Hi all,
I am using corrdump and mcsqs program for SQS generation for DO24 structure. I made rndstr.in file for DO24 crystal structure which is similar to DO19 except that the stacking of planes is ABAC instead of ABAB in DO19 structure. DO24 structure has C3D type composition. There are four different sub-lattices with local ordering. The sqs cell contains 32 atoms which is consistent with the chemical composition in each sub-lattice. Does mcsqs program consider correlation function of atoms belonging to different sub-lattices? Below is the content of the rndstr.in file:
1 1 1.632993 90 90 60
1 0 0
0 1 0
0 0 1
0.0 0.0 0.0 Ti=.75,V=.25
0.5 0.0 0.0 Ni=.5,Co=.5
0.0 0.5 0.0 Ni=.5,Co=.5
0.5 0.5 0.0 Ni=.5,Co=.5
0.666667 0.666667 0.25 Ti=.75,V=.25
0.166667 0.166667 0.25 Ni=.5,Co=.5
0.666667 0.166667 0.25 Ni=.5,Co=.5
0.166667 0.666667 0.25 Ni=.5,Co=.5
0.0 0.0 0.5 Ti=.75,V=.25
0.5 0.0 0.5 Ni=.5,Co=.5
0.0 0.5 0.5 Ni=.5,Co=.5
0.5 0.5 0.5 Ni=.5,Co=.5
0.333333 0.333333 0.75 Ti=.75,V=.25
0.833333 0.333333 0.75 Ni=.5,Co=.5
0.333333 0.833333 0.75 Ni=.5,Co=.5
0.833333 0.833333 0.75 Ni=.5,Co=.5
The rndstrgrp.out file generated is:
1.000000 0.000000 0.000000
0.500000 0.866025 0.000000
0.000000 0.000000 1.632993
1.000000 0.000000 0.000000
0.000000 1.000000 0.000000
0.000000 0.000000 1.000000
0.000000 0.000000 0.000000 Ti=0.750000,V=0.250000
-0.000000 0.000000 0.500000 Ti=0.750000,V=0.250000
0.500000 0.000000 0.000000 Ni=0.500000,Co=0.500000
0.000000 0.500000 0.000000 Ni=0.500000,Co=0.500000
0.500000 0.500000 0.000000 Ni=0.500000,Co=0.500000
0.500000 0.000000 0.500000 Ni=0.500000,Co=0.500000
0.000000 0.500000 0.500000 Ni=0.500000,Co=0.500000
0.500000 0.500000 0.500000 Ni=0.500000,Co=0.500000
0.666667 0.666667 0.250000 Ti=0.750000,V=0.250000
0.333333 -0.666667 -0.250000 Ti=0.750000,V=0.250000
0.166667 0.166667 0.250000 Ni=0.500000,Co=0.500000
0.833333 -0.166667 -0.250000 Ni=0.500000,Co=0.500000
0.666666 0.166667 0.250000 Ni=0.500000,Co=0.500000
0.333334 -0.166667 -0.250000 Ni=0.500000,Co=0.500000
0.166667 0.666666 0.250000 Ni=0.500000,Co=0.500000
-0.166667 0.333334 -0.250000 Ni=0.500000,Co=0.500000
Yours faithfully,
Shailendra