[Ifeffit] Icosahedral cluster coordinates

Scott Calvin SCalvin at slc.edu
Tue Jul 19 19:06:17 CDT 2005


Hi Patrick,

Hopefully this will do it. A disclaimer: I never actually tested this 
on an icosahedral material, and I did the coordinates by hand, so I 
can't guarantee it.

--Scott Calvin
Sarah Lawrence College

>
>
>I am working with metal clusters and would like to do some FEFF 
>calculations on icosahedral clusters. Is there anyone out there who 
>has a FEFF input file (or equivalently a list of coordinates) for an 
>icosahedral cluster (147 atoms is probably sufficient for my 
>purpuses).
-------------- next part --------------
  * This feff.inp file generated by ATOMS, version 2.50
  * ATOMS written by and copyright (c) Bruce Ravel, 1992-1999

  * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- *
  *       total mu =     2764.1 cm^-1, delta mu =     2397.0 cm^-1
  *       specific gravity =  6.899, cluster contains  147 atoms.
  * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- *
  *       mcmaster corrections:  0.00065 ang^2 and  0.812E-06 ang^4
  * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- *

  TITLE   Fe hcp
%c and a have been chosen to give 5% expansion between layers and 10% 
within the
%layer in the first shell as per Farges (1982).
%This thus roughly simulates a relaxed icosohedron

  HOLE 1   1.0     Fe K edge  (  7.112 keV), second number is S0^2

  *         mphase,mpath,mfeff,mchi
  CONTROL   1      1     1     1
  PRINT     1      0     0   0 0  3

  RMAX       7.50193

  *CRITERIA     curved   plane
  *DEBYE        temp     debye-temp
  *NLEG         8
SCF 5.0

