* FEFF8 input file generated 2026-04-18 21:48:26 * larixite 2025.5.1 * pymatgetn 2025.10.7 TITLE Formula: Ni(CO2)2 TITLE SpaceGroup: P2_1/c * * 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 0.50000 2b Ni:0.441 * 2 0.00000 0.00000 0.00000 2a Ni:0.559 <- absorber * 3 0.07769 0.12691 0.04255 4e C:0.441 * 4 0.07769 0.12691 0.54255 4e C:0.559 * 5 0.18056 0.19464 0.88697 4e O:0.441 * 6 0.14809 0.21191 0.29186 4e O:0.441 * 7 0.18056 0.19464 0.38697 4e O:0.559 * 8 0.14809 0.21191 0.79186 4e O:0.559 * * 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 28 Ni -1 -1 0.01 1 8 O -1 -1 2 6 C -1 -1 3 28 Ni -1 -1 ATOMS * x y z ipot tag distance site_info index 0.00000 0.00000 0.00000 0 Ni 0.00000 * Ni:0.55 0 0.40064 0.65593 0.01312 2 C 0.76872 * C:0.441 1 -0.40064 -0.65593 -0.01312 2 C 0.76872 * C:0.441 2 0.93113 1.00600 -1.08659 1 O 1.74920 * O:0.441 3 -0.93113 -1.00600 1.08659 1 O 1.74920 * O:0.441 4 0.76369 1.09526 1.13593 1 O 1.75303 * O:0.441 5 -0.76369 -1.09526 -1.13593 1 O 1.75303 * O:0.441 6 0.76369 1.09526 -1.49967 1 O 2.00794 * O:0.559 7 -0.76369 -1.09526 1.49967 1 O 2.00794 * O:0.559 8 0.93113 1.00600 1.54901 1 O 2.06845 * O:0.559 9 -0.93113 -1.00600 -1.54901 1 O 2.06845 * O:0.559 10 -1.64732 1.57825 0.27247 1 O 2.29756 * O:0.559 11 1.64732 -1.57825 -0.27247 1 O 2.29756 * O:0.559 12 -1.81477 1.48899 -0.14061 1 O 2.35165 * O:0.441 13 1.81477 -1.48899 0.14061 1 O 2.35165 * O:0.441 14 0.00000 0.00000 -2.63560 3 Ni 2.63560 * Ni:0.44 15 0.00000 0.00000 2.63560 3 Ni 2.63560 * Ni:0.44 16 0.40064 0.65593 -2.62248 2 C 2.73280 * C:0.559 17 -0.40064 -0.65593 2.62248 2 C 2.73280 * C:0.559 18 -0.40064 -0.65593 -2.64872 2 C 2.75798 * C:0.559 19 0.40064 0.65593 2.64872 2 C 2.75798 * C:0.559 20 -2.17781 1.92832 -1.26342 2 C 3.17136 * C:0.441 21 2.17781 -1.92832 1.26342 2 C 3.17136 * C:0.441 22 -2.17781 1.92832 1.37218 2 C 3.21623 * C:0.559 23 2.17781 -1.92832 -1.37218 2 C 3.21623 * C:0.559 24 1.64732 -1.57825 2.36313 1 O 3.28465 * O:0.441 25 -1.64732 1.57825 -2.36313 1 O 3.28465 * O:0.441 26 1.81477 -1.48899 -2.49499 1 O 3.42570 * O:0.559 27 -1.81477 1.48899 2.49499 1 O 3.42570 * O:0.559 28 -1.81477 1.48899 -2.77621 1 O 3.63563 * O:0.559 29 1.81477 -1.48899 2.77621 1 O 3.63563 * O:0.559 30 -3.34214 -1.48899 0.22314 1 O 3.66562 * O:0.559 31 3.34214 1.48899 -0.22314 1 O 3.66562 * O:0.559 32 -1.64732 1.57825 2.90807 1 O 3.69614 * O:0.441 33 