* This feff.inp file generated by ATOMS, version 2.45 * ATOMS written by Bruce Ravel and copyright of The Univ. of Washington, 1994 * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * * total mu = 54538.1 cm^-1, delta mu = 54535.4 cm^-1 * specific gravity = 3.490, cluster contains 357 atoms. * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * * mcmaster corrections: 0.01547 ang^2 and 0.111E-03 ang^4 * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * TITLE BN cubic zinc sulfide structure FMS 5.1 SCF 3.1 INTERSTITIAL 0 1.54 LDOS -40 30 1.3 HOLE 1 1.0 1=k edge, s0^2=1.0 * mphase,mpath,mfeff,mchi CONTROL 1 1 1 1 1 1 PRINT 5 0 0 0 0 0 EXCHANGE 0 0.0 1.0 RPATH 1.000 XANES 4.0 POTENTIALS * ipot z label 0 5 B 2 2 1 7 N 2 2 2 5 B 2 2 ATOMS 0.0000 0.0000 0.0000 0 B 0.0000 -0.9038 -0.9038 0.9038 1 N1 1.5653 -0.9038 0.9038 -0.9038 1 N1 1.5653 0.9038 -0.9038 -0.9038 1 N1 1.5653 0.9038 0.9038 0.9038 1 N1 1.5653 -1.8075 0.0000 -1.8075 2 B1 2.5562 0.0000 1.8075 1.8075 2 B1 2.5562 -1.8075 1.8075 0.0000 2 B1 2.5562 0.0000 1.8075 -1.8075 2 B1 2.5562 1.8075 1.8075 0.0000 2 B1 2.5562 1.8075 0.0000 1.8075 2 B1 2.5562 1.8075 0.0000 -1.8075 2 B1 2.5562 -1.8075 -1.8075 0.0000 2 B1 2.5562 -1.8075 0.0000 1.8075 2 B1 2.5562 0.0000 -1.8075 1.8075 2 B1 2.5562 1.8075 -1.8075 0.0000 2 B1 2.5562 0.0000 -1.8075 -1.8075 2 B1 2.5562 0.9038 -2.7113 0.9038 1 N1 2.9974 2.7113 -0.9038 0.9038 1 N1 2.9974 -2.7113 -0.9038 -0.9038 1 N1 2.9974 -0.9038 -0.9038 -2.7113 1 N1 2.9974 -0.9038 -2.7113 -0.9038 1 N1 2.9974 -2.7113 0.9038 0.9038 1 N1 2.9974 -0.9038 2.7113 0.9038 1 N1 2.9974 2.7113 0.9038 -0.9038 1 N1 2.9974 0.9038 -0.9038 2.7113 1 N1 2.9974 0.9038 2.7113 -0.9038 1 N1 2.9974 -0.9038 0.9038 2.7113 1 N1 2.9974 0.9038 0.9038 -2.7113 1 N1 2.9974 0.0000 3.6150 0.0000 2 B1 3.6150 3.6150 0.0000 0.0000 2 B1 3.6150 0.0000 -3.6150 0.0000 2 B1 3.6150 0.0000 0.0000 3.6150 2 B1 3.6150 0.0000 0.0000 -3.6150 2 B1 3.6150 -3.6150 0.0000 0.0000 2 B1 3.6150 -2.7113 0.9038 -2.7113 1 N1 3.9394 -0.9038 -2.7113 2.7113 1 N1 3.9394 2.7113 2.7113 0.9038 1 N1 3.9394 2.7113 0.9038 2.7113 1 N1 3.9394 0.9038 -2.7113 -2.7113 1 N1 3.9394 -2.7113 -2.7113 0.9038 1 N1 3.9394 2.7113 -0.9038 -2.7113 1 N1 3.9394 0.9038 2.7113 2.7113 1 N1 3.9394 2.7113 -2.7113 -0.9038 1 N1 3.9394 -2.7113 -0.9038 2.7113 1 N1 3.9394 -0.9038 2.7113 -2.7113 1 N1 3.9394 -2.7113 2.7113 -0.9038 1 N1 3.9394 -1.8075 -3.6150 -1.8075 2 B1 4.4275 -1.8075 -1.8075 -3.6150 2 B1 4.4275 -3.6150 -1.8075 1.8075 2 B1 4.4275 3.6150 -1.8075 1.8075 2 B1 4.4275 1.8075 -3.6150 1.8075 2 B1 4.4275 1.8075 -3.6150 -1.8075 2 B1 4.4275 -1.8075 3.6150 -1.8075 2 B1 4.4275 -1.8075 1.8075 -3.6150 2 B1 4.4275 3.6150 1.8075 -1.8075 2 B1 4.4275 -3.6150 -1.8075 -1.8075 2 B1 4.4275 3.6150 1.8075 1.8075 2 B1 4.4275 -1.8075 -3.6150 1.8075 2 B1 4.4275 1.8075 1.8075 -3.6150 2 B1 4.4275 -1.8075 -1.8075 3.6150 2 B1 4.4275 -3.6150 1.8075 1.8075 2 B1 4.4275 3.6150 -1.8075 -1.8075 2 B1 4.4275 -3.6150 1.8075 -1.8075 2 B1 4.4275 1.8075 3.6150 1.8075 2 B1 4.4275 -1.8075 1.8075 3.6150 2 B1 4.4275 -1.8075 3.6150 1.8075 2 B1 4.4275 1.8075 -1.8075 3.6150 2 B1 4.4275 1.8075 3.6150 -1.8075 2 B1 4.4275 1.8075 -1.8075 -3.6150 2 B1 4.4275 1.8075 1.8075 3.6150 2 B1 4.4275 -2.7113 2.7113 2.7113 1 N1 4.6960 2.7113 2.7113 -2.7113 1 N1 4.6960 -2.7113 -2.7113 -2.7113 1 N1 4.6960 2.7113 -2.7113 2.7113 1 N1 4.6960 -0.9038 -0.9038 4.5188 1 N1 4.6960 -0.9038 0.9038 -4.5188 1 N1 4.6960 0.9038 -4.5188 -0.9038 1 N1 4.6960 -0.9038 -4.5188 0.9038 1 N1 4.6960 0.9038 4.5188 0.9038 1 N1 4.6960 -4.5188 -0.9038 0.9038 1 N1 4.6960 0.9038 0.9038 4.5188 1 N1 4.6960 4.5188 -0.9038 -0.9038 1 N1 4.6960 0.9038 -0.9038 -4.5188 1 N1 4.6960 -4.5188 0.9038 -0.9038 1 N1 4.6960 4.5188 0.9038 0.9038 1 N1 4.6960 -0.9038 4.5188 -0.9038 1 N1 4.6960 -3.6150 0.0000 -3.6150 2 B1 5.1124 -3.6150 -3.6150 0.0000 2 B1 5.1124 3.6150 -3.6150 0.0000 2 B1 5.1124 0.0000 -3.6150 -3.6150 2 B1 5.1124 0.0000 -3.6150 3.6150 2 B1 5.1124 -3.6150 3.6150 0.0000 2 B1 5.1124 0.0000 3.6150 3.6150 2 B1 5.1124 -3.6150 0.0000 3.6150 2 B1 5.1124 3.6150 0.0000 -3.6150 2 B1 5.1124 3.6150 3.6150 0.0000 2 B1 5.1124 0.0000 3.6150 -3.6150 2 B1 5.1124 3.6150 0.0000 3.6150 2 B1 5.1124 -4.5188 2.7113 0.9038 1 N1 5.3467 2.7113 0.9038 -4.5188 1 N1 5.3467 0.9038 -2.7113 4.5188 1 N1 5.3467 -4.5188 0.9038 2.7113 1 N1 5.3467 -2.7113 -0.9038 -4.5188 1 N1 5.3467 4.5188 -0.9038 2.7113 