2026-10-13T20:34:04Z https://www.scidb.cn/oai

10.11922/sciencedb.00204 2020-10-16T15:54:52Z

2020-10-16 Photocatalytic database based on single-element doped TiO2 doi:10.11922/sciencedb.00204 en The dataset consists of 8 subsets in total. 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. TiO2-doped; Photocatalytic materials; Data set; High-throughput calculation; First principles calculation Wang zongguo Guo lingju Wan Meng Li Kai Liu Zhiwei Guo Jialong PUBLIC https://creativecommons.org/licenses/by/4.0/ dataset http://www.doi.org/10.11922/csdata.2020.0093.zh Science Data Bank