* FEFF8 input file generated 2025-12-14 09:10:24 * larixite 2025.5.1 * pymatgetn 2025.6.14 TITLE Formula: Co TITLE SpaceGroup: P6_3/mmc TITLE Mineral Name: cobalt TITLE CIF Source: AmMin Crystal Structure DB, id=9140 TITLE Publication: Acta Crystallographica 3 [285:289] (1950) TITLE Authors: Taylor A, Floyd R W TITLE Cell Parameter lengths (Ang): a=2.5074, b=2.5074, c=4.0699 TITLE Cell Parameter angles (deg): alpha=90.0, beta=90.0, gamma=120.0 TITLE Cell Volume (Ang^3): 22.16 TITLE Crystal Density (gr/cm^3): 8.832 TITLE Compound: Synthetic * * 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 0.33333 0.66667 0.25000 2c Co <- absorber * * 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 27 Co -1 -1 0.01 1 27 Co -1 -1 ATOMS * x y z ipot tag distance site_info index 0.00000 0.00000 0.00000 0 Co 0.00000 * Co_1 0 -1.25370 -0.72382 2.03495 1 Co 2.49734 * Co_1 1 1.25370 -0.72382 2.03495 1 Co 2.49734 * Co_1 2 1.25370 -0.72382 -2.03495 1 Co 2.49734 * Co_1 3 0.00000 1.44765 -2.03495 1 Co 2.49734 * Co_1 4 0.00000 1.44765 2.03495 1 Co 2.49734 * Co_1 5 -1.25370 -0.72382 -2.03495 1 Co 2.49734 * Co_1 6 -1.25370 2.17147 0.00000 1 Co 2.50740 * Co_1 7 -2.50740 0.00000 -0.00000 1 Co 2.50740 * Co_1 8 1.25370 -2.17147 -0.00000 1 Co 2.50740 * Co_1 9 2.50740 0.00000 0.00000 1 Co 2.50740 * Co_1 10 -1.25370 -2.17147 -0.00000 1 Co 2.50740 * Co_1 11 1.25370 2.17147 0.00000 1 Co 2.50740 * Co_1 12 -2.50740 1.44765 2.03495 1 Co 3.53889 * Co_1 13 -2.50740 1.44765 -2.03495 1 Co 3.53889 * Co_1 14 -0.00000 -2.89530 2.03495 1 Co 3.53889 * Co_1 15 -0.00000 -2.89530 -2.03495 1 Co 3.53889 * Co_1 16 2.50740 1.44765 -2.03495 1 Co 3.53889 * Co_1 17 2.50740 1.44765 2.03495 1 Co 3.53889 * Co_1 18 0.00000 0.00000 -4.06990 1 Co 4.06990 * Co_1 19 0.00000 0.00000 4.06990 1 Co 4.06990 * Co_1 20 2.50740 -2.89530 2.03495 1 Co 4.33714 * Co_1 21 -3.76110 -0.72382 2.03495 1 Co 4.33714 * Co_1 22 -2.50740 -2.89530 2.03495 1 Co 4.33714 * Co_1 23 3.76110 -0.72382 -2.03495 1 Co 4.33714 * Co_1 24 2.50740 -2.89530 -2.03495 1 Co 4.33714 * Co_1 25 3.76110 -0.72382 2.03495 1 Co 4.33714 * Co_1 26 -3.76110 -0.72382 -2.03495 1 Co 4.33714 * Co_1 27 -2.50740 -2.89530 -2.03495 1 Co 4.33714 * Co_1 28 -1.25370 3.61912 -2.03495 1 Co 4.33714 * Co_1 29 -1.25370 3.61912 2.03495 1 Co 4.33714 * Co_1 30 1.25370 3.61912 -2.03495 1 Co 4.33714 * Co_1 31 1.25370 3.61912 2.03495 1 Co 4.33714 * Co_1 32 -3.76110 2.17147 0.00000 1 Co 4.34294 * Co_1 33 3.76110 -2.17147 0.00000 1 Co 