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This macro simply allows us to change the update keyword in a more tidy manner. Add this damping to add the site x, y, z coordinates by adding
Damp(5)to each of the coordinates, so each line looks like this:Code Block site C1 x @ 0.1286 Damp(5) y @ 0.1743 Damp(5) z @ -0.0080 Damp(5) occ C 1.0
This Damp macro can help to keep atomic positions near their starting positions in the early stages of a refinement, but should be removed before finalising a refinement as it can prevent a refinement from converging.
Change the filename for the output .cif to
Out_CIF_STR("para_100K_without_rigid_damp.cif")so the previous one doesn't get overwritten.Re-refine the structure and use the structure viewer to look at how the atoms move during the refinement.
Use VESTA to compare the output .cif files.
VESTA can be downloaded from https://jp-minerals.org/vesta/en/download.html - choose the VESTA-win64 option
It does not require installation - simply extract the downloaded zip file and run the .exe file contained within