*** feff input generated by xraylarch cif2feff using pymatgen *** TITLE Structure from AMSCIFDB, AMS_ID: 11314 TITLE Mineral Name: Wustite TITLE Journal: Crystal Structures 1, pp. 85-237 (1963) TITLE Authors: Wyckoff R W G TITLE Title1: Second edition. Interscience Publishers, New York, New York TITLE Title2: rocksalt structure TITLE Formula: FeO TITLE SpaceGroup: Fm-3m TITLE # sites: 2 * crystallographics sites: note that these sites may not be unique! * using absorber at site 1 in the list below * selected as absorber=___Fe___, absorber_site=1 * index X Y Z species * 1 0.000000 0.000000 0.000000 Fe <- absorber * 2 0.500000 0.500000 0.500000 O * EDGE K S02 1.0 CONTROL 1 1 1 1 1 1 PRINT 1 0 0 0 0 3 EXAFS 20.0 NLEG 6 RPATH 7.00 *SCF 5.0 EXCHANGE 0 * POLARIZATION 0 0 0 POTENTIALS * IPOT Z Tag 0 26 Fe 1 26 Fe 2 8 O 3 82 Pb ATOMS * x y z ipot tag distance site_info 0.00000 0.00000 0.00000 0 Fe 0.00000 * Fe_1 -2.15540 0.00000 0.00000 2 O 2.15540 * O_2 0.00000 -2.15540 0.00000 2 O 2.15540 * O_2 0.00000 0.00000 -2.15540 2 O 2.15540 * O_2 0.00000 0.00000 2.15540 2 O 2.15540 * O_2 -0.00000 2.15540 0.00000 2 O 2.15540 * O_2 2.15540 0.00000 0.00000 2 O 2.15540 * O_2 -2.15540 -2.15540 0.00000 1 Fe 3.04820 * Fe_1 -2.15540 0.00000 -2.15540 1 Fe 3.04820 * Fe_1 -2.15540 0.00000 2.15540 1 Fe 3.04820 * Fe_1 -2.15540 2.15540 0.00000 3 Pb 3.04820 * Pb_1 0.00000 -2.15540 -2.15540 1 Fe 3.04820 * Fe_1 0.00000 -2.15540 2.15540 1 Fe 3.04820 * Fe_1 2.15540 -2.15540 0.00000 1 Fe 3.04820 * Fe_1 0.00000 2.15540 -2.15540 1 Fe 3.04820 * Fe_1 2.15540 0.00000 -2.15540 1 Fe 3.04820 * Fe_1 -0.00000 2.15540 2.15540 1 Fe 3.04820 * Fe_1 2.15540 0.00000 2.15540 1 Fe 3.04820 * Fe_1 2.15540 2.15540 0.00000 1 Fe 3.04820 * Fe_1 -2.15540 -2.15540 -2.15540 2 O 3.73326 * O_2 -2.15540 -2.15540 2.15540 2 O 3.73326 * O_2 -2.15540 2.15540 -2.15540 2 O 3.73326 * O_2 -2.15540 2.15540 2.15540 2 O 3.73326 * O_2 2.15540 -2.15540 -2.15540 2 O 3.73326 * O_2 2.15540 -2.15540 2.15540 2 O 3.73326 * O_2 2.15540 2.15540 -2.15540 2 O 3.73326 * O_2 2.15540 2.15540 2.15540 2 O 3.73326 * O_2 -4.31080 0.00000 0.00000 1 Fe 4.31080 * Fe_1 0.00000 -4.31080 0.00000 1 Fe 4.31080 * Fe_1 0.00000 0.00000 -4.31080 1 Fe 4.31080 * Fe_1 -0.00000 0.00000 4.31080 1 Fe 4.31080 * Fe_1 -0.00000 4.31080 0.00000 1 Fe 4.31080 * Fe_1 4.31080 0.00000 0.00000 1 Fe 4.31080 * Fe_1 -4.31080 -2.15540 0.00000 2 O 4.81962 * O_2 -2.15540 -4.31080 0.00000 2 O 4.81962 * O_2 -4.31080 0.00000 -2.15540 2 O 4.81962 * O_2 -2.15540 0.00000 -4.31080 2 O 4.81962 * O_2 -4.31080 0.00000 2.15540 2 O 4.81962 * O_2 -2.15540 0.00000 4.31080 2 O 4.81962 * O_2 -4.31080 2.15540 0.00000 2 O 4.81962 * O_2 -2.15540 4.31080 0.00000 2 O 4.81962 * O_2 0.00000 -4.31080 -2.15540 2 O 4.81962 * O_2 0.00000 -2.15540 -4.31080 2 O 4.81962 * O_2 0.00000 -4.31080 2.15540 2 O 4.81962 * O_2 -0.00000 -2.15540 4.31080 2 O 4.81962 * O_2 2.15540 -4.31080 0.00000 2 O 4.81962 * O_2 4.31080 -2.15540 0.00000 2 O 4.81962 * O_2 0.00000 2.15540 -4.31080 2 O 4.81962 * O_2 -0.00000 4.31080 -2.15540 2 O 4.81962 * O_2 2.15540 0.00000 -4.31080 2 O 4.81962 * O_2 4.31080 0.00000 -2.15540 2 O 4.81962 * O_2 0.00000 2.15540 4.31080 2 O 4.81962 * O_2 2.15540 0.00000 4.31080 2 O 4.81962 * O_2 -0.00000 4.31080 2.15540 2 O 4.81962 * O_2 4.31080 0.00000 2.15540 2 O 4.81962 * O_2 2.15540 4.31080 0.00000 2 O 4.81962 * O_2 4.31080 2.15540 0.00000 2 O 4.81962 * O_2 -4.31080 -2.15540 -2.15540 1 Fe 5.27963 * Fe_1 -2.15540 -4.31080 -2.15540 1 Fe 5.27963 * Fe_1 -2.15540 -2.15540 -4.31080 1 Fe 5.27963 * Fe_1 -4.31080 -2.15540 2.15540 1 Fe 5.27963 * Fe_1 -2.15540 -4.31080 2.15540 1 Fe 5.27963 * Fe_1 -2.15540 -2.15540 4.31080 1 Fe 5.27963 * Fe_1 -4.31080 2.15540 -2.15540 1 Fe 5.27963 * Fe_1 -2.15540 2.15540 -4.31080 1 Fe 5.27963 * Fe_1 -2.15540 4.31080 -2.15540 1 Fe 5.27963 * Fe_1 -4.31080 2.15540 2.15540 1 Fe 5.27963 * Fe_1 -2.15540 2.15540 4.31080 1 Fe 5.27963 * Fe_1 -2.15540 4.31080 2.15540 1 Fe 5.27963 * Fe_1 2.15540 -4.31080 -2.15540 1 Fe 5.27963 * Fe_1 2.15540 -2.15540 -4.31080 1 Fe 5.27963 * Fe_1 4.31080 -2.15540 -2.15540 1 Fe 5.27963 * Fe_1 2.15540 -4.31080 2.15540 1 Fe 5.27963 * Fe_1 2.15540 -2.15540 4.31080 1 Fe 5.27963 * Fe_1 4.31080 -2.15540 2.15540 1 Fe 5.27963 * Fe_1 2.15540 2.15540 -4.31080 1 Fe 5.27963 * Fe_1 2.15540 4.31080 -2.15540 1 Fe 5.27963 * Fe_1 4.31080 2.15540 -2.15540 1 Fe 5.27963 * Fe_1 2.15540 2.15540 4.31080 1 Fe 5.27963 * Fe_1 2.15540 4.31080 2.15540 1 Fe 5.27963 * Fe_1 4.31080 2.15540 2.15540 1 Fe 5.27963 * Fe_1 -4.31080 -4.31080 0.00000 1 Fe 6.09639 * Fe_1 -4.31080 0.00000 -4.31080 1 Fe 6.09639 * Fe_1 -4.31080 0.00000 4.31080 1 Fe 6.09639 * Fe_1 -4.31080 4.31080 0.00000 1 Fe 6.09639 * Fe_1 0.00000 -4.31080 -4.31080 1 Fe 6.09639 * Fe_1 0.00000 -4.31080 4.31080 1 Fe 6.09639 * Fe_1 4.31080 -4.31080 0.00000 1 Fe 6.09639 * Fe_1 0.00000 4.31080 -4.31080 1 Fe 6.09639 * Fe_1 4.31080 0.00000 -4.31080 1 Fe 6.09639 * Fe_1 -0.00000 4.31080 4.31080 1 Fe 6.09639 * Fe_1 4.31080 0.00000 