occupancy numbers vs stochiometry with TkAtoms
Hi Bruce, I have an inquiry about the Li XANES of a Li silicate Li4SiO4 with the following atoms.inp input file: ------------------------------------------------- title name: Li4SiO4 monoclinic structure title sites1: Si, O1-3, Li1-6 space = P 21/M a=5.14 b=6.10 c=5.30 beta=90.5 core = Li atoms # elem. x y z tag occ Si 0.6640 0.25 0.3252 Si 1. O 0.7737 0.0303 0.1842 O1 1. O 0.3526 0.25 0.3178 O2 1. O 0.7677 0.25 0.6210 O3 1. Li 0.165 0.009 0.174 Li1 0.667 Li 0.398 0.25 0.711 Li2 0.50 Li 0.164 0.25 0.644 Li 0.50 Li 0.398 0.964 0.150 Li4 0.333 Li 0.048 0.034 0.449 Li5 0.333 Li 0.057 0.25 0.981 Li6 0.334 ------------------------------------------------- The "confusing" thing, to me at least, is how TkAtoms interprets the occupation numbers, since the feff8 template gives the wrong stoichiometry for Li (should be identical to that for O, i.e. 8). POTENTIALS * ipot Z element l_scmt l_fms stoichiometry 0 3 Li 1 1 0.001 1 14 Si 2 2 2 2 8 O 1 1 8 3 3 Li 1 1 18 Questions: 1) what is the recommended procedure for lattices with non-integer occupation? The Atoms documentation seems not very specific on this point, though it does emphasize the "confusing" aspects of the problem and the fact that it is easy to generate nonsense feff.inp. For example I could edit the feff.inp file that is generated and cut out *arbitrarily* some fraction of the atoms of a given tag, e.g., 2/3 of the Li1s, 1/2 of the Li2s, etc. But I also must edit the stoichiometry so the potentials come out right. But this procedure does seem arbitrary. Also, it appears that the Li atoms in this material are not all distinguishable so one has to take a linear combination FEFF runs for the different input Li sites. 2) can TkAtoms take the occupancy into account in determining the stoichiometry? Thanks much for your comments on this. Cheers, John Rehr The full feff.inp file is attached: * This feff8 input file was generated by TkAtoms 3.0beta7 * Atoms written by and copyright (c) Bruce Ravel, 1998-2001 TITLE name: Li4SiO4 monoclinic structure TITLE sites1: Si, O1-3, Li1-6 * Li K edge energy = 54.70 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 0 *** ixc=0 means to use Hedin-Lundqvist * ixc [ Vr Vi ] EXCHANGE 0 *** 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 4.11922 0 *** Energy grid over which to calculate *** DOS functions * emin emax eimag LDOS -30 20 0.1 *** for EXAFS: RMAX 10.0 and uncomment *** the EXAFS card RPATH 0.1 *EXAFS 20 POTENTIALS * ipot Z element l_scmt l_fms stoichiometry 0 3 Li 1 1 0.001 1 14 Si 2 2 2 2 8 O 1 1 8 3 3 Li 1 1 18 ATOMS * this list contains 720 atoms * x y z ipot tag distance 0.00000 0.00000 0.00000 0 Li6 0.00000 0 0.55510 1.47010 1.01806 3 Li1 1.87237 1 0.55510 -1.47010 1.01806 3 Li1 1.87237 2 0.54996 0.00000 -1.79090 3 Li 1.87344 3 -1.14104 1.57990 -0.81154 3 Li1 2.11108 4 -1.14104 -1.57990 -0.81154 3 Li1 2.11108 5 0.87017 1.70983 -0.88315 2 O1 2.11203 6 0.87017 -1.70983 -0.88315 2 O1 2.11203 7 -1.45611 1.34017 1.08967 2 O1 2.25913 8 -1.45611 -1.34017 1.08967 2 O1 2.25913 9 1.75267 0.00000 -1.44630 3 Li2 2.27236 10 1.51933 0.00000 1.77178 2 O2 2.33400 11 -1.48695 0.00000 -1.89502 2 O3 2.40876 12 1.75267 1.74460 0.88040 3 Li4 2.62500 13 1.75267 -1.74460 0.88040 3 Li4 2.62500 14 -2.01994 0.00000 1.84189 1 Si 2.73363 15 -2.33861 1.30540 -0.67389 3 Li4 2.76176 16 -2.33861 -1.30540 -0.67389 3 Li4 2.76176 17 -0.04626 1.31760 2.48080 3 Li5 2.80938 18 -0.04626 -1.31760 2.48080 3 Li5 2.80938 19 -0.53968 1.73240 -2.27429 3 Li5 2.90944 20 -0.53968 -1.73240 -2.27429 3 Li5 2.90944 21 -0.04626 1.31760 -2.81920 3 Li5 3.11225 22 -0.04626 -1.31760 -2.81920 3 Li5 3.11225 23 -0.58594 3.05000 0.20651 3 Li6 3.11263 24 -0.58594 -3.05000 0.20651 3 Li6 3.11263 25 2.80119 1.30540 -0.71875 3 Li4 3.17291 26 2.80119 -1.30540 -0.71875 3 Li4 3.17291 27 -0.53968 1.73240 3.02571 3 Li5 3.52808 28 -0.53968 -1.73240 3.02571 3 Li5 3.52808 29 0.54996 0.00000 3.50910 3 Li 3.55193 30 3.11986 0.00000 1.79703 1 Si 3.60040 31 -3.38713 0.00000 -1.40144 3 Li2 3.66561 32 -1.48695 0.00000 3.40498 2 O3 3.71549 33 1.43401 3.05000 -1.63537 1 Si 3.74611 34 1.43401 -3.05000 -1.63537 1 Si 3.74611 35 0.90101 3.05000 2.10154 2 O3 3.81193 36 0.90101 -3.05000 2.10154 2 O3 3.81193 37 -1.13590 3.05000 1.99741 3 Li 3.81869 38 -1.13590 -3.05000 1.99741 3 Li 3.81869 39 1.51933 0.00000 -3.52822 2 O2 3.84144 40 -3.38713 1.74460 0.92526 3 Li4 3.92076 41 -3.38713 -1.74460 0.92526 3 Li4 3.92076 42 -2.01994 0.00000 -3.45811 1 Si 4.00484 43 -2.10526 3.05000 -1.56527 2 O2 4.02302 44 -2.10526 -3.05000 -1.56527 2 O2 4.02302 45 -3.62048 0.00000 1.81664 2 O2 4.05068 46 3.68370 1.34017 1.04481 2 O1 4.05676 47 3.68370 -1.34017 1.04481 2 O1 4.05676 48 3.65286 0.00000 -1.93988 2 O3 4.13600 49 -2.33861 3.05000 1.65281 3 Li2 4.18370 50 -2.33861 -3.05000 1.65281 3 Li2 4.18370 51 1.75267 0.00000 3.85370 3 Li2 4.23354 52 3.99877 1.57990 -0.85640 3 Li1 4.38402 53 3.99877 -1.57990 -0.85640 3 Li1 4.38402 54 2.80119 3.05000 1.60795 3 Li2 4.44238 55 2.80119 -3.05000 1.60795 3 Li2 4.44238 56 0.90101 3.05000 -3.19846 2 O3 4.51049 57 0.90101 -3.05000 -3.19846 2 O3 4.51049 58 0.55510 1.47010 -4.28194 3 Li1 4.56118 59 0.55510 -1.47010 -4.28194 3 Li1 4.56118 60 0.87017 4.39017 -0.88315 2 O1 4.56188 61 0.87017 -4.39017 -0.88315 2 O1 4.56188 62 3.03454 3.05000 -1.61012 2 O2 4.59385 63 3.03454 -3.05000 -1.61012 2 O2 4.59385 64 -1.13590 3.05000 -3.30259 3 Li 4.63679 65 -1.13590 -3.05000 -3.30259 3 Li 4.63679 66 -1.45611 1.34017 -4.21033 2 O1 4.65223 67 -1.45611 -1.34017 -4.21033 2 O1 4.65223 68 -4.26964 1.70983 -0.83830 2 O1 4.67505 69 -4.26964 -1.70983 -0.83830 2 O1 4.67505 70 3.11986 0.00000 -3.50297 1 Si 4.69087 71 -1.14104 4.52010 -0.81154 3 Li1 4.73200 72 -1.14104 -4.52010 -0.81154 3 Li1 4.73200 73 0.55510 4.62990 1.01806 3 Li1 4.77290 74 0.55510 -4.62990 1.01806 3 Li1 4.77290 75 1.75267 4.35540 0.88040 3 Li4 4.77666 76 1.75267 -4.35540 0.88040 3 Li4 4.77666 77 0.87017 1.70983 4.41685 2 O1 4.81552 78 0.87017 -1.70983 4.41685 2 O1 4.81552 79 -1.14104 1.57990 4.48846 3 Li1 4.89329 80 -1.14104 -1.57990 4.48846 3 Li1 4.89329 81 -4.58985 0.00000 -1.74605 3 Li 4.91074 82 -4.58471 1.47010 1.06291 3 Li1 4.93057 83 -4.58471 -1.47010 1.06291 3 Li1 4.93057 84 -0.53968 4.36760 -2.27429 3 Li5 4.95374 85 -0.53968 -4.36760 -2.27429 3 Li5 4.95374 86 3.65286 0.00000 3.36012 2 O3 4.96324 87 1.43401 3.05000 3.66463 1 Si 4.97879 88 1.43401 -3.05000 3.66463 1 Si 4.97879 89 -3.62048 0.00000 -3.48336 2 O2 5.02411 90 -3.70580 3.05000 -1.59052 1 Si 5.05620 91 -3.70580 -3.05000 -1.59052 1 Si 5.05620 92 1.75267 1.74460 -4.41960 3 Li4 5.06442 93 1.75267 -1.74460 -4.41960 3 Li4 5.06442 94 -1.45611 4.75983 1.08967 2 O1 5.09545 95 -1.45611 -4.75983 1.08967 2 O1 5.09545 96 -5.13980 0.00000 0.04485 3 Li6 5.14000 97 5.13980 0.00000 -0.04485 3 Li6 5.14000 98 -3.38713 0.00000 3.89856 3 Li2 5.16444 99 -2.10526 3.05000 3.73473 2 O2 5.26145 100 -2.10526 -3.05000 3.73473 2 O2 5.26145 101 -2.33861 3.05000 -3.64719 3 Li2 5.29845 102 -2.33861 -3.05000 -3.64719 3 Li2 5.29845 103 0.00000 0.00000 5.30000 3 Li6 5.30000 104 0.00000 0.00000 -5.30000 3 Li6 5.30000 105 -0.53968 4.36760 3.02571 3 Li5 5.34061 106 -0.53968 -4.36760 3.02571 3 Li5 5.34061 107 -2.33861 1.30540 4.62611 3 Li4 5.34547 108 -2.33861 -1.30540 4.62611 3 Li4 5.34547 109 -2.33861 4.79460 -0.67389 3 Li4 5.37693 110 -2.33861 -4.79460 -0.67389 3 Li4 5.37693 111 -0.04626 4.78240 2.48080 3 Li5 5.38775 112 -0.04626 -4.78240 2.48080 3 Li5 5.38775 113 4.00391 3.05000 1.95256 3 Li 5.39873 114 4.00391 -3.05000 1.95256 3 Li 5.39873 115 4.60012 1.73240 -2.31914 3 Li5 5.43514 116 4.60012 -1.73240 -2.31914 3 Li5 5.43514 117 4.55387 3.05000 0.16166 3 Li6 5.48328 118 4.55387 -3.05000 0.16166 3 Li6 5.48328 119 2.80119 1.30540 4.58125 3 Li4 5.52618 120 2.80119 -1.30540 4.58125 3 Li4 5.52618 121 2.80119 3.05000 -3.69205 3 Li2 5.54801 122 2.80119 -3.05000 -3.69205 3 Li2 5.54801 123 -0.04626 4.78240 -2.81920 3 Li5 5.55170 124 -0.04626 -4.78240 -2.81920 3 Li5 5.55170 125 -3.38713 4.35540 0.92526 3 Li4 5.59449 126 -3.38713 -4.35540 0.92526 3 Li4 5.59449 127 2.80119 4.79460 -0.71875 3 Li4 5.59924 128 2.80119 -4.79460 -0.71875 3 Li4 5.59924 129 -4.23880 3.05000 2.14639 2 O3 5.64596 130 -4.23880 -3.05000 2.14639 2 O3 5.64596 131 3.03454 3.05000 3.68988 2 O2 5.66799 132 3.03454 -3.05000 3.68988 2 O2 5.66799 133 4.60012 1.73240 2.98086 3 Li5 5.74873 134 4.60012 -1.73240 2.98086 3 Li5 5.74873 135 3.68370 1.34017 -4.25519 2 O1 5.78553 136 3.68370 -1.34017 -4.25519 2 O1 5.78553 137 5.09355 1.31760 2.43595 3 Li5 5.79777 138 5.09355 -1.31760 2.43595 3 Li5 5.79777 139 -3.38713 1.74460 -4.37474 3 Li4 5.80126 140 -3.38713 -1.74460 -4.37474 3 Li4 5.80126 141 -4.58985 0.00000 3.55395 3 Li 5.80494 142 -5.18606 1.31760 2.52566 3 Li5 5.91695 143 -5.18606 -1.31760 2.52566 3 Li5 5.91695 144 5.69490 1.47010 0.97320 3 Li1 5.96156 145 5.69490 -1.47010 0.97320 3 Li1 5.96156 146 -0.58594 3.05000 -5.09349 3 Li6 5.96569 147 -0.58594 -3.05000 -5.09349 3 Li6 5.96569 148 5.68976 0.00000 -1.83575 3 Li 5.97858 149 5.09355 1.31760 -2.86405 3 Li5 5.99025 150 5.09355 -1.31760 -2.86405 3 Li5 5.99025 151 -5.18606 1.31760 -2.77434 3 Li5 6.02730 152 -5.18606 -1.31760 -2.77434 3 Li5 6.02730 153 4.00391 3.05000 -3.34744 3 Li 6.04476 154 4.00391 -3.05000 -3.34744 3 Li 6.04476 155 -3.70580 3.05000 3.70948 1 Si 6.06594 156 -3.70580 -3.05000 3.70948 1 Si 6.06594 157 3.99877 4.52010 -0.85640 3 Li1 6.09548 158 3.99877 -4.52010 -0.85640 3 Li1 6.09548 159 0.00000 6.10000 