* This Feff6 input file was generated by Demeter 0.0.1 * Demeter written by and copyright (c) 2006-2007 Bruce Ravel *----------------------------------------------------------------- * These crystallographic data were used: * * space = 186 * a = 5.92800 b = 5.92800 c = 9.12600 * alpha = 90.00000 beta = 90.00000 gamma = 120.00000 * rmax = 4.00000 core = 4.0 * shift = 0 0 0 # fix me! * atoms * el. x y z tag * Fe 0.16950 0.83040 0.63650 Fe1 * Fe 0.33333 0.66667 0.33790 Fe2 * Fe 0.33333 0.66667 0.95950 Fe3 * O 0.00000 0.00000 0.04460 O1 * O 0.33333 0.66667 0.76340 O2 * O 0.16970 0.83020 0.24670 O3 * O 0.52270 0.47730 0.97960 O4 * *----------------------------------------------------------------- * Absorption: * * total mu*x=1: 7.335 microns, unit edge step: 8.640 microns * specific gravity: 4.870 * * normalization correction: 0.00061 ang^2 * i0 correction: 0.00079 ang^2 * self absorption correction: -0.00040 ang^2 * amplitude factor: 4.416 * net correction: 0.00100 ang^2 *----------------------------------------------------------------- TITLE 6L-Ferrihydrite TITLE Michel et al, Science, 2007 HOLE 1 1.0 * FYI: (Fe K edge @ 7112 eV, second number is S0^2) * mphase,mpath,mfeff,mchi CONTROL 1 1 1 1 PRINT 1 0 0 0 RMAX 4.0 NLEG 4 *CRITERIA curved plane POTENTIALS * ipot Z tag 0 26 Fe 1 26 Fe 2 8 O ATOMS * this list contains 30 atoms * x y z ipot tag distance 0.00000 0.00000 0.00000 0 Fe2 0.00000 -0.84004 1.45441 -0.83229 2 O3 1.87448 1.67962 0.00027 -0.83229 2 O3 1.87453 -0.83953 -1.45476 -0.83229 2 O3 1.87453 0.73911 1.28012 1.29315 2 O4 1.96399 -1.47817 -0.00003 1.29315 2 O4 1.96399 0.73911 -1.28018 1.29315 2 O4 1.96403 -0.84107 1.45618 2.72502 1 Fe1 3.20213 1.68168 0.00027 2.72502 1 Fe1 3.20216 -0.84056 -1.45654 2.72502 1 Fe1 3.20216 0.00000 0.00000 -3.45328 1 Fe3 3.45328 0.02962 2.96367 -1.83798 1 Fe1 3.48746 -2.58143 -1.45624 -1.83798 1 Fe1 3.48749 2.55186 -1.50752 -1.83798 1 Fe1 3.48751 -2.58194 1.45648 -1.83798 1 Fe1 3.48797 2.55237 1.50776 -1.83798 1 Fe1 3.48799 0.02962 -2.96433 -1.83798 1 Fe1 3.48802 1.71130 2.96394 -0.67989 2 O2 3.48938 -3.42250 -0.00006 -0.67989 2 O2 3.48938 1.71130 -2.96406 -0.67989 2 O2 3.48948 1.71130 2.96394 1.10972 1 Fe3 3.59791 -3.42250 -0.00006 1.10972 1 Fe3 3.59791 1.71130 -2.96406 1.10972 1 Fe3 3.59801 0.97219 1.68382 -3.26985 2 O4 3.80425 -1.94432 -0.00003 -3.26985 2 O4 3.80425 0.97219 -1.68388 -3.26985 2 O4 3.80427 0.00000 0.00000 3.88311 2 O2 3.88311 -1.71125 2.96397 1.88634 2 O1 3.90791 3.42255 -0.00003 1.88634 2 O1 3.90796 -1.71125 -2.96403 1.88634 2 O1 3.90796 END