  POTENTIALS
  *   ipot   z  label
        0   26   Fe
        1   26   Fe

  ATOMS
    0.00000     0.00000     0.00000    0   Fe1              0.00000
   -1.57817    -0.00003    -2.07750    1   Fe1              2.60895
   -1.57817    -0.00003     2.07750    1   Fe1              2.60895
    0.78911     1.36672     2.07750    1   Fe1              2.60895
    0.78911    -1.36678    -2.07750    1   Fe1              2.60898
    0.78911    -1.36678     2.07750    1   Fe1              2.60898
    0.78911     1.36672    -2.07750    1   Fe1              2.60895
   -2.36728     1.36675     0.00000    1   Fe1              2.73350
   -2.36728    -1.36675     0.00000    1   Fe1              2.73350
    0.00000    -2.73350     0.00000    1   Fe1              2.73350
    0.00000     2.73350     0.00000    1   Fe1              2.73350
    2.36728     1.36675     0.00000    1   Fe1              2.73350
    2.36728    -1.36675     0.00000    1   Fe1              2.73350
   -1.57817    -2.73353     2.07750    1   Fe1              3.77873
   -1.57817    -2.73353    -2.07750    1   Fe1              3.77873
   -1.57817     2.73347     2.07750    1   Fe1              3.77869
   -1.57817     2.73347    -2.07750    1   Fe1              3.77869
    3.15639    -0.00003    -2.07750    1   Fe1              3.77873
    3.15639    -0.00003     2.07750    1   Fe1              3.77873
    0.00000     0.00000     4.15500    1   Fe1              4.15500
    0.00000     0.00000    -4.15500    1   Fe1              4.15500
   -3.94545    -1.36678     2.07750    1   Fe1              4.66376
   -3.94545    -1.36678    -2.07750    1   Fe1              4.66376
   -3.94545     1.36672     2.07750    1   Fe1              4.66375
   -3.94545     1.36672    -2.07750    1   Fe1              4.66375
    0.78911     4.10022     2.07750    1   Fe1              4.66375
    0.78911     4.10022    -2.07750    1   Fe1              4.66375
    0.78911    -4.10028     2.07750    1   Fe1              4.66379
    0.78911    -4.10028    -2.07750    1   Fe1              4.66379
    3.15639     2.73347     2.07750    1   Fe1              4.66376
    3.15639    -2.73353    -2.07750    1   Fe1              4.66379
    3.15639     2.73347    -2.07750    1   Fe1              4.66376
    3.15639    -2.73353     2.07750    1   Fe1              4.66379
   -4.73456     0.00000     0.00000    1   Fe1              4.73456
   -2.36728    -4.10025     0.00000    1   Fe1              4.73456
   -2.36728     4.10025     0.00000    1   Fe1              4.73456
    2.36728     4.10025     0.00000    1   Fe1              4.73456
    2.36728    -4.10025     0.00000    1   Fe1              4.73456
    4.73456     0.00000     0.00000    1   Fe1              4.73456
   -2.36728    -1.36675    -4.15500    1   Fe1              4.97353
   -2.36728     1.36675    -4.15500    1   Fe1              4.97353
   -2.36728     1.36675     4.15500    1   Fe1              4.97354
   -2.36728    -1.36675     4.15500    1   Fe1              4.97354
    0.00000     2.73350    -4.15500    1   Fe1              4.97354
    0.00000    -2.73350     4.15500    1   Fe1              4.97354
    0.00000    -2.73350    -4.15500    1   Fe1              4.97353
    0.00000     2.73350     4.15500    1   Fe1              4.97354
    2.36728     1.36675    -4.15500    1   Fe1              4.97354
    2.36728    -1.36675    -4.15500    1   Fe1              4.97354
    2.36728    -1.36675     4.15500    1   Fe1              4.97353
    2.36728     1.36675     4.15500    1   Fe1              4.97353
   -4.73456    -2.73350     0.00000    1   Fe1              5.46700
   -4.73456     2.73350     0.00000    1   Fe1              5.46700
    0.00000     5.46700     0.00000    1   Fe1              5.46700
    0.00000    -5.46700     0.00000    1   Fe1              5.46700
    4.73456     2.73350     0.00000    1   Fe1              5.46700
    4.73456    -2.73350     0.00000    1   Fe1              5.46700
   -3.94545    -4.10028    -2.07750    1   Fe1              6.05763
   -3.94545     4.10022    -2.07750    1   Fe1              6.05759
   -3.94545     4.10022     2.07750    1   Fe1              6.05759
   -3.94545    -4.10028     2.07750    1   Fe1              6.05763
   -1.57817    -5.46703    -2.07750    1   Fe1              6.05764
   -1.57817    -5.46703     2.07750    1   Fe1              6.05764
   -1.57817     5.46697    -2.07750    1   Fe1              6.05759
   -1.57817     5.46697     2.07750    1   Fe1              6.05759
    5.52367    -1.36678    -2.07750    1   Fe1              6.05764
    5.52367     1.36672     2.07750    1   Fe1              6.05763
    5.52367     1.36672    -2.07750    1   Fe1              6.05763
    5.52367    -1.36678     2.07750    1   Fe1              6.05764
   -4.73456     0.00000     4.15500    1   Fe1              6.29921
   -4.73456     0.00000    -4.15500    1   Fe1              6.29921
   -2.36728    -4.10025    -4.15500    1   Fe1              6.29921
   -2.36728    -4.10025     4.15500    1   Fe1              6.29921