0.00000 3 Li6 6.10000 160 0.00000 -6.10000 0.00000 3 Li6 6.10000 161 -4.23880 3.05000 -3.15361 2 O3 6.10042 162 -4.23880 -3.05000 -3.15361 2 O3 6.10042 163 3.68370 4.75983 1.04481 2 O1 6.10878 164 3.68370 -4.75983 1.04481 2 O1 6.10878 165 -4.26964 4.39017 -0.83830 2 O1 6.18111 166 -4.26964 -4.39017 -0.83830 2 O1 6.18111 167 3.99877 1.57990 4.44360 3 Li1 6.18319 168 3.99877 -1.57990 4.44360 3 Li1 6.18319 169 0.87017 4.39017 4.41685 2 O1 6.28803 170 0.87017 -4.39017 4.41685 2 O1 6.28803 171 6.00997 1.70983 -0.92801 2 O1 6.31700 172 6.00997 -1.70983 -0.92801 2 O1 6.31700 173 -0.58594 3.05000 5.50651 3 Li6 6.32199 174 -0.58594 -3.05000 5.50651 3 Li6 6.32199 175 0.55510 4.62990 -4.28194 3 Li1 6.33081 176 0.55510 -4.62990 -4.28194 3 Li1 6.33081 177 -5.67948 1.73240 -2.22944 3 Li5 6.34256 178 -5.67948 -1.73240 -2.22944 3 Li5 6.34256 179 0.54996 6.10000 -1.79090 3 Li 6.38120 180 0.54996 -6.10000 -1.79090 3 Li 6.38120 181 -4.26964 1.70983 4.46170 2 O1 6.40781 182 -4.26964 -1.70983 4.46170 2 O1 6.40781 183 -4.58471 1.47010 -4.23709 3 Li1 6.41355 184 -4.58471 -1.47010 -4.23709 3 Li1 6.41355 185 -1.14104 1.57990 -6.11154 3 Li1 6.41475 186 -1.14104 -1.57990 -6.11154 3 Li1 6.41475 187 1.75267 4.35540 -4.41960 3 Li4 6.44781 188 1.75267 -4.35540 -4.41960 3 Li4 6.44781 189 -1.14104 4.52010 4.48846 3 Li1 6.47144 190 -1.14104 -4.52010 4.48846 3 Li1 6.47144 191 0.87017 1.70983 -6.18315 2 O1 6.47396 192 0.87017 -1.70983 -6.18315 2 O1 6.47396 193 -5.72574 3.05000 0.25137 3 Li6 6.49229 194 -5.72574 -3.05000 0.25137 3 Li6 6.49229 195 1.75267 6.10000 -1.44630 3 Li2 6.50950 196 1.75267 -6.10000 -1.44630 3 Li2 6.50950 197 0.55510 1.47010 6.31806 3 Li1 6.51054 198 0.55510 -1.47010 6.31806 3 Li1 6.51054 199 -1.45611 4.75983 -4.21033 2 O1 6.51944 200 -1.45611 -4.75983 -4.21033 2 O1 6.51944 201 -6.28084 1.57990 -0.76669 3 Li1 6.52172 202 -6.28084 -1.57990 -0.76669 3 Li1 6.52172 203 1.51933 6.10000 1.77178 2 O2 6.53128 204 1.51933 -6.10000 1.77178 2 O2 6.53128 205 -2.33861 1.30540 -5.97389 3 Li4 6.54680 206 -2.33861 -1.30540 -5.97389 3 Li4 6.54680 207 -1.48695 6.10000 -1.89502 2 O3 6.55836 208 -1.48695 -6.10000 -1.89502 2 O3 6.55836 209 -4.58471 4.62990 1.06291 3 Li1 6.60191 210 -4.58471 -4.62990 1.06291 3 Li1 6.60191 211 1.75267 1.74460 6.18040 3 Li4 6.65679 212 1.75267 -1.74460 6.18040 3 Li4 6.65679 213 5.68976 0.00000 3.46425 3 Li 6.66141 214 -2.01994 6.10000 1.84189 1 Si 6.68451 215 -2.01994 -6.10000 1.84189 1 Si 6.68451 216 -5.67948 1.73240 3.07056 3 Li5 6.68477 217 -5.67948 -1.73240 3.07056 3 Li5 6.68477 218 -1.45611 1.34017 6.38967 2 O1 6.68911 219 -1.45611 -1.34017 6.38967 2 O1 6.68911 220 4.60012 4.36760 -2.31914 3 Li5 6.75393 221 4.60012 -4.36760 -2.31914 3 Li5 6.75393 222 2.80119 1.30540 -6.01875 3 Li4 6.76580 223 2.80119 -1.30540 -6.01875 3 Li4 6.76580 224 -6.59591 1.34017 1.13452 2 O1 6.82563 225 -6.59591 -1.34017 1.13452 2 O1 6.82563 226 6.65913 0.00000 1.72693 2 O2 6.87941 227 -6.62675 0.00000 -1.85017 2 O3 6.88018 228 1.75267 0.00000 -6.74630 3 Li2 6.97025 229 4.60012 4.36760 2.98086 3 Li5 7.00875 230 4.60012 -4.36760 2.98086 3 Li5 7.00875 231 -3.38713 4.35540 -4.37474 3 Li4 7.04134 232 -3.38713 -4.35540 -4.37474 3 Li4 7.04134 233 6.89248 0.00000 -1.49115 3 Li2 7.05193 234 0.54996 6.10000 3.50910 3 Li 7.05877 235 0.54996 -6.10000 3.50910 3 Li 7.05877 236 -2.33861 4.79460 4.62611 3 Li4 7.06103 237 -2.33861 -4.79460 4.62611 3 Li4 7.06103 238 6.04081 3.05000 2.05668 2 O3 7.07275 239 6.04081 -3.05000 2.05668 2 O3 7.07275 240 3.11986 6.10000 1.79703 1 Si 7.08328 241 3.11986 -6.10000 1.79703 1 Si 7.08328 242 0.54996 0.00000 -7.09090 3 Li 7.11219 243 -3.38713 6.10000 -1.40144 3 Li2 7.11665 244 -3.38713 -6.10000 -1.40144 3 Li2 7.11665 245 -1.48695 6.10000 3.40498 2 O3 7.14247 246 -1.48695 -6.10000 3.40498 2 O3 7.14247 247 6.89248 1.74460 0.83555 3 Li4 7.15877 248 6.89248 -1.74460 0.83555 3 Li4 7.15877 249 2.80119 4.79460 4.58125 3 Li4 7.19880 250 2.80119 -4.79460 4.58125 3 Li4 7.19880 251 1.51933 6.10000 -3.52822 2 O2 7.20879 252 1.51933 -6.10000 -3.52822 2 O2 7.20879 253 1.51933 0.00000 7.07178 2 O2 7.23315 254 -6.27570 3.05000 2.04227 3 Li 7.27034 255 -6.27570 -3.05000 2.04227 3 Li 7.27034 256 -2.01994 6.10000 -3.45811 1 Si 7.29717 257 -2.01994 -6.10000 -3.45811 1 Si 7.29717 258 -3.38713 1.74460 6.22526 3 Li4 7.29864 259 -3.38713 -1.74460 6.22526 3 Li4 7.29864 260 5.69490 1.47010 -4.32680 3 Li1 7.30166 261 5.69490 -1.47010 -4.32680 3 Li1 7.30166 262 -3.62048 6.10000 1.81664 2 O2 7.32243 263 -3.62048 -6.10000 1.81664 2 O2 7.32243 264 -1.48695 0.00000 -7.19502 2 O3 7.34707 265 5.13980 0.00000 5.25515 3 Li6 7.35079 266 -5.13980 0.00000 -5.25515 3 Li6 7.35079 267 3.65286 6.10000 -1.93988 2 O3 7.36997 268 3.65286 -6.10000 -1.93988 2 O3 7.36997 269 3.68370 4.75983 -4.25519 2 O1 7.37104 270 3.68370 -4.75983 -4.25519 2 O1 7.37104 271 5.09355 4.78240 2.43595 3 Li5 7.39928 272 5.09355 -4.78240 2.43595 3 Li5 7.39928 273 5.69490 4.62990 0.97320 3 Li1 7.40372 274 5.69490 -4.62990 0.97320 3 Li1 7.40372 275 -7.15975 0.00000 1.88674 1 Si 7.40417 276 -5.13980 0.00000 5.34485 3 Li6 7.41519 277 5.13980 0.00000 -5.34485 3 Li6 7.41519 278 -2.01994 0.00000 7.14189 1 Si 7.42204 279 1.75267 6.10000 3.85370 3 Li2 7.42515 280 1.75267 -6.10000 3.85370 3 Li2 7.42515 281 6.57381 3.05000 -1.68023 1 Si 7.43913 282 6.57381 -3.05000 -1.68023 1 Si 7.43913 283 3.68370 1.34017 6.34481 2 O1 7.45804 284 3.68370 -1.34017 6.34481 2 O1 7.45804 285 -6.62675 0.00000 3.44983 2 O3 7.47095 286 -5.18606 4.78240 2.52566 3 Li5 7.49303 287 -5.18606 -4.78240 2.52566 3 Li5 7.49303 288 3.99877 4.52010 4.44360 3 Li1 7.49447 289 3.99877 -4.52010 4.44360 3 Li1 7.49447 290 6.00997 4.39017 -0.92801 2 O1 7.50030 291 6.00997 -4.39017 -0.92801 2 O1 7.50030 292 -5.67948 4.36760 -2.22944 3 Li5 7.50352 293 -5.67948 -4.36760 -2.22944 3 Li5 7.50352 294 6.04081 3.05000 -3.24332 2 O3 7.50420 295 6.04081 -3.05000 -3.24332 2 O3 7.50420 296 -3.38713 0.00000 -6.70144 3 Li2 7.50879 297 3.99877 1.57990 -6.15640 3 Li1 7.50916 298 3.99877 -1.57990 -6.15640 3 Li1 7.50916 299 4.55387 3.05000 -5.13834 3 Li6 7.51284 300 4.55387 -3.05000 -5.13834 3 Li6 7.51284 301 5.09355 4.78240 -2.86405 3 Li5 7.55105 302 5.09355 -4.78240 -2.86405 3 Li5 7.55105 303 6.65913 0.00000 -3.57307 2 O2 7.55717 304 -4.26964 4.39017 4.46170 2 O1 7.57695 305 -4.26964 -4.39017 4.46170 2 O1 7.57695 306 -5.18606 4.78240 -2.77434 3 Li5 7.58047 307 -5.18606 -4.78240 -2.77434 3 Li5 7.58047 308 -7.47842 1.30540 -0.62904 3 Li4 7.61751 309 -7.47842 -1.30540 -0.62904 3 Li4 7.61751 310 6.00997 1.70983 4.37199 2 O1 7.62611 311 6.00997 -1.70983 4.37199 2 O1 7.62611 312 0.87017 4.39017 -6.18315 2 O1 7.63297 313 0.87017 -4.39017 -6.18315 2 O1 7.63297 314 0.55510 7.57010 1.01806 3 Li1 7.65839 315 0.55510 -7.57010 1.01806 3 Li1 7.65839 316 -1.45611 7.44017 1.08967 2 O1 7.65923 317 -1.45611 -7.44017 1.08967 2 O1 7.65923 318 -4.26964 1.70983 -6.13830 2 O1 7.67020 319 -4.26964 -1.70983 -6.13830 2 O1 7.67020 320 -1.14104 4.52010 -6.11154 3 Li1 7.68663 321 -1.14104 -4.52010 -6.11154 3 Li1 7.68663 322 3.11986 6.10000 -3.50297 1 Si 7.69508 323 3.11986 -6.10000 -3.50297 1 Si 7.69508 324 -6.27570 3.05000 -3.25773 3 Li 7.70063 325 -6.27570 -3.05000 -3.25773 3 Li 7.70063 326 1.43401 3.05000 -6.93537 1 Si 7.71092 327 1.43401 -3.05000 -6.93537 1 Si 7.71092 328 4.55387 3.05000 5.46166 3 Li6 7.73757 329 4.55387 -3.05000 5.46166 3 Li6 7.73757 330 3.11986 0.00000 7.09703 1 Si 7.75251 331 1.75267 4.35540 6.18040 3 Li4 7.76136 332 1.75267 -4.35540 6.18040 3 Li4 7.76136 333 -4.58471 4.62990 -4.23709 3 Li1 7.77229 334 -4.58471 -4.62990 -4.23709 3 Li1 7.77229 335 -6.28084 4.52010 -0.76669 3 Li1 7.77612 336 -6.28084 -4.52010 -0.76669 3 Li1 7.77612 337 -0.53968 1.73240 -7.57429 3 Li5 7.78860 338 -0.53968 -1.73240 -7.57429 3 Li5 7.78860 339 -5.67948 4.36760 3.07056 3 Li5 7.79492 340 -5.67948 -4.36760 3.07056 3 Li5 7.79492 341 -2.33861 7.40540 -0.67389 3 Li4 7.79507 342 -2.33861 -7.40540 -0.67389 3 Li4 7.79507 343 -2.10526 3.05000 -6.86527 2 O2 7.80170 344 -2.10526 -3.05000 -6.86527 2 O2 7.80170 345 -1.14104 7.67990 -0.81154 3 Li1 7.80650 346 -1.14104 -7.67990 -0.81154 3 Li1 7.80650 347 -0.04626 7.41760 2.48080 3 Li5 7.82159 348 -0.04626 -7.41760 2.48080 3 Li5 7.82159 349 -4.58985 6.10000 -1.74605 3 Li 7.83105 350 -4.58985 -6.10000 -1.74605 3 Li 7.83105 351 0.55510 4.62990 6.31806 3 Li1 7.85251 352 0.55510 -4.62990 6.31806 3 Li1 7.85251 353 3.65286 6.10000 3.36012 2 O3 7.86408 354 3.65286 -6.10000 3.36012 2 O3 7.86408 355 6.89248 0.00000 3.80885 3 Li2 7.87487 356 -0.04626 1.31760 7.78080 3 Li5 7.89171 357 -0.04626 -1.31760 7.78080 3 Li5 7.89171 358 -3.62048 6.10000 -3.48336 2 O2 7.90264 359 -3.62048 -6.10000 -3.48336 2 O2 7.90264 360 -6.28084 1.57990 4.53331 3 Li1 7.90544 361 -6.28084 -1.57990 4.53331 3 Li1 7.90544 362 0.87017 7.80983 -0.88315 2 O1 7.90763 363 0.87017 -7.80983 -0.88315 2 O1 7.90763 364 -6.59591 1.34017 -4.16548 2 O1 7.91538 365 -6.59591 -1.34017 -4.16548 2 O1 7.91538 366 -7.15975 0.00000 -3.41326 1 Si 7.93173 367 -0.04626 7.41760 -2.81920 3 Li5 7.93541 368 -0.04626 -7.41760 -2.81920 3 Li5 7.93541 369 -2.33861 3.05000 6.95281 3 Li2 7.94438 370 -2.33861 -3.05000 6.95281 3 Li2 7.94438 371 2.80119 7.40540 -0.71875 3 Li4 7.95005 372 2.80119 -7.40540 -0.71875 3 Li4 7.95005 373 -5.13980 6.10000 0.04485 3 Li6 7.97682 374 -5.13980 -6.10000 0.04485 3 Li6 7.97682 375 5.13980 6.10000 -0.04485 3 Li6 7.97682 376 5.13980 -6.10000 -0.04485 3 Li6 7.97682 377 -4.58471 1.47010 6.36291 3 Li1 7.97918 378 -4.58471 -1.47010 6.36291 3 Li1 7.97918 