82 Lattice="26.1281 0.0 0.0 0.0 26.1252 0.0 0.0 0.0 15.084399999999999" Properties=species:S:1:pos:R:3:forces:R:3 energy=-549.5136902702169 dipole="0.12902542159243574 -0.1306538288098814 0.26931863533353495" magmom=0.0 pbc="F F F" C 10.91016324 18.80366254 7.54161978 -0.00659333 -0.01726746 -0.00449943 C 10.49361220 17.41098997 7.54151190 0.00164035 -0.01809764 0.00151519 C 9.14695391 16.97614826 7.54203899 0.00578151 0.00494886 -0.00148815 H 6.43869350 13.16862759 7.54397994 0.02298715 -0.00875170 -0.00184803 H 16.74891345 15.88821426 7.54341244 -0.01710953 -0.00268951 -0.00442033 H 16.73098141 13.14701417 7.53185415 0.01188225 0.02099086 0.00015882 H 12.95713655 19.68070723 7.53934262 0.01165808 -0.00315890 0.00459165 H 10.23056856 19.67173542 7.54140951 0.01450551 -0.00163662 -0.00049557 H 6.45077402 15.89487736 7.54236497 0.00821166 -0.02512373 0.00089806 H 12.97543877 9.39388271 7.52953791 -0.02414600 -0.01067761 0.00371139 H 10.23309395 9.37788902 7.54894871 0.00709689 0.01378191 -0.00684624 C 12.28324254 10.25187755 7.53532897 0.02675929 -0.00367806 0.00668207 C 12.69646610 11.64206142 7.53414386 0.00985327 0.01642461 0.00816979 C 14.05373546 12.07024509 7.53003652 0.00441094 -0.00244193 0.01302978 C 10.90770285 10.25020257 7.54282033 0.00235643 -0.01823609 -0.00113038 C 10.48832425 11.64211784 7.54362157 0.00208248 -0.00607348 0.00490889 C 12.28584859 18.80652021 7.54100465 0.00896616 -0.00533565 0.00115625 C 9.14203670 12.06949185 7.54414307 0.00532224 -0.00475115 -0.00834683 C 15.87566449 15.21471630 7.53900023 0.01461987 0.00382883 0.00586801 C 12.70854655 17.41594601 7.54162086 0.00255302 -0.01249461 -0.00301612 C 14.48364357 15.63506705 7.53949848 0.01047903 0.00484445 0.00477297 C 15.87314250 13.83932112 7.53470737 0.00194555 -0.02616299 0.00283948 C 14.48249852 13.42719150 7.53286153 -0.01006963 -0.00717897 0.00854557 C 14.05498416 16.98097503 7.54237112 0.02140694 0.00271272 0.00301117 C 7.31826082 15.21400536 7.54260572 0.01326425 0.01315923 0.00009076 C 8.71076197 15.63030604 7.54216339 0.02249616 0.00006533 -0.00157396 C 7.31457928 13.83820739 7.54310940 0.00764616 -0.00701050 0.00290557 C 8.70514955 13.41512977 7.54296340 0.02382622 0.01570101 -0.00157074 N 11.60369614 16.57861837 7.54085259 -0.04210717 -0.01541518 0.00518545 N 11.59600533 12.47999626 7.54045912 -0.00060828 -0.00515460 -0.00291492 N 13.64512965 14.52778979 7.53637392 0.00005178 0.00177221 0.00777638 N 9.54200167 14.52045466 7.54206766 0.01425054 0.02100639 0.00353970 Zn 11.59226335 14.52998336 7.53911652 0.01052003 -0.00258291 0.00254465 C 15.12019401 18.03710796 7.54479627 0.01895391 0.01695142 0.00329850 C 15.64017492 18.54573395 8.75548152 -0.02894216 0.01448353 0.02965011 C 15.63832747 18.54970777 6.33511198 -0.01253737 -0.01569428 -0.02692453 C 16.63262684 19.54601425 8.77206062 0.00247687 0.00816649 -0.01031459 F 15.17374437 18.06653199 9.93635727 -0.00110870 0.00267210 0.00054763 C 16.62763583 19.55277284 6.31995636 0.01445235 -0.00774776 0.01313136 F 15.17765391 