Re: [Spglib-users] Extracting Structure Parameters

[Atsushi T. <atz...@gm...>]

Hi,

I need a bit more detailed information what you mean to answer. For
example, what are lattice, basis, centred and exact positions?

Togo

On Wed, Jul 5, 2017 at 3:27 AM, Vyas Ramasubramani
<vya...@gm...> wrote:
> 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
>
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-- 
Atsushi Togo
Elements Strategy Initiative for Structural Materials, Kyoto university
E-mail: atz...@gm...