Geometry optimization was performed for each structure in the CoRE 2014 and 2019 2 database (version 1.1.0). The computation is carried out using GFN-xTB in Amsterdam Modelling Suite (AMS) by Software for Chemistry and Materials (SCM). Two separate geometry optimizations were undertaken on each structure, the first optimization only allows the atomic position to move, while the second optimization relaxed both the lattice and atomic positions.