How to use these files: Directory all_structures includes all the structures optimized by PBE. Directory all_structures/HPs and all_structures/VODPs include all the compouds containing I. Analogues containing Br and Cl can be easily obtained through simple modification. Directory all_structures/BDHPs include structures of CsTlCl3, CsTlF3 and CsAuCl3. Directory DFT+U_example and DFT+U+V_example include an example about how to calculate the band gap of alpha_CsSnI3 using DFT+U(+V) method.