* 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: 0.12 microns, unit edge step: 0.64 microns * specific gravity = 3.490 * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * * Normalization correction: 0.00000 ang^2 * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * * ----------------------------------------------------------------- * The following crystallographic data were used: * * title BN cubic zinc sulfide structure * space = F -4 3 m * a = 3.6150 b = 3.6150 c = 3.6150 * alpha = 90.0 beta = 90.0 gamma = 90.0 * core = B edge = K * atoms * ! elem x y z tag occ * B 0.00000 0.00000 0.00000 1.00000 * N 0.25000 0.25000 0.25000 1.00000 * ----------------------------------------------------------------- TITLE BN cubic zinc sulfide structure FMS 5.1 SCF 3.1 INTERSTITIAL 0 1.54 LDOS -40 30 1.4 HOLE 1 1.0 * B K edge (188.0 eV), second number is S0^2 * pot xsph fms paths genfmt ff2chi CONTROL 1 1 1 1 1 1 PRINT 5 0 0 0 0 0 EXCHANGE 0 0.0 1.0 RPATH 1.0 XANES 4.0 POTENTIALS * ipot z label 0 5 B 1 5 B 2 7 N ATOMS * this list contains 357 atoms * x y z ipot tag distance 0.00000 0.00000 0.00000 0 B 0.00000 0.90375 0.90375 0.90375 2 N_1 1.56534 -0.90375 -0.90375 0.90375 2 N_1 1.56534 -0.90375 0.90375 -0.90375 2 N_1 1.56534 0.90375 -0.90375 -0.90375 2 N_1 1.56534 1.80750 1.80750 0.00000 1 B_1 2.55619 -1.80750 1.80750 0.00000 1 B_1 2.55619 1.80750 -1.80750 0.00000 1 B_1 2.55619 -1.80750 -1.80750 0.00000 1 B_1 2.55619 1.80750 0.00000 1.80750 1 B_1 2.55619 -1.80750 0.00000 1.80750 1 B_1 2.55619 0.00000 1.80750 1.80750 1 B_1 2.55619 0.00000 -1.80750 1.80750 1 B_1 2.55619 1.80750 0.00000 -1.80750 1 B_1 2.55619 -1.80750 0.00000 -1.80750 1 B_1 2.55619 0.00000 1.80750 -1.80750 1 B_1 2.55619 0.00000 -1.80750 -1.80750 1 B_1 2.55619 -2.71125 0.90375 0.90375 2 N_2 2.99740 -0.90375 2.71125 0.90375 2 N_2 2.99740 2.71125 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