DFT Calculation Data on the Clusters of Vacancies in Gallium Nitride grown by MOCVD

This dataset contains the results of DFT calculations conducted to confirm the stability of vacancy clusters in GaN grown by MOCVD, as discussed in the article "Clusters of Vacancies in Gallium Nitride grown by MOCVD." The calculations were performed to evaluate the relative energy of various configurations of vacancy clusters in the wurtzite GaN lattice.The data include configurations for both single and paired vacancies of Ga and N atoms. Specifically, the following configurations were analyzed:Independent Ga and N vacancies: The geometric structure and energy of isolated Ga and N vacancies in GaN.VGa-VN clusters: Configurations consisting of nearest-neighbor Ga and N vacancies (denoted as the "v" and "h"configurations).2VGa-2VN clusters: Configurations of nearest-neighbor vacancies forming large cluster (denoted as the "Config-1", "Config-2", "Config-3", and "Config-4")The data include:Geometric structures of the systems in standard formats (e.g., structure.xsf files).Calculated energies for the analyzed configurations.