[Ifeffit] Generating Atom lists using Artemis

Kelly, Shelly D. SKelly at anl.gov
Sat Jan 6 10:53:34 CST 2007

Hello Artemis users,

I found an interesting feature in Artemis when generating a list of atoms from the attached cif file worth sharing on the list.  In the attached cif file for Pd2Si the position of the Si2 atoms are at x,y,z = 0.3333, 0.6667, 0 with a space group of p -6 2 m. Using this cif file and choosing either Pd1 or Pd2 as the core atom results in errors in the atom list.  For example for the Pd2 site there are 4 Si neighbors with the 1st and 3rd and the 2nd and 4th on top of each other.  If you edit the atomic positions so that the Si2 atoms are correct to an additional digit x,y,z = 0.33333, 0.66667,0 then the atom list is fixed with only two Pd2-Si neighbors at each of the unique positions.  The interesting feature is that the coordinates on the atoms page need to be correct to the 5 decimal place.


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