379 -3.62048 0.00000 7.11664 2 O2 7.98463 380 -1.13590 3.05000 7.29741 3 Li 7.99031 381 -1.13590 -3.05000 7.29741 3 Li 7.99031 382 -3.38713 6.10000 3.89856 3 Li2 7.99259 383 -3.38713 -6.10000 3.89856 3 Li2 7.99259 384 -7.24507 3.05000 -1.52041 2 O2 8.00657 385 -7.24507 -3.05000 -1.52041 2 O2 8.00657 386 -2.33861 4.79460 -5.97389 3 Li4 8.00904 387 -2.33861 -4.79460 -5.97389 3 Li4 8.00904 388 2.80119 3.05000 6.90795 3 Li2 8.05413 389 2.80119 -3.05000 6.90795 3 Li2 8.05413 390 0.90101 3.05000 7.40154 2 O3 8.05587 391 0.90101 -3.05000 7.40154 2 O3 8.05587 392 0.00000 6.10000 5.30000 3 Li6 8.08084 393 0.00000 -6.10000 5.30000 3 Li6 8.08084 394 0.00000 6.10000 -5.30000 3 Li6 8.08084 395 0.00000 -6.10000 -5.30000 3 Li6 8.08084 396 7.94100 1.30540 -0.76360 3 Li4 8.08372 397 7.94100 -1.30540 -0.76360 3 Li4 8.08372 398 1.75267 7.84460 0.88040 3 Li4 8.08608 399 1.75267 -7.84460 0.88040 3 Li4 8.08608 400 -1.45611 4.75983 6.38967 2 O1 8.09963 401 -1.45611 -4.75983 6.38967 2 O1 8.09963 402 6.57381 3.05000 3.61977 1 Si 8.10063 403 6.57381 -3.05000 3.61977 1 Si 8.10063 404 3.65286 0.00000 -7.23988 2 O3 8.10921 405 3.03454 3.05000 -6.91012 2 O2 8.14007 406 3.03454 -3.05000 -6.91012 2 O2 8.14007 407 -0.53968 7.83240 -2.27429 3 Li5 8.17375 408 -0.53968 -7.83240 -2.27429 3 Li5 8.17375 409 2.80119 4.79460 -6.01875 3 Li4 8.18903 410 2.80119 -4.79460 -6.01875 3 Li4 8.18903 411 6.89248 4.35540 0.83555 3 Li4 8.19597 412 6.89248 -4.35540 0.83555 3 Li4 8.19597 413 -6.59591 4.75983 1.13452 2 O1 8.21274 414 -6.59591 -4.75983 1.13452 2 O1 8.21274 415 -5.72574 3.05000 -5.04863 3 Li6 8.22042 416 -5.72574 -3.05000 -5.04863 3 Li6 8.22042 417 -0.04626 1.31760 -8.11920 3 Li5 8.22554 418 -0.04626 -1.31760 -8.11920 3 Li5 8.22554 419 -7.47842 3.05000 1.69766 3 Li2 8.25295 420 -7.47842 -3.05000 1.69766 3 Li2 8.25295 421 -3.38713 4.35540 6.22526 3 Li4 8.31841 422 -3.38713 -4.35540 6.22526 3 Li4 8.31841 423 3.68370 7.44017 1.04481 2 O1 8.36764 424 3.68370 -7.44017 1.04481 2 O1 8.36764 425 6.89248 1.74460 -4.46445 3 Li4 8.39531 426 6.89248 -1.74460 -4.46445 3 Li4 8.39531 427 -3.70580 3.05000 -6.89052 1 Si 8.39730 428 -3.70580 -3.05000 -6.89052 1 Si 8.39730 429 -4.58985 0.00000 -7.04605 3 Li 8.40913 430 -0.53968 7.83240 3.02571 3 Li5 8.41384 431 -0.53968 -7.83240 3.02571 3 Li5 8.41384 432 -4.58985 6.10000 3.55395 3 Li 8.42065 433 -4.58985 -6.10000 3.55395 3 Li 8.42065 434 8.25967 0.00000 1.75218 1 Si 8.44347 435 5.69490 4.62990 -4.32680 3 Li1 8.51992 436 5.69490 -4.62990 -4.32680 3 Li1 8.51992 437 -0.53968 1.73240 8.32571 3 Li5 8.52114 438 -0.53968 -1.73240 8.32571 3 Li5 8.52114 439 -5.72574 3.05000 5.55137 3 Li6 8.53840 440 -5.72574 -3.05000 5.55137 3 Li6 8.53840 441 5.68976 6.10000 -1.83575 3 Li 8.54128 442 5.68976 -6.10000 -1.83575 3 Li 8.54128 443 -3.38713 7.84460 0.92526 3 Li4 8.59456 444 -3.38713 -7.84460 0.92526 3 Li4 8.59456 445 5.69490 1.47010 6.27320 3 Li1 8.59920 446 5.69490 -1.47010 6.27320 3 Li1 8.59920 447 3.99877 4.52010 -6.15640 3 Li1 8.62106 448 3.99877 -4.52010 -6.15640 3 Li1 8.62106 449 6.00997 4.39017 4.37199 2 O1 8.63178 450 6.00997 -4.39017 4.37199 2 O1 8.63178 451 -8.52694 0.00000 -1.35659 3 Li2 8.63417 452 7.94100 3.05000 1.56310 3 Li2 8.64900 453 7.94100 -3.05000 1.56310 3 Li2 8.64900 454 -4.26964 4.39017 -6.13830 2 O1 8.67076 455 -4.26964 -4.39017 -6.13830 2 O1 8.67076 456 -1.45611 7.44017 -4.21033 2 O1 8.67198 457 -1.45611 -7.44017 -4.21033 2 O1 8.67198 458 3.99877 7.67990 -0.85640 3 Li1 8.70083 459 3.99877 -7.67990 -0.85640 3 Li1 8.70083 460 0.55510 7.57010 -4.28194 3 Li1 8.71491 461 0.55510 -7.57010 -4.28194 3 Li1 8.71491 462 -7.24507 3.05000 3.77959 2 O2 8.72232 463 -7.24507 -3.05000 3.77959 2 O2 8.72232 464 3.68370 4.75983 6.34481 2 O1 8.74541 465 3.68370 -4.75983 6.34481 2 O1 8.74541 466 -8.52694 1.74460 0.97011 3 Li4 8.75748 467 -8.52694 -1.74460 0.97011 3 Li4 8.75748 468 -0.53968 4.36760 -7.57429 3 Li5 8.75997 469 -0.53968 -4.36760 -7.57429 3 Li5 8.75997 470 6.00997 1.70983 -6.22801 2 O1 8.82221 471 6.00997 -1.70983 -6.22801 2 O1 8.82221 472 0.54996 0.00000 8.80910 3 Li 8.82625 473 4.00391 3.05000 7.25256 3 Li 8.82799 474 4.00391 -3.05000 7.25256 3 Li 8.82799 475 -1.48695 0.00000 8.70498 2 O3 8.83106 476 -7.47842 3.05000 -3.60234 3 Li2 8.84342 477 -7.47842 -3.05000 -3.60234 3 Li2 8.84342 478 -6.28084 1.57990 -6.06669 3 Li1 8.87411 479 -6.28084 -1.57990 -6.06669 3 Li1 8.87411 480 8.17434 3.05000 -1.65498 2 O2 8.88039 481 8.17434 -3.05000 -1.65498 2 O2 8.88039 482 -7.47842 4.79460 -0.62904 3 Li4 8.90565 483 -7.47842 -4.79460 -0.62904 3 Li4 8.90565 484 -7.47842 1.30540 4.67096 3 Li4 8.91340 485 -7.47842 -1.30540 4.67096 3 Li4 8.91340 486 -4.58471 7.57010 1.06291 3 Li1 8.91379 487 -4.58471 -7.57010 1.06291 3 Li1 8.91379 488 -4.26964 7.80983 -0.83830 2 