Atoms are neither translated nor recreated by symmetry

Question

Atoms are neither translated nor recreated by symmetry

blokhin opened this issue 9 years ago · 7 comments

Answer 1 · 2015-08-29T09:21:00.000Z

Also, Cif is very flexible in how the symmetry can be defined. This could be either the list of elements (like -x,-y,-z), but also International Tables group number andHerman-Mauguin symbols are allowed and ideally all should work.

Answer 2 · 2015-09-01T13:32:26.000Z

It's more robust to handle space group number or symbol. Anyway it's always there in any CIF. The disadvantage is that the info for all 230 groups should be stored inside the code, which is a bloat.

Answer 3 · 2023-12-09T01:38:36.000Z

@stan-donarise @nin-jin do you think it's doable? Seems to be not so easy thing 😞

Answer 4 · 2023-12-13T11:35:11.000Z

And what is the size of this info in bytes?

Answer 5 · 2023-12-14T14:14:41.000Z

@nin-jin here is it https://gitlab.com/ase/ase/-/blob/master/ase/spacegroup/spacegroup.dat (200 Kb)

Answer 6 · 2023-12-19T13:57:30.000Z

It's only 8kb in compressed form, but I'd still rather load it as a separate file.

Answer 7 · 2024-03-26T17:07:16.000Z

Addressed by v1.0.0