[Spglib-users] get_symmetry['equivalent_atoms'] - discriminate between rotation and translation

[Daniel R. <dan...@ma...>]

Dear all,

I am writing a script that generates a supercell, extracts individual molecules and calculates charges and dipoles on them. This info is later passed to another program to build some sort of embedded cluster approach.

To reduce the number of calculations, I would like to consider only the molecules within the unitcell. For that, is there a way to get `get_symmetry` to return a list where the symmetry operations are broken down into rotations and translations? In the same way the key 'equivalent_atoms' gives a mapping table of atoms to symmetrically independent atoms, but now differentiating rotation and translations.

Thank you in advance,
Dani

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Dr. Daniel Reta, MRSC
Post-doctoral Research Associate
Dept. of Chemistry, The University of Manchester
Oxford Road, Manchester, M13 9PL, United Kingdom

Email: dan...@ma...
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