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<atp -- Atoms Template File>
<com> This file is part of the Atoms distribution.
<com> Atoms is copyright (c) Bruce Ravel 1998-2006.
<com> This is the atoms template file for a feff6 input file
<com> Homepage: http://cars9.uchicago.edu/~ravel/software/
<com>
<meta :precision 9.5 :file "feff6 input file" :output "feff.inp" :feff 6>
<meta :occupancy 0>
<meta :list "cluster">
<id :prefix " * ">
<corrections :prefix " * " :units "microns">
* -----------------------------------------------------------------
* The following crystallographic data were used:
*
<titles :prefix " * title ">
* space = <space>
* a = <a> b = <b> c = <c>
* alpha = <alpha> beta = <beta> gamma = <gamma>
* core = <ctag> edge = <edge>
<com> <shift :prefix=" * ">
* atoms
* ! elem x y z tag occ
<list :style atoms>
* <elem> <x> <y> <z> <tag> <occ>
* -----------------------------------------------------------------
<titles :prefix " TITLE ">
HOLE <iedge> 1.0 * <central> <edge> edge (<eedge> eV), second number is S0^2
* mphase,mpath,mfeff,mchi
CONTROL 1 1 1 1
PRINT 1 0 0 0
RMAX <rmax>
*CRITERIA curved plane
*DEBYE temp debye-temp
NLEG 4
POTENTIALS
* ipot Z element
<com> ipots are species, tags, and sites
<potentials :ipots species>
<ipot> <znum> <elem>
ATOMS * this list contains <nclus> atoms
* x y z ipot tag distance
<list :style cluster>
<x> <y> <z> <ipot> <itag> <r>
<com> for low symmetry groups itag is more annoying than tag
END
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