* This feff8 input file was generated by Artemis 0.8.006 * Atoms written by and copyright (c) Bruce Ravel, 1998-2001 TITLE Prussian Blue ICSD23105 TITLE Fe(b) * Fe K edge energy = 7112.0 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 7.0 EXAFS 20 NLEG 4 *** Radius of small cluster for *** self-consistency calculation *** A sphere including 2 shells is *** a good choice *** l_scf = 0 for a solid, 1 for a molecule * r_scf [ l_scf n_scf ca ] SCF 4.0 *** Upper limit of XANES calculation. *** This *must* be uncommented to *** make Feff calculate full multiple *** scattering rather than a path expansion * kmax [ delta_k delta_e ] *XANES 4.0 *** Radius of cluster for Full Multiple *** Scattering calculation *** l_fms = 0 for a solid, 1 for a molecule * r_fms l_fms *FMS 4.22023 0 *** Energy grid over which to calculate *** DOS functions * emin emax eimag * LDOS -30 20 0.1 POTENTIALS * ipot Z element l_scmt l_fms stoichiometry 0 26 Fe 2 2 0.001 1 26 Fe 2 2 7 2 6 C 1 1 18 3 7 N 1 1 18 4 8 O 1 1 14 5 1 H 1 1 28 ATOMS * this list contains 251 atoms * x y z ipot tag distance 0.00000 0.00000 0.00000 0 Fe(b) 0.00000 0 1.91828 0.00000 0.00000 2 C 1.91828 1 -1.91828 0.00000 0.00000 2 C 1.91828 2 0.00000 1.91828 0.00000 2 C 1.91828 3 0.00000 -1.91828 0.00000 2 C 1.91828 4 0.00000 0.00000 1.91828 2 C 1.91828 5 0.00000 0.00000 -1.91828 2 C 1.91828 6 * 2.50828 0.63977 0.63977 5 H 2.66647 7 * -2.50828 0.63977 0.63977 5 H 2.66647 8 * 0.63977 2.50828 0.63977 5 H 2.66647 9 * -0.63977 2.50828 0.63977 5 H 2.66647 10 2.50828 -0.63977 0.63977 5 H 2.66647 11 * -2.50828 -0.63977 0.63977 5 H 2.66647 12 0.63977 -2.50828 0.63977 5 H 2.66647 13 * -0.63977 -2.50828 0.63977 5 H 2.66647 14 * 0.63977 0.63977 2.50828 5 H 2.66647 15 * -0.63977 0.63977 2.50828 5 H 2.66647 16 * 0.63977 -0.63977 2.50828 5 H 2.66647 17 * -0.63977 -0.63977 2.50828 5 H 2.66647 18 * 2.50828 0.63977 -0.63977 5 H 2.66647 19 * -2.50828 0.63977 -0.63977 5 H 2.66647 20 * 0.63977 2.50828 -0.63977 5 H 2.66647 21 * -0.63977 2.50828 -0.63977 5 H 2.66647 22 * 2.50828 -0.63977 -0.63977 5 H 2.66647 23 * -2.50828 -0.63977 -0.63977 5 H 2.66647 24 * 0.63977 -2.50828 -0.63977 5 H 2.66647 25 * -0.63977 -2.50828 -0.63977 5 H 2.66647 26 * 0.63977 0.63977 -2.50828 5 H 2.66647 27 * -0.63977 0.63977 -2.50828 5 H 2.66647 28 * 0.63977 -0.63977 -2.50828 5 H 2.66647 29 * -0.63977 -0.63977 -2.50828 5 H 