87 Lattice="24.82117 0.0 0.0 0.0 24.14154 0.0 0.0 0.0 17.48758" Properties=species:S:1:pos:R:3:forces:R:3 energy=-575.6826768662988 dipole="-1.3683909075592395 1.016891098950794 -0.03051804723435876" magmom=0.0 pbc="F F F" C 10.84027828 16.87320690 8.60919833 0.00583501 -0.00175033 0.00891818 C 10.40863880 15.48735669 8.63722268 -0.00170204 -0.00373902 -0.00668622 C 9.05380147 15.07682214 8.65361785 -0.00603860 -0.00295529 -0.00038112 H 6.34266539 11.27126341 8.47209839 -0.00027492 -0.00631275 -0.01081134 H 16.65646887 13.95513523 8.97769720 -0.01640757 -0.00354310 0.00838640 H 16.63984270 11.27927965 9.44625798 -0.01267915 -0.00161465 -0.00686810 H 12.90565837 17.72164145 8.58682707 -0.00368957 0.01158528 -0.00370771 H 10.16374614 17.74290726 8.58162826 0.00438707 0.00059396 0.01468516 H 6.37333895 14.00873064 8.43135887 -0.00679392 -0.01100795 -0.00201286 H 12.75998496 7.53993065 9.74877024 -0.01358919 -0.00869895 0.00606142 H 10.07054427 7.51430575 9.33509155 0.00261461 0.00998179 -0.00068207 C 12.10366694 8.40455383 9.55770010 -0.00769116 -0.00595427 0.00002523 C 12.53961147 9.78244223 9.41647382 0.01032690 -0.00789322 0.01296462 C 13.91233923 10.18012875 9.46182402 0.00882344 -0.00318773 -0.00055035 C 10.74397465 8.38676823 9.33637867 0.00307476 -0.00544789 -0.00880245 C 10.34263929 9.75824835 9.08035596 0.01116748 0.00175061 0.00235391 C 12.21771277 16.86166012 8.60867978 -0.00003790 0.00713903 -0.01503498 C 9.00916580 10.16443263 8.82970212 0.00599831 -0.01308978 0.00857184 C 15.78342037 13.28301570 9.01243164 0.00493426 0.00241528 -0.00675101 C 12.62855471 15.46885129 8.64868947 -0.00223720 0.00535819 -0.00227302 C 14.39921721 13.69489570 8.84869652 -0.00798767 0.00474092 -0.00053783 C 15.77324347 11.92604687 9.23866924 -0.01734288 0.00206303 0.00531999 C 14.38253905 11.49830628 9.18459581 0.00408544 -0.00886176 -0.00195883 C 13.97894494 15.03828175 8.71187905 0.01020161 -0.00165581 -0.00996394 C 7.23003588 13.31839149 8.49731464 -0.00343882 -0.00592987 0.02333659 C 8.62057943 13.72718077 8.59286234 -0.00601842 -0.00199005 0.00699632 C 7.21680421 11.94080977 8.51397950 0.00046695 0.00239132 0.00680738 C 8.59862633 11.50905680 8.64458470 -0.00045269 -0.00930284 0.00916717 N 11.51257769 14.64385761 8.65837936 0.00806087 0.00873249 -0.00479358 N 11.45653932 10.59540927 9.13091295 0.01139160 -0.00952024 0.02337191 N 13.56018885 12.58688629 8.93204786 -0.01333173 -0.02232720 0.00543693 N 9.44199419 12.61200544 8.66812732 -0.01235577 0.01128086 0.00045621 Zn 11.49655674 12.61210511 8.83260860 0.00332836 -0.00662006 -0.00980775 C 15.04040875 16.10535951 8.69912333 0.01252259 -0.00498079 -0.00435372 C 15.57146629 16.60118601 9.91393315 0.00109647 -0.01142041 -0.00563581 C 15.51508285 16.63826816 7.47877181 0.00379852 -0.00709098 -0.00728901 C 16.55404432 17.60873201 9.90863104 0.00151332 0.00785253 -0.00146511 H 15.19780515 16.19092933 10.87220775 0.00866480 -0.00579006 -0.00643559 C 16.49975194 17.64476749 7.47340739 0.01576240 0.00348787 -0.00233244 H 15.10316866 16.25359870 6.52520229 -0.00093715 0.00224580 -0.00677787 C 17.02098341 18.13268683 8.68722469 -0.00052181 -0.00463146 -0.00190468 H 17.79348760 18.92573987 8.68306574 0.00525492 -0.00040204 -0.00928854 H 16.95985122 17.98849896 10.86632889 -0.00725481 0.00107031 -0.00099724 H 16.86526344 18.04951385 6.50971577 -0.00229647 0.00434843 0.00300750 C 7.99915080 16.14749954 8.75582211 0.00723735 -0.00093648 0.01213151 C 7.52982340 16.70105297 9.98001446 0.00537900 0.00495240 -0.00439089 C 7.44296143 16.64958228 7.53741836 0.00446240 0.00030462 0.01328661 C 6.52672160 17.70795775 9.96439456 0.00361718 0.00467635 0.00182317 O 7.93828131 16.40504219 11.26280262 -0.01596321 0.00184714 0.00448532 C 6.45405481 17.65148501 7.52614866 -0.00544947 -0.00035297 0.00068792 O 7.97259522 16.07731681 6.39817567 -0.00171112 -0.01027786 0.02820916 C 6.00550816 18.17264244 8.75660089 -0.01192751 -0.00724157 0.00309174 H 6.18068791 18.10603834 10.93594709 0.01398675 0.00198010 0.00387387 H 6.02936781 18.02220939 6.57796420 0.01835776 0.00556130 -0.00803176 H 5.23032805 18.96300397 8.76295782 -0.01124104 -0.01920924 0.00751933 C 7.47753745 16.56644627 5.14915044 -0.01321190 0.00594956 -0.01539937 C 8.83687465 15.32801487 11.56714246 -0.00747675 0.00660418 0.00281338 H 8.03820215 16.01880734 4.36199480 0.00168593 -0.01701364 0.01045864 H 7.65883596 17.66247666 5.03046631 0.00676643 0.00572202 0.00894979 H 6.38531261 16.36619564 5.03030656 -0.01010877 0.00203027 -0.01316349 H 8.87889214 15.30045417 12.67824612 -0.01124764 0.00728702 -0.00291636 H 9.86094108 15.50860082 11.16808043 -0.00568226 0.00041726 0.00846918 H 8.45994230 14.34955181 11.19049151 0.00152266 0.00406452 0.00571392 C 7.95184320 9.09382389 8.81210566 0.00058148 -0.00106367 -0.00373657 C 7.41949842 8.62227909 7.58856659 0.00829846 -0.00495643 0.00847083 C 7.48510869 8.52359962 10.02062699 -0.00070841 0.00519557 0.00603612 C 6.45313187 7.59848757 7.57377340 -0.00013791 0.00714938 0.00097577 H 7.78339279 9.05818789 6.63835286 0.00017301 0.01271862 -0.00464271 C 6.51359693 7.50520733 10.00641994 -0.01248930 0.01095728 -0.00174273 H 7.88872333 8.89241804 10.98385447 0.01896852 0.00230533 -0.00615986 C 5.99754022 7.03715657 8.78259972 -0.00309576 -0.00105392 0.00915786 H 5.23662685 6.23320361 8.77036465 -0.00093874 0.00394927 0.00450644 H 6.15615772 7.07506412 10.96250915 -0.00168323 -0.00511568 -0.00344380 H 6.05475549 7.23441811 6.60700575 -0.00471985 -0.00475014 0.00313541 C 14.84527727 9.14954467 9.94026509 0.01003552 -0.00448051 -0.00064574 C 16.06264558 8.74375382 9.43761081 -0.01207678 0.00005492 -0.00154348 H 14.48446569 8.58952058 10.83115151 -0.01197866 -0.01116055 0.01338600 C 16.79565076 7.73514034 10.15574634 -0.00669189 -0.00472476 -0.00701575 H 16.47216539 9.12114950 8.48090519 0.00499060 0.00769053 0.00087187 C 17.91293064 7.02037518 9.75096641 -0.02564412 -0.01835058 -0.00829643 H 16.41138664 7.49029479 11.17017345 0.00372356 0.00841515 -0.01169151 C 18.51398956 7.07573664 8.37033244 0.01590483 0.00331781 0.00659108 O 18.13233806 7.84050644 7.48657371 0.02518261 0.02479653 0.00001641 O 19.51994772 6.17181772 8.13681834 -0.00163559 0.04181550 0.00691463 H 19.67231061 5.65510572 8.97373097 0.00297347 0.01216719 -0.03682049 C 18.51548071 6.09399162 10.66485086 -0.01577675 -0.00152982 -0.00864563 N 19.08851575 5.31136805 11.35101922 0.02224588 -0.00790678 0.00847868