112 Lattice="29.23173 0.0 0.0 0.0 29.22728 0.0 0.0 0.0 16.955379999999998" Properties=species:S:1:pos:R:3:forces:R:3 energy=-722.7891894246948 dipole="-0.6482518141310165 0.6503017642985578 -0.3557400842663621" magmom=0.0 pbc="F F F" C 13.95890746 18.86382571 8.77205087 -0.00947107 0.00129921 -0.01197724 C 13.53380131 17.47792602 8.79037763 0.00269884 -0.00904713 0.00149825 C 12.17392368 17.05546500 8.77352405 -0.00069822 0.00100950 0.01003991 H 9.51414562 13.20245470 8.78303576 -0.00255550 0.01434701 0.00769977 H 19.78316718 15.96810226 8.79880211 0.00318467 -0.01180458 0.00553602 H 19.80044816 13.22237791 8.75204425 -0.00795947 0.00496671 0.01342737 H 16.02717953 19.71490501 8.78265105 -0.01488413 0.00393248 0.00742623 H 13.27642361 19.72894762 8.74768147 0.00383877 0.00460361 -0.00638888 H 9.49998880 15.95264689 8.74793013 -0.00404969 -0.00178701 -0.00710576 H 16.00710829 9.42922739 8.75028018 -0.00588250 0.00685408 0.01299053 H 13.26129362 9.44600032 8.79659842 0.01022726 -0.00371070 0.00380637 C 15.32796992 10.29755323 8.77800839 -0.00591369 0.00525776 -0.00392319 C 15.75383880 11.68512752 8.79289518 -0.00030384 -0.00062150 -0.00885705 C 17.11503149 12.11420107 8.77903751 0.00026479 -0.00038884 -0.01165393 C 13.95022906 10.30585092 8.79900369 -0.00159698 -0.00004399 -0.00418492 C 13.53715822 11.69867490 8.82255069 0.01059631 0.00100737 0.01164911 C 15.33609066 18.85644215 8.79053370 0.00524823 0.00213071 -0.00242647 C 12.19169612 12.13354512 8.83061106 0.00343938 -0.00646081 -0.00265047 C 18.92349130 15.27893404 8.80034432 -0.00017037 0.00087692 -0.00241212 C 15.74706391 17.46423274 8.81893797 0.00257093 -0.00195656 0.01352752 C 17.53064489 15.69180677 8.82280771 -0.00109117 -0.01022851 0.01221087 C 18.93188027 13.90122253 8.77958484 -0.00563897 0.00340446 -0.00344441 C 17.54427314 13.47531103 8.79342684 -0.00024662 -0.00060064 -0.00760969 C 17.09601348 17.03721224 8.83045994 0.00414403 -0.00448390 -0.00072445 C 10.36536598 15.27051195 8.77213135 -0.00163654 0.01081605 -0.01131969 C 11.75127416 15.69568301 8.79044971 0.00910482 -0.00189516 0.00173129 C 10.37274682 13.89337520 8.79083916 -0.00188741 -0.00454687 -0.00273646 C 11.76498040 13.48252064 8.81929368 0.00211746 -0.00350849 0.01276584 N 14.63176810 16.63427207 8.82165900 -0.00309439 -0.00213666 0.01210513 N 14.65465777 12.52521936 8.82120769 0.00069090 0.00273197 -0.00485210 N 16.70415710 14.57443357 8.82111098 -0.00285620 0.00008307 -0.00410299 N 12.59494760 14.59773768 8.82186709 0.00209536 0.00319374 0.01212324 Zn 14.64492694 14.58437751 8.82468110 -0.00453434 0.00436882 0.00901174 C 18.15845539 18.09681387 8.82129337 -0.01077035 0.01417411 -0.00658461 C 18.67596034 18.60997264 10.01653780 -0.00452856 -0.00033855 0.00637505 C 18.65546116 18.58075583 7.59449877 0.00362903 0.01050906 0.00606932 C 19.68471341 19.60063414 10.01281668 -0.01157579 -0.00130136 -0.02267005 H 18.31108539 18.25468804 10.99856991 0.00504797 -0.00276458 -0.01776412 C 19.65732073 19.57137375 7.56604216 0.00217094 -0.00136343 -0.00570784 H 18.24810818 18.17085963 6.65458882 0.02250495 0.01536811 0.00060306 C 20.19170411 