2.66647 30 3.06579 0.00000 0.00000 3 N 3.06579 31 -3.06579 0.00000 0.00000 3 N 3.06579 32 0.00000 3.06579 0.00000 3 N 3.06579 33 0.00000 -3.06579 0.00000 3 N 3.06579 34 0.00000 0.00000 3.06579 3 N 3.06579 35 0.00000 0.00000 -3.06579 3 N 3.06579 36 * 1.80759 1.80759 1.80759 4 O(f) 3.13084 37 * -1.80759 1.80759 1.80759 4 O(f) 3.13084 38 1.80759 -1.80759 1.80759 4 O(f) 3.13084 39 * -1.80759 -1.80759 1.80759 4 O(f) 3.13084 40 * 1.80759 1.80759 -1.80759 4 O(f) 3.13084 41 * -1.80759 1.80759 -1.80759 4 O(f) 3.13084 42 * 1.80759 -1.80759 -1.80759 4 O(f) 3.13084 43 * -1.80759 -1.80759 -1.80759 4 O(f) 3.13084 44 2.53875 2.53875 2.53875 4 O(c) 4.39724 45 -2.53875 2.53875 2.53875 4 O(c) 4.39724 46 * 2.53875 -2.53875 2.53875 4 O(c) 4.39724 47 * -2.53875 -2.53875 2.53875 4 O(c) 4.39724 48 * 2.53875 2.53875 -2.53875 4 O(c) 4.39724 49 * -2.53875 2.53875 -2.53875 4 O(c) 4.39724 50 2.53875 -2.53875 -2.53875 4 O(c) 4.39724 51 -2.53875 -2.53875 -2.53875 4 O(c) 4.39724 52 * 3.26991 3.26991 1.80759 4 O(f) 4.96508 53 * -3.26991 3.26991 1.80759 4 O(f) 4.96508 54 * 3.26991 -3.26991 1.80759 4 O(f) 4.96508 55 -3.26991 -3.26991 1.80759 4 O(f) 4.96508 56 * 3.26991 1.80759 3.26991 4 O(f) 4.96508 57 * -3.26991 1.80759 3.26991 4 O(f) 4.96508 58 * 1.80759 3.26991 3.26991 4 O(f) 4.96508 59 * -1.80759 3.26991 3.26991 4 O(f) 4.96508 60 * 3.26991 -1.80759 3.26991 4 O(f) 4.96508 61 * -3.26991 -1.80759 3.26991 4 O(f) 4.96508 62 * 1.80759 -3.26991 3.26991 4 O(f) 4.96508 63 * -1.80759 -3.26991 3.26991 4 O(f) 4.96508 64 * 3.26991 3.26991 -1.80759 4 O(f) 4.96508 65 * -3.26991 3.26991 -1.80759 4 O(f) 4.96508 66 * 3.26991 -3.26991 -1.80759 4 O(f) 4.96508 67 * -3.26991 -3.26991 -1.80759 4 O(f) 4.96508 68 3.26991 1.80759 -3.26991 4 O(f) 4.96508 69 * -3.26991 1.80759 -3.26991 4 O(f) 4.96508 70 * 1.80759 3.26991 -3.26991 4 O(f) 4.96508 71 -1.80759 3.26991 -3.26991 4 O(f) 4.96508 72 * 3.26991 -1.80759 -3.26991 4 O(f) 4.96508 73 * -3.26991 -1.80759 -3.26991 4 O(f) 4.96508 74 * 1.80759 -3.26991 -3.26991 4 O(f) 4.96508 75 * -1.80759 -3.26991 -3.26991 4 O(f) 4.96508 76 5.07750 0.00000 0.00000 1 Fe(a) 5.07750 77 -5.07750 0.00000 0.00000 1 Fe(a) 5.07750 78 0.00000 5.07750 0.00000 1 Fe(a) 5.07750 79 0.00000 -5.07750 0.00000 1 Fe(a) 5.07750 80 0.00000 0.00000 5.07750 1 Fe(a) 5.07750 81 0.00000 0.00000 -5.07750 1 Fe(a) 5.07750 82 4.43774 2.56921 0.63977 5 H 5.16756 83 -4.43774 