   -2.36728     4.10025    -4.15500    1   Fe1              6.29921
   -2.36728     4.10025     4.15500    1   Fe1              6.29921
    2.36728    -4.10025    -4.15500    1   Fe1              6.29921
    2.36728     4.10025     4.15500    1   Fe1              6.29921
    2.36728    -4.10025     4.15500    1   Fe1              6.29921
    2.36728     4.10025    -4.15500    1   Fe1              6.29921
    4.73456     0.00000    -4.15500    1   Fe1              6.29921
    4.73456     0.00000     4.15500    1   Fe1              6.29921
   -1.57817    -0.00003     6.23250    1   Fe1              6.42921
   -1.57817    -0.00003    -6.23250    1   Fe1              6.42921
    0.78911     1.36672     6.23250    1   Fe1              6.42921
    0.78911    -1.36678     6.23250    1   Fe1              6.42922
    0.78911    -1.36678    -6.23250    1   Fe1              6.42922
    0.78911     1.36672    -6.23250    1   Fe1              6.42921
   -6.31273    -0.00003    -2.07750    1   Fe1              6.64580
   -6.31273    -0.00003     2.07750    1   Fe1              6.64580
    3.15639    -5.46703    -2.07750    1   Fe1              6.64584
    3.15639    -5.46703     2.07750    1   Fe1              6.64584
    3.15639     5.46697     2.07750    1   Fe1              6.64579
    3.15639     5.46697    -2.07750    1   Fe1              6.64579
   -4.73456    -2.73350     4.15500    1   Fe1              6.86674
   -4.73456    -2.73350    -4.15500    1   Fe1              6.86674
   -4.73456     2.73350    -4.15500    1   Fe1              6.86674
   -4.73456     2.73350     4.15500    1   Fe1              6.86674
    0.00000     5.46700    -4.15500    1   Fe1              6.86674
    0.00000    -5.46700    -4.15500    1   Fe1              6.86674
    0.00000     5.46700     4.15500    1   Fe1              6.86674
    0.00000    -5.46700     4.15500    1   Fe1              6.86674
    4.73456    -2.73350    -4.15500    1   Fe1              6.86674
    4.73456     2.73350    -4.15500    1   Fe1              6.86674
    4.73456     2.73350     4.15500    1   Fe1              6.86674
    4.73456    -2.73350     4.15500    1   Fe1              6.86674
   -1.57817     2.73347     6.23250    1   Fe1              6.98617
   -1.57817    -2.73353     6.23250    1   Fe1              6.98619
   -1.57817    -2.73353    -6.23250    1   Fe1              6.98619
   -1.57817     2.73347    -6.23250    1   Fe1              6.98617
    3.15639    -0.00003     6.23250    1   Fe1              6.98619
    3.15639    -0.00003    -6.23250    1   Fe1              6.98619
   -6.31273    -2.73353    -2.07750    1   Fe1              7.18601
   -6.31273     2.73347    -2.07750    1   Fe1              7.18599
   -6.31273    -2.73353     2.07750    1   Fe1              7.18601
   -6.31273     2.73347     2.07750    1   Fe1              7.18599
    0.78911    -6.83378     2.07750    1   Fe1              7.18604
    0.78911    -6.83378    -2.07750    1   Fe1              7.18604
    0.78911     6.83372    -2.07750    1   Fe1              7.18599
    0.78911     6.83372     2.07750    1   Fe1              7.18599
    5.52367    -4.10028    -2.07750    1   Fe1              7.18604
    5.52367     4.10022    -2.07750    1   Fe1              7.18601
    5.52367    -4.10028     2.07750    1   Fe1              7.18604
    5.52367     4.10022     2.07750    1   Fe1              7.18601
   -7.10184    -1.36675     0.00000    1   Fe1              7.23216
   -7.10184     1.36675     0.00000    1   Fe1              7.23216
   -4.73456    -5.46700     0.00000    1   Fe1              7.23216
   -4.73456     5.46700     0.00000    1   Fe1              7.23216
   -2.36728    -6.83375     0.00000    1   Fe1              7.23216
   -2.36728     6.83375     0.00000    1   Fe1              7.23216
    2.36728    -6.83375     0.00000    1   Fe1              7.23216
    2.36728     6.83375     0.00000    1   Fe1              7.23216
    4.73456     5.46700     0.00000    1   Fe1              7.23216
    4.73456    -5.46700     0.00000    1   Fe1              7.23216
    7.10184     1.36675     0.00000    1   Fe1              7.23216
    7.10184    -1.36675     0.00000    1   Fe1              7.23216
   -3.94545    -1.36678     6.23250    1   Fe1              7.50191
   -3.94545    -1.36678    -6.23250    1   Fe1              7.50191
   -3.94545     1.36672    -6.23250    1   Fe1              7.50190
   -3.94545     1.36672     6.23250    1   Fe1              7.50191
    0.78911     4.10022    -6.23250    1   Fe1              7.50190
    0.78911    -4.10028    -6.23250    1   Fe1              7.50194
    0.78911     4.10022     6.23250    1   Fe1              7.50190
    0.78911    -4.10028     6.23250    1   Fe1              7.50194
    3.15639     2.73347     6.23250    1   Fe1              7.50191
    3.15639    -2.73353    -6.23250    1   Fe1              7.50194
    3.15639    -2.73353     6.23250    1   Fe1              7.50194
    3.15639     2.73347    -6.23250    1   Fe1              7.50192
  END


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