* FEFF8 input file generated 2025-06-20 05:03:19 * larixite 2025.5.0 * pymatgetn 2025.1.9 TITLE Formula: ZnO TITLE SpaceGroup: P6_3mc TITLE Mineral Name: zincite TITLE CIF Source: AmMin Crystal Structure DB, id=11555 TITLE Publication: Crystal Structures 1 [85:237] (1963) TITLE Authors: Wyckoff R W G TITLE Cell Parameter lengths (Ang): a=3.2495, b=3.2495, c=5.2069 TITLE Cell Parameter angles (deg): alpha=90.0, beta=90.0, gamma=120.0 TITLE Cell Volume (Ang^3): 47.615 TITLE Crystal Density (gr/cm^3): 5.677 * * crystallographic sites: * To change the absorber site, re-run using `absorber_site` * with the corresponding site index (counting from 1) * site X Y Z Wyckoff species * 1 0.33333 0.66667 0.00000 2b Zn <- absorber * 2 0.33333 0.66667 0.34500 2b O * * edge energy = eV EDGE K S02 1.0 * pot xsph fms paths genfmt ff2chi CONTROL 1 1 1 1 1 1 PRINT 1 0 0 0 0 3 *** ixc=0 means to use Hedin-Lundqvist * ixc [ Vr Vi ] EXCHANGE 0 RPATH 7.00 EXAFS 20 NLEG 6 * POLARIZATION 0 0 0 * r_scf [ l_scf n_scf ca ] *SCF 5.0 * emin emax eimag *LDOS -30 20 0.1 POTENTIALS * ipot z tag 0 30 Zn 1 8 O 2 30 Zn ATOMS * x y z ipot tag distance site_info 0.00000 0.00000 0.00000 0 Zn 0.00000 * Zn_1 0.00000 0.00000 1.79638 1 O 1.79638 * O_2 -1.62475 -0.93805 -0.80707 1 O 2.04233 * O_2 1.62475 -0.93805 -0.80707 1 O 2.04233 * O_2 0.00000 1.87610 -0.80707 1 O 2.04233 * O_2 0.00000 1.87610 -2.60345 2 Zn 3.20900 * Zn_1 -1.62475 -0.93805 -2.60345 2 Zn 3.20900 * Zn_1 -1.62475 -0.93805 2.60345 2 Zn 3.20900 * Zn_1 1.62475 -0.93805 -2.60345 2 Zn 3.20900 * Zn_1 1.62475 -0.93805 2.60345 2 Zn 3.20900 * Zn_1 0.00000 1.87610 2.60345 2 Zn 3.20900 * Zn_1 3.24950 0.00000 0.00000 2 Zn 3.24950 * Zn_1 -1.62475 2.81415 0.00000 2 Zn 3.24950 * Zn_1 1.62475 -2.81415 -0.00000 2 Zn 3.24950 * Zn_1 -3.24950 0.00000 -0.00000 2 Zn 3.24950 * Zn_1 -1.62475 -2.81415 -0.00000 2 Zn 3.24950 * Zn_1 1.62475 2.81415 0.00000 2 Zn 3.24950 * Zn_1 0.00000 0.00000 -3.41052 1 O 3.41052 * O_2 3.24950 0.00000 1.79638 1 O 3.71298 * O_2 -1.62475 2.81415 1.79638 1 O 3.71298 * O_2 1.62475 -2.81415 1.79638 1 O 3.71298 * O_2 -3.24950 0.00000 1.79638 1 O 3.71298 * O_2 -1.62475 -2.81415 1.79638 1 O 3.71298 * O_2 1.62475 2.81415 1.79638 