2.56921 0.63977 5 H 5.16756 84 2.56921 4.43774 0.63977 5 H 5.16756 85 -2.56921 4.43774 0.63977 5 H 5.16756 86 * 4.43774 -2.56921 0.63977 5 H 5.16756 87 -4.43774 -2.56921 0.63977 5 H 5.16756 88 * 2.56921 -4.43774 0.63977 5 H 5.16756 89 -2.56921 -4.43774 0.63977 5 H 5.16756 90 * 4.43774 0.63977 2.56921 5 H 5.16756 91 * -4.43774 0.63977 2.56921 5 H 5.16756 92 * 0.63977 4.43774 2.56921 5 H 5.16756 93 * -0.63977 4.43774 2.56921 5 H 5.16756 94 * 4.43774 -0.63977 2.56921 5 H 5.16756 95 * -4.43774 -0.63977 2.56921 5 H 5.16756 96 * 0.63977 -4.43774 2.56921 5 H 5.16756 97 * -0.63977 -4.43774 2.56921 5 H 5.16756 98 * 2.56921 0.63977 4.43774 5 H 5.16756 99 * -2.56921 0.63977 4.43774 5 H 5.16756 100 * 0.63977 2.56921 4.43774 5 H 5.16756 101 * -0.63977 2.56921 4.43774 5 H 5.16756 102 * 2.56921 -0.63977 4.43774 5 H 5.16756 103 * -2.56921 -0.63977 4.43774 5 H 5.16756 104 * 0.63977 -2.56921 4.43774 5 H 5.16756 105 * -0.63977 -2.56921 4.43774 5 H 5.16756 106 4.43774 2.56921 -0.63977 5 H 5.16756 107 -4.43774 2.56921 -0.63977 5 H 5.16756 108 2.56921 4.43774 -0.63977 5 H 5.16756 109 -2.56921 4.43774 -0.63977 5 H 5.16756 110 4.43774 -2.56921 -0.63977 5 H 5.16756 111 -4.43774 -2.56921 -0.63977 5 H 5.16756 112 2.56921 -4.43774 -0.63977 5 H 5.16756 113 -2.56921 -4.43774 -0.63977 5 H 5.16756 114 * 4.43774 0.63977 -2.56921 5 H 5.16756 115 * -4.43774 0.63977 -2.56921 5 H 5.16756 116 * 0.63977 4.43774 -2.56921 5 H 5.16756 117 * -0.63977 4.43774 -2.56921 5 H 5.16756 118 * 4.43774 -0.63977 -2.56921 5 H 5.16756 119 * -4.43774 -0.63977 -2.56921 5 H 5.16756 120 * 0.63977 -4.43774 -2.56921 5 H 5.16756 121 * -0.63977 -4.43774 -2.56921 5 H 5.16756 122 * 2.56921 0.63977 -4.43774 5 H 5.16756 123 * -2.56921 0.63977 -4.43774 5 H 5.16756 124 * 0.63977 2.56921 -4.43774 5 H 5.16756 125 * -0.63977 2.56921 -4.43774 5 H 5.16756 126 * 2.56921 -0.63977 -4.43774 5 H 5.16756 127 * -2.56921 -0.63977 -4.43774 5 H 5.16756 128 * 0.63977 -2.56921 -4.43774 5 H 5.16756 129 * -0.63977 -2.56921 -4.43774 5 H 5.16756 130 5.07750 2.01171 0.00000 4 O 5.46150 131 -5.07750 2.01171 0.00000 3 N 5.46150 132 2.01171 5.07750 0.00000 3 N 5.46150 133 -2.01171 5.07750 0.00000 3 N 5.46150 134 5.07750 -2.01171 0.00000 3 N 5.46150 135 -5.07750 -2.01171 0.00000 4 O 5.46150 136 2.01171 -5.07750 0.00000 3 N 5.46150 137 -2.01171 -5.07750 0.00000 3 N 5.46150 138 5.07750 0.00000 2.01171 3 N 5.46150 139 -5.07750 0.00000 2.01171 3 N 5.46150 140 0.00000 5.07750 2.01171 4 O 5.46150 141 0.00000 -5.07750 2.01171 3 N 5.46150 142 2.01171 0.00000 5.07750 4 O 5.46150 143 -2.01171 0.00000 5.07750 3 N 5.46150 144 0.00000 2.01171 5.07750 3 N 5.46150 145 0.00000 -2.01171 5.07750 3 N 5.46150 146 5.07750 0.00000 -2.01171 3 N 5.46150 147 -5.07750 0.00000 -2.01171 3 N 5.46150 148 0.00000 5.07750 -2.01171 3 N 5.46150 149 0.00000 -5.07750 -2.01171 4 O 5.46150 150 2.01171 0.00000 -5.07750 3 N 5.46150 151 -2.01171 0.00000 -5.07750 4 O 5.46150 152 0.00000 2.01171 -5.07750 3 N 5.46150 153 0.00000 -2.01171 -5.07750 3 N 5.46150 154 * 5.07750 3.15922 0.00000 2 C 5.98011 155 -5.07750 3.15922 0.00000 2 C 5.98011 156 3.15922 5.07750 0.00000 2 C 5.98011 157 -3.15922 5.07750 0.00000 2 C 5.98011 158 5.07750 -3.15922 0.00000 2 C 5.98011 159 * -5.07750 -3.15922 0.00000 2 C 5.98011 160 3.15922 -5.07750 0.00000 2 C 5.98011 161 -3.15922 -5.07750 0.00000 2 C 5.98011 162 5.07750 0.00000 3.15922 2 C 5.98011 163 -5.07750 0.00000 3.15922 2 C 5.98011 164 * 0.00000 5.07750 3.15922 2 C 5.98011 165 0.00000 -5.07750 3.15922 2 C 5.98011 166 * 3.15922 0.00000 5.07750 2 C 5.98011 167 -3.15922 0.00000 5.07750 2 C 5.98011 168 0.00000 3.15922 5.07750 2 C 5.98011 169 0.00000 -3.15922 5.07750 2 C 5.98011 170 5.07750 0.00000 -3.15922 2 C 5.98011 171 -5.07750 0.00000 -3.15922 2 C 5.98011 172 0.00000 5.07750 -3.15922 2 C 5.98011 173 * 0.00000 -5.07750 -3.15922 2 C 5.98011 174 3.15922 0.00000 -5.07750 2 C 5.98011 175 * -3.15922 0.00000 -5.07750 2 C 5.98011 176 0.00000 3.15922 -5.07750 2 C 5.98011 177 0.00000 -3.15922 -5.07750 2 C 5.98011 178 5.71727 2.56921 0.63977 5 H 6.30058 179 * -5.71727 2.56921 0.63977 5 H 6.30058 180 * 2.56921 5.71727 0.63977 5 H 6.30058 181 * -2.56921 5.71727 0.63977 5 H 6.30058 182 * 5.71727 -2.56921 0.63977 5 H 6.30058 183 -5.71727 -2.56921 0.63977 5 H 6.30058 184 * 2.56921 -5.71727 0.63977 5 H 6.30058 185 * -2.56921 -5.71727 0.63977 5 H 6.30058 186 * 5.71727 0.63977 2.56921 5 H 6.30058 187 * -5.71727 0.63977 2.56921 5 H 6.30058 188 0.63977 5.71727 2.56921 5 H 6.30058 189 -0.63977 5.71727 2.56921 5 H 6.30058 190 * 5.71727 -0.63977 2.56921 5 H 6.30058 191 * -5.71727 -0.63977 2.56921 5 H 6.30058 192 * 0.63977 -5.71727 2.56921 5 H 6.30058 193 * -0.63977 -5.71727 2.56921 5 H 6.30058 194 2.56921 0.63977 5.71727 5 H 6.30058 195 * -2.56921 0.63977 5.71727 5 