1 N1 5.3467 0.9038 -4.5188 2.7113 1 N1 5.3467 -2.7113 4.5188 0.9038 1 N1 5.3467 -0.9038 -2.7113 -4.5188 1 N1 5.3467 4.5188 2.7113 -0.9038 1 N1 5.3467 4.5188 -2.7113 0.9038 1 N1 5.3467 0.9038 2.7113 -4.5188 1 N1 5.3467 2.7113 -0.9038 4.5188 1 N1 5.3467 -0.9038 2.7113 4.5188 1 N1 5.3467 -2.7113 0.9038 4.5188 1 N1 5.3467 4.5188 0.9038 -2.7113 1 N1 5.3467 -4.5188 -0.9038 -2.7113 1 N1 5.3467 2.7113 4.5188 -0.9038 1 N1 5.3467 0.9038 4.5188 -2.7113 1 N1 5.3467 -0.9038 4.5188 2.7113 1 N1 5.3467 2.7113 -4.5188 0.9038 1 N1 5.3467 -2.7113 -4.5188 -0.9038 1 N1 5.3467 -4.5188 -2.7113 -0.9038 1 N1 5.3467 -0.9038 -4.5188 -2.7113 1 N1 5.3467 1.8075 0.0000 5.4225 2 B1 5.7158 0.0000 1.8075 5.4225 2 B1 5.7158 -5.4225 0.0000 -1.8075 2 B1 5.7158 0.0000 1.8075 -5.4225 2 B1 5.7158 -1.8075 0.0000 -5.4225 2 B1 5.7158 0.0000 -1.8075 5.4225 2 B1 5.7158 5.4225 0.0000 1.8075 2 B1 5.7158 0.0000 -5.4225 -1.8075 2 B1 5.7158 0.0000 -1.8075 -5.4225 2 B1 5.7158 -5.4225 1.8075 0.0000 2 B1 5.7158 1.8075 -5.4225 0.0000 2 B1 5.7158 5.4225 0.0000 -1.8075 2 B1 5.7158 0.0000 -5.4225 1.8075 2 B1 5.7158 1.8075 0.0000 -5.4225 2 B1 5.7158 -5.4225 0.0000 1.8075 2 B1 5.7158 -1.8075 5.4225 0.0000 2 B1 5.7158 -1.8075 -5.4225 0.0000 2 B1 5.7158 1.8075 5.4225 0.0000 2 B1 5.7158 5.4225 -1.8075 0.0000 2 B1 5.7158 0.0000 5.4225 1.8075 2 B1 5.7158 -1.8075 0.0000 5.4225 2 B1 5.7158 0.0000 5.4225 -1.8075 2 B1 5.7158 5.4225 1.8075 0.0000 2 B1 5.7158 -5.4225 -1.8075 0.0000 2 B1 5.7158 -2.7113 2.7113 -4.5188 1 N1 5.9263 4.5188 -2.7113 -2.7113 1 N1 5.9263 -2.7113 -2.7113 4.5188 1 N1 5.9263 2.7113 -2.7113 -4.5188 1 N1 5.9263 4.5188 2.7113 2.7113 1 N1 5.9263 -4.5188 -2.7113 2.7113 1 N1 5.9263 2.7113 -4.5188 -2.7113 1 N1 5.9263 -2.7113 4.5188 -2.7113 1 N1 5.9263 -2.7113 -4.5188 2.7113 1 N1 5.9263 2.7113 4.5188 2.7113 1 N1 5.9263 -4.5188 2.7113 -2.7113 1 N1 5.9263 2.7113 2.7113 4.5188 1 N1 5.9263 3.6150 -3.6150 3.6150 2 B1 6.2614 -3.6150 -3.6150 -3.6150 2 B1 6.2614 3.6150 3.6150 3.6150 2 B1 6.2614 -3.6150 3.6150 3.6150 2 B1 6.2614 3.6150 -3.6150 -3.6150 2 B1 6.2614 -3.6150 3.6150 -3.6150 2 B1 6.2614 3.6150 3.6150 -3.6150 2 B1 6.2614 -3.6150 -3.6150 3.6150 2 B1 6.2614 0.9038 -6.3263 0.9038 1 N1 6.4541 