The example files include the rocksalt lattice structure shown as below:
1 1 1 90 90 90
0 0.5 0.5
0.5 0 0.5
0.5 0.5 0
0 0 0 A,B
0.5 0.5 0.5 O
which gives only half the number of atoms when generated using the mcsqs and another question is the real rocksalt structure say for example NaCl has a completely different structure as given below:
3.798 3.798 3.798 90 90 90
1 0 0
0 1 0
0 0 1
0.0000000000000000 0.0000000000000000 0.0000000000000000 A,B
0.0000000000000000 0.5000000000000000 0.5000000000000000 A,B
0.5000000000000000 0.0000000000000000 0.5000000000000000 A,B
0.5000000000000000 0.5000000000000000 0.0000000000000000 A,B
0.0000000000000000 0.0000000000000000 0.5000000000000000 O
0.0000000000000000 0.5000000000000000 0.0000000000000000 O
0.5000000000000000 0.0000000000000000 0.0000000000000000 O
0.5000000000000000 0.5000000000000000 0.5000000000000000 O
This structure makes far more sense and is easy to understand for the users and when visualized using any visualization software reveals the true rocksalt structure with correct no. of atomic positions which is missing in the structure present in your given example directory.
Therefore, it is my request to you kindly look into it and if possible try to answer my queries as soon as possible.
Regards
Marif Manzoor