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Using FOX for Ab Initio Structure Determination: cimetidine tutorial
First step: create your Crystal Structure
Second step: create the PowderPattern object (X-Ray)
Third step: create the Global Optimization object
Last step: export the crystal Structure
- You can export the atomic coordinates by going to the Crystal structure, and use the 'File'->'Save as text' menu. this will save a file with all atom fractionnal coordinates and occupancies. You can compare the structure obtained with the one already refined in the fox example directory.
- You can also export to a CIF file from the same menu.