Data for "Hyperfine and quadrupole fingerprint of the neutral CN–CN–3 carbon-dimer triplet in monolayer hexagonal boron nitride"

This repository contains the data supporting the manuscript "Hyperfine and quadrupole fingerprint of the neutral CN–CN–3 carbon-dimer triplet in monolayer hexagonal boron nitride." The archive contains the complete non-proprietary VASP input files, parsed hyperfine tensors, electric-field-gradient tensors, isotope-rescaling tables, convergence datasets, figure-generation scripts, workflow provenance, and supporting analysis required to reproduce the results presented in the manuscript. VASP is licensed commercial software and is therefore not redistributed. POTCAR files are not included. Instead, PAW dataset provenance and SHA-256 hashes are provided.