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=-551.0770720668767 dipole="-0.35500200528703774 0.3568896073149961 0.2703902543473944" magmom=0.0 pbc="F F F" C 10.88940223 18.82203498 7.53955064 0.02939675 -0.00749876 -0.00156840 C 10.46923231 17.43048400 7.53657652 0.00368955 0.00594508 0.00592894 C 9.11735772 17.00686291 7.54266117 0.01145055 -0.01614110 0.00030246 H 6.42469730 13.18590025 7.54418591 0.02058610 -0.00905222 -0.00052011 H 16.72876474 15.90390957 7.54051957 0.00145103 -0.00015387 -0.00392144 H 16.71968722 13.16392709 7.53382541 0.01065641 0.01233010 -0.00765953 H 12.93925034 19.69708011 7.53692521 0.00890291 -0.01902751 0.00217818 H 10.20902718 19.69019536 7.54568908 0.01698256 -0.02787300 -0.00526711 H 6.43154093 15.91633386 7.54056729 0.02695211 -0.01413100 0.00435892 H 12.95595811 9.40212642 7.53030427 -0.00844386 -0.02023567 -0.00425647 H 10.21705416 9.39372665 7.54901529 -0.00177765 0.00197605 -0.00537591 C 12.26822262 10.26296527 7.53303224 0.01087476 -0.01092315 0.00247791 C 12.68634839 11.65156577 7.53142156 0.00060391 -0.00709201 -0.00162415 C 14.04465276 12.07694323 7.52519427 0.00300491 0.00404621 0.00150769 C 10.89210849 10.26493504 7.54231159 0.00327454 -0.00589055 -0.00017887 C 10.47594869 11.65863658 7.54485381 -0.01576098 -0.01980139 -0.00189640 C 12.26714084 18.82291602 7.53622145 -0.00340615 -0.02074980 0.00324560 C 9.13064565 12.09054976 7.54545261 -0.00420543 0.00430241 -0.00565725 C 15.85809971 15.22814158 7.53409221 0.00995764 0.00271053 -0.00087436 C 12.68857464 17.43160058 7.53283875 -0.01581939 -0.00765731 0.00678481 C 14.46523260 15.64630016 7.53148359 0.01907672 0.01330269 -0.00060689 C 15.85901322 13.85217310 7.52991533 0.01034389 -0.01095523 -0.00780517 C 14.46979934 13.43548875 7.52533155 0.00862421 0.00396859 0.00165906 C 14.03590429 16.99298318 7.53735682 -0.01271358 -0.00478872 0.00402847 C 7.29961584 15.23595783 7.54445093 0.00905802 -0.02644132 -0.00002568 C 8.69136871 15.65597330 7.54616486 -0.00359403 -0.00845009 -0.00470518 C 7.29874055 13.85817894 7.54550988 0.01990789 0.00436912 0.00016821 C 8.69050196 13.43701602 7.54729405 0.00097862 0.00980949 -0.00089693 N 11.58116242 16.59662252 7.53093036 -0.02023750 0.00903455 0.01320895 N 11.58741238 12.49141188 7.53972707 -0.00596712 0.00537949 -0.00753918 N 13.63086997 14.53507805 7.52766404 -0.00391674 0.01635621 0.00123892 N 9.52489457 14.54405805 7.54817594 -0.01261192 0.01347178 -0.00674736 Zn 11.57698799 14.54493596 7.53694506 0.01832376 -0.01526921 -0.00200556 C 15.10359202 18.04823675 7.54838792 0.00358185 -0.00468678 -0.00057670 C 15.62677386 18.54984861 8.76208519 -0.03187343 0.00991836 0.00049578 C 15.62474028 18.56321740 6.34088929 -0.00350156 0.00184039 0.00448406 C 16.62703926 19.54237139 8.78085381 -0.00389579 -0.00943946 0.00661512 F 15.16323765 18.07039802 9.94345394 -0.00618825 -0.01363080 -0.00459188 C 16.62456590 19.55718528 6.32962061 0.01435796 -0.01263445 0.00377705 F 15.16220358 18.08737953 5.15704844 