* This feff6 input file was generated by Atoms 3.0.1 * Atoms written by and copyright (c) Bruce Ravel, 1998-2001 * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * * total mu*x=1: 3.89 microns, unit edge step: 21.71 microns * specific gravity = 2.164 * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * * Normalization correction: 0.00105 ang^2 * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * * ----------------------------------------------------------------- * The following crystallographic data were used: * * title Halite * space = F m -3 m * a = 5.64010 b = 5.64010 c = 5.64010 * alpha = 90.0 beta = 90.0 gamma = 90.0 * core = Cl edge = K * atoms * ! elem x y z tag occ * Na 0.00000 0.00000 0.00000 Na 1.00000 * Cl 0.50000 0.50000 0.50000 Cl 1.00000 * ----------------------------------------------------------------- TITLE Halite HOLE 1 1.0 * Cl K edge (2822.0 eV), second number is S0^2 * mphase,mpath,mfeff,mchi CONTROL 1 1 1 1 PRINT 1 0 0 0 RMAX 8.0 *CRITERIA curved plane *DEBYE temp debye-temp NLEG 4 POTENTIALS * ipot Z element 0 17 Cl 1 11 Na 2 17 Cl ATOMS * this list contains 93 atoms * x y z ipot tag distance 0.00000 0.00000 0.00000 0 Cl 0.00000 2.82005 0.00000 0.00000 1 Na_1 2.82005 -2.82005 0.00000 0.00000 1 Na_1 2.82005 0.00000 2.82005 0.00000 1 Na_1 2.82005 0.00000 -2.82005 0.00000 1 Na_1 2.82005 0.00000 0.00000 2.82005 1 Na_1 2.82005 0.00000 0.00000 -2.82005 1 Na_1 2.82005 2.82005 2.82005 0.00000 2 Cl_1 3.98815 -2.82005 2.82005 0.00000 2 Cl_1 3.98815 2.82005 -2.82005 0.00000 2 Cl_1 3.98815 -2.82005 -2.82005 0.00000 2 Cl_1 3.98815 2.82005 0.00000 2.82005 2 Cl_1 3.98815 -2.82005 0.00000 2.82005 2 Cl_1 3.98815 0.00000 2.82005 2.82005 2 Cl_1 3.98815 0.00000 -2.82005 2.82005 2 Cl_1 3.98815 2.82005 0.00000 -2.82005 2 Cl_1 3.98815 -2.82005 0.00000 -2.82005 2 Cl_1 3.98815 0.00000 2.82005 -2.82005 2 Cl_1 3.98815 0.00000 -2.82005 -2.82005 2 Cl_1 3.98815 2.82005 2.82005 2.82005 1 Na_2 4.88447 -2.82005 2.82005 2.82005 1 Na_2 4.88447 2.82005 -2.82005 2.82005 1 Na_2 4.88447 -2.82005 -2.82005 2.82005 1 Na_2 4.88447 2.82005 2.82005 -2.82005 1 Na_2 4.88447 -2.82005 2.82005 -2.82005 1 Na_2 4.88447 2.82005 -2.82005 -2.82005 1 Na_2 4.88447 -2.82005 -2.82005 -2.82005 1 Na_2 4.88447 5.64010 0.00000 0.00000 2 Cl_2 5.64010 -5.64010 0.00000 0.00000 2 Cl_2 5.64010 0.00000 5.64010 0.00000 2 Cl_2 5.64010 0.00000 -5.64010 0.00000 2 Cl_2 5.64010 0.00000 0.00000 5.64010 2 Cl_2 5.64010 0.00000 0.00000 -5.64010 2 Cl_2 5.64010 5.64010 2.82005 0.00000 1 Na_3 6.30582 -5.64010 2.82005 0.00000 1 Na_3 6.30582 2.82005 5.64010 0.00000 1 Na_3 6.30582 -2.82005 5.64010 0.00000 1 Na_3 6.30582 5.64010 -2.82005 0.00000 1 Na_3 6.30582 -5.64010 -2.82005 0.00000 1 Na_3 6.30582 2.82005 -5.64010 0.00000 1 Na_3 6.30582 -2.82005 -5.64010 0.00000 1 Na_3 6.30582 5.64010 0.00000 2.82005 1 Na_3 6.30582 -5.64010 0.00000 2.82005 1 Na_3 6.30582 0.00000 5.64010 2.82005 1 Na_3 6.30582 0.00000 -5.64010 2.82005 1 Na_3 6.30582 2.82005 0.00000 5.64010 1 Na_3 6.30582 -2.82005 0.00000 5.64010 1 Na_3 6.30582 0.00000 2.82005 5.64010 1 Na_3 6.30582 0.00000 -2.82005 5.64010 1 Na_3 6.30582 5.64010 0.00000 -2.82005 1 Na_3 6.30582 -5.64010 0.00000 -2.82005 1 Na_3 6.30582 0.00000 5.64010 -2.82005 1 Na_3 6.30582 0.00000 -5.64010 -2.82005 1 Na_3 6.30582 2.82005 0.00000 -5.64010 1 Na_3 6.30582 -2.82005 0.00000 -5.64010 1 Na_3 6.30582 0.00000 2.82005 -5.64010 1 Na_3 6.30582 0.00000 -2.82005 -5.64010 1 Na_3 6.30582 5.64010 2.82005 2.82005 2 Cl_3 6.90768 -5.64010 2.82005 2.82005 2 Cl_3 6.90768 2.82005 5.64010 2.82005 2 Cl_3 6.90768 -2.82005 5.64010 2.82005 2 Cl_3 6.90768 5.64010 -2.82005 2.82005 2 Cl_3 6.90768 -5.64010 -2.82005 2.82005 2 Cl_3 6.90768 2.82005 -5.64010 2.82005 2 Cl_3 6.90768 -2.82005 -5.64010 2.82005 2 Cl_3 6.90768 2.82005 2.82005 5.64010 2 Cl_3 6.90768 -2.82005 2.82005 5.64010 2 Cl_3 6.90768 2.82005 -2.82005 5.64010 2 Cl_3 6.90768 -2.82005 -2.82005 5.64010 2 Cl_3 6.90768 5.64010 2.82005 -2.82005 2 Cl_3 6.90768 -5.64010 2.82005 -2.82005 2 Cl_3 6.90768 2.82005 5.64010 -2.82005 2 Cl_3 6.90768 -2.82005 5.64010 -2.82005 2 Cl_3 6.90768 5.64010 -2.82005 -2.82005 2 Cl_3 6.90768 -5.64010 -2.82005 -2.82005 2 Cl_3 6.90768 2.82005 -5.64010 -2.82005 2 Cl_3 6.90768 -2.82005 -5.64010 -2.82005 2 Cl_3 6.90768 2.82005 2.82005 -5.64010 2 Cl_3 6.90768 -2.82005 2.82005 -5.64010 2 Cl_3 6.90768 2.82005 -2.82005 -5.64010 2 Cl_3 6.90768 -2.82005 -2.82005 -5.64010 2 Cl_3 6.90768 5.64010 5.64010 0.00000 2 Cl_4 7.97631 -5.64010 5.64010 0.00000 2 Cl_4 7.97631 5.64010 -5.64010 0.00000 2 Cl_4 7.97631 -5.64010 -5.64010 0.00000 2 Cl_4 7.97631 5.64010 0.00000 5.64010 2 Cl_4 7.97631 -5.64010 0.00000 5.64010 2 Cl_4 7.97631 0.00000 5.64010 5.64010 2 Cl_4 7.97631 0.00000 -5.64010 5.64010 2 Cl_4 7.97631 5.64010 0.00000 -5.64010 2 Cl_4 7.97631 -5.64010 0.00000 -5.64010 2 Cl_4 7.97631 0.00000 5.64010 -5.64010 2 Cl_4 7.97631 0.00000 -5.64010 -5.64010 2 Cl_4 7.97631 END