Hi,
I’m new to this research area and I’m attempting to use corrdump and mcsqs to determine a random alloy state for use in band structures. I am currently, completely unaware of what to select for pairs/triplets/etc. as well as to what is inferred by pairs/triplets/etc. . To be clear I am trying to use cat Ga64As64.cif | python convert.py > rndstr.in.
The input file is as follows (the idea is to keep the Ga atoms in place and to randomize the As and Bi atoms).
16.00799 16.00799 16.00799 60.00000 60.00000 60.00000
1 0 0
0 1 0
0 0 1
0.000000 0.000000 0.000000 Ga
0.750000 0.250000 0.250000 Ga
0.500000 0.500000 0.500000 Ga
0.250000 0.750000 0.750000 Ga
0.250000 0.750000 0.250000 Ga
0.000000 0.000000 0.500000 Ga
0.750000 0.250000 0.750000 Ga
0.500000 0.500000 0.000000 Ga
0.250000 0.250000 0.750000 Ga
0.000000 0.500000 0.000000 Ga
0.750000 0.750000 0.250000 Ga
0.500000 0.000000 0.500000 Ga
0.500000 0.000000 0.000000 Ga
0.250000 0.250000 0.250000 Ga
0.000000 0.500000 0.500000 Ga
0.750000 0.750000 0.750000 Ga
0.000000 0.000000 0.250000 Ga
0.750000 0.250000 0.500000 Ga
0.500000 0.500000 0.750000 Ga
0.250000 0.750000 0.000000 Ga
0.250000 0.750000 0.500000 Ga
0.000000 0.000000 0.750000 Ga
0.750000 0.250000 0.000000 Ga
0.500000 0.500000 0.250000 Ga
0.250000 0.250000 0.000000 Ga
0.000000 0.500000 0.250000 Ga
0.750000 0.750000 0.500000 Ga
0.500000 0.000000 0.750000 Ga
0.500000 0.000000 0.250000 Ga
0.250000 0.250000 0.500000 Ga
0.000000 0.500000 0.750000 Ga
0.750000 0.750000 0.000000 Ga
0.000000 0.250000 0.000000 Ga
0.750000 0.500000 0.250000 Ga
0.500000 0.750000 0.500000 Ga
0.250000 0.000000 0.750000 Ga
0.250000 0.000000 0.250000 Ga
0.000000 0.250000 0.500000 Ga
0.750000 0.500000 0.750000 Ga
0.500000 0.750000 0.000000 Ga
0.250000 0.500000 0.750000 Ga
0.000000 0.750000 0.000000 Ga
0.750000 0.000000 0.250000 Ga
0.500000 0.250000 0.500000 Ga
0.500000 0.250000 0.000000 Ga
0.250000 0.500000 0.250000 Ga
0.000000 0.750000 0.500000 Ga
0.750000 0.000000 0.750000 Ga
0.250000 0.000000 0.000000 Ga
0.000000 0.250000 0.250000 Ga
0.750000 0.500000 0.500000 Ga
0.500000 0.750000 0.750000 Ga
0.500000 0.750000 0.250000 Ga
0.250000 0.000000 0.500000 Ga
0.000000 0.250000 0.750000 Ga
0.750000 0.500000 0.000000 Ga
0.500000 0.250000 0.750000 Ga
0.250000 0.500000 0.000000 Ga
0.000000 0.750000 0.250000 Ga
0.750000 0.000000 0.500000 Ga
0.750000 0.000000 0.000000 Ga
0.500000 0.250000 0.250000 Ga
0.250000 0.500000 0.500000 Ga
0.000000 0.750000 0.750000 Ga
0.062500 0.062500 0.062500 As=0.8594, Bi=0.1406
0.812500 0.312500 0.312500 As=0.8594, Bi=0.1406
0.562500 0.562500 0.562500 As=0.8594, Bi=0.1406
0.312500 0.812500 0.812500 As=0.8594, Bi=0.1406
0.312500 0.812500 0.312500 As=0.8594, Bi=0.1406
0.062500 0.062500 0.562500 As=0.8594, Bi=0.1406
0.812500 0.312500 0.812500 As=0.8594, Bi=0.1406
