Re: [Spglib-users] primitive atom consistency

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

Currently yes, the code is written so. Do you recommend me to
guarantee this for the future?

Togo
On Wed, Oct 31, 2018 at 2:23 AM Noam Bernstein
<noa...@nr...> wrote:
>
> Hi - I have a question about finding the primitive cell/atoms from a supercell.  Is it supposed to be guaranteed that (with the python interface) find_primitive returns indices that are consistent with the mapping_to_primitive entry returned by get_symmetry_dataset?  I.e. if get_symmetry_dataset(at)[“mapping_to_primitive”] is 0 for an atom, does that guarantee that it matches the first entry in the items returned from find_primitive?
>
>                                                                                         Noam
>
>
>
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-- 
Atsushi Togo
Elements Strategy Initiative for Structural Materials, Kyoto university
E-mail: atz...@gm...