O1 8.94013 489 -4.26964 -7.80983 -0.83830 2 O1 8.94013 490 -8.76028 0.00000 1.86149 2 O2 8.95587 491 1.51933 0.00000 -8.82822 2 O2 8.95800 492 -1.14104 7.67990 4.48846 3 Li1 8.96823 493 -1.14104 -7.67990 4.48846 3 Li1 8.96823 494 -6.28084 4.52010 4.53331 3 Li1 8.96834 495 -6.28084 -4.52010 4.53331 3 Li1 8.96834 496 8.82350 1.34017 0.99996 2 O1 8.98054 497 8.82350 -1.34017 0.99996 2 O1 8.98054 498 -2.01994 0.00000 -8.75811 1 Si 8.98803 499 8.25967 0.00000 -3.54782 1 Si 8.98939 500 8.79266 0.00000 -1.98473 2 O3 9.01388 501 0.87017 7.80983 4.41685 2 O1 9.01439 502 0.87017 -7.80983 4.41685 2 O1 9.01439 503 5.68976 6.10000 3.46425 3 Li 9.03241 504 5.68976 -6.10000 3.46425 3 Li 9.03241 505 -2.33861 7.40540 4.62611 3 Li4 9.03935 506 -2.33861 -7.40540 4.62611 3 Li4 9.03935 507 4.60012 1.73240 -7.61914 3 Li5 9.06718 508 4.60012 -1.73240 -7.61914 3 Li5 9.06718 509 0.90101 3.05000 -8.49846 2 O3 9.07404 510 0.90101 -3.05000 -8.49846 2 O3 9.07404 511 -4.23880 3.05000 7.44639 2 O3 9.09498 512 -4.23880 -3.05000 7.44639 2 O3 9.09498 513 -4.58471 4.62990 6.36291 3 Li1 9.10726 514 -4.58471 -4.62990 6.36291 3 Li1 9.10726 515 5.68976 0.00000 -7.13575 3 Li 9.12647 516 -0.04626 4.78240 7.78080 3 Li5 9.13315 517 -0.04626 -4.78240 7.78080 3 Li5 9.13315 518 -6.59591 4.75983 -4.16548 2 O1 9.13856 519 -6.59591 -4.75983 -4.16548 2 O1 9.13856 520 2.80119 7.40540 4.58125 3 Li4 9.14738 521 2.80119 -7.40540 4.58125 3 Li4 9.14738 522 -0.58594 9.15000 0.20651 3 Li6 9.17107 523 -0.58594 -9.15000 0.20651 3 Li6 9.17107 524 1.75267 7.84460 -4.41960 3 Li4 9.17292 525 1.75267 -7.84460 -4.41960 3 Li4 9.17292 526 6.65913 6.10000 1.72693 2 O2 9.19436 527 6.65913 -6.10000 1.72693 2 O2 9.19436 528 -6.62675 6.10000 -1.85017 2 O3 9.19494 529 -6.62675 -6.10000 -1.85017 2 O3 9.19494 530 -1.13590 3.05000 -8.60259 3 Li 9.19768 531 -1.13590 -3.05000 -8.60259 3 Li 9.19768 532 7.94100 1.30540 4.53640 3 Li4 9.23810 533 7.94100 -1.30540 4.53640 3 Li4 9.23810 534 1.75267 6.10000 -6.74630 3 Li2 9.26252 535 1.75267 -6.10000 -6.74630 3 Li2 9.26252 536 7.94100 3.05000 -3.73690 3 Li2 9.29120 537 7.94100 -3.05000 -3.73690 3 Li2 9.29120 538 6.89248 4.35540 -4.46445 3 Li4 9.29554 539 6.89248 -4.35540 -4.46445 3 Li4 9.29554 540 7.94100 4.79460 -0.76360 3 Li4 9.30756 541 7.94100 -4.79460 -0.76360 3 Li4 9.30756 542 -6.59591 1.34017 6.43452 2 O1 9.31156 543 -6.59591 -1.34017 6.43452 2 O1 9.31156 544 9.13857 1.57990 -0.90125 3 Li1 9.31782 545 9.13857 -1.57990 -0.90125 3 Li1 9.31782 546 1.75267 0.00000 9.15370 3 Li2 9.31999 547 5.09355 7.41760 2.43595 3 Li5 9.32196 548 5.09355 -7.41760 2.43595 3 Li5 9.32196 549 6.89248 6.10000 -1.49115 3 Li2 9.32415 550 6.89248 -6.10000 -1.49115 3 Li2 9.32415 551 3.68370 7.44017 -4.25519 2 O1 9.32911 552 3.68370 -7.44017 -4.25519 2 O1 9.32911 553 3.11986 0.00000 -8.80297 1 Si 9.33947 554 5.09355 1.31760 7.73595 3 Li5 9.35549 555 5.09355 -1.31760 7.73595 3 Li5 9.35549 556 0.54996 6.10000 -7.09090 3 Li 9.36981 557 0.54996 -6.10000 -7.09090 3 Li 9.36981 558 4.60012 7.83240 -2.31914 3 Li5 9.37476 559 4.60012 -7.83240 -2.31914 3 Li5 9.37476 560 6.89248 1.74460 6.13555 3 Li4 9.39121 561 6.89248 -1.74460 6.13555 3 Li4 9.39121 562 -8.52694 0.00000 3.94341 3 Li2 9.39463 563 -5.18606 7.41760 2.52566 3 Li5 9.39654 564 -5.18606 -7.41760 2.52566 3 Li5 9.39654 565 8.79266 0.00000 3.31527 2 O3 9.39691 566 3.65286 0.00000 8.66012 2 O3 9.39899 567 1.43401 9.15000 -1.63537 1 Si 9.40496 568 1.43401 -9.15000 -1.63537 1 Si 9.40496 569 -8.76028 0.00000 -3.43851 2 O2 9.41095 570 -0.53968 4.36760 8.32571 3 Li5 9.41725 571 -0.53968 -4.36760 8.32571 3 Li5 9.41725 572 -0.04626 4.78240 -8.11920 3 Li5 9.42310 573 -0.04626 -4.78240 -8.11920 3 Li5 9.42310 574 0.90101 9.15000 2.10154 2 O3 9.43137 575 0.90101 -9.15000 2.10154 2 O3 9.43137 576 -1.13590 9.15000 1.99741 3 Li 9.43411 577 -1.13590 -9.15000 1.99741 3 Li 9.43411 578 5.09355 7.41760 -2.86405 3 Li5 9.44287 579 5.09355 -7.41760 -2.86405 3 Li5 9.44287 580 8.17434 3.05000 3.64502 2 O2 9.45561 581 8.17434 -3.05000 3.64502 2 O2 9.45561 582 1.51933 6.10000 7.07178 2 O2 9.46195 583 1.51933 -6.10000 7.07178 2 O2 9.46195 584 -5.18606 7.41760 -2.77434 3 Li5 9.46641 585 -5.18606 -7.41760 -2.77434 3 Li5 9.46641 586 -5.18606 1.31760 7.82566 3 Li5 9.48010 587 -5.18606 -1.31760 7.82566 3 Li5 9.48010 588 -8.84560 3.05000 -1.54567 1 Si 9.48347 589 -8.84560 -3.05000 -1.54567 1 Si 9.48347 590 -3.62048 0.00000 -8.78336 2 O2 9.50028 591 -2.10526 9.15000 -1.56527 2 O2 9.51865 592 -2.10526 -9.15000 -1.56527 2 O2 9.51865 593 5.69490 7.57010 0.97320 3 Li1 9.52289 594 5.69490 -7.57010 0.97320 3 Li1 9.52289 595 -1.48695 6.10000 -7.19502 2 O3 9.54931 596 -1.48695 -6.10000 -7.19502 2 O3 9.54931 597 5.13980 6.10000 5.25515 3 Li6 9.55218 598 5.13980 -6.10000 5.25515 3 Li6 9.55218 