1.64732 -1.57825 -2.90807 1 O 3.69614 * O:0.441 34 -2.97909 -1.92832 -1.28966 2 C 3.77579 * C:0.441 35 2.97909 1.92832 1.28966 2 C 3.77579 * C:0.441 36 -2.97909 -1.92832 1.34594 2 C 3.79539 * C:0.559 37 2.97909 1.92832 -1.34594 2 C 3.79539 * C:0.559 38 -3.50959 -1.57825 -0.18995 1 O 3.85281 * O:0.441 39 3.50959 1.57825 0.18995 1 O 3.85281 * O:0.441 40 -2.57845 2.58425 -1.27654 3 Ni 3.86734 * Ni:0.55 41 2.57845 -2.58425 1.27654 3 Ni 3.86734 * Ni:0.55 42 -2.57845 -2.58425 -1.27654 3 Ni 3.86734 * Ni:0.55 43 2.57845 2.58425 1.27654 3 Ni 3.86734 * Ni:0.55 44 -2.57845 2.58425 1.35906 3 Ni 3.89536 * Ni:0.44 45 2.57845 -2.58425 -1.35906 3 Ni 3.89536 * Ni:0.44 46 -2.57845 -2.58425 1.35906 3 Ni 3.89536 * Ni:0.44 47 2.57845 2.58425 -1.35906 3 Ni 3.89536 * Ni:0.44 48 -1.64732 -3.59025 0.27247 1 O 3.95952 * O:0.559 49 1.64732 3.59025 -0.27247 1 O 3.95952 * O:0.559 50 -0.93113 -1.00600 3.72219 1 O 3.96658 * O:0.559 51 0.93113 1.00600 -3.72219 1 O 3.96658 * O:0.559 52 -0.76369 -1.09526 -3.77153 1 O 4.00090 * O:0.559 53 0.76369 1.09526 3.77153 1 O 4.00090 * O:0.559 54 -2.17781 -3.24018 -1.26342 2 C 4.10340 * C:0.441 55 2.17781 3.24018 1.26342 2 C 4.10340 * C:0.441 56 -1.81477 -3.67951 -0.14061 1 O 4.10511 * O:0.441 57 1.81477 3.67951 0.14061 1 O 4.10511 * O:0.441 58 -2.17781 -3.24018 1.37218 2 C 4.13818 * C:0.559 59 2.17781 3.24018 -1.37218 2 C 4.13818 * C:0.559 60 -0.76369 4.07324 -1.13593 1 O 4.29708 * O:0.441 61 0.76369 -4.07324 1.13593 1 O 4.29708 * O:0.441 62 -0.76369 -1.09526 4.13527 1 O 4.34549 * O:0.441 63 0.76369 1.09526 -4.13527 1 O 4.34549 * O:0.441 64 -3.34214 -1.48899 -2.41246 1 O 4.38258 * O:0.441 65 3.34214 1.48899 2.41246 1 O 4.38258 * O:0.441 66 -0.93113 4.16250 1.08659 1 O 4.40160 * O:0.441 67 0.93113 -4.16250 -1.08659 1 O 4.40160 * O:0.441 68 -0.93113 -1.00600 -4.18461 1 O 4.40341 * O:0.441 69 0.93113 1.00600 4.18461 1 O 4.40341 * O:0.441 70 -0.76369 4.07324 1.49967 1 O 4.40722 * O:0.559 71 0.76369 -4.07324 -1.49967 1 O 4.40722 * O:0.559 72 -4.22578 1.00600 -1.00406 1 O 4.45840 * O:0.559 73 4.22578 -1.00600 1.00406 1 O 4.45840 * O:0.559 74 -0.40064 4.51257 -0.01312 2 C 4.53033 * C:0.441 75 0.40064 -4.51257 0.01312 2 C 4.53033 * C:0.441 76 -0.93113 4.16250 -1.54901 1 O 4.53794 * O:0.559 77 0.93113 -4.16250 1.54901 1 O 4.53794 * O:0.559 78 -3.50959 -1.57825 2.44565 1 O 4.55953 * O:0.559 79 3.50959 1.57825 -2.44565 1 O 4.55953 * O:0.559 80 -2.97909 3.24018 -1.28966 2 C 4.58661 * C:0.441 81 2.97909 -3.24018 1.28966 2 C 4.58661 * C:0.441 82 -2.97909 3.24018 1.34594 2 C 4.60276 * C:0.559 83 2.97909 -3.24018 -1.34594 2 C 4.60276 * C:0.559 84 -1.64732 -3.59025 -2.36313 1 O 4.60303 * O:0.441 85 1.64732 3.59025 2.36313 1 O 4.60303 * O:0.441 86 -4.22578 1.00600 1.63154 1 O 4.64016 * O:0.441 87 4.22578 -1.00600 -1.63154 1 O 4.64016 * O:0.441 88 -3.34214 -1.48899 2.85874 1 O 4.64321 * O:0.441 89 3.34214 1.48899 -2.85874 1 O 4.64321 * O:0.441 90 -4.39322 1.09526 1.21845 1 O 4.68877 * O:0.559 91 4.39322 -1.09526 -1.21845 1 O 4.68877 * O:0.559 92 -4.39322 1.09526 -1.41715 1 O 4.74429 * O:0.441 93 4.39322 -1.09526 1.41715 1 O 4.74429 * O:0.441 94 -3.50959 -1.57825 -2.82555 1 O 4.77408 * O:0.559 95 3.50959 1.57825 2.82555 1 O 4.77408 * O:0.559 96 -1.81477 -3.67951 2.49499 1 O 4.80178 * O:0.559 97 1.81477 3.67951 -2.49499 1 O 4.80178 * O:0.559 98 -4.75627 0.65593 0.09564 2 C 4.80224 * C:0.559 99 4.75627 -0.65593 -0.09564 2 C 4.80224 * C:0.559 100 2.17781 -1.92832 3.89902 2 C 4.86453 * C:0.559 101 -2.17781 1.92832 -3.89902 2 C 4.86453 * C:0.559 102 -1.64732 -3.59025 2.90807 1 O 4.90514 * O:0.441 103 1.64732 3.59025 -2.90807 1 O 4.90514 * O:0.441 104 -2.17781 1.92832 4.00778 2 C 4.95213 * C:0.441 105 2.17781 -1.92832 -4.00778 2 C 4.95213 * C:0.441 106 -1.81477 -3.67951 -2.77621 1 O 4.95374 * O:0.559 107 1.81477 3.67951 2.77621 1 O 4.95374 * O:0.559 108 -3.34214 3.67951 0.22314 1 O 4.97579 * O:0.559 109 3.34214 -3.67951 -0.22314 1 O 4.97579 * O:0.559 110 -3.50959 3.59025 -0.18995 1 O 5.02426 * O:0.441 111 3.50959 -3.59025 0.18995 1 O 5.02426 * O:0.441 112 -5.15691 0.00000 0.08252 3 Ni 5.15757 * Ni:0.44 113 5.15691 0.00000 -0.08252 3 Ni 5.15757 * Ni:0.44 114 -0.00000 -5.16850 -0.00000 3 Ni 5.16850 * Ni:0.55 115 0.00000 5.16850 0.00000 3 Ni 5.16850 * Ni:0.55 116 -0.40064 4.51257 2.62248 2 C 5.23461 * C:0.559 117 0.40064 -4.51257 -2.62248 2 C 5.23461 * C:0.559 118 -0.40064 4.51257 -2.64872 2 C 5.24781 * C:0.559 119 0.40064 -4.51257 2.64872 2 C 5.24781 * C:0.559 120 0.00000 0.00000 -5.27120 3 Ni 5.27120 * Ni:0.55 121 0.00000 0.00000 5.27120 3 Ni 5.27120 * Ni:0.55 122 -2.97909 -1.92832 -3.92526 2 C 5.29160 * C:0.559 123 2.97909 1.92832 3.92526 2 C 5.29160 * C:0.559 124 0.40064 0.65593 -5.25808 2 C 5.31396 * C:0.441 125 -0.40064 -0.65593 5.25808 2 C 5.31396 * C:0.441 126 -2.97909 -1.92832 3.98154 2 C 5.33349 * C:0.441 127 2.97909 1.92832 -3.98154 2 C 5.33349 * C:0.441 128 -0.40064 -0.65593 -5.28432 2 C 5.33992 * C:0.441 129 0.40064 0.65593 5.28432 2 C 5.33992 * C:0.441 130 -2.57845 2.58425 -3.91214 3 Ni 5.35085 * Ni:0.44 131 2.57845 -2.58425 3.91214 3 Ni 5.35085 * Ni:0.44 132 -2.57845 -2.58425 -3.91214 3 Ni 5.35085 * Ni:0.44 133 2.57845 2.58425 3.91214 3 Ni 5.35085 * Ni:0.44 134 -2.57845 2.58425 3.99466 3 Ni 5.41148 * Ni:0.55 135 2.57845 -2.58425 -3.99466 3 Ni 5.41148 * Ni:0.55 136 -2.57845 -2.58425 3.99466 3 Ni 5.41148 * Ni:0.55 137 2.57845 2.58425 -3.99466 3 Ni 5.41148 * Ni:0.55 138 -4.75627 0.65593 -2.53996 2 C 5.43173 * C:0.441 139 4.75627 -0.65593 2.53996 2 C 5.43173 * C:0.441 140 -1.64732 1.57825 -4.99873 1 O 5.49471 * O:0.559 141 1.64732 -1.57825 4.99873 1 O 5.49471 * O:0.559 142 -2.17781 -3.24018 -3.89902 2 C 5.51761 * C:0.559 143 2.17781 3.24018 3.89902 2 C 5.51761 * C:0.559 144 -4.75627 0.65593 2.73124 2 C 5.52377 * C:0.441 145 4.75627 -0.65593 -2.73124 2 C 5.52377 * C:0.441 146 -3.34214 3.67951 -2.41246 1 O 5.52527 * O:0.441 147 3.34214 -3.67951 2.41246 1 O 5.52527 * O:0.441 148 3.50959 -3.59025 -2.44565 1 O 5.58465 * O:0.559 149 -3.50959 3.59025 2.44565 1 O 5.58465 * O:0.559 150 -2.17781 -3.24018 4.00778 2 C 5.59500 * C:0.441 151 2.17781 3.24018 -4.00778 2 C 5.59500 * C:0.441 152 -5.55755 -0.65593 0.06941 2 C 5.59655 * C:0.559 153 5.55755 0.65593 -0.06941 2 C 5.59655 * C:0.559 154 -0.76369 4.07324 -3.77153 1 O 5.60347 * O:0.559 155 0.76369 -4.07324 3.77153 1 O 5.60347 * O:0.559 156 -1.81477 1.48899 5.13059 1 O 5.64211 * O:0.441 157 1.81477 -1.48899 -5.13059 1 O 5.64211 * O:0.441 158 -0.93113 4.16250 3.72219 1 O 5.66111 * O:0.559 159 0.93113 -4.16250 -3.72219 1 O 5.66111 * O:0.559 160 -4.22578 1.00600 -3.63966 1 O 5.66713 * O:0.441 161 4.22578 -1.00600 3.63966 1 O 5.66713 * O:0.441 162 -3.34214 3.67951 2.85874 1 O 5.73420 * O:0.441 163 3.34214 -3.67951 -2.85874 1 O 5.73420 * O:0.441 164 -5.15691 0.00000 -2.55308 3 Ni 5.75429 * Ni:0.55 165 5.15691 0.00000 2.55308 3 Ni 5.75429 * Ni:0.55 166 -3.50959 3.59025 -2.82555 1 O 5.76115 * O:0.559 167 3.50959 -3.59025 2.82555 1 O 5.76115 * O:0.559 168 -0.00000 -5.16850 2.63560 3 Ni 5.80170 * Ni:0.44 169 0.00000 5.16850 -2.63560 3 Ni 5.80170 * Ni:0.44 170 -0.00000 -5.16850 -2.63560 3 Ni 5.80170 * Ni:0.44 171 0.00000 5.16850 2.63560 3 Ni 5.80170 * Ni:0.44 172 -5.15691 0.00000 2.71812 3 Ni 5.82940 * Ni:0.55 173 5.15691 0.00000 -2.71812 3 Ni 5.82940 * Ni:0.55 174 -0.40064 -5.82443 -0.01312 2 C 5.83821 * C:0.441 175 0.40064 5.82443 0.01312 2 C 5.83821 * C:0.441 176 -0.76369 4.07324 4.13527 1 O 5.85449 * O:0.441 177 0.76369 -4.07324 -4.13527 1 O 5.85449 * O:0.441 178 -2.97909 3.24018 -3.92526 2 C 5.89758 * C:0.559 179 2.97909 -3.24018 3.92526 2 C 5.89758 * C:0.559 180 -1.81477 1.48899 -5.41181 1 O 5.89900 * O:0.441 181 1.81477 -1.48899 5.41181 1 O 5.89900 * O:0.441 182 -2.97909 3.24018 3.98154 2 C 5.93519 * C:0.441 183 2.97909 -3.24018 -3.98154 2 C 5.93519 * C:0.441 184 -4.39322 1.09526 3.85405 1 O 5.94590 * O:0.441 185 4.39322 -1.09526 -3.85405 1 O 5.94590 * O:0.441 186 -0.93113 4.16250 -4.18461 1 O 5.97532 * O:0.441 187 0.93113 -4.16250 4.18461 1 O 5.97532 * O:0.441 188 -1.64732 1.57825 5.54367 1 O 5.99474 * O:0.559 189 1.64732 -1.57825 -5.54367 1 O 5.99474 * O:0.559 190 -4.22578 -4.16250 -1.00406 1 O 6.01596 * O:0.559 191 4.22578 4.16250 1.00406 1 O 6.01596 * O:0.559 192 -4.39322 1.09526 -4.05275 1 O 6.07658 * O:0.559 193 4.39322 -1.09526 4.05275 1 O 6.07658 * O:0.559 194 -4.22578 1.00600 4.26714 1 O 6.08914 * O:0.559 195 4.22578 -1.00600 -4.26714 1 O 6.08914 * O:0.559 196 -5.92060 -1.09526 -1.05340 1 O 6.11250 * O:0.559 197 5.92060 1.09526 1.05340 1 O 6.11250 * O:0.559 198 -4.39322 -4.07324 1.21845 1 O 6.11362 * O:0.559 199 4.39322 4.07324 -1.21845 1 O 6.11362 * O:0.559 200 -4.22578 -4.16250 1.63154 1 O 6.15187 * O:0.441 201 4.22578 4.16250 -1.63154 1 O 6.15187 * O:0.441 202 -4.39322 -4.07324 -1.41715 1 O 6.15630 * O:0.441 203 4.39322 4.07324 1.41715 1 O 6.15630 * O:0.441 204 -5.55755 -0.65593 -2.56619 2 C 6.15646 * C:0.441 205 5.55755 0.65593 2.56619 2 C 6.15646 * C:0.441 206 -5.55755 -0.65593 2.70501 2 C 6.21560 * C:0.441 207 5.55755 0.65593 -2.70501 2 C 6.21560 * C:0.441 208 -5.92060 -1.09526 1.58220 1 O 6.22546 * O:0.441 209 5.92060 1.09526 -1.58220 1 O 6.22546 * O:0.441 210 -3.34214 -1.48899 -5.04806 1 O 6.23458 * O:0.559 211 3.34214 1.48899 5.04806 1 O 6.23458 * O:0.559 212 -6.08804 -1.00600 1.16911 1 O 6.28037 * O:0.559 213 6.08804 1.00600 -1.16911 1 O 6.28037 * O:0.559 214 0.93113 6.17450 -1.08659 1 O 6.33815 * O:0.441 215 -0.93113 -6.17450 1.08659 1 O 6.33815 * O:0.441 216 -6.08804 -1.00600 -1.46649 1 O 6.34246 * O:0.441 217 6.08804 1.00600 1.46649 1 O 6.34246 * O:0.441 218 -1.64732 -3.59025 -4.99873 1 O 6.37109 * O:0.559 219 1.64732 3.59025 4.99873 1 O 6.37109 * O:0.559 220 -3.50959 -1.57825 5.08125 1 O 6.37395 * O:0.441 221 3.50959 1.57825 -5.08125 1 O 6.37395 * O:0.441 222 -0.40064 -5.82443 2.62248 2 C 6.40015 * C:0.559 223 0.40064 5.82443 -2.62248 2 C 6.40015 * C:0.559 224 -0.40064 -5.82443 -2.64872 2 C 6.41095 * C:0.559 225 0.40064 5.82443 2.64872 2 C 6.41095 * C:0.559 226 -0.76369 -6.26376 -1.13593 1 O 6.41157 * O:0.441 227 0.76369 6.26376 1.13593 1 O 6.41157 * O:0.441 228 0.93113 6.17450 1.54901 1 O 6.43357 * O:0.559 229 -0.93113 -6.17450 -1.54901 1 O 6.43357 * O:0.559 230 -0.76369 -6.26376 1.49967 1 O 6.48590 * O:0.559 231 0.76369 6.26376 -1.49967 1 O 6.48590 * O:0.559 232 -0.93113 -1.00600 6.35779 1 O 6.50388 * O:0.441 233 0.93113 1.00600 -6.35779 1 O 6.50388 * O:0.441 234 -0.76369 -1.09526 -6.40713 1 O 6.54477 * O:0.441 235 0.76369 1.09526 6.40713 1 O 6.54477 * O:0.441 236 -4.75627 -4.51257 0.09564 2 C 6.55702 * C:0.559 237 4.75627 4.51257 -0.09564 2 C 6.55702 * C:0.559 238 -1.81477 -3.67951 5.13059 1 O 6.56925 * O:0.441 239 1.81477 3.67951 -5.13059 1 O 6.56925 * O:0.441 240 -3.34214 -1.48899 5.49434 1 O 6.60112 * O:0.559 241 3.34214 1.48899 -5.49434 1 O 6.60112 * O:0.559 242 -3.50959 -1.57825 -5.46115 1 O 6.68074 * O:0.441 243 3.50959 1.57825 5.46115 1 O 6.68074 * O:0.441 244 -1.81477 -3.67951 -5.41181 1 O 6.79116 * O:0.441 245 1.81477 3.67951 5.41181 1 O 6.79116 * O:0.441 246 -1.64732 -3.59025 5.54367 1 O 6.80705 * O:0.559 247 1.64732 3.59025 -5.54367 1 O 6.80705 * O:0.559 248 0.76369 1.09526 -6.77087 1 O 6.90127 * O:0.559 249 -0.76369 -1.09526 6.77087 1 O 6.90127 * O:0.559 250 -1.81477 6.65749 -0.14061 1 O 6.90184 * O:0.441 251 1.81477 -6.65749 0.14061 1 O 6.90184 * O:0.441 252 -0.40064 4.51257 5.25808 2 C 6.94055 * C:0.441 253 0.40064 -4.51257 -5.25808 2 C 6.94055 * C:0.441 254 -1.64732 6.74675 0.27247 1 O 6.95029 * O:0.559 255 1.64732 -6.74675 -0.27247 1 O 6.95029 * O:0.559 256 -0.93113 -1.00600 -6.82021 1 O 6.95660 * O:0.559 257 0.93113 1.00600 6.82021 1 O 6.95660 * O:0.559 258 -4.22578 -4.16250 -3.63966 1 O 6.95922 * O:0.441 259 4.22578 4.16250 3.63966 1 O 6.95922 * O:0.441 260 -0.40064 4.51257 -5.28432 2 C 6.96044 * C:0.441 261 0.40064 -4.51257 5.28432 2 C 6.96044 * C:0.441 262 -6.80423 1.57825 0.35500 1 O 6.99389 * O:0.441 263 6.80423 -1.57825 -0.35500 1 O 6.99389 * O:0.441 264 * END