* FEFF8 input file generated 2026-04-16 17:12:21 * larixite 2025.5.1 * pymatgetn 2025.10.7 TITLE Formula: FeS2 TITLE SpaceGroup: Pa-3 TITLE Mineral Name: pyrite TITLE CIF Source: AmMin Crystal Structure DB, id=6 TITLE Publication: American Mineralogist 10 [281:304] (1925) TITLE Authors: Ramsdell L S TITLE Cell Parameter lengths (Ang): a=5.38, b=5.38, c=5.38 TITLE Cell Parameter angles (deg): alpha=90.0, beta=90.0, gamma=90.0 TITLE Cell Volume (Ang^3): 155.721 TITLE Crystal Density (gr/cm^3): 5.118 TITLE Compound: natural, unknown * * 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 4a Fe <- absorber * 2 0.33800 0.33800 0.33800 8c S * * 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 ** Exchange: energy-dependent exchange correlation potential ** ixc = 0 means to use Hedin-Lundqvist, 1 to use Dirac-Hara ** vr = added (real) energy shift ** vi = added imaginary energy shift (broadening) * ixc vr vi EXCHANGE 0 0.0 0.0 RPATH 7.00 EXAFS 20 NLEG 6 * POLARIZATION 0 0 0 ** SCF: self-consisent field for atomic potentials ** r_scf = radius for self-consistent pots (2 shells is a good choice) ** l_scf = 0 for a solid, 1 for a molecule ** n_scf = max number of iterations to run. 0 for non-SCF, usually 10 is sufficient ** ca = convergence factor (between 0 and 1). 1 is unstable, 0.2 is typical, lower values are more stable. ** r_scf [ l_scf n_scf ca ] *SCF 5.0 ** LDOS: local density of electronic states ** emin, emax = energy range for DOS calculation, relative to Ethreshold ** eimag = imaginary energy for broadening *LDOS -30 20 0.1 ** XANES: calculate XANES ** kmax = upper limit of XANES calculation ** delta_k = step in k [Ang^-1] to use ** delta_e = step in energy [eV] to use. ** kmax [ delta_k delta_e ] * XANES 4.0 ** FMS: full multiple scattering ** r_fms = radius for full multiple scattering ** l_fms = 0 for a solid, 1 for a molecule ** r_fms l_fms * FMS 4.0 0 POTENTIALS ** l_scf - max l (ang momentum number) for SCF calculation, -1 for 'auto' ** l_fms - max l (ang momentum number) for FMS calculation, -1 for 'auto' ** stoichiometry = number of atoms with this ipot in unit cell (use 0.01 for ipot 0) ** ipot z tag l_scf l_fms stoichiometry 0 26 Fe -1 -1 0.01 1 16 S -1 -1 2 26 Fe -1 -1 ATOMS * x y z ipot tag distance site_info index 0.00000 0.00000 0.00000 0 Fe 0.00000 * Fe_1 0 -0.87156 1.81844 0.87156 1 S 2.19681 * S_2 1 0.87156 -1.81844 -0.87156 1 S 2.19681 * S_2 2 0.87156 -0.87156 1.81844 1 S 2.19681 * S_2 3 -1.81844 -0.87156 0.87156 1 S 2.19681 * S_2 4 -0.87156 0.87156 -1.81844 1 S 2.19681 * S_2 5 1.81844 0.87156 -0.87156 1 S 2.19681 * S_2 6 1.81844 1.81844 1.81844 1 S 3.14963 * S_2 7 -1.81844 -1.81844 -1.81844 1 S 3.14963 * S_2 8 -3.56156 0.87156 -0.87156 1 S 3.76881 * S_2 9 -0.87156 0.87156 3.56156 1 S 3.76881 * S_2 10 0.87156 -0.87156 -3.56156 1 S 3.76881 * S_2 11 3.56156 -0.87156 0.87156 1 S 3.76881 * S_2 12 -0.87156 -3.56156 0.87156 1 S 3.76881 * S_2 13 0.87156 3.56156 -0.87156 1 S 3.76881 * S_2 14 -2.69000 2.69000 0.00000 2 Fe 3.80423 * Fe_1 15 2.69000 -2.69000 0.00000 2 Fe 3.80423 * Fe_1 16 -2.69000 -2.69000 -0.00000 2 Fe 3.80423 * Fe_1 17 -2.69000 0.00000 -2.69000 2 Fe 3.80423 * Fe_1 18 -2.69000 0.00000 2.69000 2 Fe 3.80423 * Fe_1 19 -0.00000 -2.69000 -2.69000 2 Fe 3.80423 * Fe_1 20 -0.00000 -2.69000 2.69000 2 Fe 3.80423 * Fe_1 21 0.00000 2.69000 -2.69000 2 Fe 3.80423 * Fe_1 22 2.69000 0.00000 -2.69000 2 Fe 3.80423 * Fe_1 23 2.69000 2.69000 0.00000 2 Fe 3.80423 * Fe_1 24 0.00000 2.69000 2.69000 2 Fe 3.80423 * Fe_1 25 2.69000 0.00000 2.69000 2 Fe 3.80423 * Fe_1 26 -3.56156 1.81844 1.81844 1 S 4.39297 * S_2 27 1.81844 1.81844 -3.56156 1 S 4.39297 * S_2 28 -1.81844 -1.81844 3.56156 1 S 4.39297 * S_2 29 -1.81844 3.56156 -1.81844 1 S 4.39297 * S_2 30 3.56156 -1.81844 -1.81844 1 S 4.39297 * S_2 31 1.81844 -3.56156 1.81844 1 S 4.39297 * S_2 32 -4.50844 -0.87156 1.81844 1 S 4.93886 * S_2 33 -1.81844 4.50844 0.87156 1 S 4.93886 * S_2 34 1.81844 -4.50844 -0.87156 1 S 4.93886 * S_2 35 -1.81844 -0.87156 -4.50844 1 S 4.93886 * S_2 36 -4.50844 -1.81844 -0.87156 1 S 4.93886 * S_2 37 -0.87156 -4.50844 -1.81844 1 S 4.93886 * S_2 38 -0.87156 1.81844 -4.50844 1 S 4.93886 * S_2 39 0.87156 -1.81844 4.50844 1 S 4.93886 * S_2 40 4.50844 0.87156 -1.81844 1 S 4.93886 * S_2 41 0.87156 4.50844 1.81844 1 S 4.93886 * S_2 42 1.81844 0.87156 4.50844 1 S 4.93886 * S_2 43 4.50844 1.81844 0.87156 1 S 4.93886 * S_2 44 -3.56156 -3.56156 1.81844 1 S 5.35501 * S_2 45 -3.56156 1.81844 -3.56156 1 S 5.35501 * S_2 46 -1.81844 3.56156 3.56156 1 S 5.35501 * S_2 47 1.81844 -3.56156 -3.56156 1 S 5.35501 * S_2 48 3.56156 -1.81844 3.56156 1 S 5.35501 * S_2 49 3.56156 3.56156 -1.81844 1 S 5.35501 * S_2 50 -5.38000 0.00000 -0.00000 2 Fe 5.38000 * Fe_1 51 -0.00000 -5.38000 -0.00000 2 Fe 5.38000 * Fe_1 52 0.00000 0.00000 -5.38000 2 Fe 5.38000 * Fe_1 53 5.38000 0.00000 0.00000 2 Fe 5.38000 * Fe_1 54 0.00000 5.38000 0.00000 2 Fe 5.38000 * Fe_1 55 0.00000 0.00000 5.38000 2 Fe 5.38000 * Fe_1 56 -0.87156 -3.56156 -4.50844 1 S 5.81123 * S_2 57 -0.87156 -4.50844 3.56156 1 S 5.81123 * S_2 58 -4.50844 3.56156 -0.87156 1 S 5.81123 * S_2 59 -3.56156 0.87156 4.50844 1 S 5.81123 * S_2 60 3.56156 -0.87156 -4.50844 1 S 5.81123 * S_2 61 4.50844 -3.56156 0.87156 1 S 5.81123 * S_2 62 0.87156 4.50844 -3.56156 1 S 5.81123 * S_2 63 0.87156 3.56156 4.50844 1 S 5.81123 * S_2 64 -4.50844 -0.87156 -3.56156 1 S 5.81123 * S_2 65 -3.56156 -4.50844 -0.87156 1 S 5.81123 * S_2 66 3.56156 4.50844 0.87156 1 S 5.81123 * S_2 67 4.50844 0.87156 3.56156 1 S 5.81123 * S_2 68 -3.56156 -3.56156 -3.56156 1 S 6.16880 * S_2 69 3.56156 3.56156 3.56156 1 S 6.16880 * S_2 70 -1.81844 -0.87156 6.25156 1 S 6.56874 * S_2 71 -0.87156 6.25156 -1.81844 1 S 6.56874 * S_2 72 -6.25156 0.87156 -1.81844 1 S 6.56874 * S_2 73 -0.87156 1.81844 6.25156 1 S 6.56874 * S_2 74 -6.25156 1.81844 0.87156 1 S 6.56874 * S_2 75 6.25156 -1.81844 -0.87156 1 S 6.56874 * S_2 76 0.87156 -1.81844 -6.25156 1 S 6.56874 * S_2 77 6.25156 -0.87156 1.81844 1 S 6.56874 * S_2 78 0.87156 -6.25156 1.81844 1 S 6.56874 * S_2 79 1.81844 0.87156 -6.25156 1 S 6.56874 * S_2 80 -1.81844 -6.25156 0.87156 1 S 6.56874 * S_2 81 1.81844 6.25156 -0.87156 1 S 6.56874 * S_2 82 -5.38000 -2.69000 -2.69000 2 Fe 6.58913 * Fe_1 83 -5.38000 -2.69000 2.69000 2 Fe 6.58913 * Fe_1 84 -2.69000 5.38000 -2.69000 2 Fe 6.58913 * Fe_1 85 -2.69000 2.69000 -5.38000 2 Fe 6.58913 * Fe_1 86 -5.38000 2.69000 -2.69000 2 Fe 6.58913 * Fe_1 87 -2.69000 5.38000 2.69000 2 Fe 6.58913 * Fe_1 88 -2.69000 2.69000 5.38000 2 Fe 6.58913 * Fe_1 89 -5.38000 2.69000 2.69000 2 Fe 6.58913 * Fe_1 90 5.38000 -2.69000 -2.69000 2 Fe 6.58913 * Fe_1 91 2.69000 -2.69000 -5.38000 2 Fe 6.58913 * Fe_1 92 2.69000 -5.38000 -2.69000 2 Fe 6.58913 * Fe_1 93 5.38000 -2.69000 2.69000 2 Fe 6.58913 * Fe_1 94 2.69000 -2.69000 5.38000 2 Fe 6.58913 * Fe_1 95 2.69000 -5.38000 2.69000 2 Fe 6.58913 * Fe_1 96 5.38000 2.69000 -2.69000 2 Fe 6.58913 * Fe_1 97 5.38000 2.69000 2.69000 2 Fe 6.58913 * Fe_1 98 -2.69000 -2.69000 -5.38000 2 Fe 6.58913 * Fe_1 99 -2.69000 -5.38000 -2.69000 2 Fe 6.58913 * Fe_1 100 -2.69000 -2.69000 5.38000 2 Fe 6.58913 * Fe_1 101 -2.69000 -5.38000 2.69000 2 Fe 6.58913 * Fe_1 102 2.69000 5.38000 -2.69000 2 Fe 6.58913 * Fe_1 103 2.69000 2.69000 -5.38000 2 Fe 6.58913 * Fe_1 104 2.69000 5.38000 2.69000 2 Fe 6.58913 * Fe_1 105 2.69000 2.69000 5.38000 2 Fe 6.58913 * Fe_1 106 -4.50844 -1.81844 4.50844 1 S 6.63014 * S_2 107 -1.81844 4.50844 -4.50844 1 S 6.63014 * S_2 108 -4.50844 4.50844 1.81844 1 S 6.63014 * S_2 109 4.50844 -4.50844 -1.81844 1 S 6.63014 * S_2 110 1.81844 -4.50844 4.50844 1 S 6.63014 * S_2 111 4.50844 1.81844 -4.50844 1 S 6.63014 * S_2 112 * END