0.562500 0.562500 0.062500 As=0.8594, Bi=0.1406
0.312500 0.312500 0.812500 As=0.8594, Bi=0.1406
0.062500 0.562500 0.062500 As=0.8594, Bi=0.1406
0.812500 0.812500 0.312500 As=0.8594, Bi=0.1406
0.562500 0.062500 0.562500 As=0.8594, Bi=0.1406
0.562500 0.062500 0.062500 As=0.8594, Bi=0.1406
0.312500 0.312500 0.312500 As=0.8594, Bi=0.1406
0.062500 0.562500 0.562500 As=0.8594, Bi=0.1406
0.812500 0.812500 0.812500 As=0.8594, Bi=0.1406
0.062500 0.062500 0.312500 As=0.8594, Bi=0.1406
0.812500 0.312500 0.562500 As=0.8594, Bi=0.1406
0.562500 0.562500 0.812500 As=0.8594, Bi=0.1406
0.312500 0.812500 0.062500 As=0.8594, Bi=0.1406
0.312500 0.812500 0.562500 As=0.8594, Bi=0.1406
0.062500 0.062500 0.812500 As=0.8594, Bi=0.1406
0.812500 0.312500 0.062500 As=0.8594, Bi=0.1406
0.562500 0.562500 0.312500 As=0.8594, Bi=0.1406
0.312500 0.312500 0.062500 As=0.8594, Bi=0.1406
0.062500 0.562500 0.312500 As=0.8594, Bi=0.1406
0.812500 0.812500 0.562500 As=0.8594, Bi=0.1406
0.562500 0.062500 0.812500 As=0.8594, Bi=0.1406
0.562500 0.062500 0.312500 As=0.8594, Bi=0.1406
0.312500 0.312500 0.562500 As=0.8594, Bi=0.1406
0.062500 0.562500 0.812500 As=0.8594, Bi=0.1406
0.812500 0.812500 0.062500 As=0.8594, Bi=0.1406
0.062500 0.312500 0.062500 As=0.8594, Bi=0.1406
0.812500 0.562500 0.312500 As=0.8594, Bi=0.1406
0.562500 0.812500 0.562500 As=0.8594, Bi=0.1406
0.312500 0.062500 0.812500 As=0.8594, Bi=0.1406
0.312500 0.062500 0.312500 As=0.8594, Bi=0.1406
0.062500 0.312500 0.562500 As=0.8594, Bi=0.1406
0.812500 0.562500 0.812500 As=0.8594, Bi=0.1406
0.562500 0.812500 0.062500 As=0.8594, Bi=0.1406
0.312500 0.562500 0.812500 As=0.8594, Bi=0.1406
0.062500 0.812500 0.062500 As=0.8594, Bi=0.1406
0.812500 0.062500 0.312500 As=0.8594, Bi=0.1406
0.562500 0.312500 0.562500 As=0.8594, Bi=0.1406
0.562500 0.312500 0.062500 As=0.8594, Bi=0.1406
0.312500 0.562500 0.312500 As=0.8594, Bi=0.1406
0.062500 0.812500 0.562500 As=0.8594, Bi=0.1406
0.812500 0.062500 0.812500 As=0.8594, Bi=0.1406
0.312500 0.062500 0.062500 As=0.8594, Bi=0.1406
0.062500 0.312500 0.312500 As=0.8594, Bi=0.1406
0.812500 0.562500 0.562500 As=0.8594, Bi=0.1406
0.562500 0.812500 0.812500 As=0.8594, Bi=0.1406
0.562500 0.812500 0.312500 As=0.8594, Bi=0.1406
0.312500 0.062500 0.562500 As=0.8594, Bi=0.1406
0.062500 0.312500 0.812500 As=0.8594, Bi=0.1406
0.812500 0.562500 0.062500 As=0.8594, Bi=0.1406
0.562500 0.312500 0.812500 As=0.8594, Bi=0.1406
0.312500 0.562500 0.062500 As=0.8594, Bi=0.1406
0.062500 0.812500 0.312500 As=0.8594, Bi=0.1406
0.812500 0.062500 0.562500 As=0.8594, Bi=0.1406
0.812500 0.062500 0.062500 As=0.8594, Bi=0.1406
0.562500 0.312500 0.312500 As=0.8594, Bi=0.1406
0.312500 0.562500 0.562500 As=0.8594, Bi=0.1406
0.062500 0.812500 0.812500 As=0.8594, Bi=0.1406
P.S. I noticed that the view counter on the forum tree does not count unique views.