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=-552.6084581354633 dipole="0.07029578976990049 -0.07049745619407606 0.2664964774601214" magmom=0.0 pbc="F F F" C 10.89118067 18.82729600 7.54215884 -0.01046650 -0.01730548 -0.00005939 C 10.46928338 17.43679826 7.54216509 0.00283011 -0.02157352 0.00023682 C 9.12005716 17.00565223 7.54220857 0.02780753 -0.02725482 -0.00030631 H 6.43271097 13.17829290 7.54218238 -0.00725519 -0.01217968 -0.00004714 H 16.71796807 15.92807119 7.54247336 0.02272302 -0.00305359 0.00170683 H 16.73082246 13.18613132 7.54147360 0.00182978 -0.00617476 -0.00304394 H 12.94742286 19.69313933 7.54220349 0.01294664 0.00880928 -0.00003194 H 10.21325773 19.69684849 7.54219740 0.01520922 0.00334619 -0.00012996 H 6.42912786 15.91241022 7.54220584 -0.00414649 -0.01520005 -0.00009761 H 12.93975601 9.39456608 7.54147147 0.00655460 -0.00364442 -0.00297740 H 10.19776676 9.40726503 7.54242400 0.00196024 -0.02395729 0.00172662 C 12.25992865 10.26198301 7.54137759 0.02591663 0.01097714 -0.00247706 C 12.68517187 11.65040192 7.54090308 0.00558275 0.01231845 -0.00375604 C 14.04673309 12.07885376 7.53714042 -0.00537118 0.00669724 0.00331715 C 10.88287573 10.26965489 7.54263585 0.01899657 -0.02067565 0.00116886 C 10.46842226 11.66207782 7.54348724 0.01225781 -0.00347247 0.00095567 C 12.26832020 18.82579494 7.54214894 -0.01704427 0.00951400 0.00000641 C 9.11889791 12.08821180 7.54267374 0.00453894 0.00249444 0.00107259 C 15.85567501 15.24282177 7.54262666 0.02056854 -0.01544386 0.00110184 C 12.68794143 17.43471104 7.54230113 -0.01648376 -0.00190019 0.00036963 C 14.46331078 15.65748350 7.54344503 0.00405651 -0.01250146 0.00142053 C 15.86324711 13.86584372 7.54132761 -0.01057089 -0.02790604 -0.00268243 C 14.47478996 13.44060422 7.54088122 -0.01198660 -0.00584461 -0.00351846 C 14.03752307 17.00712758 7.54276507 -0.00100911 -0.00505981 0.00112407 C 7.29862886 15.23445076 7.54216640 0.01690501 0.01192158 -0.00003255 C 8.68904059 15.65644424 7.54218509 0.02103200 -0.00137547 0.00025466 C 7.30014111 13.85731713 7.54212943 -0.00936684 0.01817844 -0.00010294 C 8.69128215 13.43780515 7.54226787 0.00223308 0.01554094 0.00024569 N 11.57768083 16.60145660 7.54221350 -0.00778038 -0.01503112 0.00065239 N 11.58562416 12.49223750 7.54320069 0.01001426 0.00754964 -0.00307186 N 13.63305837 14.54037369 7.54320367 -0.00483312 -0.01035010 -0.00228214 N 9.52445256 14.54817375 7.54223404 0.01416610 0.00288321 0.00059008 Zn 11.58029003 14.54533727 7.54255579 -0.00391704 0.00408505 -0.00011273 C 15.09526899 18.07717637 7.54245304 0.01233759 -0.00379885 0.00099191 C 15.59417090 18.59298348 8.76017160 0.00498917 0.01232986 0.00486303 C 15.59464585 18.59283434 6.32482724 0.00391036 0.01236141 -0.00347321 C 16.57735637 19.60022512 8.76062961 0.00952966 0.00639421 -0.00066334 H 15.19267700 18.19979759 9.71425370 0.01645652 -0.00516380 0.01031258 C 16.57778454 19.60014097 6.32470390 0.00880498 0.00628245 0.00123107 H 15.19346953 18.19970514 5.37056907 0.01654919 -0.00573570 -0.00953339 C 17.07600488 20.10267182 7.54274144 -0.00590895 0.00502027 0.00034856 H 17.85280599 20.89201903 7.54282448 -0.01415625 -0.00410868 0.00011410 H 16.95593988 19.99779284 9.72246906 0.00955681 0.00095728 -0.00326415 H 16.95659494 19.99782249 5.36299477 0.00926593 0.00012989 0.00425036 C 8.05733684 18.06833482 7.54222687 0.03411601 -0.03375309 0.00004196 C 7.53662444 18.58913118 8.74631425 0.02446247 -0.02526937 -0.00842882 C 7.53678008 18.58925197 6.33813698 0.02509152 -0.02512729 0.00807237 C 6.54080718 19.58518117 8.76298212 0.01208301 -0.01196425 0.00961326 F 7.99928164 18.12597531 9.93293054 0.00805567 -0.01115904 -0.00006298 C 6.54092774 19.58515293 6.32164257 0.01164899 -0.01166499 -0.01015144 F 7.99969110 18.12669011 5.15140347 0.01068159 -0.01011528 -0.00008181 C 6.04092398 20.08533116 7.54225404 0.01376573 -0.01429038 0.00018520 F 6.06827780 20.05757793 9.93881044 0.00734614 -0.00706615 0.02730789 F 6.06819867 20.05774489 5.14599472 0.00775672 -0.00739881 -0.03100363 F 5.08609211 21.04026781 7.54168187 0.00205179 -0.00220603 0.00521478 C 8.04868285 11.03070490 7.54204577 0.00485517 -0.01149557 0.00015000 C 7.53276482 10.53216293 6.32421385 -0.01235534 -0.00493449 -0.00393632 C 7.53289298 10.53146187 8.75961323 -0.01312789 -0.00445348 0.00368979 C 6.52541989 9.54907382 6.32377399 -0.00616660 -0.00923195 0.00074530 H 7.92571587 10.93395062 5.37012675 0.00541381 -0.01701991 -0.00945237 C 6.52548152 9.54851124 8.75969716 -0.00665455 -0.00900744 -0.00061435 H 7.92587861 10.93305297 9.71376017 0.00569824 -0.01773851 0.00999128 C 6.02304023 9.05031131 7.54163686 -0.00584891 0.00508794 -0.00032902 H 5.23351515 8.27371536 7.54155408 0.00400867 0.01371132 -0.00040695 H 6.12772296 9.16992265 9.72141197 -0.00100354 -0.01006308 -0.00317560 H 6.12773544 9.17063608 5.36195701 -0.00120937 -0.00956073 0.00234017 C 15.05991859 11.06602355 7.53222517 -0.00901122 0.00917205 0.00860706 C 15.93411457 10.19177479 7.52566106 -0.01500926 0.01378099 0.00528104 C 16.94746092 9.17818191 7.54365397 -0.00054463 -0.00061895 0.01678138 C 17.43962800 8.68651007 8.78465638 0.01587259 -0.01666592 0.01262597 C 17.47575866 8.64966321 6.33257998 -0.00130159 0.00059391 0.00025822 C 18.43057789 7.69601734 8.81746984 0.01768054 -0.01829807 -0.00821990 H 17.02268697 9.10329668 9.72069440 0.02227365 -0.02202204 0.02923533 C 18.46473204 7.66115561 6.36971300 0.00345107 -0.00530924 -0.00155112 H 17.09507797 9.03088226 5.36675239 -0.00276048 0.00075823 -0.00758818 C 18.94999136 7.17682410 7.60673628 0.01017051 -0.01284478 0.00225888 H 18.80930805 7.31692999 9.78576040 0.00850936 -0.00626910 -0.01557564 H 18.89475414 7.23103593 5.44509312 -0.00447742 0.00566855 -0.02104592 C 20.00573189 6.12159551 7.55938444 0.00534248 -0.00390713 0.00867307 O 20.48268247 5.64526862 6.52644113 -0.00630125 0.00650508 0.01051982 O 20.41125882 5.71604069 8.80953292 0.00147769 -0.00130268 0.01927138 H 21.09900265 5.02875978 8.61328341 0.00758260 -0.00767139 0.03153994