H 6.30058 196 * 0.63977 2.56921 5.71727 5 H 6.30058 197 * -0.63977 2.56921 5.71727 5 H 6.30058 198 2.56921 -0.63977 5.71727 5 H 6.30058 199 * -2.56921 -0.63977 5.71727 5 H 6.30058 200 * 0.63977 -2.56921 5.71727 5 H 6.30058 201 * -0.63977 -2.56921 5.71727 5 H 6.30058 202 5.71727 2.56921 -0.63977 5 H 6.30058 203 * -5.71727 2.56921 -0.63977 5 H 6.30058 204 * 2.56921 5.71727 -0.63977 5 H 6.30058 205 * -2.56921 5.71727 -0.63977 5 H 6.30058 206 * 5.71727 -2.56921 -0.63977 5 H 6.30058 207 -5.71727 -2.56921 -0.63977 5 H 6.30058 208 * 2.56921 -5.71727 -0.63977 5 H 6.30058 209 * -2.56921 -5.71727 -0.63977 5 H 6.30058 210 * 5.71727 0.63977 -2.56921 5 H 6.30058 211 * -5.71727 0.63977 -2.56921 5 H 6.30058 212 * 0.63977 5.71727 -2.56921 5 H 6.30058 213 * -0.63977 5.71727 -2.56921 5 H 6.30058 214 * 5.71727 -0.63977 -2.56921 5 H 6.30058 215 * -5.71727 -0.63977 -2.56921 5 H 6.30058 216 0.63977 -5.71727 -2.56921 5 H 6.30058 217 -0.63977 -5.71727 -2.56921 5 H 6.30058 218 * 2.56921 0.63977 -5.71727 5 H 6.30058 219 -2.56921 0.63977 -5.71727 5 H 6.30058 220 * 0.63977 2.56921 -5.71727 5 H 6.30058 221 * -0.63977 2.56921 -5.71727 5 H 6.30058 222 * 2.56921 -0.63977 -5.71727 5 H 6.30058 223 -2.56921 -0.63977 -5.71727 5 H 6.30058 224 * 0.63977 -2.56921 -5.71727 5 H 6.30058 225 * -0.63977 -2.56921 -5.71727 5 H 6.30058 226 * 4.43774 4.43774 2.50828 5 H 6.75859 227 * -4.43774 4.43774 2.50828 5 H 6.75859 228 * 4.43774 -4.43774 2.50828 5 H 6.75859 229 * -4.43774 -4.43774 2.50828 5 H 6.75859 230 * 4.43774 2.50828 4.43774 5 H 6.75859 231 * -4.43774 2.50828 4.43774 5 H 6.75859 232 * 2.50828 4.43774 4.43774 5 H 6.75859 233 * -2.50828 4.43774 4.43774 5 H 6.75859 234 * 4.43774 -2.50828 4.43774 5 H 6.75859 235 * -4.43774 -2.50828 4.43774 5 H 6.75859 236 * 2.50828 -4.43774 4.43774 5 H 6.75859 237 * -2.50828 -4.43774 4.43774 5 H 6.75859 238 * 4.43774 4.43774 -2.50828 5 H 6.75859 239 * -4.43774 4.43774 -2.50828 5 H 6.75859 240 * 4.43774 -4.43774 -2.50828 5 H 6.75859 241 * -4.43774 -4.43774 -2.50828 5 H 6.75859 242 * 4.43774 2.50828 -4.43774 5 H 6.75859 243 * -4.43774 2.50828 -4.43774 5 H 6.75859 244 * 2.50828 4.43774 -4.43774 5 H 6.75859 245 * -2.50828 4.43774 -4.43774 5 H 6.75859 246 * 4.43774 -2.50828 -4.43774 5 H 6.75859 247 * -4.43774 -2.50828 -4.43774 5 H 6.75859 248 * 2.50828 -4.43774 -4.43774 5 H 6.75859 249 * -2.50828 -4.43774 -4.43774 5 H 6.75859 250 END