* 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