Data and code for "Hyperfine spectroscopy and nuclear spin control of dark defects in diamond"

This record contains the data, analysis code, and density functional theory (DFT) calculations supporting the article “Hyperfine spectroscopy and nuclear spin control of dark defects in diamond” by A. Ungar, H. Tang, A. Stasiuk, B. Xing, B. Li, J. Li, A. Cooper, and P. Cappellaro. Contents: - figure_data.zip: data, fits (CSV) and plots (PDF) for every data panel of Figs. 1–3 and Supplementary Figs. 1–6, named according to the figure numbering of the paper.- raw_data.zip: the raw NV photon-count measurements for each figure panel, with a list of the files used by each notebook.- analysis_notebooks.zip: the Jupyter notebooks that average, fit and plot the raw data for each figure panel.- dft_calculations.zip: VASP input files, relaxed structures, outputs and calculated hyperfine tensors for the hydrogen- and nitrogen-related defect structures and benchmarks, and the charge-state energies of NV and WAR9.- code.zip: the exact diagonalization and global fits of the measured transition frequencies used to determine the signed hyperfine tensors, and the scripts used to build, run and analyze the DFT calculations.- Supplementary_Data_1.csv: Supplementary Data 1 of the article, the calculated ¹H hyperfine tensors, energies and comparison with X1 for all 95 distinct hydrogen-related structures; the columns are described in Supplementary_Data_1_columns.txt. The included README describes the file formats and how to reproduce the figures from the raw data. VASP and its PAW potential files are licensed and are not included. This version adds the extended DFT search for the hydrogen-related defect X1: every symmetry-distinct configuration of a single hydrogen atom with zero to two vacancies near it, the analysis of all spin-1/2 states of the dangling-bond electrons, HSE06 relaxations of four structures, and the NVH⁻ benchmark. dft_calculations.zip and code.zip are extended, and Supplementary_Data_1.csv is new. The files of the previous version (10.5281/zenodo.23548970) in these two archives are unchanged, except the archive READMEs and hyperfine_summary.csv. This version also adds HSE06 hyperfine calculations for the bond-centered H⁰ and the two self-interstitial–hydrogen complexes, and the EIGENVAL file of the charge-state calculations, which the previous version omitted. figure_data.zip, raw_data.zip and analysis_notebooks.zip are unchanged.