FRAGMENT LABEL X Y Z CHARGE Ir1 -0.000 0.000 0.000 4.00000 O2 -1.980 -0.000 0.000 -2.00000 O3 -0.000 1.980 0.000 -2.00000 O4 -0.000 -1.980 0.000 -2.00000 O5 1.980 -0.000 0.000 -2.00000 O6 -0.000 0.000 2.057 -2.00000 O7 0.000 0.000 -2.057 -2.00000 PSEUDO LABEL X Y Z CHARGE Ir1 0.788 3.797 0.000 4.00000 Ir2 3.797 -0.788 0.000 4.00000 Ir3 -3.797 0.788 0.000 4.00000 Ir4 -0.788 -3.797 0.000 4.00000 Ir5 -4.586 -3.009 0.000 4.00000 Ir6 -3.009 4.586 0.000 4.00000 Ir7 3.009 -4.586 0.000 4.00000 Ir8 4.586 3.009 0.000 4.00000 O9 2.605 3.009 0.000 -2.00000 O10 3.009 -2.605 0.000 -2.00000 O11 -3.009 2.605 0.000 -2.00000 O12 -2.605 -3.009 0.000 -2.00000 O13 0.788 3.797 2.057 -2.00000 O14 -3.797 0.788 2.057 -2.00000 O15 3.797 -0.788 2.057 -2.00000 O16 -0.788 -3.797 2.057 -2.00000 O17 0.788 3.797 -2.057 -2.00000 O18 -3.797 0.788 -2.057 -2.00000 O19 3.797 -0.788 -2.057 -2.00000 O20 -0.788 -3.797 -2.057 -2.00000 O21 -1.028 4.586 0.000 -2.00000 O22 4.586 1.028 0.000 -2.00000 O23 -4.586 -1.028 0.000 -2.00000 O24 1.028 -4.586 0.000 -2.00000 O25 -1.504 2.293 -4.392 -2.00000 O26 -1.504 2.293 4.392 -2.00000 O27 2.293 1.504 -4.392 -2.00000 O28 2.293 1.504 4.392 -2.00000 O29 -2.293 -1.504 -4.392 -2.00000 O30 -2.293 -1.504 4.392 -2.00000 O31 1.504 -2.293 -4.392 -2.00000 O32 1.504 -2.293 4.392 -2.00000 O33 -5.614 1.577 0.000 -2.00000 O34 1.577 5.614 0.000 -2.00000 O35 -1.577 -5.614 0.000 -2.00000 O36 5.614 -1.577 0.000 -2.00000 Sr37 -1.504 2.293 -1.916 2.00000 Sr38 -1.504 2.293 1.916 2.00000 Sr39 2.293 1.504 -1.916 2.00000 Sr40 2.293 1.504 1.916 2.00000 Sr41 -2.293 -1.504 -1.916 2.00000 Sr42 -2.293 -1.504 1.916 2.00000 Sr43 1.504 -2.293 -1.916 2.00000 Sr44 1.504 -2.293 1.916 2.00000 Sr45 0.000 0.000 -4.533 2.00000 Sr46 -0.000 0.000 4.533 2.00000 CHARGES LABEL X Y Z CHARGE Ir1 -1.504 2.293 -6.449 4.00000 Ir2 -1.504 2.293 6.449 4.00000 Ir3 2.293 1.504 -6.449 4.00000 Ir4 2.293 1.504 6.449 4.00000 Ir5 -2.293 -1.504 -6.449 4.00000 Ir6 -2.293 -1.504 6.449 4.00000 Ir7 1.504 -2.293 -6.449 4.00000 Ir8 1.504 -2.293 6.449 4.00000 Ir9 -7.595 1.577 0.000 4.00000 Ir10 -1.577 -7.595 0.000 4.00000 Ir11 1.577 7.595 0.000 4.00000 Ir12 7.595 -1.577 0.000 4.00000 Ir13 -8.383 -2.221 0.000 4.00000 Ir14 -6.806 5.374 0.000 4.00000 Ir15 -5.374 -6.806 0.000 4.00000 Ir16 -2.221 8.383 0.000 4.00000 Ir17 2.221 -8.383 0.000 4.00000 Ir18 5.374 6.806 0.000 4.00000 Ir19 6.806 -5.374 0.000 4.00000 Ir20 8.383 2.221 0.000 4.00000 