Photocatalytic database based on single-element doped TiO2

It comprises doping crystal structure data, input and output data of geometry optimization, static calculation, band structure, density of states, magnetic property, and dielectric function calculation, and some extraction data. The subsets are recorded as Data1_Structure.zip with a data volume of 90 KB, Data2_Optimization.zip with a data volume of 523 MB, Data3_Static.zip with a data volume of 3.68 GB, Data4_Band.zip with a data volume of 10.5 GB, Data5_DOS.zip with a data volume of 4.45 GB, Data6_Magnetic.zip with a data volume of 1.03GB, Data7_Dielectric.zip with a data volume of 74.6 MB, and Data5_Extraction.zip with a data volume of 131 MB.