Data for article: "ADAQ: Automatic workflows for magneto-optical properties of point defects in semiconductors"

The SQLite database containing data for the silicon vacancy configurations presented in the paper "ADAQ: Automatic workflows for magneto-optical properties of point defects in semiconductors". Here is a guide to where to find the data in the SQLite database used to make the figures and tables resented in the ADAQ paper:*Data for Figure 6 is found under multiple tables. The host supercell energy is found in table HostSuperCellResult, column total_energy. The defect supercell energy is found in table GroundStateResults under column total_energy. The chemical potentials are found in table ChemicalPotential. The charge transition levels are found in table ChargeTransitionLevels.*Data for Figure 7 is found under table TransitionResult. The x-axis data is the column transition_energy, and the y-axis data is the column transition_intensity squared. Column transition shows if it is bound-to-bound, free-to-bound, or bound-to-free. Column step shows which part of the excitation cycle (abs,ex1,ex2,ems).*Data for Figure 8 is found under table BandData with the underlying table for eigenvalues and IPR.*Data for Table I is found under TransitionResult.*Data for Table II is found under HyperFineParameters.*Data for Table III is found under ZeroFieldSplitting.*Data for Table IV is found under ScreenResult. The TransitionResult table is also saved as a CSV file. The generated VASP output files from both the screening and full characterization workflow are also presented. This output is generated by ADAQ and httk. For more info about ADAQ: https://httk.org/adaq/.