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Outputting .mcif file
mathiasmorch #1
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Subject: Outputting .mcif file
Hi everyone,

I'm having some difficulties outputting .mcif files from Topas v6.
I've used the macro: http://topas.dur.ac.uk/topaswiki/doku.php?id=out_cif_mag
And i've been using VESTA to visualize my structure.

From the above mentioned macro i changed the line "Out_String("\n_magnetic_atom_site_label")" to Out_String("\n_magnetic_atom_site_moment_label") in line 41
And i commented out the "Out_String("\n_magnetic_space_group_symop_id")".

These 2 edits make the .mcif files "work", but I'm obviously lacking the symmetry operator information now.
A fix could be enumerating the symmetry operators, but I don't know how to add that to the aforementioned macro.

The file should read e.g. for Cm'cm':
loop_
_magnetic_space_group_symop_id
_magnetic_space_group_symop_operation_xyz
_magnetic_space_group_symop_operation_mxmymz
_magnetic_space_group_symop_operation_timereversal
1     -x,-y,-z  mx,my,mz +1
2     -x,-y,z+1/2  mx,my,-mz -1
3     -x,y,-z+1/2  -mx,my,-mz +1
4     -x,y,z  -mx,my,mz -1
5     -x+1/2,-y+1/2,-z  mx,my,mz +1
6     -x+1/2,-y+1/2,z+1/2  mx,my,-mz -1
7     -x+1/2,y+1/2,-z+1/2  -mx,my,-mz +1
8     -x+1/2,y+1/2,z  -mx,my,mz -1
9     x,-y,-z  -mx,my,mz -1
10     x,-y,z+1/2  -mx,my,-mz +1
11     x,y,-z+1/2  mx,my,-mz -1
12     x,y,z  mx,my,mz +1
13     x+1/2,-y+1/2,-z  -mx,my,mz -1
14     x+1/2,-y+1/2,z+1/2  -mx,my,-mz +1
15     x+1/2,y+1/2,-z+1/2  mx,my,-mz -1
16     x+1/2,y+1/2,z  mx,my,mz +1
Rather than
loop_
_magnetic_space_group_symop_operation_xyz
_magnetic_space_group_symop_operation_mxmymz
_magnetic_space_group_symop_operation_timereversal
     -x,-y,-z  mx,my,mz +1
     -x,-y,z+1/2  mx,my,-mz -1
     -x,y,-z+1/2  -mx,my,-mz +1
     -x,y,z  -mx,my,mz -1
     -x+1/2,-y+1/2,-z  mx,my,mz +1
     -x+1/2,-y+1/2,z+1/2  mx,my,-mz -1
     -x+1/2,y+1/2,-z+1/2  -mx,my,-mz +1
     -x+1/2,y+1/2,z  -mx,my,mz -1
     x,-y,-z  -mx,my,mz -1
     x,-y,z+1/2  -mx,my,-mz +1
     x,y,-z+1/2  mx,my,-mz -1
     x,y,z  mx,my,mz +1
     x+1/2,-y+1/2,-z  -mx,my,mz -1
     x+1/2,-y+1/2,z+1/2  -mx,my,-mz +1
     x+1/2,y+1/2,-z+1/2  mx,my,-mz -1
     x+1/2,y+1/2,z  mx,my,mz +1
Is there a way to pull this or write this when using: Out(Get(mag_sp_xyzs_txt),  "%s")
I'm very new to TOPAS so my apologies if this is a simple fix.

Best regards, Mathias
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