599 -5.13980 6.10000 -5.25515 3 Li6 9.55218 600 -5.13980 -6.10000 -5.25515 3 Li6 9.55218 601 4.60012 7.83240 2.98086 3 Li5 9.55998 602 4.60012 -7.83240 2.98086 3 Li5 9.55998 603 1.43401 3.05000 8.96463 1 Si 9.57723 604 1.43401 -3.05000 8.96463 1 Si 9.57723 605 -2.33861 9.15000 1.65281 3 Li2 9.58767 606 -2.33861 -9.15000 1.65281 3 Li2 9.58767 607 -5.67948 1.73240 -7.52944 3 Li5 9.58906 608 -5.67948 -1.73240 -7.52944 3 Li5 9.58906 609 -7.15975 6.10000 1.88674 1 Si 9.59332 610 -7.15975 -6.10000 1.88674 1 Si 9.59332 611 -9.40944 1.70983 -0.79345 2 O1 9.59639 612 -9.40944 -1.70983 -0.79345 2 O1 9.59639 613 -3.38713 7.84460 -4.37474 3 Li4 9.59941 614 -3.38713 -7.84460 -4.37474 3 Li4 9.59941 615 -5.13980 6.10000 5.34485 3 Li6 9.60183 616 -5.13980 -6.10000 5.34485 3 Li6 9.60183 617 5.13980 6.10000 -5.34485 3 Li6 9.60183 618 5.13980 -6.10000 -5.34485 3 Li6 9.60183 619 -2.01994 6.10000 7.14189 1 Si 9.60712 620 -2.01994 -6.10000 7.14189 1 Si 9.60712 621 -8.52694 4.35540 0.97011 3 Li4 9.62389 622 -8.52694 -4.35540 0.97011 3 Li4 9.62389 623 4.60012 1.73240 8.28086 3 Li5 9.62990 624 4.60012 -1.73240 8.28086 3 Li5 9.62990 625 -7.47842 1.30540 -5.92904 3 Li4 9.63246 626 -7.47842 -1.30540 -5.92904 3 Li4 9.63246 627 -6.62675 6.10000 3.44983 2 O3 9.64495 628 -6.62675 -6.10000 3.44983 2 O3 9.64495 629 5.69490 4.62990 6.27320 3 Li1 9.65510 630 5.69490 -4.62990 6.27320 3 Li1 9.65510 631 -3.38713 6.10000 -6.70144 3 Li2 9.67429 632 -3.38713 -6.10000 -6.70144 3 Li2 9.67429 633 6.89248 0.00000 -6.79115 3 Li2 9.67605 634 6.65913 0.00000 7.02693 2 O2 9.68100 635 -5.18606 1.31760 -8.07434 3 Li5 9.68640 636 -5.18606 -1.31760 -8.07434 3 Li5 9.68640 637 2.80119 9.15000 1.60795 3 Li2 9.70333 638 2.80119 -9.15000 1.60795 3 Li2 9.70333 639 6.00997 4.39017 -6.22801 2 O1 9.70471 640 6.00997 -4.39017 -6.22801 2 O1 9.70471 641 0.55510 1.47010 -9.58194 3 Li1 9.70994 642 0.55510 -1.47010 -9.58194 3 Li1 9.70994 643 6.65913 6.10000 -3.57307 2 O2 9.71189 644 6.65913 -6.10000 -3.57307 2 O2 9.71189 645 5.09355 1.31760 -8.16405 3 Li5 9.71247 646 5.09355 -1.31760 -8.16405 3 Li5 9.71247 647 -1.45611 1.34017 -9.51033 2 O1 9.71405 648 -1.45611 -1.34017 -9.51033 2 O1 9.71405 649 -8.52694 1.74460 -4.32989 3 Li4 9.72112 650 -8.52694 -1.74460 -4.32989 3 Li4 9.72112 651 3.99877 7.67990 4.44360 3 Li1 9.73225 652 3.99877 -7.67990 4.44360 3 Li1 9.73225 653 0.90101 9.15000 -3.19846 2 O3 9.73470 654 0.90101 -9.15000 -3.19846 2 O3 9.73470 655 -2.33861 3.05000 -8.94719 3 Li2 9.73775 656 -2.33861 -3.05000 -8.94719 3 Li2 9.73775 657 -6.62675 0.00000 -7.15017 2 O3 9.74878 658 -2.10526 3.05000 9.03473 2 O2 9.76530 659 -2.10526 -3.05000 9.03473 2 O2 9.76530 660 3.03454 9.15000 -1.61012 2 O2 9.77361 661 3.03454 -9.15000 -1.61012 2 O2 9.77361 662 -1.13590 9.15000 -3.30259 3 Li 9.79387 663 -1.13590 -9.15000 -3.30259 3 Li 9.79387 664 -2.33861 7.40540 -5.97389 3 Li4 9.79778 665 -2.33861 -7.40540 -5.97389 3 Li4 9.79778 666 -3.38713 0.00000 9.19856 3 Li2 9.80235 667 -4.58471 7.57010 -4.23709 3 Li1 9.81218 668 -4.58471 -7.57010 -4.23709 3 Li1 9.81218 669 9.14371 3.05000 1.90770 3 Li 9.82595 670 9.14371 -3.05000 1.90770 3 Li 9.82595 671 -6.28084 4.52010 -6.06669 3 Li1 9.83285 672 -6.28084 -4.52010 -6.06669 3 Li1 9.83285 673 3.11986 6.10000 7.09703 1 Si 9.86465 674 3.11986 -6.10000 7.09703 1 Si 9.86465 675 0.55510 7.57010 6.31806 3 Li1 9.87585 676 0.55510 -7.57010 6.31806 3 Li1 9.87585 677 -9.72965 0.00000 -1.70119 3 Li 9.87725 678 -1.14104 7.67990 -6.11154 3 Li1 9.88098 679 -1.14104 -7.67990 -6.11154 3 Li1 9.88098 680 -9.72451 1.47010 1.10776 3 Li1 9.89719 681 -9.72451 -1.47010 1.10776 3 Li1 9.89719 682 6.00997 7.80983 -0.92801 2 O1 9.89820 683 6.00997 -7.80983 -0.92801 2 O1 9.89820 684 2.80119 3.05000 -8.99205 3 Li2 9.89980 685 2.80119 -3.05000 -8.99205 3 Li2 9.89980 686 0.87017 1.70983 9.71685 2 O1 9.90443 687 0.87017 -1.70983 9.71685 2 O1 9.90443 688 8.82350 1.34017 -4.30004 2 O1 9.90659 689 8.82350 -1.34017 -4.30004 2 O1 9.90659 690 4.60012 4.36760 -7.61914 3 Li5 9.91405 691 4.60012 -4.36760 -7.61914 3 Li5 9.91405 692 -1.45611 7.44017 6.38967 2 O1 9.91485 693 -1.45611 -7.44017 6.38967 2 O1 9.91485 694 -5.67948 7.83240 -2.22944 3 Li5 9.92841 695 -5.67948 -7.83240 -2.22944 3 Li5 9.92841 696 -4.23880 3.05000 -8.45361 2 O3 9.93647 697 -4.23880 -3.05000 -8.45361 2 O3 9.93647 698 2.80119 7.40540 -6.01875 3 Li4 9.94545 699 2.80119 -7.40540 -6.01875 3 Li4 9.94545 700 -6.28084 7.67990 -0.76669 3 Li1 9.95076 701 -6.28084 -7.67990 -0.76669 3 Li1 9.95076 702 -4.26964 7.80983 4.46170 2 O1 9.95641 703 -4.26964 -7.80983 4.46170 2 O1 9.95641 704 1.43401 9.15000 3.66463 1 Si 9.96034 705 1.43401 -9.15000 3.66463 1 Si 9.96034 706 6.89248 6.10000 3.80885 3 Li2 9.96110 707 6.89248 -6.10000 3.80885 3 Li2 9.96110 708 3.03454 3.05000 8.98988 2 O2 9.96639 709 3.03454 -3.05000 8.98988 2 O2 9.96639 710 -4.58985 0.00000 8.85395 3 Li 9.97292 711 -1.14104 1.57990 9.78846 3 Li1 9.98058 712 -1.14104 -1.57990 9.78846 3 Li1 9.98058 713 6.04081 3.05000 7.35668 2 O3 9.99573 714 6.04081 -3.05000 7.35668 2 O3 9.99573 715 0.87017 7.80983 -6.18315 2 O1 9.99910 716 0.87017 -7.80983 -6.18315 2 O1 9.99910 717 -3.70580 9.15000 -1.59052 1 Si 9.99926 718 -3.70580 -9.15000 -1.59052 1 Si 9.99926 719 END ----- End of forwarded message from John J. Rehr -----
