qzhu2017 / PyXtal

A code to generate atomic structure with symmetry
MIT License
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Regarding the space group setting #190

Closed qzhu2017 closed 2 years ago

qzhu2017 commented 2 years ago

At the moment, we use the standard space group setting by default. This is fine for most cases.

However, for monoclinic crystals, the translation part of symmetry will change when the lattice changes. This will create a list of non-standard settings like Pn, C2/n, P21/n On the other hand, the swap between a, c axis will create things like P21/a, A2/c.

Eventually, we will