[Spglib-users] symmetrizing positions/cell vectors without altering cell?

[Noam B. <noa...@nr...>]

Hi - I’ve been happy using spglib, it’s been a great tool, but I’m now trying to do something new and can’t figure out whether it’s possible.  I’d like to symmetrize a cell according to a particular spacegroup (which I found is approximately applicable at a loose symprec).  However, standardize_cell (and its relatives) all modify the cell size, either to make a primitive cell (much smaller if I have a supercell), or some sort of conventional cell (bigger, e.g., if my original cell is a primitive diamond structure).  I’d like to fix my positions to exactly follow the symmetry operations, but without ever changing the overall cell any more than minimally necessary for symmetry.  Is this possible with spglib?
	
										thanks,
										Noam

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|U.S. NAVAL|
|_RESEARCH_|
LABORATORY
Noam Bernstein, Ph.D.
Center for Materials Physics and Technology
U.S. Naval Research Laboratory
T +1 202 404 8628  F +1 202 404 7546
https://www.nrl.navy.mil <https://www.nrl.navy.mil/>