LCPQ/Crystal-MET
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b92018c597
Crystal-MET/example/Sr2IrO4_b13_p4_mono
Léo Gaspard 571abf66c1 Small update
2019-05-27 14:31:09 +02:00

650 lines
40 KiB
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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 -11.392 2.365 2.057 -1.33333
O310 -2.365 -11.392 2.057 -1.33333
O311 2.365 11.392 2.057 -1.33333
O312 11.392 -2.365 2.057 -1.33333
O313 -11.392 2.365 -2.057 -1.33333
O314 -2.365 -11.392 -2.057 -1.33333
O315 2.365 11.392 -2.057 -1.33333
O316 11.392 -2.365 -2.057 -1.33333
O317 -6.878 -4.513 -8.507 -1.33333
O318 -6.878 -4.513 8.507 -1.33333
O319 -4.513 6.878 -8.507 -1.33333
O320 -4.513 6.878 8.507 -1.33333
O321 4.513 -6.878 -8.507 -1.33333
O322 4.513 -6.878 8.507 -1.33333
O323 6.878 4.513 -8.507 -1.33333
O324 6.878 4.513 8.507 -1.33333
O325 -8.859 -4.513 -6.449 -1.33333
O326 -7.667 -6.330 6.449 -1.33333
O327 -6.330 7.667 -6.449 -1.33333
O328 -4.513 8.859 6.449 -1.33333
O329 4.513 -8.859 6.449 -1.33333
O330 6.330 -7.667 -6.449 -1.33333
O331 7.667 6.330 6.449 -1.33333
O332 8.859 4.513 -6.449 -1.33333
O333 -9.887 -1.908 -6.449 -1.00000
O334 -8.311 5.686 -6.449 -1.00000
O335 -5.686 -8.311 6.449 -1.00000
O336 -1.908 9.887 6.449 -1.00000
O337 1.908 -9.887 6.449 -1.00000
O338 5.686 8.311 6.449 -1.00000
O339 8.311 -5.686 -6.449 -1.00000
O340 9.887 1.908 -6.449 -1.00000
O341 -9.887 2.053 -6.449 -1.66667
O342 -2.053 -9.887 6.449 -1.66667
O343 2.053 9.887 6.449 -1.66667
O344 9.887 -2.053 -6.449 -1.66667
O345 -8.311 7.667 -4.392 -1.00000
O346 -8.311 7.667 4.392 -1.00000
O347 -3.725 10.676 -4.392 -1.00000
O348 -3.725 10.676 4.392 -1.00000
O349 7.667 8.311 -4.392 -1.00000
O350 7.667 8.311 4.392 -1.00000
O351 -10.676 -3.725 -4.392 -1.00000
O352 -10.676 -3.725 4.392 -1.00000
O353 8.311 -7.667 -4.392 -1.00000
O354 8.311 -7.667 4.392 -1.00000
O355 10.676 3.725 -4.392 -1.00000
O356 10.676 3.725 4.392 -1.00000
O357 -7.667 -8.311 -4.392 -1.00000
O358 -7.667 -8.311 4.392 -1.00000
O359 3.725 -10.676 -4.392 -1.00000
O360 3.725 -10.676 4.392 -1.00000
O361 -4.586 -3.009 10.842 -1.33333
O362 -3.009 4.586 10.842 -1.33333
O363 3.009 -4.586 10.842 -1.33333
O364 4.586 3.009 10.842 -1.33333
O365 -4.586 -3.009 -10.842 -1.33333
O366 -3.009 4.586 -10.842 -1.33333
O367 3.009 -4.586 -10.842 -1.33333
O368 4.586 3.009 -10.842 -1.33333
O369 -7.998 9.171 0.000 -1.00000
O370 9.171 7.998 0.000 -1.00000
O371 -9.171 -7.998 0.000 -1.00000
O372 7.998 -9.171 0.000 -1.00000
O373 -12.180 0.548 0.000 -1.33333
O374 -0.548 -12.180 0.000 -1.33333
O375 0.548 12.180 0.000 -1.33333
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