Script to generate (disordered) Ruddlesden-Popper structure with any n-value. Multiple n-values will create a "disordered" Ruddlesden Popper structure.
⭐ Creates material in a high-symmetry tetragonal structure.
⭐ After creating you must relax the atom positions and lattice parameters to find equilibrium structure. Do not enforce symmetry.
⭐ You may also want to use the rattle option to allow for distortions to lower symmetry.
⭐ Can be saved any structure format supported by ASE.
⭐ Can be created as conventional or primitive cell.
⭐ Requires Numpy, ASE and spglib: conda install --channel conda-forge numpy ase spglib
To see which command line options are available run python rp_generator.py --help. If you find unexpected behaviour please contact Lucy at l.whalley@northumbria.ac.uk. You can also raise an issue, although I may take longer to respond to this.
python rp_generator.py -n 5 6 -a 5will create 5 perovskite layers + rocksalt layer + 6 perovskite layers + rocksalt layer.python rp_generator.py -n 3 -a 5will create the standard RP material A4B3X10.
In both examples the lattice parameter of a single cubic perovskite unit is set to 5 Ångström.
