I am also going to create Al2O3 by “lattice command” but I am still unsuccessful.
unfortunately, as you know LAMMPS does not do symmetry operations so I need to type in all 30 basis atoms: 12 Al (Wyckoff position 12c) and 18 O (18e) for one unit cell of R-3c Al2O3.
So, I tried to get these 30 positions from an existing .cif file attached. but actually there is 46 atomic positions based on this .cif file. I checked several .cif file for Al2O3 but all of them have 46 atom positions!
So, any help is highly appreciated regarding calculating such 30 Wyckoff positions.
Al2O3-corundum.cif (1.89 KB)