Raw DFT calculation data for: Placement-driven reversal of preferred spin alignment in monolayer hBN vacancy pairs

This dataset contains the raw first-principles calculations supporting the article “Placement-driven reversal of preferred spin alignment in monolayer hBN vacancy pairs” by Daniel Hashemi. The archive brings together the VASP 6.6.1 input files, including INCAR, KPOINTS, and POSCAR, along with the main output files, such as OUTCAR, OSZICAR, and CONTCAR, for 241 calculations used in the study. It also includes results from 90 LOBSTER 5.1.1 bond-analysis calculations, with the corresponding lobsterin, lobsterout, and ICOHPLIST.lobster files, as well as Wannier90 3.1.0 files used for the exploratory localized-orbital analysis. The folder structure is organized so that individual calculations and parameter choices can be followed directly, for example Table1/(1,1)_10x10/P, HSE06/(3,0)_10x10_25pct/AP, and Angular/(1,1)_8x8/lambda20/theta090. The main calculations examine pairs of boron vacancies in monolayer hexagonal boron nitride at a total charge of q = -2. The archive includes PBE and HSE06 calculations, numerical convergence and robustness checks, constrained noncollinear calculations, controlled local structural distortions, and several electronic-structure analyses used to understand the placement-dependent spin behavior reported in the paper. Because VASP PAW potential files are licensed, POTCAR files are not included. Large wavefunction and charge-density files are also omitted because of their size. For the small number of deformation calculations without an OSZICAR file, the corresponding OUTCAR contains the same self-consistent total-energy information. This dataset is intended to make the computational record behind the manuscript as transparent and traceable as possible and complements the manuscript, Supplementary Information, and Source Data associated with the article.