ATOMS

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Cartesian coordinates (in Ångstroms) and unique potential indices of each atom in the cluster are entered following the ATOMS card, one per line. See the discussion of the POTENTIALS card. An auxiliary code, ATOMS, written by Bruce Ravel, is supplied with FEFF to generate the ATOMS list for crystals from crystallographic data. See the document for ATOMS for more information.
  ATOMS
  * x      y      z     ipot     SF6 molecule
    0.0    0.0    0.0     0      S K-shell hole
    1.56   0.00   0.00    1      F 1st shell atoms
    0.00   1.56   0.00    1
    0.00   0.00   1.56    1
   -1.56   0.00   0.00    1
    0.00  -1.56   0.00    1
    0.00   0.00  -1.56    1