If you want to shift the whole lattice system into any direction or want to put the complex molecule into the defined crystal box without distorting the system ( defined in terms of lattice parameters a,b,c) for any Density Functional theory (DFT) calculation or want to make slab by providing defined vacuum then this will be very useful. This pr…

This repo, Includes a case study which presents a comprehensive computational investigation into the orientation dependent electromechanical behavior of a single crystal barium titanate (BaTiO3), which is an ferroelectric and piezoelectric material. More details can be found on the README page.