0.00953991 -0.01113423 -0.00372216 C 17.11905326 20.04485294 7.55852070 0.00263711 -0.01509027 0.00632392 F 18.07488788 20.99470572 7.57879538 -0.00343037 -0.00268901 0.01433813 F 17.12739824 20.02199376 9.94450082 -0.00852757 -0.00119836 0.00546997 F 17.11909280 20.03713606 5.16355052 0.00105340 -0.00194426 0.01834491 C 8.05354972 18.07192536 7.54380024 0.01197577 -0.01057648 0.00075621 C 7.54551179 18.58017316 8.76094915 -0.00128148 0.00103764 0.00551680 C 7.54562685 18.58031254 6.32656840 -0.00015723 0.00161293 -0.00388673 C 6.55044018 19.57582189 8.76182936 -0.00218380 0.00039413 -0.01114212 H 7.94198460 18.18389816 9.71514954 -0.00473669 0.00378672 0.02877967 C 6.55036503 19.57566761 6.32539253 -0.00069046 0.00099838 0.01247754 H 7.94182326 18.18405721 5.37223979 -0.00244394 0.00273447 -0.02624606 C 6.05049661 20.07555390 7.54357241 -0.00899033 0.00897115 0.00071820 H 6.16174189 19.96438987 9.72335980 0.00540562 -0.00422038 -0.01541023 H 6.16167865 19.96449053 5.36391338 0.00626219 -0.00659783 0.01599585 H 5.26746786 20.85847805 7.54339250 0.00602776 -0.00565251 0.00061568 C 8.07725856 11.02238700 7.53978257 -0.00508250 -0.00388141 -0.00148753 C 7.57412838 10.49949985 6.32714259 -0.01772141 0.01532899 0.00613223 C 7.56636651 10.50219426 8.74921707 -0.00717021 0.00570308 0.00216950 C 6.58297797 9.49757091 6.31056217 -0.01587881 0.00241580 -0.00972764 F 8.05125828 10.96579034 5.14600615 0.00340069 -0.00372387 -0.00003857 C 6.57477875 9.50095655 8.76184330 0.00214796 -0.01280776 -0.00049569 F 8.04199672 10.96711685 9.93202312 0.00767651 -0.00968416 -0.00271216 C 6.08699609 9.00385742 7.53505834 -0.00158569 -0.01784495 0.00104702 F 5.14350462 8.04139641 7.52929993 -0.03073074 -0.00306268 0.00224918 F 6.09129581 9.00568068 9.92586558 0.00564869 0.00987997 0.00614270 F 6.09952750 9.00021736 5.14710501 0.00523226 -0.00384297 -0.00374332 C 15.05669992 11.06572975 7.53060603 0.01477206 -0.01330103 0.01092835 C 15.93142025 10.19325128 7.54274904 0.01560204 -0.01590276 0.00871478 C 16.94461059 9.18064836 7.56586353 0.01423984 -0.01516753 0.00771937 C 17.43878713 8.68709892 8.80532350 0.00501084 -0.00393216 0.00949365 C 17.46893902 8.65616085 6.35132377 0.01054687 -0.00823524 0.00701101 C 18.42985859 7.69692639 8.83006199 0.00153420 -0.00030801 -0.00171263 H 17.02701391 9.09913347 9.74617387 0.01116638 -0.01139745 0.01750264 C 18.45775729 7.66718645 6.38219332 -0.00559827 0.00314163 0.00903751 H 17.08253973 9.04223121 5.38880072 0.01478522 -0.01490661 0.01407424 C 18.94566485 7.18077305 7.61738883 0.00165124 -0.00304241 0.01481519 H 18.81373688 7.31413698 9.79460560 0.00000104 -0.00042819 -0.01881572 H 18.88366932 7.24064647 5.45271638 -0.01225536 0.01265657 0.02289884 C 20.00136346 6.12587867 7.57449291 -0.01020746 0.00812151 -0.01369545 O 20.47625206 5.65113305 6.54072162 0.02864937 -0.02745825 0.01081853 O 20.40238793 5.72500858 8.82753696 0.01325478 -0.01154172 0.00812623 H 21.09210710 5.03638829 8.64236992 -0.00972128 0.00817430 0.00692040