Ir21 -6.090 -0.716 -6.449 4.00000 Ir22 -6.090 -0.716 6.449 4.00000 Ir23 -5.302 3.081 -6.449 4.00000 Ir24 -5.302 3.081 6.449 4.00000 Ir25 -3.081 -5.302 -6.449 4.00000 Ir26 -3.081 -5.302 6.449 4.00000 Ir27 -0.716 6.090 -6.449 4.00000 Ir28 -0.716 6.090 6.449 4.00000 Ir29 0.716 -6.090 -6.449 4.00000 Ir30 0.716 -6.090 6.449 4.00000 Ir31 3.081 5.302 -6.449 4.00000 Ir32 3.081 5.302 6.449 4.00000 Ir33 5.302 -3.081 -6.449 4.00000 Ir34 5.302 -3.081 6.449 4.00000 Ir35 6.090 0.716 -6.449 4.00000 Ir36 6.090 0.716 6.449 4.00000 Ir37 -6.878 -4.513 -6.449 4.00000 Ir38 -6.878 -4.513 6.449 4.00000 Ir39 -4.513 6.878 -6.449 4.00000 Ir40 -4.513 6.878 6.449 4.00000 Ir41 4.513 -6.878 -6.449 4.00000 Ir42 4.513 -6.878 6.449 4.00000 Ir43 6.878 4.513 -6.449 4.00000 Ir44 6.878 4.513 6.449 4.00000 Ir45 -6.018 9.171 0.000 4.00000 Ir46 9.171 6.018 0.000 4.00000 Ir47 -9.171 -6.018 0.000 4.00000 Ir48 6.018 -9.171 0.000 4.00000 Ir49 -11.392 2.365 0.000 3.33333 Ir50 -2.365 -11.392 0.000 3.33333 Ir51 2.365 11.392 0.000 3.33333 Ir52 11.392 -2.365 0.000 3.33333 Ir53 -9.887 0.072 -6.449 2.66667 Ir54 -9.887 0.072 6.449 2.66667 Ir55 -9.099 3.869 -6.449 2.66667 Ir56 -9.099 3.869 6.449 2.66667 Ir57 -3.869 -9.099 -6.449 2.66667 Ir58 -3.869 -9.099 6.449 2.66667 Ir59 -0.072 -9.887 -6.449 2.66667 Ir60 -0.072 -9.887 6.449 2.66667 Ir61 0.072 9.887 -6.449 2.66667 Ir62 0.072 9.887 6.449 2.66667 Ir63 3.869 9.099 -6.449 2.66667 Ir64 3.869 9.099 6.449 2.66667 Ir65 9.099 -3.869 -6.449 2.66667 Ir66 9.099 -3.869 6.449 2.66667 Ir67 9.887 -0.072 -6.449 2.66667 Ir68 9.887 -0.072 6.449 2.66667 Ir69 -12.180 -1.432 0.000 3.33333 Ir70 -10.603 6.162 0.000 2.66667 Ir71 -6.162 -10.603 0.000 2.66667 Ir72 -1.432 12.180 0.000 3.33333 Ir73 1.432 -12.180 0.000 3.33333 Ir74 6.162 10.603 0.000 2.66667 Ir75 10.603 -6.162 0.000 2.66667 Ir76 12.180 1.432 0.000 3.33333 Ir77 -0.000 0.000 12.899 0.66667 Ir78 0.000 0.000 -12.899 0.66667 O79 -4.586 -3.009 2.057 -2.00000 O80 -3.009 4.586 2.057 -2.00000 O81 3.009 -4.586 2.057 -2.00000 O82 4.586 3.009 2.057 -2.00000 O83 -4.586 -3.009 -2.057 -2.00000 O84 -3.009 4.586 -2.057 -2.00000 O85 3.009 -4.586 -2.057 -2.00000 O86 4.586 3.009 -2.057 -2.00000 O87 0.312 1.504 -6.449 -2.00000 O88 -1.504 0.312 6.449 -2.00000 O89 -0.312 -1.504 -6.449 -2.00000 O90 1.504 -0.312 6.449 -2.00000 O91 -4.989 4.586 0.000 -2.00000 O92 4.586 4.989 0.000 -2.00000 O93 -4.586 -4.989 0.000 -2.00000 O94 4.989 -4.586 0.000 -2.00000 