[Spglib-users] Getting the refined cell in the same coordinate system as the input cell

[Joseph M. <mon...@lb...>]

I am trying to develop an algorithm to standardize tensor quantities calculated for a given unit cell input into vasp, which involves finding the appropriate coordinate axes relative to the conventional cell.  Is it possible, given an input unit cell, to get a refined structure that has the same coordinate axes, i. e. that does not implicitly rotate the structure relative to the input structure?  As far as I can tell, the get_refined_cell method, since it constructs the cell from symmetry information, doesn’t guarantee that its output would be in the same reference frame as the input structure.

Best,
Joey