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I am working with Heusler and Half Heusler materials on LAMMPS. Currently the study follows the properties in individual lattice directions such as [100] [110] 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 [110] or [111] 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 [111] 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.

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    $\begingroup$ Did you try VESTA or atomsk, atomsk can rotate unit cell and find periodicity by giving angle. $\endgroup$
    – Pranav kumar
    Commented Aug 17, 2022 at 2:32
  • $\begingroup$ @Pranavkumar thanks for the suggestion. No I have not tried either. I shall try atomsk and see if that works. What is the process with VESTA? $\endgroup$
    – PBH
    Commented Aug 17, 2022 at 4:02
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    $\begingroup$ VESTA>EDIT>put_rotation_matrix $\endgroup$
    – Pranav kumar
    Commented Aug 17, 2022 at 12:17
  • $\begingroup$ Thank you. It worked. $\endgroup$
    – PBH
    Commented Aug 17, 2022 at 22:48

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Answer by Pranav Kumar:

"VESTA>EDIT>put_rotation_matrix"

Worked for the author of the question:

"Thank you. It worked."

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