4.31080 1 Fe 6.09639 * Fe_1 4.31080 4.31080 0.00000 1 Fe 6.09639 * Fe_1 -4.31080 -4.31080 -2.15540 2 O 6.46620 * O_2 -4.31080 -2.15540 -4.31080 2 O 6.46620 * O_2 -2.15540 -4.31080 -4.31080 2 O 6.46620 * O_2 -4.31080 -4.31080 2.15540 2 O 6.46620 * O_2 -4.31080 -2.15540 4.31080 2 O 6.46620 * O_2 -2.15540 -4.31080 4.31080 2 O 6.46620 * O_2 -4.31080 2.15540 -4.31080 2 O 6.46620 * O_2 -4.31080 4.31080 -2.15540 2 O 6.46620 * O_2 -2.15540 4.31080 -4.31080 2 O 6.46620 * O_2 -6.46620 0.00000 0.00000 2 O 6.46620 * O_2 -4.31080 2.15540 4.31080 2 O 6.46620 * O_2 -4.31080 4.31080 2.15540 2 O 6.46620 * O_2 -2.15540 4.31080 4.31080 2 O 6.46620 * O_2 2.15540 -4.31080 -4.31080 2 O 6.46620 * O_2 4.31080 -4.31080 -2.15540 2 O 6.46620 * O_2 4.31080 -2.15540 -4.31080 2 O 6.46620 * O_2 0.00000 -6.46620 0.00000 2 O 6.46620 * O_2 2.15540 -4.31080 4.31080 2 O 6.46620 * O_2 4.31080 -4.31080 2.15540 2 O 6.46620 * O_2 4.31080 -2.15540 4.31080 2 O 6.46620 * O_2 0.00000 0.00000 -6.46620 2 O 6.46620 * O_2 2.15540 4.31080 -4.31080 2 O 6.46620 * O_2 4.31080 2.15540 -4.31080 2 O 6.46620 * O_2 4.31080 4.31080 -2.15540 2 O 6.46620 * O_2 -0.00000 0.00000 6.46620 2 O 6.46620 * O_2 2.15540 4.31080 4.31080 2 O 6.46620 * O_2 4.31080 2.15540 4.31080 2 O 6.46620 * O_2 -0.00000 6.46620 0.00000 2 O 6.46620 * O_2 4.31080 4.31080 2.15540 2 O 6.46620 * O_2 6.46620 0.00000 0.00000 2 O 6.46620 * O_2 -6.46620 -2.15540 0.00000 1 Fe 6.81597 * Fe_1 -2.15540 -6.46620 0.00000 1 Fe 6.81597 * Fe_1 -6.46620 0.00000 -2.15540 1 Fe 6.81597 * Fe_1 -2.15540 0.00000 -6.46620 1 Fe 6.81597 * Fe_1 -6.46620 0.00000 2.15540 1 Fe 6.81597 * Fe_1 -2.15540 0.00000 6.46620 1 Fe 6.81597 * Fe_1 -6.46620 2.15540 0.00000 1 Fe 6.81597 * Fe_1 -2.15540 6.46620 0.00000 1 Fe 6.81597 * Fe_1 0.00000 -6.46620 -2.15540 1 Fe 6.81597 * Fe_1 0.00000 -2.15540 -6.46620 1 Fe 6.81597 * Fe_1 0.00000 -6.46620 2.15540 1 Fe 6.81597 * Fe_1 -0.00000 -2.15540 6.46620 1 Fe 6.81597 * Fe_1 2.15540 -6.46620 0.00000 1 Fe 6.81597 * Fe_1 6.46620 -2.15540 0.00000 1 Fe 6.81597 * Fe_1 0.00000 2.15540 -6.46620 1 Fe 6.81597 * Fe_1 -0.00000 6.46620 -2.15540 1 Fe 6.81597 * Fe_1 2.15540 0.00000 -6.46620 1 Fe 6.81597 * Fe_1 6.46620 0.00000 -2.15540 1 Fe 6.81597 * Fe_1 -0.00000 2.15540 6.46620 1 Fe 6.81597 * Fe_1 2.15540 0.00000 6.46620 1 Fe 6.81597 * Fe_1 -0.00000 6.46620 2.15540 1 Fe 6.81597 * Fe_1 6.46620 0.00000 2.15540 1 Fe 6.81597 * Fe_1 2.15540 6.46620 0.00000 1 Fe 6.81597 * Fe_1 6.46620 2.15540 0.00000 1 Fe 6.81597 * Fe_1 * END