[ase-users] Create POSCAR file with rectangluar unit cell

fabian Fabian.T89 at web.de
Tue Nov 27 14:50:01 CET 2018


Dear all

I have a set of computational results that were calculated with a non 
rectangular unit cell, i.e the unit vectors are skewed 30 deg .

Is it possible to move the atoms of the substrate such that the unitcell 
is rectangluar and equivalent?

Thank you in advance

Fabian



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