Fingerprinting a carbon-dimer spin defect in isotope-engineered boron nitride — reproducibility archive (VASP hyperfine and EFG dataset)

Complete first-principles dataset for the manuscript "Fingerprinting a carbon-dimer spin defect in isotope-engineered boron nitride" (Beloreshki, Smith, Kim & Hashemi): the site-resolved hyperfine and nuclear-quadrupole fingerprint of the neutral CN–CN–3 carbon-dimer triplet in monolayer hBN, computed with VASP 6.5.1 (PAW; PBE and HSE06). Contents: parsed per-site hyperfine and EFG tensor tables (CSV) for all supercells, functionals and the matched-protocol C_N monomer; first-order stick spectra for the four B/N isotopologues; spin-density arrays; relaxed geometries; the five main-text figures (PNG/PDF); analysis and consistency-check scripts; complete VASP inputs and raw outputs with PAW SHA-256 provenance; SHA-256 manifest.