theoreticalCleavedSubstrates.zip -------------------------------- Each directory represents one material sytem with the following file: POSCAR: Initially cleaved surface CONTCAR: Partially optimized atomic positions KPOINTS: k-point density used INCAR: VASP settings used potcar.txt: Name of the pseudopotentials used POSCAR_bulk: Bulk precursor the substrate was cleaved from plane.txt: The plane along which the substrate was cut (conventional cell) mpid.txt: The Materials Project ID associated with the system The file "cleavage_data.csv" is a comma separated variable file containing the thermodynamic data for the 4,614 systems for which the calculations either converged or reach our maximum number of iterations. experimentalSubstrates.zip -------------------------- Each structure is organized as a POSCAR file. The naming convention is as follows: POSCAR_[chemical formula]_[conventional coordinates facet]