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
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Each structure is organized as a POSCAR file. The naming convention is as follows:

POSCAR_[chemical formula]_[conventional coordinates facet]