1 O 3.71298 * O_2 -3.24950 1.87610 -0.80707 1 O 3.83802 * O_2 -0.00000 -3.75220 -0.80707 1 O 3.83802 * O_2 3.24950 1.87610 -0.80707 1 O 3.83802 * O_2 -3.24950 1.87610 -2.60345 2 Zn 4.56694 * Zn_1 -3.24950 1.87610 2.60345 2 Zn 4.56694 * Zn_1 -0.00000 -3.75220 -2.60345 2 Zn 4.56694 * Zn_1 -0.00000 -3.75220 2.60345 2 Zn 4.56694 * Zn_1 3.24950 1.87610 -2.60345 2 Zn 4.56694 * Zn_1 3.24950 1.87610 2.60345 2 Zn 4.56694 * Zn_1 -1.62475 2.81415 -3.41052 1 O 4.71072 * O_2 3.24950 0.00000 -3.41052 1 O 4.71072 * O_2 -1.62475 -2.81415 -3.41052 1 O 4.71072 * O_2 -3.24950 0.00000 -3.41052 1 O 4.71072 * O_2 1.62475 -2.81415 -3.41052 1 O 4.71072 * O_2 1.62475 2.81415 -3.41052 1 O 4.71072 * O_2 -1.62475 -0.93805 4.39983 1 O 4.78312 * O_2 1.62475 -0.93805 4.39983 1 O 4.78312 * O_2 0.00000 1.87610 4.39983 1 O 4.78312 * O_2 -4.87425 -0.93805 -0.80707 1 O 5.02888 * O_2 4.87425 -0.93805 -0.80707 1 O 5.02888 * O_2 3.24950 -3.75220 -0.80707 1 O 5.02888 * O_2 -1.62475 4.69025 -0.80707 1 O 5.02888 * O_2 -3.24950 -3.75220 -0.80707 1 O 5.02888 * O_2 1.62475 4.69025 -0.80707 1 O 5.02888 * O_2 0.00000 0.00000 -5.20690 2 Zn 5.20690 * Zn_1 0.00000 0.00000 5.20690 2 Zn 5.20690 * Zn_1 -4.87425 -0.93805 -2.60345 2 Zn 5.60502 * Zn_1 -4.87425 -0.93805 2.60345 2 Zn 5.60502 * Zn_1 4.87425 -0.93805 -2.60345 2 Zn 5.60502 * Zn_1 -3.24950 -3.75220 -2.60345 2 Zn 5.60502 * Zn_1 -3.24950 -3.75220 2.60345 2 Zn 5.60502 * Zn_1 -1.62475 4.69025 -2.60345 2 Zn 5.60502 * Zn_1 -1.62475 4.69025 2.60345 2 Zn 5.60502 * Zn_1 3.24950 -3.75220 -2.60345 2 Zn 5.60502 * Zn_1 4.87425 -0.93805 2.60345 2 Zn 5.60502 * Zn_1 3.24950 -3.75220 2.60345 2 Zn 5.60502 * Zn_1 1.62475 4.69025 -2.60345 2 Zn 5.60502 * Zn_1 1.62475 4.69025 2.60345 2 Zn 5.60502 * Zn_1 -4.87425 2.81415 -0.00000 2 Zn 5.62830 * Zn_1 4.87425 -2.81415 0.00000 2 Zn 5.62830 * Zn_1 0.00000 5.62830 0.00000 2 Zn 5.62830 * Zn_1 -4.87425 -2.81415 -0.00000 2 Zn 5.62830 * Zn_1 4.87425 2.81415 0.00000 2 Zn 5.62830 * Zn_1 -0.00000 -5.62830 -0.00000 2 Zn 5.62830 * Zn_1 -3.24950 1.87610 4.39983 1 O 5.78252 * O_2 -0.00000 -3.75220 4.39983 1 O 5.78252 * O_2 3.24950 1.87610 4.39983 1 O 5.78252 * O_2 -4.87425 2.81415 1.79638 1 O 5.90802 * O_2 4.87425 -2.81415 1.79638 