* FEFF8 input file generated 2025-09-02 19:01:00 * larixite 2025.5.0 * pymatgetn 2025.1.9 TITLE Formula: Co3O4 TITLE SpaceGroup: Fd-3m * * 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 0.00000 0.00000 0.00000 16d Co * 2 0.62500 0.62500 0.62500 8a Co <- absorber * 3 0.38700 0.38700 0.38700 32e 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 27 Co 1 8 O 2 27 Co ATOMS * x y z ipot tag distance site_info 0.00000 0.00000 0.00000 0 Co 0.00000 * Co_2 -0.09803 -0.09803 -0.09803 1 O 0.16979 * O_3 -0.09803 0.09803 0.09803 1 O 0.16979 * O_3 0.09803 -0.09803 0.09803 1 O 0.16979 * O_3 0.09803 0.09803 -0.09803 1 O 0.16979 * O_3 -1.94422 -1.94422 -1.94422 1 O 3.36749 * O_3 -1.94422 1.94422 1.94422 1 O 3.36749 * O_3 1.94422 -1.94422 1.94422 1 O 3.36749 * O_3 1.94422 1.94422 -1.94422 1 O 3.36749 * O_3 -1.02112 -1.02112 3.06337 2 Co 3.38669 * Co_1 -1.02113 -3.06337 1.02112 2 Co 3.38669 * Co_1 -3.06338 -1.02112 1.02112 2 Co 3.38669 * Co_1 -3.06337 1.02113 -1.02112 2 Co 3.38669 * Co_1 3.06337 -1.02112 -1.02112 2 Co 3.38669 * Co_1 1.02112 -3.06337 -1.02112 2 Co 3.38669 * Co_1 -1.02112 3.06338 -1.02112 2 Co 3.38669 * Co_1 -1.02112 1.02113 -3.06338 2 Co 3.38669 * Co_1 1.02113 -1.02112 -3.06338 2 Co 3.38669 * Co_1 1.02113 1.02113 3.06337 2 Co 3.38669 * Co_1 1.02113 3.06338 1.02113 2 Co 3.38669 * Co_1 3.06338 1.02113 1.02113 2 Co 3.38669 * Co_1 -2.04225 -2.04225 -2.04225 2 Co 3.53728 * Co_2 -2.04225 2.04225 2.04225 2 Co 3.53728 * Co_2 2.04225 -2.04225 2.04225 2 Co 3.53728 * Co_2 2.04225 2.04225 -2.04225 2 Co 3.53728 * Co_2 -1.94422 -2.14028 -2.14028 1 O 3.59744 * O_3 -2.14028 -2.14028 -1.94422 1 O 3.59744 * O_3 -2.14028 -1.94422 -2.14028 1 O 3.59744 * O_3 -2.14028 1.94422 2.14028 1 O 3.59744 * O_3 -1.94422 2.14028 2.14028 1 O 3.59744 * O_3 2.14028 -1.94422 2.14028 1 O 3.59744 * O_3 2.14028 2.14028 -1.94422 1 O 3.59744 * O_3 -2.14028 2.14028 1.94422 1 O 3.59744 * O_3 2.14028 -2.14028 1.94422 1 O 3.59744 * O_3 1.94422 -2.14028 2.14028 1 O 3.59744 * O_3 2.14028 1.94422 -2.14028 1 O 3.59744 * O_3 1.94422 2.14028 -2.14028 1 O 3.59744 * O_3 -1.02112 5.10562 1.02113 2 Co 5.30592 * Co_1 -1.02112 1.02113 5.10562 2 Co 5.30592 * Co_1 5.10562 -1.02112 1.02113 2 Co 5.30592 * Co_1 1.02113 -1.02112 5.10562 2 Co 5.30592 * Co_1 1.02112 -5.10562 1.02112 2 Co 5.30592 * Co_1 -1.02112 -1.02112 -5.10562 2 Co 5.30592 * Co_1 -1.02113 -5.10562 -1.02113 2 Co 5.30592 * Co_1 -5.10562 -1.02112 -1.02113 2 Co 5.30592 * Co_1 -3.06338 -3.06337 3.06337 2 Co 5.30592 * Co_1 -3.06337 3.06338 -3.06338 2 Co 5.30592 * Co_1 -5.10562 1.02113 1.02112 2 Co 5.30592 * Co_1 3.06337 -3.06337 -3.06338 2 Co 5.30592 * Co_1 1.02113 5.10562 -1.02112 2 Co 5.30592 * Co_1 1.02113 1.02113 -5.10562 2 Co 5.30592 * Co_1 5.10563 1.02113 -1.02112 2 Co 5.30592 * Co_1 3.06338 3.06338 3.06338 2 Co 5.30592 * Co_1 -3.98647 -0.09803 -3.98647 1 O 5.63857 * O_3 -0.09803 -3.98647 -3.98647 1 O 