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".<br>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.<br>The TransitionResult table is also saved as a CSV file.<br>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/.