6.3263 -0.9038 0.9038 1 N1 6.4541 -0.9038 -6.3263 -0.9038 1 N1 6.4541 -6.3263 -0.9038 -0.9038 1 N1 6.4541 6.3263 0.9038 -0.9038 1 N1 6.4541 -0.9038 0.9038 6.3263 1 N1 6.4541 0.9038 0.9038 -6.3263 1 N1 6.4541 -0.9038 -0.9038 -6.3263 1 N1 6.4541 -6.3263 0.9038 0.9038 1 N1 6.4541 0.9038 6.3263 -0.9038 1 N1 6.4541 -0.9038 6.3263 0.9038 1 N1 6.4541 0.9038 -0.9038 6.3263 1 N1 6.4541 -4.5188 -0.9038 4.5188 1 N1 6.4541 -4.5188 0.9038 -4.5188 1 N1 6.4541 0.9038 4.5188 4.5188 1 N1 6.4541 -0.9038 4.5188 -4.5188 1 N1 6.4541 4.5188 -0.9038 -4.5188 1 N1 6.4541 -0.9038 -4.5188 4.5188 1 N1 6.4541 -4.5188 -4.5188 0.9038 1 N1 6.4541 0.9038 -4.5188 -4.5188 1 N1 6.4541 4.5188 0.9038 4.5188 1 N1 6.4541 4.5188 -4.5188 -0.9038 1 N1 6.4541 4.5188 4.5188 0.9038 1 N1 6.4541 -4.5188 4.5188 -0.9038 1 N1 6.4541 -3.6150 -5.4225 -1.8075 2 B1 6.7630 -1.8075 -5.4225 -3.6150 2 B1 6.7630 1.8075 -5.4225 -3.6150 2 B1 6.7630 -5.4225 1.8075 -3.6150 2 B1 6.7630 5.4225 -3.6150 -1.8075 2 B1 6.7630 -3.6150 1.8075 -5.4225 2 B1 6.7630 1.8075 -3.6150 5.4225 2 B1 6.7630 -5.4225 3.6150 1.8075 2 B1 6.7630 -1.8075 -3.6150 5.4225 2 B1 6.7630 -3.6150 -1.8075 5.4225 2 B1 6.7630 -5.4225 3.6150 -1.8075 2 B1 6.7630 -5.4225 -1.8075 3.6150 2 B1 6.7630 -5.4225 -3.6150 -1.8075 2 B1 6.7630 1.8075 -3.6150 -5.4225 2 B1 6.7630 1.8075 -5.4225 3.6150 2 B1 6.7630 3.6150 5.4225 1.8075 2 B1 6.7630 3.6150 5.4225 -1.8075 2 B1 6.7630 5.4225 3.6150 1.8075 2 B1 6.7630 -5.4225 1.8075 3.6150 2 B1 6.7630 5.4225 3.6150 -1.8075 2 B1 6.7630 3.6150 1.8075 5.4225 2 B1 6.7630 5.4225 1.8075 3.6150 2 B1 6.7630 -5.4225 -1.8075 -3.6150 2 B1 6.7630 5.4225 1.8075 -3.6150 2 B1 6.7630 -1.8075 3.6150 5.4225 2 B1 6.7630 -1.8075 5.4225 3.6150 2 B1 6.7630 -5.4225 -3.6150 1.8075 2 B1 6.7630 3.6150 1.8075 -5.4225 2 B1 6.7630 3.6150 -1.8075 5.4225 2 B1 6.7630 5.4225 -1.8075 3.6150 2 B1 6.7630 -3.6150 -1.8075 -5.4225 2 B1 6.7630 5.4225 -1.8075 -3.6150 2 B1 6.7630 5.4225 -3.6150 1.8075 2 B1 6.7630 -3.6150 5.4225 1.8075 2 B1 6.7630 -1.8075 -5.4225 3.6150 2 B1 6.7630 3.6150 -1.8075 -5.4225 2 B1 6.7630 3.6150 -5.4225 1.8075 2 B1 6.7630 -1.8075 5.4225 -3.6150 2 B1 6.7630 3.6150 -5.4225 -1.8075 2 B1 6.7630 -1.8075 -3.6150 -5.4225 2 B1 