jjr> what is the recommended procedure for lattices with non-integer jjr> occupation? The Atoms documentation seems not very specific on jjr> this point, though it does emphasize the "confusing" aspects of jjr> the problem and the fact that it is easy to generate nonsense jjr> feff.inp. I've tried really hard in my documents and in fora such as this one and FEFFUSERS (see for example http://millenia.cars.aps.anl.gov/pipermail/ifeffit/2002-July/000092.html) to explain well why I think that translating non-integer crystallographic occupancies into a sensible feff.inp file is too hard of a problem for a computer program. If my explanations remain "unspecific" after all that, then I'll try harder the next time I sit down to write on that topic. jjr> For example I could edit the feff.inp file that is generated and jjr> cut out *arbitrarily* some fraction of the atoms of a given tag, jjr> e.g., 2/3 of the Li1s, 1/2 of the Li2s, etc. That *is* the standard solution, although I would do something a bit more sophisticated that I will explain in a a few paragraphs. The reason that removing arbitrary atoms is the only solution I recommend is because Feff has the requirement that a point in space either be empty or be entirely occupied by a particular atom. Because Feff does not allow a site to fractionally occupied, Atoms cannot do something that is guaranteed to be sensible. Feff could do a wieghted sum of phase shifts of different atom types when it evaluates the elements of its t-matrix. That may work well for stochastic doping, but not for clustering. The best solution I have come up with for a problem like this is to have atoms generate the feff.inp file for the undoped (or unvacated) cluster. Then write yourself a little program that reads in the feff.inp, uses a random number generator to remove the proper number of vacated atoms, writes out the altered feff.inp file, and runs feff. Add up these feff runs until their sum converges. It probably won't take more that about 10 calculations. jjr> But I also must edit the stoichiometry so the potentials come jjr> out right. But this procedure does seem arbitrary. Also, it jjr> appears that the Li atoms in this material are not all jjr> distinguishable so one has to take a linear combination FEFF jjr> runs for the different input Li sites. jjr> can TkAtoms take the occupancy into account in determining the jjr> stoichiometry? I should use the occupancy information to compute better stoichiometries. Good suggestion. Thanks! I'll put that on the list of things to do, but I may not get to it for a while. As for the different Li sites, here is a tidbit from the Atoms doc that may be of value: How do I change the unique potentials assignment in feff.inp files? There are three schemes for assigning unique potentials. They are assignment by atomic species, by user-supplied tag, or by crystallographic site. Change the value of the :ipots argument to the <potentials> token in 'feff.atp' to be one of species, tags, or sites. I welcome suggestions for new assignment schemes. On unix, the `feff.atp' file gets installed in the site_perl space of the perl hierarchy. On my computer, its in: /usr/lib/perl5/site_perl/5.6.0/i586-linux/Xray/atp/ Copy `feff.atp' from there into your ~/.atoms/ directory and edit it as indicated. TkAtoms will use the personal copy rather than the system-wdie copy. You could even call your edited file something like "feff_tags.atp" and that will come up in the output file types menu in TkAtoms. On a windows computer, it'll be at (I don't have windows booted up right now, so this is by memory and may be slightly wrong) C:\Program Files\Ifeffit\perl\Xray\atp\ B -- Bruce Ravel ----------------------------------- ravel@phys.washington.edu Code 6134, Building 3, Room 222 Naval Research Laboratory phone: (1) 202 767 5947 Washington DC 20375, USA fax: (1) 202 767 1697 NRL Synchrotron Radiation Consortium (NRL-SRC) Beamlines X11a, X11b, X23b, X24c, U4b National Synchrotron Light Source Brookhaven National Laboratory, Upton, NY 11973 My homepage: http://feff.phys.washington.edu/~ravel EXAFS software: http://feff.phys.washington.edu/~ravel/software/exafs/
participants (2)
-
Bruce Ravel -
John J. Rehr