* FEFF8 input file generated 2025-06-29 04:29:09 * larixite 2025.5.0 * pymatgetn 2025.1.9 TITLE Formula: As2O3 TITLE SpaceGroup: Fd-3m TITLE Mineral Name: arsenolite TITLE CIF Source: AmMin Crystal Structure DB, id=14074 TITLE Publication: Journal of the American Chemical Society 45 [1621:1627] (1923) TITLE Authors: Bozorth R M TITLE Cell Parameter lengths (Ang): a=11.06, b=11.06, c=11.06 TITLE Cell Parameter angles (deg): alpha=90.0, beta=90.0, gamma=90.0 TITLE Cell Volume (Ang^3): 1352.899 TITLE Crystal Density (gr/cm^3): 3.885 * * 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 0.89500 0.89500 0.89500 32e As <- absorber * 2 0.21000 0.00000 0.00000 48f 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 33 As 1 8 O 2 33 As ATOMS * x y z ipot tag distance site_info 0.00000 0.00000 0.00000 0 As 0.00000 * As_1 -1.16130 1.16130 1.16130 1 O 2.01143 * O_2 1.16130 1.16130 -1.16130 1 O 2.01143 * O_2 1.16130 -1.16130 1.16130 1 O 2.01143 * O_2 -1.60370 -1.60370 1.60370 1 O 2.77769 * O_2 -1.60370 1.60370 -1.60370 1 O 2.77769 * O_2 1.60370 -1.60370 -1.60370 1 O 2.77769 * O_2 2.32260 2.32260 0.00000 2 As 3.28465 * As_1 2.32260 0.00000 2.32260 2 As 3.28465 * As_1 0.00000 2.32260 2.32260 2 As 3.28465 * As_1 1.16130 1.16130 3.48390 1 O 3.85160 * O_2 3.48390 1.16130 1.16130 1 O 3.85160 * O_2 1.16130 3.48390 1.16130 1 O 3.85160 * O_2 -0.44240 -2.76500 2.76500 2 As 3.93525 * As_1 -2.76500 -0.44240 2.76500 2 As 3.93525 * As_1 -2.76500 2.76500 -0.44240 2 As 3.93525 * As_1 -0.44240 2.76500 -2.76500 2 As 3.93525 * As_1 2.76500 -2.76500 -0.44240 2 As 3.93525 * As_1 2.76500 -0.44240 -2.76500 2 As 3.93525 * As_1 -1.60370 3.92630 0.71890 1 O 4.30169 * O_2 -1.60370 0.71890 3.92630 1 O 4.30169 * O_2 3.92630 -1.60370 0.71890 1 O 4.30169 * O_2 0.71890 -1.60370 3.92630 1 O 4.30169 * O_2 3.92630 0.71890 -1.60370 1 O 4.30169 * O_2 0.71890 3.92630 -1.60370 1 O 4.30169 * O_2 -3.20740 -3.20740 -0.00000 2 As 4.53595 * As_1 -3.20740 0.00000 -3.20740 2 As 4.53595 * As_1 0.00000 -3.20740 -3.20740 2 As 4.53595 * As_1 -4.36870 -2.04610 1.16130 1 O 4.96192 * O_2 -2.04610 -4.36870 1.16130 1 O 4.96192 * O_2 -4.36870 1.16130 -2.04610 1 O 4.96192 * O_2 -2.04610 1.16130 -4.36870 1 O 4.96192 * O_2 1.16130 -4.36870 -2.04610 1 O 4.96192 * O_2 1.16130 -2.04610 -4.36870 1 O 4.96192 * O_2 -0.44240 -0.44240 5.08760 2 As 5.12593 * As_1 -0.44240 5.08760 -0.44240 2 As 5.12593 * As_1 5.08760 -0.44240 -0.44240 2 As 5.12593 * As_1 -4.81110 -1.60370 -1.60370 1 O 5.31887 * O_2 -1.60370 -4.81110 -1.60370 1 O 5.31887 * O_2 -1.60370 -1.60370 -4.81110 1 O 5.31887 * O_2 -3.92630 -1.60370 3.92630 1 O 5.77958 * O_2 -1.60370 -3.92630 3.92630 1 O 5.77958 * O_2 -1.60370 3.92630 -3.92630 1 O 5.77958 * O_2 -3.92630 3.92630 -1.60370 1 O 5.77958 * O_2 3.92630 -1.60370 -3.92630 1 O 5.77958 * O_2 3.92630 -3.92630 -1.60370 1 O 5.77958 * O_2 3.92630 3.92630 1.60370 1 O 5.77958 * O_2 1.60370 3.92630 3.92630 1 O 5.77958 * O_2 3.92630 1.60370 3.92630 1 O 5.77958 * O_2 -0.44240 -5.97240 -0.44240 2 As 6.00508 * As_1 -0.44240 -0.44240 -5.97240 2 As 6.00508 * As_1 -5.97240 -0.44240 -0.44240 2 As 6.00508 * As_1 -4.36870 4.36870 1.16130 1 O 6.28647 * O_2 -4.36870 -1.16130 -4.36870 1 O 6.28647 * O_2 -1.16130 -4.36870 -4.36870 1 O 6.28647 * O_2 -4.36870 -4.36870 -1.16130 1 O 6.28647 * O_2 -4.36870 1.16130 4.36870 1 O 6.28647 * O_2 4.36870 -4.36870 1.16130 1 O 6.28647 * O_2 1.16130 -4.36870 4.36870 1 O 6.28647 * O_2 4.36870 1.16130 -4.36870 1 O 6.28647 * O_2 1.16130 4.36870 -4.36870 1 O 6.28647 * O_2 -2.76500 -2.76500 5.08760 2 As 6.41671 * As_1 -2.76500 5.08760 -2.76500 2 As 6.41671 * As_1 5.08760 -2.76500 -2.76500 2 As 6.41671 * As_1 2.76500 2.76500 5.08760 2 As 6.41671 * As_1 5.08760 2.76500 2.76500 2 As 6.41671 * As_1 2.76500 5.08760 2.76500 2 As 6.41671 * As_1 -1.60370 -1.60370 6.24890 1 O 6.64774 * O_2 6.24890 -1.60370 -1.60370 1 O 6.64774 * O_2 -1.60370 6.24890 -1.60370 1 O 6.64774 * O_2 -5.53000 -3.20740 2.32260 2 As 6.80168 * As_1 -3.20740 -5.53000 2.32260 2 As 6.80168 * As_1 -5.53000 2.32260 -3.20740 2 As 6.80168 * As_1 2.32260 -5.53000 -3.20740 2 As 6.80168 * As_1 -3.20740 2.32260 -5.53000 2 As 6.80168 * As_1 2.32260 -3.20740 -5.53000 2 As 6.80168 * As_1 -3.20740 2.32260 5.53000 2 As 6.80168 * As_1 -3.20740 5.53000 2.32260 2 As 6.80168 * As_1 2.32260 -3.20740 5.53000 2 As 6.80168 * As_1 5.53000 -3.20740 2.32260 2 As 6.80168 * As_1 5.53000 2.32260 -3.20740 2 As 6.80168 * As_1 2.32260 5.53000 -3.20740 2 As 6.80168 * As_1 * END