[Ifeffit] for help with Webatoms input
Feng Wang
fwang at phys.ualberta.ca
Thu Feb 2 23:53:08 CST 2006
Hi Everyone,
I had a trouble with the input for webatoms in trying to get feff.inp from
it. I got the crystal structure information from papers, as attached below,
would you please suggest what should I input for the items listed below:
Shift:
Alpha= Beta= Gamma=
The table of Crystallgraphic sites:
Thank you so much in advance.
Best regards,
Feng
Crystal structure information:
Iron trifluorine has a ReO3 type structure (hexagonal), with spac group of R-
3C, with two Fe atoms at (0 0 0) and (0.5 0.5 0.5)and 6 fluorines at (x, 0.5-
x, 0.25), -(x, 0.5-x, 0.25), (0.5-x,0.25 x),-(0.5-x,0.25 x), (
==================================
Feng Wang
fwang at phys.ualberta.ca
Electron Microscopy Group
Department of Physics
University of Alberta
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