5.63857 * O_3 -3.98647 -3.98647 -0.09803 1 O 5.63857 * O_3 -0.09803 3.98647 3.98647 1 O 5.63857 * O_3 -3.98647 3.98647 0.09803 1 O 5.63857 * O_3 -3.98647 0.09803 3.98647 1 O 5.63857 * O_3 3.98647 -0.09803 3.98647 1 O 5.63857 * O_3 3.98647 -3.98647 0.09803 1 O 5.63857 * O_3 0.09803 -3.98647 3.98647 1 O 5.63857 * O_3 3.98647 0.09803 -3.98647 1 O 5.63857 * O_3 0.09803 3.98647 -3.98647 1 O 5.63857 * O_3 3.98647 3.98647 -0.09803 1 O 5.63857 * O_3 4.08450 0.00000 4.08450 2 Co 5.77636 * Co_2 -4.08450 4.08450 0.00000 2 Co 5.77636 * Co_2 -4.08450 0.00000 4.08450 2 Co 5.77636 * Co_2 4.08450 -4.08450 0.00000 2 Co 5.77636 * Co_2 -0.00000 -4.08450 4.08450 2 Co 5.77636 * Co_2 4.08450 0.00000 -4.08450 2 Co 5.77636 * Co_2 0.00000 4.08450 4.08450 2 Co 5.77636 * Co_2 -4.08450 -4.08450 -0.00000 2 Co 5.77636 * Co_2 -4.08450 0.00000 -4.08450 2 Co 5.77636 * Co_2 -0.00000 -4.08450 -4.08450 2 Co 5.77636 * Co_2 0.00000 4.08450 -4.08450 2 Co 5.77636 * Co_2 4.08450 4.08450 0.00000 2 Co 5.77636 * Co_2 -4.18253 -0.09803 3.98647 1 O 5.77885 * O_3 -0.09803 -4.18253 3.98647 1 O 5.77885 * O_3 -3.98647 -4.18253 0.09803 1 O 5.77885 * O_3 -4.18253 0.09803 -3.98647 1 O 5.77885 * O_3 3.98647 -4.18253 -0.09803 1 O 5.77885 * O_3 3.98647 -0.09803 -4.18253 1 O 5.77885 * O_3 0.09803 -4.18253 -3.98647 1 O 5.77885 * O_3 -3.98647 -0.09803 4.18253 1 O 5.77885 * O_3 -0.09803 -3.98647 4.18253 1 O 5.77885 * O_3 -4.18253 -3.98647 0.09803 1 O 5.77885 * O_3 -4.18253 3.98647 -0.09803 1 O 5.77885 * O_3 -0.09803 3.98647 -4.18253 1 O 5.77885 * O_3 -3.98647 4.18253 -0.09803 1 O 5.77885 * O_3 -3.98647 0.09803 -4.18253 1 O 5.77885 * O_3 4.18253 -0.09803 -3.98647 1 O 5.77885 * O_3 4.18253 -3.98647 -0.09803 1 O 5.77885 * O_3 0.09803 -3.98647 -4.18253 1 O 5.77885 * O_3 3.98647 0.09803 4.18253 1 O 5.77885 * O_3 4.18253 0.09803 3.98647 1 O 5.77885 * O_3 -0.09803 4.18253 -3.98647 1 O 5.77885 * O_3 0.09803 4.18253 3.98647 1 O 5.77885 * O_3 0.09803 3.98647 4.18253 1 O 5.77885 * O_3 3.98647 4.18253 0.09803 1 O 5.77885 * O_3 4.18253 3.98647 0.09803 1 O 5.77885 * O_3 -4.18253 -4.18253 -0.09803 1 O 5.91580 * O_3 -4.18253 -0.09803 -4.18253 1 O 5.91580 * O_3 -0.09803 -4.18253 -4.18253 1 O 5.91580 * O_3 -4.18253 0.09803 4.18253 1 O 5.91580 * O_3 4.18253 -4.18253 0.09803 1 O 5.91580 * O_3 0.09803 -4.18253 4.18253 1 O 5.91580 * O_3 4.18253 0.09803 -4.18253 1 O 5.91580 * O_3 -4.18253 4.18253 0.09803 1 O 5.91580 * O_3 4.18253 -0.09803 4.18253 1 O 5.91580 * O_3 0.09803 4.18253 -4.18253 1 O 5.91580 * O_3 -0.09803 4.18253 4.18253 1 O 5.91580 * O_3 4.18253 4.18253 -0.09803 1 O 5.91580 * O_3 -1.94422 -2.14028 6.02872 1 O 6.68628 * O_3 -2.14028 -1.94422 6.02872 1 O 6.68628 * O_3 -6.02872 -1.94422 2.14028 1 O 6.68628 * O_3 -1.94422 6.02872 -2.14028 1 O 6.68628 * O_3 -2.14028 6.02872 -1.94422 1 O 6.68628 * O_3 -6.02872 2.14028 -1.94422 1 O 6.68628 * O_3 -6.02872 1.94422 -2.14028 1 O 6.68628 * O_3 6.02872 -2.14028 -1.94422 1 O 6.68628 * O_3 6.02872 -1.94422 -2.14028 1 O 6.68628 * O_3 2.14028 1.94422 6.02872 1 O 6.68628 * O_3 1.94422 2.14028 6.02872 1 O 6.68628 * O_3 -2.14028 -6.02872 1.94422 1 O 6.68628 * O_3 -1.94422 -6.02872 2.14028 1 O 6.68628 * O_3 -6.02872 -2.14028 1.94422 1 O 6.68628 * O_3 -2.14028 1.94422 -6.02872 1 O 6.68628 * O_3 -1.94422 2.14028 -6.02872 1 O 6.68628 * O_3 2.14028 -1.94422 -6.02872 1 O 6.68628 * O_3 1.94422 -2.14028 -6.02872 1 O 6.68628 * O_3 2.14028 -6.02872 -1.94422 1 O 6.68628 * O_3 1.94422 -6.02872 -2.14028 1 O 6.68628 * O_3 2.14028 6.02872 1.94422 1 O 6.68628 * O_3 1.94422 6.02872 2.14028 1 O 6.68628 * O_3 6.02872 1.94422 2.14028 1 O 6.68628 * O_3 6.02872 2.14028 1.94422 1 O 6.68628 * O_3 -3.06337 5.10562 3.06337 2 Co 6.69596 * Co_1 -3.06337 3.06338 5.10562 2 Co 6.69596 * Co_1 3.06337 -3.06337 5.10562 2 Co 6.69596 * Co_1 5.10562 -3.06337 3.06337 2 Co 6.69596 * Co_1 -5.10562 3.06338 3.06337 2 Co 6.69596 * Co_1 3.06337 -5.10562 3.06337 2 Co 6.69596 * Co_1 3.06338 5.10562 -3.06337 2 Co 6.69596 * Co_1 -5.10563 -3.06337 -3.06338 2 Co 6.69596 * Co_1 -3.06338 -3.06337 -5.10563 2 Co 6.69596 * Co_1 -3.06338 -5.10562 -3.06338 2 Co 6.69596 * Co_1 5.10563 3.06338 -3.06337 2 Co 6.69596 * Co_1 3.06338 3.06338 -5.10562 2 Co 6.69596 * Co_1 2.04225 -6.12675 -2.04225 2 Co 6.77338 * Co_2 -2.04225 -2.04225 6.12675 2 Co 6.77338 * Co_2 -2.04225 -6.12675 2.04225 2 Co 6.77338 * Co_2 -6.12675 -2.04225 2.04225 2 Co 6.77338 * Co_2 -2.04225 6.12675 -2.04225 2 Co 6.77338 * Co_2 -2.04225 2.04225 -6.12675 2 Co 6.77338 * Co_2 -6.12675 2.04225 -2.04225 2 Co 6.77338 * Co_2 6.12675 -2.04225 -2.04225 2 Co 6.77338 * Co_2 2.04225 -2.04225 -6.12675 2 Co 6.77338 * Co_2 2.04225 2.04225 6.12675 2 Co 6.77338 * Co_2 6.12675 2.04225 2.04225 2 Co 6.77338 * Co_2 2.04225 6.12675 2.04225 2 Co 6.77338 * Co_2 -1.94422 -1.94422 6.22478 1 O 6.80499 * O_3 -1.94422 -6.22478 1.94422 1 O 6.80499 * O_3 -6.22478 -1.94422 1.94422 1 O 6.80499 * O_3 -1.94422 6.22478 -1.94422 1 O 6.80499 * O_3 -6.22478 1.94422 -1.94422 1 O 6.80499 * O_3 6.22478 -1.94422 -1.94422 1 O 6.80499 * O_3 1.94422 -6.22478 -1.94422 1 O 6.80499 * O_3 -1.94422 1.94422 -6.22478 1 O 6.80499 * O_3 1.94422 -1.94422 -6.22478 1 O 6.80499 * O_3 1.94422 1.94422 6.22478 1 O 6.80499 * O_3 1.94422 6.22478 1.94422 1 O 6.80499 * O_3 6.22478 1.94422 1.94422 1 O 6.80499 * O_3 2.14028 -6.22478 -2.14028 1 O 6.92166 * O_3 -2.14028 -2.14028 6.22478 1 O 6.92166 * O_3 -2.14028 -6.22478 2.14028 1 O 6.92166 * O_3 -6.22478 -2.14028 2.14028 1 O 6.92166 * O_3 -2.14028 6.22478 -2.14028 1 O 6.92166 * O_3 -2.14028 2.14028 -6.22478 1 O 6.92166 * O_3 -6.22478 2.14028 -2.14028 1 O 6.92166 * O_3 6.22478 -2.14028 -2.14028 1 O 6.92166 * O_3 2.14028 2.14028 6.22478 1 O 6.92166 * O_3 2.14028 -2.14028 -6.22478 1 O 6.92166 * O_3 2.14028 6.22478 2.14028 1 O 6.92166 * O_3 6.22478 2.14028 2.14028 1 O 6.92166 * O_3 * END