18.06510034 5.15447293 -0.01058873 0.02052921 -0.01498901 C 17.11749211 20.05002041 7.54642224 0.01912466 -0.00014583 0.00294230 F 18.06083288 21.01264541 7.54992328 0.04237544 -0.00906938 -0.00243610 F 17.12410335 20.02992906 9.93687612 0.00431114 0.01920548 -0.00044193 F 17.11623182 20.03778331 5.15419886 0.01312828 -0.01089447 0.00714744 C 8.08562701 18.03806652 7.54204832 0.02440673 -0.01848848 0.00017922 C 7.57466981 18.55227072 8.75416054 0.02756914 -0.03034851 0.00134750 C 7.57309698 18.55007203 6.32965648 0.02863600 -0.02597930 -0.00119697 C 6.57916706 19.54961802 8.76907610 -0.01498433 -0.00099829 0.02510368 F 8.05347334 18.07397214 9.93158131 -0.02781557 0.03267793 -0.01831069 C 6.57823267 19.54787863 6.31441052 -0.00572509 0.00556644 -0.02598494 F 8.05032692 18.06995071 5.15247909 -0.04014047 0.02219229 0.01565015 C 6.08648590 20.04231626 7.54153241 0.02573290 -0.02707507 -0.00233817 F 6.08827946 20.03839296 9.93298644 0.03173784 -0.02719449 -0.00039198 F 6.08796006 20.03786690 5.15083633 0.03122291 -0.03097530 -0.00187454 F 5.13514949 20.99478785 7.53965693 -0.01132676 0.01102089 -0.00965286 C 8.08763032 11.00320117 7.54270962 -0.01198492 0.00520901 -0.00033135 C 7.57915783 10.48362131 6.33220037 -0.00483048 0.02480231 -0.02760598 C 7.57583668 10.48683625 8.75291378 0.01566445 0.01171526 0.02515014 C 6.57713381 9.49322603 6.31591810 -0.01231516 0.00053339 0.01354561 F 8.06219657 10.94717481 5.15187603 -0.02062872 0.01316346 -0.00045082 C 6.57410840 9.49701594 8.76774674 0.00163664 -0.01063338 -0.01162655 F 8.06041902 10.94856963 9.93311495 -0.01390316 0.01836585 0.00845196 C 6.07619926 9.00708283 7.54214640 -0.00093566 -0.03604334 -0.00183321 F 5.11855574 8.05844346 7.54586699 -0.00422885 -0.03094195 -0.00663877 F 6.08746049 9.00739529 9.93142845 0.01733527 -0.00354568 0.02684839 F 6.09033981 9.00716165 5.15042955 0.00175374 -0.01732802 0.00301778 C 15.06461958 11.05933836 7.53351734 0.01059555 -0.01150038 0.02481998 C 15.93811710 10.18641224 7.54929928 0.01020455 -0.00689237 -0.00164171 C 16.95093409 9.17408823 7.57091220 0.00053769 -0.00361124 0.00190240 C 17.44524246 8.68060729 8.80916432 0.00826838 -0.00535320 0.00807847 C 17.47240371 8.65142110 6.35502095 0.00483153 -0.00118487 0.00226032 C 18.43626392 7.69067692 8.83134333 -0.00327190 0.00262323 -0.00553098 H 17.03303540 9.09282378 9.74944140 0.01759415 -0.01614983 0.02949388 C 18.46143604 7.66284269 6.38269572 -0.00307769 -0.00024504 0.00515312 H 17.08298180 9.04006643 5.39528018 0.01678843 -0.01828624 -0.00410086 C 18.95015890 7.17630192 7.61692443 0.00837819 -0.01113028 0.01759372 H 18.82117687 7.30734168 9.79457672 0.00400242 -0.00470120 -0.00562072 H 18.88615669 7.23827515 5.45202136 -0.00782942 0.00642620 0.01908305 C 20.00628940 6.12177002 7.57166576 0.00891577 -0.00437950 0.02183151 O 20.48419984 5.64665149 6.53957891 0.00009608 0.00809093 0.01558035 O 20.40521528 5.72201539 8.82651390 0.01795208 -0.01925272 -0.00819579 H 21.09529594 5.03361890 8.64458018 0.00233392 -0.00312733 0.00503010