[Ifeffit] Fwd: Icosahedral cluster coordinates

[Matt Newville]

Wouldn't you just put the atoms at the vertices of an icosahedron?
That is, how would you know what was beyond the first shell?
The feff.inp file below might be a good start.

--Matt

TITLE   Fe at center of an icosahedron
HOLE 1 1.0   Fe K edge
CONTROL   1 1 1 1
PRINT     1 0 0 3

* set value to change near neighbor distance
* from 1.902 (=sqrt(1 + phi^2)) to 2.500
RMULTIPLIER 1.31435

RMAX 3.0

POTENTIALS
* ipot   z  label
    0   26   Fe
    1   26   Fe

ATOMS
 0.000000   0.000000   0.000000  0
 0.000000   1.000000   1.618034  1
 0.000000  -1.000000   1.618034  1
 0.000000   1.000000  -1.618034  1
 0.000000  -1.000000  -1.618034  1
 1.000000   1.618034   0.000000  1
-1.000000   1.618034   0.000000  1
 1.000000  -1.618034   0.000000  1
-1.000000  -1.618034   0.000000  1
 1.618034   1.000000   0.000000  1
 1.618034  -1.000000   0.000000  1
-1.618034   1.000000   0.000000  1
-1.618034  -1.000000   0.000000  1