Dataset from J. Am. Chem. Soc. paper: Off-Stoichiometric Restructuring and Sliding Dynamics of Hexagonal Boron Nitride Edges in Conditions of Oxidative Dehydrogenation of Propane

<p>Dataset of the article &quot;Off-Stoichiometric Restructuring and Sliding Dynamics of Hexagonal Boron Nitride Edges in Conditions of Oxidative Dehydrogenation of Propane&quot; accepted in J. Am. Chem. Soc.</p> <p>- armchair.db: The ASE database&nbsp;of all unique surface states from the grand canonical genetic algorithm (GCGA) searches of the restructured armchair edge of h-BN.</p> <p>- zigzag.db: The ASE database&nbsp;of all unique surface states from the GCGA&nbsp;searches of the restructured zigzag edge of h-BN.</p> <p>Other key info such as DFT-calculated energies and magnetic moments are included in the metadata of each entry in the ASE databases.</p> <p>GCGA searches are performed using the workflow in the GOCIA package (https://github.com/zishengz/gocia)</p>