Trying to align a 110 surface from ovito to an axis


I am working a mineral cif that I replicate to form a fully periodic mineral cell. I take that cell into ovito and slice off atoms along a 110 plane, opening up a 110 surface. I can then read this into lammps, but because the surface is not oriented along one of the x, y, z it makes boundary conditions and associated commands have significant issues.

Is there some way to rotate the unit cell such that the 110 now points along one of the x y or z axis? That way I could for example have p p f boundary conditions with the free 110 surface on the z axis

These kinds of transformations are usually best done outside of LAMMPS. OVITO may not be the best choice for creating the data file with the initial system, perhaps some of the alternatives listed here can work better.

Beyond that, there are the “displace_atoms” and “change_box” commands, but they need to be used with a great deal of care.