1 O 5.90802 * O_2 0.00000 5.62830 1.79638 1 O 5.90802 * O_2 -4.87425 -2.81415 1.79638 1 O 5.90802 * O_2 -0.00000 -5.62830 1.79638 1 O 5.90802 * O_2 4.87425 2.81415 1.79638 1 O 5.90802 * O_2 -1.62475 2.81415 -5.20690 2 Zn 6.13768 * Zn_1 -1.62475 2.81415 5.20690 2 Zn 6.13768 * Zn_1 1.62475 -2.81415 -5.20690 2 Zn 6.13768 * Zn_1 1.62475 -2.81415 5.20690 2 Zn 6.13768 * Zn_1 1.62475 2.81415 -5.20690 2 Zn 6.13768 * Zn_1 3.24950 0.00000 -5.20690 2 Zn 6.13768 * Zn_1 3.24950 0.00000 5.20690 2 Zn 6.13768 * Zn_1 -1.62475 -2.81415 -5.20690 2 Zn 6.13768 * Zn_1 -1.62475 -2.81415 5.20690 2 Zn 6.13768 * Zn_1 -3.24950 0.00000 -5.20690 2 Zn 6.13768 * Zn_1 -3.24950 0.00000 5.20690 2 Zn 6.13768 * Zn_1 1.62475 2.81415 5.20690 2 Zn 6.13768 * Zn_1 -1.62475 -0.93805 -6.01397 1 O 6.29981 * O_2 1.62475 -0.93805 -6.01397 1 O 6.29981 * O_2 0.00000 1.87610 -6.01397 1 O 6.29981 * O_2 -3.24950 5.62830 0.00000 2 Zn 6.49900 * Zn_1 6.49900 0.00000 0.00000 2 Zn 6.49900 * Zn_1 -6.49900 0.00000 -0.00000 2 Zn 6.49900 * Zn_1 3.24950 -5.62830 -0.00000 2 Zn 6.49900 * Zn_1 3.24950 5.62830 0.00000 2 Zn 6.49900 * Zn_1 -3.24950 -5.62830 -0.00000 2 Zn 6.49900 * Zn_1 -4.87425 2.81415 -3.41052 1 O 6.58099 * O_2 4.87425 -2.81415 -3.41052 1 O 6.58099 * O_2 0.00000 5.62830 -3.41052 1 O 6.58099 * O_2 4.87425 2.81415 -3.41052 1 O 6.58099 * O_2 -4.87425 -2.81415 -3.41052 1 O 6.58099 * O_2 -0.00000 -5.62830 -3.41052 1 O 6.58099 * O_2 -4.87425 -0.93805 4.39983 1 O 6.63301 * O_2 4.87425 -0.93805 4.39983 1 O 6.63301 * O_2 3.24950 -3.75220 4.39983 1 O 6.63301 * O_2 -3.24950 -3.75220 4.39983 1 O 6.63301 * O_2 -1.62475 4.69025 4.39983 1 O 6.63301 * O_2 1.62475 4.69025 4.39983 1 O 6.63301 * O_2 -3.24950 5.62830 1.79638 1 O 6.74270 * O_2 6.49900 0.00000 1.79638 1 O 6.74270 * O_2 -6.49900 0.00000 1.79638 1 O 6.74270 * O_2 3.24950 -5.62830 1.79638 1 O 6.74270 * O_2 3.24950 5.62830 1.79638 1 O 6.74270 * O_2 -3.24950 -5.62830 1.79638 1 O 6.74270 * O_2 -4.87425 4.69025 -0.80707 1 O 6.81235 * O_2 -6.49900 1.87610 -0.80707 1 O 6.81235 * O_2 1.62475 -6.56635 -0.80707 1 O 6.81235 * O_2 -1.62475 -6.56635 -0.80707 1 O 6.81235 * O_2 6.49900 1.87610 -0.80707 1 O 6.81235 * O_2 4.87425 4.69025 -0.80707 1 O 6.81235 * O_2 * END