* FEFF8 input file generated 2025-09-02 18:56:59 * 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 <- absorber * 2 0.62500 0.62500 0.62500 8a Co * 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_1 -2.04225 -2.04225 -0.00000 2 Co 2.88818 * Co_1 -2.04225 0.00000 -2.04225 2 Co 2.88818 * Co_1 -0.00000 -2.04225 -2.04225 2 Co 2.88818 * Co_1 0.00000 2.04225 2.04225 2 Co 2.88818 * Co_1 2.04225 2.04225 0.00000 2 Co 2.88818 * Co_1 2.04225 0.00000 2.04225 2 Co 2.88818 * Co_1 -0.92310 2.96535 -1.11915 1 O 3.30120 * O_3 -1.11915 2.96535 -0.92310 1 O 3.30120 * O_3 -2.96535 0.92310 1.11915 1 O 3.30120 * O_3 2.96535 -0.92310 -1.11915 1 O 3.30120 * O_3 0.92310 -2.96535 1.11915 1 O 3.30120 * O_3 1.11915 -2.96535 0.92310 1 O 3.30120 * O_3 -2.96535 1.11915 0.92310 1 O 3.30120 * O_3 2.96535 -1.11915 -0.92310 1 O 3.30120 * O_3 -0.92310 -1.11915 2.96535 1 O 3.30120 * O_3 -1.11915 -0.92310 2.96535 1 O 3.30120 * O_3 0.92310 1.11915 -2.96535 1 O 3.30120 * O_3 1.11915 0.92310 -2.96535 1 O 3.30120 * O_3 -1.02113 -1.02113 3.06338 2 Co 3.38669 * Co_2 -1.02112 3.06338 -1.02112 2 Co 3.38669 * Co_2 -3.06338 1.02113 1.02112 2 Co 3.38669 * Co_2 3.06338 -1.02113 -1.02112 2 Co 3.38669 * Co_2 1.02112 -3.06338 1.02112 2 Co 3.38669 * Co_2 1.02113 1.02113 -3.06338 2 Co 3.38669 * Co_2 -0.92310 3.16140 -0.92310 1 O 3.42033 * O_3 -3.16140 0.92310 0.92310 1 O 3.42033 * O_3 3.16140 -0.92310 -0.92310 1 O 3.42033 * O_3 0.92310 -3.16140 0.92310 1 O 3.42033 * O_3 -0.92310 -0.92310 3.16140 1 O 3.42033 * O_3 0.92310 0.92310 -3.16140 1 O 3.42033 * O_3 -1.11915 -1.11915 3.16140 1 O 3.53546 * O_3 -1.11915 3.16140 -1.11915 1 O 3.53546 * O_3 -3.16140 1.11915 1.11915 1 O 3.53546 * O_3 3.16140 -1.11915 -1.11915 1 O 3.53546 * O_3 1.11915 -3.16140 1.11915 1 O 3.53546 * O_3 1.11915 1.11915 -3.16140 1 O 3.53546 * O_3 -4.08450 -2.04225 2.04225 2 Co 5.00247 * Co_1 -2.04225 -4.08450 2.04225 2 Co 5.00247 * Co_1 -2.04225 2.04225 -4.08450 2 Co 5.00247 * Co_1 -2.04225 2.04225 4.08450 2 Co 5.00247 * Co_1 -2.04225 4.08450 2.04225 2 Co 5.00247 * Co_1 2.04225 -2.04225 -4.08450 2 Co 5.00247 * Co_1 2.04225 -4.08450 -2.04225 2 Co 5.00247 * Co_1 2.04225 -2.04225 4.08450 2 Co 5.00247 * Co_1 4.08450 2.04225 -2.04225 2 Co 5.00247 * Co_1 2.04225 4.08450 -2.04225 2 Co 5.00247 * Co_1 -4.08450 2.04225 -2.04225 2 Co 5.00247 * Co_1 4.08450 -2.04225 2.04225 2 Co 5.00247 * Co_1 -0.92310 -0.92310 -5.00760 1 O 5.17496 * O_3 -5.00760 -0.92310 -0.92310 1 O 5.17496 * O_3 0.92310 0.92310 5.00760 1 O 5.17496 * O_3 5.00760 0.92310 0.92310 1 O 5.17496 * O_3 -0.92310 -5.00760 -0.92310 1 O 5.17496 * O_3 0.92310 5.00760 0.92310 1 O 5.17496 * O_3 -1.11915 -5.00760 -1.11915 1 O 5.25176 * O_3 -5.00760 -1.11915 -1.11915 1 O 5.25176 * O_3 -1.11915 -1.11915 -5.00760 1 O 5.25176 * O_3 -3.16140 -2.96535 -2.96535 1 O 5.25176 * O_3 -2.96535 -2.96535 -3.16140 1 O 5.25176 * O_3 -2.96535 -3.16140 -2.96535 1 O 5.25176 * O_3 1.11915 5.00760 1.11915 1 O 5.25176 * O_3 5.00760 1.11915 1.11915 1 O 5.25176 * O_3 1.11915 1.11915 5.00760 1 O 5.25176 * O_3 3.16140 2.96535 2.96535 1 O 5.25176 * O_3 2.96535 2.96535 3.16140 1 O 5.25176 * O_3 2.96535 3.16140 2.96535 1 O 5.25176 * O_3 -5.10562 -1.02113 -1.02113 2 Co 5.30592 * Co_2 -1.02113 -1.02113 -5.10562 2 Co 5.30592 * Co_2 -1.02113 -5.10562 -1.02113 2 Co 