Equivalent postion tolerance

[orex]

Equivalent postion tolerance

[orex]

Yes. The tolerance option is -t the default value is 0.75 Angstrom which should me more than enough for your case.

[ColinHF]

When I try to introduce one oxygen vacancy, it says there are no equivalent crystal structures. But just visually looking at the cif file. Atoms 153 and 93 appear to be equivalent, so there should be equivalent crystal structures with one vacancy.
2x2x2-CaMnFe2O3_i000_w64.txt

[orex]

Please write in details: a goal, input file, program options and picture of structure.

[ColinHF]

Goal: I would like to have multiple crystal structures with one oxygen vacancy site. Then I can run energy calculations to see how it changes with respect the distance of two iron atoms
Input File:
2x2x2-CaMnFe2O3_i000_w64.txt (Its actually a cif but github wont let me upload it)
Program: supercell -d -i 2x2x2-CaMnFe2O3_i000_w64.cif -s 1x1x1 -p "O:p=95"
Response:
Total combinations: 96
Toal combinations after merge: 96

Problem: This should be less than 96 since atoms 153 and 93 and the same. Its hard to see in the picture, but if you open the input file in VESTA you'll see that this two oxygen should be the same

Really the problem is since the atoms tilt such a little bit the symmetry cant be enforce, but there should be a way that I can force the symmtry

[orex]

If two atoms are the same, that does not mean that the cell has symmetry. Check the structure with another tool for crystallographic symmetry and attach the result.