6.7630 -1.8075 3.6150 -5.4225 2 B1 6.7630 1.8075 3.6150 5.4225 2 B1 6.7630 1.8075 5.4225 3.6150 2 B1 6.7630 -3.6150 -5.4225 1.8075 2 B1 6.7630 -3.6150 5.4225 -1.8075 2 B1 6.7630 -3.6150 1.8075 5.4225 2 B1 6.7630 1.8075 5.4225 -3.6150 2 B1 6.7630 1.8075 3.6150 -5.4225 2 B1 6.7630 -4.5188 2.7113 4.5188 1 N1 6.9418 -4.5188 -4.5188 -2.7113 1 N1 6.9418 -2.7113 4.5188 4.5188 1 N1 6.9418 -4.5188 4.5188 2.7113 1 N1 6.9418 4.5188 -4.5188 2.7113 1 N1 6.9418 2.7113 4.5188 -4.5188 1 N1 6.9418 -4.5188 -2.7113 -4.5188 1 N1 6.9418 4.5188 2.7113 -4.5188 1 N1 6.9418 2.7113 -4.5188 4.5188 1 N1 6.9418 -2.7113 -4.5188 -4.5188 1 N1 6.9418 4.5188 4.5188 -2.7113 1 N1 6.9418 4.5188 -2.7113 4.5188 1 N1 6.9418 -6.3263 -2.7113 0.9038 1 N1 6.9418 6.3263 2.7113 0.9038 1 N1 6.9418 -2.7113 -0.9038 6.3263 1 N1 6.9418 6.3263 0.9038 2.7113 1 N1 6.9418 0.9038 -6.3263 -2.7113 1 N1 6.9418 -0.9038 -2.7113 6.3263 1 N1 6.9418 0.9038 2.7113 6.3263 1 N1 6.9418 2.7113 6.3263 0.9038 1 N1 6.9418 0.9038 6.3263 2.7113 1 N1 6.9418 2.7113 -6.3263 -0.9038 1 N1 6.9418 -6.3263 2.7113 -0.9038 1 N1 6.9418 -2.7113 -6.3263 0.9038 1 N1 6.9418 -0.9038 -6.3263 2.7113 1 N1 6.9418 -6.3263 -0.9038 2.7113 1 N1 6.9418 -2.7113 0.9038 -6.3263 1 N1 6.9418 -0.9038 6.3263 -2.7113 1 N1 6.9418 -2.7113 6.3263 -0.9038 1 N1 6.9418 0.9038 -2.7113 -6.3263 1 N1 6.9418 6.3263 -0.9038 -2.7113 1 N1 6.9418 6.3263 -2.7113 -0.9038 1 N1 6.9418 2.7113 -0.9038 -6.3263 1 N1 6.9418 -0.9038 2.7113 -6.3263 1 N1 6.9418 2.7113 0.9038 6.3263 1 N1 6.9418 -6.3263 0.9038 -2.7113 1 N1 6.9418 0.0000 0.0000 -7.2300 2 B1 7.2300 7.2300 0.0000 0.0000 2 B1 7.2300 0.0000 -7.2300 0.0000 2 B1 7.2300 0.0000 7.2300 0.0000 2 B1 7.2300 -7.2300 0.0000 0.0000 2 B1 7.2300 0.0000 0.0000 7.2300 2 B1 7.2300 2.7113 2.7113 -6.3263 1 N1 7.3975 2.7113 -2.7113 6.3263 1 N1 7.3975 -6.3263 -2.7113 -2.7113 1 N1 7.3975 2.7113 -6.3263 2.7113 1 N1 7.3975 -6.3263 2.7113 2.7113 1 N1 7.3975 6.3263 2.7113 -2.7113 1 N1 7.3975 -2.7113 -2.7113 -6.3263 1 N1 7.3975 -2.7113 6.3263 2.7113 1 N1 7.3975 6.3263 -2.7113 2.7113 1 N1 7.3975 -2.7113 2.7113 6.3263 1 N1 7.3975 2.7113 6.3263 -2.7113 1 N1 7.3975 -2.7113 -6.3263 -2.7113 1 N1 7.3975 1.8075 -1.8075 -7.2300 2 B1 7.6686 