Dataset: Spin–strain coupling of the neutral CN–CN-3 carbon-dimer triplet in monolayer hBN

First-principles dataset supporting "Spin–strain coupling of a neutral carbon-dimer triplet in monolayer hBN" (B. Smith and D. Hashemi, submitted to Physical Chemistry Chemical Physics, 2026). The dataset contains the complete VASP results for the dipolar zero-field splitting (ZFS) of the neutral same-sublattice carbon dimer CN–CN-3 (5.04 Å third-neighbor configuration) in monolayer hexagonal boron nitride under biaxial and uniaxial (armchair, zigzag) in-plane strain from −2% to +2%, with extended compression points to −4%. Calculations use PBE-D3(BJ) and HSE06 with the spin–spin ZFS implementation of VASP 6.6.0; per-job code versions and binary builds are recorded. Contents: relaxed geometries for every strain point (VASP POSCAR format, 24 structures); representative INCAR and KPOINTS inputs with PAW potential identification by title and SHA-256; machine-readable tables of all ZFS tensors and derived D and E parameters backing ESI Tables S2–S12, including strain ladders, k-mesh checks (Γ versus 2×2×1, on the biaxial, armchair and zigzag axes), the finite-size series (5×5 through 8×8 supercells), vacuum-thickness and electronic-branch checks, spin-state ordering diagnostics, and cross-version reproducibility pairs; the complete per-job run log covering all 92 accepted production jobs; and an accepted-run manifest (accepted_runs.csv) mapping every accepted job to the ESI tables it feeds, together with its code version, binary build, and completion date. The raw_jobs directory provides full inputs (INCAR, KPOINTS, POSCAR, CONTCAR) and complete OUTCAR outputs for all accepted production runs, plus the two superseded VASP 6.6.1 finite-size statics retained for provenance under clearly marked directory names.