Hey,
I have created almost 50 structure of my alloy (having 36 atoms, but 12 site is having occupation of 0.5 by Fe and Ni) using mcsqs in ATAT. But most of them are identical to each other. I got only 22 unique structure. I am using 2x2x3 supercell. My lattice parameter in 5.898 Ang.
May I know why this happens? I know mcsqs creates most random structures with maximum correlation with completely random alloy. So i need a deep explanation on this
Is there any way to understand how many unique structure it will create? Will it depend on pair max radius?
Since my lattice parameter is 5.898 Angstrom what pair max distance should i give approximately while creating clusters?
Does this pair max distance have any connection with supercell size?
Atlast let me know is there any method to increase the number of unique structures