O95 -2.293 0.476 -6.449 -2.00000 O96 -0.476 -2.293 6.449 -2.00000 O97 0.476 2.293 6.449 -2.00000 O98 2.293 -0.476 -6.449 -2.00000 O99 -6.566 -3.009 0.000 -2.00000 O100 -3.009 6.566 0.000 -2.00000 O101 3.009 -6.566 0.000 -2.00000 O102 6.566 3.009 0.000 -2.00000 O103 -6.090 -0.716 -4.392 -2.00000 O104 -6.090 -0.716 4.392 -2.00000 O105 -0.716 6.090 -4.392 -2.00000 O106 -0.716 6.090 4.392 -2.00000 O107 3.081 5.302 -4.392 -2.00000 O108 3.081 5.302 4.392 -2.00000 O109 5.302 -3.081 -4.392 -2.00000 O110 5.302 -3.081 4.392 -2.00000 O111 -5.302 3.081 -4.392 -2.00000 O112 -5.302 3.081 4.392 -2.00000 O113 -3.081 -5.302 -4.392 -2.00000 O114 -3.081 -5.302 4.392 -2.00000 O115 0.716 -6.090 -4.392 -2.00000 O116 0.716 -6.090 4.392 -2.00000 O117 6.090 0.716 -4.392 -2.00000 O118 6.090 0.716 4.392 -2.00000 O119 -0.404 7.595 0.000 -2.00000 O120 7.595 0.404 0.000 -2.00000 O121 -7.595 -0.404 0.000 -2.00000 O122 0.404 -7.595 0.000 -2.00000 O123 -4.110 -0.716 6.449 -2.00000 O124 -3.485 2.293 6.449 -2.00000 O125 -2.293 -3.485 -6.449 -2.00000 O126 -0.716 4.110 -6.449 -2.00000 O127 0.716 -4.110 -6.449 -2.00000 O128 2.293 3.485 -6.449 -2.00000 O129 3.485 -2.293 6.449 -2.00000 O130 4.110 0.716 6.449 -2.00000 O131 -3.321 3.081 -6.449 -2.00000 O132 -1.504 4.273 6.449 -2.00000 O133 3.081 3.321 6.449 -2.00000 O134 4.273 1.504 -6.449 -2.00000 O135 -4.273 -1.504 -6.449 -2.00000 O136 -3.081 -3.321 6.449 -2.00000 O137 1.504 -4.273 6.449 -2.00000 O138 3.321 -3.081 -6.449 -2.00000 O139 -7.595 1.577 2.057 -2.00000 O140 -1.577 -7.595 2.057 -2.00000 O141 1.577 7.595 2.057 -2.00000 O142 7.595 -1.577 2.057 -2.00000 O143 -7.595 1.577 -2.057 -2.00000 O144 -1.577 -7.595 -2.057 -2.00000 O145 1.577 7.595 -2.057 -2.00000 O146 7.595 -1.577 -2.057 -2.00000 O147 3.557 7.595 0.000 -2.00000 O148 7.595 -3.557 0.000 -2.00000 O149 -7.595 3.557 0.000 -2.00000 O150 -3.557 -7.595 0.000 -2.00000 O151 -5.302 1.101 -6.449 -2.00000 O152 -1.101 -5.302 6.449 -2.00000 O153 1.101 5.302 6.449 -2.00000 O154 5.302 -1.101 -6.449 -2.00000 O155 -8.383 -2.221 2.057 -2.00000 O156 -2.221 8.383 2.057 -2.00000 O157 5.374 6.806 2.057 -2.00000 O158 6.806 -5.374 2.057 -2.00000 O159 -6.806 5.374 2.057 -2.00000 O160 -5.374 -6.806 2.057 -2.00000 O161 2.221 -8.383 2.057 -2.00000 O162 8.383 2.221 2.057 -2.00000 O163 -8.383 -2.221 -2.057 -2.00000 O164 -2.221 8.383 -2.057 -2.00000 O165 5.374 6.806 -2.057 -2.00000 O166 6.806 -5.374 -2.057 -2.00000 O167 -6.806 5.374 -2.057 -2.00000 O168 -5.374 -6.806 -2.057 -2.00000 O169 2.221 -8.383 -2.057 -2.00000 O170 8.383 2.221 -2.057 -2.00000 O171 -1.504 2.293 -8.507 -2.00000 O172 -1.504 2.293 8.507 -2.00000 O173 2.293 1.504 -8.507 -2.00000 O174 2.293 1.504 8.507 -2.00000 O175 -2.293 -1.504 -8.507 -2.00000 O176 -2.293 -1.504 8.507 -2.00000 O177 1.504 -2.293 -8.507 -2.00000 O178 1.504 -2.293 8.507 -2.00000 O179 1.264 6.090 -6.449 -2.00000 O180 6.090 -1.264 6.449 -2.00000 O181 -6.090 1.264 6.449 -2.00000 O182 -1.264 -6.090 -6.449 -2.00000 O183 -4.513 4.898 6.449 -2.00000 O184 -2.697 6.090 -6.449 -2.00000 O185 4.898 4.513 -6.449 -2.00000 O186 6.090 2.697 6.449 -2.00000 O187 -6.090 -2.697 6.449 -2.00000 O188 -4.898 -4.513 -6.449 -2.00000 O189 4.513 -4.898 6.449 -2.00000 O190 2.697 -6.090 -6.449 -2.00000 O191 -6.878 -4.513 -4.392 -2.00000 O192 -6.878 -4.513 4.392 -2.00000 O193 -4.513 6.878 -4.392 -2.00000 O194 -4.513 6.878 4.392 -2.00000 O195 4.513 -6.878 -4.392 -2.00000 O196 4.513 -6.878 4.392 -2.00000 O197 6.878 4.513 -4.392 -2.00000 O198 6.878 4.513 4.392 -2.00000 O199 -7.191 -6.018 0.000 -2.00000 O200 -6.018 7.191 0.000 -2.00000 O201 6.018 -7.191 0.000 -2.00000 O202 7.191 6.018 0.000 -2.00000 O203 -9.575 1.577 0.000 -2.00000 O204 1.577 9.575 0.000 -2.00000 O205 -1.577 -9.575 0.000 -2.00000 O206 9.575 -1.577 0.000 -2.00000 O207 -6.878 -2.533 -6.449 -2.00000 O208 -5.302 5.062 -6.449 -2.00000 O209 -5.062 -5.302 6.449 -2.00000 O210 -2.533 6.878 6.449 -2.00000 O211 2.533 -6.878 6.449 -2.00000 O212 5.062 5.302 6.449 -2.00000 O213 5.302 -5.062 -6.449 -2.00000 O214 6.878 2.533 -6.449 -2.00000 O215 -9.171 -4.037 0.000 -2.00000 O216 -4.037 9.171 0.000 -2.00000 O217 4.037 -9.171 0.000 -2.00000 O218 9.171 4.037 0.000 -2.00000 O219 0.072 7.907 6.449 -2.00000 O220 3.081 7.282 6.449 -2.00000 O221 -7.282 3.081 -6.449 -2.00000 O222 7.907 -0.072 -6.449 -2.00000 O223 -7.907 0.072 -6.449 -2.00000 O224 7.282 -3.081 -6.449 -2.00000 O225 -3.081 -7.282 6.449 -2.00000 O226 -0.072 -7.907 6.449 -2.00000 O227 -10.200 -1.432 0.000 -2.00000 O228 -1.432 10.200 0.000 -2.00000 O229 1.432 -10.200 0.000 -2.00000 O230 10.200 1.432 0.000 -2.00000 O231 -8.070 -0.716 6.449 -2.00000 O232 -7.119 3.869 6.449 -2.00000 O233 -3.869 -7.119 -6.449 -2.00000 O234 -0.716 8.070 -6.449 -2.00000 O235 0.716 -8.070 -6.449 -2.00000 O236 3.869 7.119 -6.449 -2.00000 O237 7.119 -3.869 6.449 -2.00000 O238 8.070 0.716 6.449 -2.00000 O239 