Data for "Inverse catalysts: Tuning the composition and structure of oxide clusters through the metal support"

Dataset containing all optimized inverse catalyst structures (ZnO and InO on Cu(111), Pd(111), and Au(111)) created for the paper "Inverse catalysts: Tuning the composition and structure of oxide clusters through the metal support".

The data is provided in the ASE trajectory (.traj) file format. Every .traj file contains all local minima for a single combination of nanocluster metal, surface metal, number of nanocluster metal atoms, and number of nanocluster oxygen atoms, sorted by potential energy.