I am working with Heusler and Half Heusler materials on LAMMPS. Currently the study follows the properties in individual lattice directions such as   etc. As of now, I am obtaining the unit cell coordinates from the materials project website and replicating the atoms in the desired directions. When doing this, evaluating the properties in directions such as  or  require a tremendous effort to ensure that the periodicity etc. is retained.
Instead, is there a way to determine the orthogonal unit cell with a specific rotation applied to it? For example, to determine the unit cell with the x axis set in  direction such that using the atomic coordinates in LAMMPS is made easier and more straightforward?
** I have read the reply for this post but that did not properly answer my question.