[Wien] Including split-positions into the struct-file?

Michael Frotscher frotscher at chemie.uni-hamburg.de
Wed Oct 8 15:18:16 CEST 2003


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Hello, Wien-ML

I found the reason I had so much trouble with my CuB23-structfile: all of the 
copper positions and some of the boron ones are split-positions, i.e., they 
only occur in every other cell. I do have the allocation values.

Is there a way to include those positions into the Wien-structfile short of 
constructing a gigantic supercell?

Sincerely,
- -- 
Michael Frotscher
Institute of Inorganic and Applied Chemistry
University of Hamburg, Germany 
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