TREATMENT OF DISORDERED SYSTEMS / SOLID SOLUTIONS - perovskite structure

job314

Hi, we synthesized a complex material something along the lines of LaFex Niy Coz Cuu Mnv O3 where x+y+z+u+n=1. I know it is not trivial, but I would like to attempt using configuration analysis in TREATMENT OF DISORDERED SYSTEMS / SOLID SOLUTIONS module to generate possible configurations. The parent compound is LaFeO3 perovskite structure. It is Pnma symmetry

Lattice (Primitive)
a 5.60 Å, b 5.66 Å, c 7.94 Å, α 90.00 º, β 90.00 º, ɣ 90.00 º

Wyckoff Element x y z
4b Fe 1/2 0 1/2
4c La 0.009381 0.961741 3/4
4c O 0.08612 0.478265 1/4
8d O 0.712594 0.287975 0.453725

so all the atom substitutions of Ni, Co, Cu and Mn will go into that 4b Fe site. From the analysis, it has 4 symmetry equivalent sites:

 5 T  26 FE    0.000000000000E+00  0.000000000000E+00 -5.000000000000E-01

  6 F  26 FE   -5.000000000000E-01  0.000000000000E+00 -3.095458132887E-17

  7 F  26 FE   -5.000000000000E-01 -5.000000000000E-01  2.220446049250E-16

  8 F  26 FE    0.000000000000E+00 -5.000000000000E-01 -5.000000000000E-01

I know the Fe composition, it is 20 %, the rest are Ni, Co, Cu and Mn, all at the same 20 % compositions - this simplifies the problem. But then I have 4 equivalent Fe sites and 5 elements to fit. Am I correct that I need to construct a supercell here? Ultimately, I would like this module to return me possible combinations of all 20% five elements, but not sure what size of supercell to create

see the attached test structure input.out INPUT.d12

thank you