3 votes

Isotropy of Pymatgen Structures

As mentioned in the first comment, you need to check the symmetries and spacegroups. You can refer to the following sample code: ...
Jaafar Mehrez's user avatar
2 votes

How to make a super cell for molecular crystal with PBC

I tried to produce a supercell using ASE while ensuring PBC to be True, and I fixed the atoms in the original unit cell (maybe this would fix the problem with having random atom sequence - I am not ...
Jaafar Mehrez's user avatar

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