1.8075 -7.2300 -1.8075 2 B1 7.6686 7.2300 -1.8075 1.8075 2 B1 7.6686 1.8075 -1.8075 7.2300 2 B1 7.6686 -1.8075 7.2300 -1.8075 2 B1 7.6686 -7.2300 1.8075 -1.8075 2 B1 7.6686 -1.8075 -1.8075 -7.2300 2 B1 7.6686 -1.8075 -7.2300 -1.8075 2 B1 7.6686 7.2300 1.8075 1.8075 2 B1 7.6686 1.8075 -7.2300 1.8075 2 B1 7.6686 -1.8075 1.8075 -7.2300 2 B1 7.6686 7.2300 1.8075 -1.8075 2 B1 7.6686 -1.8075 -1.8075 7.2300 2 B1 7.6686 -1.8075 7.2300 1.8075 2 B1 7.6686 1.8075 1.8075 -7.2300 2 B1 7.6686 1.8075 1.8075 7.2300 2 B1 7.6686 -7.2300 -1.8075 -1.8075 2 B1 7.6686 -7.2300 1.8075 1.8075 2 B1 7.6686 -7.2300 -1.8075 1.8075 2 B1 7.6686 1.8075 7.2300 1.8075 2 B1 7.6686 1.8075 7.2300 -1.8075 2 B1 7.6686 -1.8075 1.8075 7.2300 2 B1 7.6686 -1.8075 -7.2300 1.8075 2 B1 7.6686 7.2300 -1.8075 -1.8075 2 B1 7.6686 5.4225 5.4225 0.0000 2 B1 7.6686 -5.4225 0.0000 5.4225 2 B1 7.6686 0.0000 -5.4225 5.4225 2 B1 7.6686 -5.4225 5.4225 0.0000 2 B1 7.6686 -5.4225 0.0000 -5.4225 2 B1 7.6686 5.4225 0.0000 5.4225 2 B1 7.6686 0.0000 5.4225 -5.4225 2 B1 7.6686 -5.4225 -5.4225 0.0000 2 B1 7.6686 0.0000 5.4225 5.4225 2 B1 7.6686 5.4225 -5.4225 0.0000 2 B1 7.6686 5.4225 0.0000 -5.4225 2 B1 7.6686 0.0000 -5.4225 -5.4225 2 B1 7.6686 4.5188 4.5188 4.5188 1 N1 7.8267 4.5188 -4.5188 -4.5188 1 N1 7.8267 -4.5188 -4.5188 4.5188 1 N1 7.8267 -4.5188 4.5188 -4.5188 1 N1 7.8267 -6.3263 4.5188 0.9038 1 N1 7.8267 -6.3263 -4.5188 -0.9038 1 N1 7.8267 -0.9038 -4.5188 -6.3263 1 N1 7.8267 -4.5188 0.9038 6.3263 1 N1 7.8267 -4.5188 6.3263 0.9038 1 N1 7.8267 0.9038 -4.5188 6.3263 1 N1 7.8267 0.9038 -6.3263 4.5188 1 N1 7.8267 -6.3263 0.9038 4.5188 1 N1 7.8267 -4.5188 -6.3263 -0.9038 1 N1 7.8267 6.3263 4.5188 -0.9038 1 N1 7.8267 -0.9038 4.5188 6.3263 1 N1 7.8267 4.5188 6.3263 -0.9038 1 N1 7.8267 -0.9038 6.3263 4.5188 1 N1 7.8267 6.3263 0.9038 -4.5188 1 N1 7.8267 4.5188 0.9038 -6.3263 1 N1 7.8267 4.5188 -0.9038 6.3263 1 N1 7.8267 6.3263 -0.9038 4.5188 1 N1 7.8267 6.3263 -4.5188 0.9038 1 N1 7.8267 4.5188 -6.3263 0.9038 1 N1 7.8267 -4.5188 -0.9038 -6.3263 1 N1 7.8267 0.9038 6.3263 -4.5188 1 N1 7.8267 -6.3263 -0.9038 -4.5188 1 N1 7.8267 -0.9038 -6.3263 -4.5188 1 N1 7.8267 0.9038 4.5188 -6.3263 1 N1 7.8267 END