5.30592 * Co_2 5.10562 1.02113 1.02113 2 Co 5.30592 * Co_2 1.02113 1.02113 5.10562 2 Co 5.30592 * Co_2 1.02113 5.10562 1.02113 2 Co 5.30592 * Co_2 -3.06338 -3.06338 -3.06338 2 Co 5.30592 * Co_2 3.06338 3.06338 3.06338 2 Co 5.30592 * Co_2 -0.92310 -5.20365 -1.11915 1 O 5.40209 * O_3 -0.92310 -1.11915 -5.20365 1 O 5.40209 * O_3 -5.20365 -1.11915 -0.92310 1 O 5.40209 * O_3 -5.20365 -0.92310 -1.11915 1 O 5.40209 * O_3 -1.11915 -0.92310 -5.20365 1 O 5.40209 * O_3 -1.11915 -5.20365 -0.92310 1 O 5.40209 * O_3 0.92310 1.11915 5.20365 1 O 5.40209 * O_3 0.92310 5.20365 1.11915 1 O 5.40209 * O_3 1.11915 0.92310 5.20365 1 O 5.40209 * O_3 1.11915 5.20365 0.92310 1 O 5.40209 * O_3 5.20365 1.11915 0.92310 1 O 5.40209 * O_3 5.20365 0.92310 1.11915 1 O 5.40209 * O_3 -3.16140 -3.16140 -3.16140 1 O 5.47571 * O_3 3.16140 3.16140 3.16140 1 O 5.47571 * O_3 -4.08450 4.08450 0.00000 2 Co 5.77636 * Co_1 4.08450 -4.08450 0.00000 2 Co 5.77636 * Co_1 -4.08450 -4.08450 -0.00000 2 Co 5.77636 * Co_1 -4.08450 0.00000 -4.08450 2 Co 5.77636 * Co_1 -4.08450 0.00000 4.08450 2 Co 5.77636 * Co_1 -0.00000 -4.08450 -4.08450 2 Co 5.77636 * Co_1 -0.00000 -4.08450 4.08450 2 Co 5.77636 * Co_1 4.08450 0.00000 -4.08450 2 Co 5.77636 * Co_1 0.00000 4.08450 -4.08450 2 Co 5.77636 * Co_1 4.08450 4.08450 0.00000 2 Co 5.77636 * Co_1 4.08450 0.00000 4.08450 2 Co 5.77636 * Co_1 0.00000 4.08450 4.08450 2 Co 5.77636 * Co_1 -2.04225 6.12675 0.00000 2 Co 6.45816 * Co_1 -2.04225 0.00000 6.12675 2 Co 6.45816 * Co_1 -6.12675 2.04225 -0.00000 2 Co 6.45816 * Co_1 -6.12675 0.00000 2.04225 2 Co 6.45816 * Co_1 -0.00000 -2.04225 6.12675 2 Co 6.45816 * Co_1 6.12675 -2.04225 0.00000 2 Co 6.45816 * Co_1 -0.00000 -6.12675 2.04225 2 Co 6.45816 * Co_1 2.04225 -6.12675 -0.00000 2 Co 6.45816 * Co_1 0.00000 6.12675 -2.04225 2 Co 6.45816 * Co_1 6.12675 0.00000 -2.04225 2 Co 6.45816 * Co_1 0.00000 2.04225 -6.12675 2 Co 6.45816 * Co_1 2.04225 0.00000 -6.12675 2 Co 6.45816 * Co_1 -2.96535 -2.96535 5.00760 1 O 6.53166 * O_3 -2.96535 5.00760 -2.96535 1 O 6.53166 * O_3 -5.00760 2.96535 2.96535 1 O 6.53166 * O_3 5.00760 -2.96535 -2.96535 1 O 6.53166 * O_3 2.96535 -5.00760 2.96535 1 O 6.53166 * O_3 2.96535 2.96535 -5.00760 1 O 6.53166 * O_3 -5.10562 3.06338 3.06338 2 Co 6.69596 * Co_2 5.10562 -3.06338 -3.06338 2 Co 6.69596 * Co_2 -3.06338 -3.06338 5.10562 2 Co 6.69596 * Co_2 -3.06337 5.10562 -3.06338 2 Co 6.69596 * Co_2 3.06337 -5.10562 3.06338 2 Co 6.69596 * Co_2 3.06338 3.06338 -5.10562 2 Co 6.69596 * Co_2 -3.16140 5.00760 -3.16140 1 O 6.71304 * O_3 -5.00760 3.16140 3.16140 1 O 6.71304 * O_3 5.00760 -3.16140 -3.16140 1 O 6.71304 * O_3 3.16140 -5.00760 3.16140 1 O 6.71304 * O_3 -3.16140 -3.16140 5.00760 1 O 6.71304 * O_3 3.16140 3.16140 -5.00760 1 O 6.71304 * O_3 -5.20365 2.96535 3.16140 1 O 6.77243 * O_3 -5.20365 3.16140 2.96535 1 O 6.77243 * O_3 5.20365 -2.96535 -3.16140 1 O 6.77243 * O_3 5.20365 -3.16140 -2.96535 1 O 6.77243 * O_3 -3.16140 -2.96535 5.20365 1 O 6.77243 * O_3 -2.96535 -3.16140 5.20365 1 O 6.77243 * O_3 -3.16140 5.20365 -2.96535 1 O 6.77243 * O_3 -2.96535 5.20365 -3.16140 1 O 6.77243 * O_3 3.16140 -5.20365 2.96535 1 O 6.77243 * O_3 2.96535 -5.20365 3.16140 1 O 6.77243 * O_3 3.16140 2.96535 -5.20365 1 O 6.77243 * O_3 2.96535 3.16140 -5.20365 1 O 6.77243 * O_3 * END