[Spglib-users] Extracting Structure Parameters

[Vyas R. <vya...@gm...>]

Hey everyone,

I was wondering if there was any way to extract information about the
particular vector corresponding to a structure using spglib. By the
particular vector, I mean the (x, y, z) vector to which the space group
operations are applied in order to generate the positions. By providing a
lattice and a basis to spglib, I can get back the space group, but I am
wondering if there is a simple way to also get the vector that would
generate the exact positions I provided (perhaps rotated into a different
basis or centered at a different origin as per spglib's internal
representations). I have been trying to back it out of the standardized
cell constructed by spglib without success, so any thoughts would be
appreciated.

Thanks!
Vyas