3.081 5.302 -8.507 -2.00000 O240 3.081 5.302 8.507 -2.00000 O241 5.302 -3.081 -8.507 -2.00000 O242 5.302 -3.081 8.507 -2.00000 O243 -6.090 -0.716 -8.507 -2.00000 O244 -6.090 -0.716 8.507 -2.00000 O245 -5.302 3.081 -8.507 -2.00000 O246 -5.302 3.081 8.507 -2.00000 O247 -3.081 -5.302 -8.507 -2.00000 O248 -3.081 -5.302 8.507 -2.00000 O249 -0.716 6.090 -8.507 -2.00000 O250 -0.716 6.090 8.507 -2.00000 O251 0.716 -6.090 -8.507 -2.00000 O252 0.716 -6.090 8.507 -2.00000 O253 6.090 0.716 -8.507 -2.00000 O254 6.090 0.716 8.507 -2.00000 O255 -8.623 6.162 0.000 -2.00000 O256 -6.162 -8.623 0.000 -2.00000 O257 6.162 8.623 0.000 -2.00000 O258 8.623 -6.162 0.000 -2.00000 O259 -9.099 3.869 -4.392 -1.66667 O260 -9.099 3.869 4.392 -1.66667 O261 -3.869 -9.099 -4.392 -1.66667 O262 -3.869 -9.099 4.392 -1.66667 O263 3.869 9.099 -4.392 -1.66667 O264 3.869 9.099 4.392 -1.66667 O265 9.099 -3.869 -4.392 -1.66667 O266 9.099 -3.869 4.392 -1.66667 O267 -9.887 0.072 -4.392 -1.66667 O268 -9.887 0.072 4.392 -1.66667 O269 -0.072 -9.887 -4.392 -1.66667 O270 -0.072 -9.887 4.392 -1.66667 O271 0.072 9.887 -4.392 -1.66667 O272 0.072 9.887 4.392 -1.66667 O273 9.887 -0.072 -4.392 -1.66667 O274 9.887 -0.072 4.392 -1.66667 O275 -0.000 0.000 10.842 -2.00000 O276 0.000 0.000 -10.842 -2.00000 O277 -6.018 9.171 2.057 -1.66667 O278 9.171 6.018 2.057 -1.66667 O279 -9.171 -6.018 2.057 -1.66667 O280 -6.018 9.171 -2.057 -1.66667 O281 6.018 -9.171 2.057 -1.66667 O282 9.171 6.018 -2.057 -1.66667 O283 -9.171 -6.018 -2.057 -1.66667 O284 6.018 -9.171 -2.057 -1.66667 O285 1.889 9.099 -6.449 -1.66667 O286 9.099 -1.889 6.449 -1.66667 O287 -9.099 1.889 6.449 -1.66667 O288 -1.889 -9.099 -6.449 -1.66667 O289 4.182 10.603 0.000 -1.33333 O290 10.603 -4.182 0.000 -1.33333 O291 -10.603 4.182 0.000 -1.33333 O292 -4.182 -10.603 0.000 -1.33333 O293 -8.695 -3.725 6.449 -1.33333 O294 -6.878 -6.494 -6.449 -1.33333 O295 -6.494 6.878 6.449 -1.33333 O296 -3.725 8.695 -6.449 -1.33333 O297 3.725 -8.695 -6.449 -1.33333 O298 6.494 -6.878 6.449 -1.33333 O299 6.878 6.494 -6.449 -1.33333 O300 8.695 3.725 6.449 -1.33333 O301 0.788 3.797 10.842 -1.66667 O302 -3.797 0.788 10.842 -1.66667 O303 -0.788 -3.797 10.842 -1.66667 O304 3.797 -0.788 10.842 -1.66667 O305 -3.797 0.788 -10.842 -1.66667 O306 0.788 3.797 -10.842 -1.66667 O307 3.797 -0.788 -10.842 -1.66667 O308 -0.788 -3.797 -10.842 -1.66667 O309 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