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SFtex2html_wrap_inline3463 Molecule


 

SF6 Molecule. This is a simplest example of running FEFF to obtain EXAFS. Only 2 input cards are necessary. Only 'chi.dat' file will be produced.

TITLE Molecular SF6

POTENTIALS
*    ipot    z   tag
       0    16   S        absorbing atom must be unique pot 0
       1     9   F

ATOMS
*  x      y      z     ipot
   0      0      0       0          S absorber
   1.56   0      0       1          6 F backscatters
   0      1.56   0       1
   0      0      1.56    1
  -1.56   0      0       1
   0     -1.56   0       1
   0      0     -1.56    1



John J. Rehr
Thu Jul 1 14:31:17 PDT 1999