* Atoms written by and copyright (c) Bruce Ravel, 1998-2001 * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * * total mu = 1879.75 cm^-1, delta_mu = 401.65 cm^-1 * specific gravity = 5.398 * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * * Normalization correction: 0.00067 ang^2 * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * HOLE 1 1.0 * Mn K edge (6539.0 eV), second number is S0^2 * mphase,mpath,mfeff,mchi CONTROL 1 1 1 1 1 1 PRINT 0 0 0 1 0 3 RMAX 7.0 *CRITERIA curved plane CRITERIA 4 10 *DEBYE temp debye-temp NLEG 4 POTENTIALS * ipot Z element 0 19 K 1 19 K 2 17 Cl 3 8 O ATOMS * this list contains 91 atoms * x y z ipot tag distance 0.00000 0.00000 0.00000 0 K 0.00000 -2.31580 1.66467 -0.23648 3 O_1 2.86181 -2.31580 -1.66467 -0.23648 3 O_1 2.86181 0.06738 0.00000 -2.86896 3 O_2 2.86975 2.16685 0.00000 1.89112 3 O_3 2.87603 2.11720 1.66467 -1.03152 3 O_4 2.88404 2.11720 -1.66467 -1.03152 3 O_4 2.88404 -0.89192 1.16833 2.59548 3 O_5 2.98279 -0.89192 -1.16833 2.59548 3 O_5 2.98279 1.15790 2.83300 0.75804 3 O_6 3.15297 1.15790 -2.83300 0.75804 3 O_6 3.15297 -0.94157 2.83300 -1.73588 3 O_7 3.45336 -0.94157 -2.83300 -1.73588 3 O_7 3.45336 -1.00186 0.00000 3.43187 2 Cl_1 3.57511 2.22714 2.83300 -0.19513 2 Cl_2 3.60889 2.22714 -2.83300 -0.19513 2 Cl_2 3.60889 -2.20586 2.83300 -1.07287 2 Cl_3 3.74737 -2.20586 -2.83300 -1.07287 2 Cl_3 3.74737 -2.26615 0.00000 -3.15912 3 O_8 3.88786 -1.00186 0.00000 -3.82213 2 Cl_4 3.95126 3.43114 0.00000 2.55413 2 Cl_5 4.27742 0.06738 0.00000 4.38504 3 O_9 4.38556 3.49143 2.83300 0.46788 3 O_10 4.52050 3.49143 -2.83300 0.46788 3 O_10 4.52050 4.43300 0.00000 -1.26800 1 K_1 4.61078 -4.43300 0.00000 -1.26800 1 K_1 4.61078 -2.31580 4.00133 -0.23648 3 O_11 4.62920 -2.31580 -4.00133 -0.23648 3 O_11 4.62920 2.11720 4.00133 -1.03152 3 O_12 4.64297 2.11720 -4.00133 -1.03152 3 O_12 4.64297 -4.36562 0.00000 1.60096 3 O_13 4.64991 -2.26615 0.00000 4.09488 3 O_14 4.68012 1.22528 2.83300 3.62700 1 K_2 4.76260 1.22528 -2.83300 3.62700 1 K_2 4.76260 1.22528 2.83300 -3.62700 1 K_2 4.76260 1.22528 -2.83300 -3.62700 1 K_2 4.76260 4.50038 0.00000 1.60096 3 O_15 4.77666 -3.27510 2.83300 -2.02604 3 O_16 4.78090 -3.27510 -2.83300 -2.02604 3 O_16 4.78090 -0.89192 1.16833 -4.65852 3 O_17 4.88491 -0.89192 -1.16833 -4.65852 3 O_17 4.88491 -3.20772 2.83300 2.35900 1 K_3 4.88674 -3.20772 -2.83300 2.35900 1 K_3 4.88674 3.54108 1.16833 3.39052 3 O_18 5.03983 3.54108 -1.16833 3.39052 3 O_18 5.03983 -0.89192 4.49767 2.59548 3 O_19 5.26888 -0.89192 -4.49767 2.59548 3 O_19 5.26888 3.54108 1.16833 -3.86348 3 O_20 5.36942 3.54108 -1.16833 -3.86348 3 O_20 5.36942 0.00000 5.66600 0.00000 1 K_4 5.66600 0.00000 -5.66600 0.00000 1 K_4 5.66600 2.16685 0.00000 -5.36288 3 O_21 5.78409 3.43114 0.00000 -4.69987 2 Cl_6 5.81906 -5.43486 0.00000 2.55413 2 Cl_7 6.00510 -5.37457 2.83300 0.46788 3 O_22 6.09350 -5.37457 -2.83300 0.46788 3 O_22 6.09350 -0.94157 2.83300 5.51812 3 O_23 6.27392 -0.94157 -2.83300 5.51812 3 O_23 6.27392 0.06738 5.66600 -2.86896 3 O_24 6.35130 0.06738 -5.66600 -2.86896 3 O_24 6.35130 2.16685 5.66600 1.89112 3 O_25 6.35414 2.16685 -5.66600 1.89112 3 O_25 6.35414 -5.32492 1.16833 3.39052 3 O_26 6.41992 -5.32492 -1.16833 3.39052 3 O_26 6.41992 -3.20772 2.83300 -4.89500 1 K_5 6.50203 -3.20772 -2.83300 -4.89500 1 K_5 6.50203 -0.89192 4.49767 -4.65852 3 O_27 6.53654 -0.89192 -4.49767 -4.65852 3 O_27 6.53654 5.59090 2.83300 -2.02604 3 O_28 6.58702 5.59090 -2.83300 -2.02604 3 O_28 6.58702 3.54108 4.49767 3.39052 3 O_29 6.65311 3.54108 -4.49767 3.39052 3 O_29 6.65311 -5.32492 1.16833 -3.86348 3 O_30 6.68178 -5.32492 -1.16833 -3.86348 3 O_30 6.68178 -1.00186 5.66600 3.43187 2 Cl_8 6.69963 -1.00186 -5.66600 3.43187 2 Cl_8 6.69963 5.65828 2.83300 2.35900 1 K_6 6.75329 5.65828 -2.83300 2.35900 1 K_6 6.75329 6.55020 1.66467 -0.23648 3 O_31 6.76256 6.55020 -1.66467 -0.23648 3 O_31 6.76256 2.11720 1.66467 6.22248 3 O_32 6.78033 2.11720 -1.66467 6.22248 3 O_32 6.78033 -3.27510 2.83300 5.22796 3 O_33 6.78850 -3.27510 -2.83300 5.22796 3 O_33 6.78850 -2.26615 5.66600 -3.15912 3 O_34 6.87161 -2.26615 -5.66600 -3.15912 3 O_34 6.87161 3.54108 4.49767 -3.86348 3 O_35 6.90614 3.54108 -4.49767 -3.86348 3 O_35 6.90614 -1.00186 5.66600 -3.82213 2 Cl_9 6.90767 -1.00186 -5.66600 -3.82213 2 Cl_9 6.90767 -6.69915 0.00000 1.89112 3 O_36 6.96096 END *%# Input-mode Time-stamp: <2004/10/22 13:34:45 bruce> *!!&& Local Variables: *!!&& input-program-name: "feff" *!!&& End: