[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).
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* 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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