4.34294 * Co_1 34 -3.76110 -2.17147 -0.00000 1 Co 4.34294 * Co_1 35 -0.00000 -4.34294 -0.00000 1 Co 4.34294 * Co_1 36 0.00000 4.34294 0.00000 1 Co 4.34294 * Co_1 37 3.76110 2.17147 0.00000 1 Co 4.34294 * Co_1 38 -1.25370 2.17147 -4.06990 1 Co 4.78029 * Co_1 39 1.25370 2.17147 -4.06990 1 Co 4.78029 * Co_1 40 2.50740 0.00000 -4.06990 1 Co 4.78029 * Co_1 41 -1.25370 -2.17147 -4.06990 1 Co 4.78029 * Co_1 42 -1.25370 -2.17147 4.06990 1 Co 4.78029 * Co_1 43 -2.50740 0.00000 -4.06990 1 Co 4.78029 * Co_1 44 -1.25370 2.17147 4.06990 1 Co 4.78029 * Co_1 45 -2.50740 0.00000 4.06990 1 Co 4.78029 * Co_1 46 1.25370 -2.17147 -4.06990 1 Co 4.78029 * Co_1 47 1.25370 -2.17147 4.06990 1 Co 4.78029 * Co_1 48 2.50740 0.00000 4.06990 1 Co 4.78029 * Co_1 49 1.25370 2.17147 4.06990 1 Co 4.78029 * Co_1 50 -2.50740 4.34294 0.00000 1 Co 5.01480 * Co_1 51 2.50740 -4.34294 -0.00000 1 Co 5.01480 * Co_1 52 -2.50740 -4.34294 -0.00000 1 Co 5.01480 * Co_1 53 -5.01480 0.00000 -0.00000 1 Co 5.01480 * Co_1 54 5.01480 0.00000 0.00000 1 Co 5.01480 * Co_1 55 2.50740 4.34294 0.00000 1 Co 5.01480 * Co_1 56 -3.76110 3.61912 -2.03495 1 Co 5.60223 * Co_1 57 -5.01480 1.44765 -2.03495 1 Co 5.60223 * Co_1 58 -3.76110 3.61912 2.03495 1 Co 5.60223 * Co_1 59 -5.01480 1.44765 2.03495 1 Co 5.60223 * Co_1 60 1.25370 -5.06677 -2.03495 1 Co 5.60223 * Co_1 61 1.25370 -5.06677 2.03495 1 Co 5.60223 * Co_1 62 -1.25370 -5.06677 -2.03495 1 Co 5.60223 * Co_1 63 -1.25370 -5.06677 2.03495 1 Co 5.60223 * Co_1 64 5.01480 1.44765 -2.03495 1 Co 5.60223 * Co_1 65 5.01480 1.44765 2.03495 1 Co 5.60223 * Co_1 66 3.76110 3.61912 -2.03495 1 Co 5.60223 * Co_1 67 3.76110 3.61912 2.03495 1 Co 5.60223 * Co_1 68 -3.76110 2.17147 -4.06990 1 Co 5.95191 * Co_1 69 -3.76110 2.17147 4.06990 1 Co 5.95191 * Co_1 70 3.76110 -2.17147 -4.06990 1 Co 5.95191 * Co_1 71 3.76110 -2.17147 4.06990 1 Co 5.95191 * Co_1 72 0.00000 4.34294 -4.06990 1 Co 5.95191 * Co_1 73 -3.76110 -2.17147 -4.06990 1 Co 5.95191 * Co_1 74 -3.76110 -2.17147 4.06990 1 Co 5.95191 * Co_1 75 -0.00000 -4.34294 -4.06990 1 Co 5.95191 * Co_1 76 -0.00000 -4.34294 4.06990 1 Co 5.95191 * Co_1 77 3.76110 2.17147 -4.06990 1 Co 5.95191 * Co_1 78 0.00000 4.34294 4.06990 1 Co 5.95191 * Co_1 79 3.76110 2.17147 4.06990 1 Co 5.95191 * Co_1 80 -5.01480 -2.89530 -2.03495 1 Co 6.13775 * Co_1 81 -5.01480 -2.89530 2.03495 1 Co 6.13775 * Co_1 82 5.01480 -2.89530 -2.03495 1 Co 6.13775 * Co_1 83 5.01480 -2.89530 2.03495 1 Co 6.13775 * Co_1 84 0.00000 5.79059 -2.03495 1 Co 6.13775 * Co_1 85 0.00000 5.79059 2.03495 1 Co 6.13775 * Co_1 86 -1.25370 -0.72382 6.10485 1 Co 6.27414 * Co_1 87 1.25370 -0.72382 6.10485 1 Co 6.27414 * Co_1 88 0.00000 1.44765 6.10485 1 Co 6.27414 * Co_1 89 -1.25370 -0.72382 -6.10485 1 Co 6.27414 * Co_1 90 1.25370 -0.72382 -6.10485 1 Co 6.27414 * Co_1 91 0.00000 1.44765 -6.10485 1 Co 6.27414 * Co_1 92 -2.50740 4.34294 -4.06990 1 Co 6.45851 * Co_1 93 -2.50740 -4.34294 4.06990 1 Co 6.45851 * Co_1 94 -2.50740 4.34294 4.06990 1 Co 6.45851 * Co_1 95 2.50740 -4.34294 -4.06990 1 Co 6.45851 * Co_1 96 2.50740 -4.34294 4.06990 1 Co 6.45851 * Co_1 97 5.01480 0.00000 -4.06990 1 Co 6.45851 * Co_1 98 2.50740 4.34294 -4.06990 1 Co 6.45851 * Co_1 99 -2.50740 -4.34294 -4.06990 1 Co 6.45851 * Co_1 100 -5.01480 0.00000 -4.06990 1 Co 6.45851 * Co_1 101 -5.01480 0.00000 4.06990 1 Co 6.45851 * Co_1 102 2.50740 4.34294 4.06990 1 Co 6.45851 * Co_1 103 5.01480 0.00000 4.06990 1 Co 6.45851 * Co_1 104 -6.26850 -0.72382 -2.03495 1 Co 6.63016 * Co_1 105 -6.26850 -0.72382 2.03495 1 Co 6.63016 * Co_1 106 3.76110 -5.06677 2.03495 1 Co 6.63016 * Co_1 107 -3.76110 -5.06677 -2.03495 1 Co 6.63016 * Co_1 108 -3.76110 -5.06677 2.03495 1 Co 6.63016 * Co_1 109 6.26850 -0.72382 -2.03495 1 Co 6.63016 * Co_1 110 3.76110 -5.06677 -2.03495 1 Co 6.63016 * Co_1 111 -2.50740 5.79059 -2.03495 1 Co 6.63016 * Co_1 112 -2.50740 5.79059 2.03495 1 Co 6.63016 * Co_1 113 6.26850 -0.72382 2.03495 1 Co 6.63016 * Co_1 114 2.50740 5.79059 -2.03495 1 Co 6.63016 * Co_1 115 2.50740 5.79059 2.03495 1 Co 6.63016 * Co_1 116 -1.25370 6.51442 0.00000 1 Co 6.63396 * Co_1 117 -5.01480 4.34294 0.00000 1 Co 6.63396 * Co_1 118 -6.26850 2.17147 -0.00000 1 Co 6.63396 * Co_1 119 6.26850 -2.17147 0.00000 1 Co 6.63396 * Co_1 120 5.01480 -4.34294 -0.00000 1 Co 6.63396 * Co_1 121 -6.26850 -2.17147 -0.00000 1 Co 6.63396 * Co_1 122 -5.01480 -4.34294 -0.00000 1 Co 6.63396 * Co_1 123 6.26850 2.17147 0.00000 1 Co 6.63396 * Co_1 124 1.25370 6.51442 0.00000 1 Co 6.63396 * Co_1 125 1.25370 -6.51442 -0.00000 1 Co 6.63396 * Co_1 126 -1.25370 -6.51442 -0.00000 1 Co 6.63396 * Co_1 127 5.01480 4.34294 0.00000 1 Co 6.63396 * Co_1 128 -2.50740 1.44765 -6.10485 1 Co 6.75662 * Co_1 129 -2.50740 1.44765 6.10485 1 Co 6.75662 * Co_1 130 -0.00000 -2.89530 6.10485 1 Co 6.75662 * Co_1 131 2.50740 1.44765 -6.10485 1 Co 6.75662 * Co_1 132 -0.00000 -2.89530 -6.10485 1 Co 6.75662 * Co_1 133 2.50740 1.44765 6.10485 1 Co 6.75662 * Co_1 134 * END