TITLE ... HOLE 1 1.0 * Cd K edge (26711.0 eV), second number is S0^2 * mphase,mpath,mfeff,mchi CONTROL 1 1 1 1 PRINT 1 0 0 0 RMAX 6.0 *CRITERIA curved plane *DEBYE temp debye-temp NLEG 4 POTENTIALS * ipot Z element 0 48 Cd 1 8 O 2 15 P ATOMS * this list contains 70 atoms * x y z ipot tag distance 0.00000 0.00000 0.00000 0 Cd 2.27951 0.00000 0.00000 1 O_1 -2.27951 0.00000 0.00000 1 O_2 0.00000 2.27951 0.00000 1 O_3 0.00000 -2.27951 0.00000 1 O_4 0.00000 0.00000 2.27951 1 O_5 0.00000 0.00000 -2.27951 1 O_6 3.19087 -0.108405 1.21195 2 P -3.19087 -0.108405 1.21195 2 P 0.108405 3.19087 1.21195 2 P -0.108405 -3.19087 1.21195 2 P -1.21195 -0.108405 3.19087 2 P 1.21195 -0.108405 -3.19087 2 P END