i want to use the mcsqs code to compute an alloy.But i have some questions.
first: e.g
A0.25B0.75
the lattice structure is fcc,so the 8 vertexs is symmetrical.can i write only one vertex and don’t write others 7 vertexs.
The primitive unit cell of fcc has only one atom (not 8!).
More generally, if a crystal structure did have more than one site of the same occupation per unit cell, you would need to copy the same occupation (e.g. A=0.25,B=0.75) multiple times, once for each site. (This is done on purpose: Sometimes, users may want to specify different occupations on sites that are a priori identical, for instance if the system orders.)
Hi, is there a way to use mcsqs to generate short range ordering? Thanks.