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/.

本SQLite数据库存储了论文《ADAQ: 半导体中点缺陷的磁光特性自动工作流》中提及的硅空位构型相关数据。以下为如何在该数据库中查找用于制作ADAQ论文配图与表格的相关数据指引：
* 图6的数据分布于多张数据表中：宿主超胞能量可于HostSuperCellResult表的total_energy列获取；缺陷超胞能量可于GroundStateResults表的total_energy列获取；化学势可于ChemicalPotential表查询；电荷跃迁能级可于ChargeTransitionLevels表获取。
* 图7的数据存储于TransitionResult表：横轴数据为transition_energy列，纵轴数据为transition_intensity的平方值；transition列用于标识该跃迁为束缚-束缚、自由-束缚或束缚-自由类型；step列则表示激发循环的阶段（abs、ex1、ex2、ems）。
* 图8的数据存储于BandData表，该表包含本征值与参与逆比（IPR）的底层数据。
* 表I的数据可从TransitionResult表获取。
* 表II的数据可从HyperFineParameters（超精细参数）表获取。
* 表III的数据可从ZeroFieldSplitting（零场分裂）表获取。
* 表IV的数据可从ScreenResult（筛选结果）表获取。
TransitionResult表同时导出为CSV格式文件。此外，本数据集还提供了通过筛选与全表征工作流生成的VASP输出文件，这些文件由ADAQ与httk工具生成。有关ADAQ的更多信息，请访问：https://httk.org/adaq/。