Data for "Theory of the charge response of the boron-vacancy spin in monolayer hexagonal boron nitride"

This dataset contains the raw data and output files behind the article “Theory of the charge response of the boron-vacancy spin in monolayer hexagonal boron nitride.” Each calculation has its own folder under calculations, with its VASP inputs, structures and output files, and calculations_index.csv lists them all. We removed the licensed potential text and the atomic-mass lines from each OUTCAR. The rest of each file is as VASP wrote it, apart from a one-line note marking the cut. The tables, figures, electronic and analysis folders hold the data behind the paper’s tables and figures. The prediction_records folder holds the predictions we archived before computing the corresponding tensors. We can’t redistribute the PAW datasets or our VASP patches, so the software folder lists their names and checksums instead. SHA256SUMS.txt gives a checksum for every file.