiled into a single ASE-compatible database file (https://wiki.fysik.dtu.dk/ase/ase/db/db.html), `RuSi-PCCP-Data.db`.