20.11053020 8.77930150 -0.00365336 -0.00059044 -0.01283964 O 20.06509319 19.95826162 11.28896007 -0.02505270 -0.01695565 0.03126630 O 20.16939742 20.06953945 6.37686568 -0.01039962 -0.00620437 -0.01329721 O 21.15942097 21.09399324 8.89236046 0.01349590 0.00754583 -0.00657872 C 21.78539324 21.70781515 7.75398717 0.00515523 -0.00640109 0.01223059 C 19.60904094 19.53370532 5.17427529 0.01192330 0.01314434 0.01138626 C 21.04464701 20.96612262 11.57666223 0.02526958 0.03131233 -0.00700564 H 21.08088448 21.00528121 12.68811632 0.01097755 0.00538245 -0.00822175 H 20.75062982 21.96310026 11.18007053 0.00856155 0.01999609 0.00459785 H 22.05074719 20.70010126 11.18216668 0.00745556 0.00970332 0.00067855 H 22.50712479 22.43264038 8.19187366 -0.00238164 -0.00273181 0.01197693 H 21.05666242 22.25362244 7.11293806 0.00007622 -0.00935092 0.02013194 H 22.33702022 20.97313657 7.12573873 -0.00389975 -0.01534796 0.01477879 H 20.12239451 20.05633978 4.33838509 0.00031761 -0.00039503 0.02033809 H 18.50988351 19.72457037 5.11028208 0.01502461 0.00432431 -0.02349776 H 19.78685481 18.43364624 5.08773415 0.00935109 0.01788476 -0.00885747 C 11.16197834 18.06764082 8.74874368 0.00520142 -0.00336679 0.00855068 C 10.28833800 18.94191489 8.74059664 -0.00918506 0.00853963 0.00466318 C 9.27549134 19.95432650 8.76422836 -0.00259290 0.00272853 0.00862196 C 8.77833736 20.45058349 9.99659756 -0.00320305 0.00239959 -0.00079067 C 8.73939834 20.49084270 7.55930947 0.00356586 -0.00206463 0.00403016 C 7.78518850 21.44319326 10.03754826 -0.00752729 0.00754982 -0.00488160 H 9.18606282 20.04247447 10.94080885 -0.00350539 0.00417426 -0.00784587 C 7.75151076 21.47761363 7.59062700 -0.00004128 0.00064440 0.00022807 H 9.11508422 20.11621222 6.58848012 0.00391205 -0.00322794 -0.00273789 C 7.26511421 21.96323232 8.82932993 -0.00314024 0.00460422 -0.00584724 H 7.42131875 21.80701658 11.01541305 -0.00583555 0.00478217 -0.00769618 H 7.33224229 21.89782102 6.65689636 0.00136635 -0.00241449 0.00134506 O 6.29466573 22.93350888 8.74302201 0.01347502 -0.01427519 -0.01387724 C 5.78308781 23.44437096 9.97642149 -0.01419928 0.01504730 0.02725589 H 5.02385756 24.20381444 9.69470166 -0.00498070 0.00509636 0.01063503 H 6.58103558 23.93187235 10.58767025 0.00345724 0.00304813 0.00195089 H 5.29523228 22.64609756 10.58703411 -0.00244055 -0.00254548 0.00139922 C 11.13107696 11.07198058 8.82105200 -0.00963481 0.00422019 -0.00294204 C 10.64603319 10.57601666 7.59437548 -0.00631504 -0.00542538 0.00088358 C 10.61869813 10.55311184 10.01603839 -0.00036238 -0.00124673 0.00321403 C 9.65858804 9.57111734 7.56550740 -0.00087465 -0.00308217 -0.00256424 H 11.05486855 10.98458112 6.65467779 -0.01665607 -0.01960121 -0.00316325 C 9.62900970 9.54306543 10.01218847 -0.00052793 0.00626943 -0.02227857 H 10.97594039 10.91645668 10.99779207 -0.00282305 -0.00322677 -0.01336446 C 9.12252542 9.03271006 8.77824938 0.00107729 -0.00117492 -0.01520987 O 9.16025162 9.05927946 6.37640825 0.01003498 0.01141997 -0.01297086 O 9.26988578 9.16474381 11.28886333 0.01365061 0.01444643 0.02767129 O 8.14685651 8.05615833 8.88927060 -0.00849154 -0.01671770 -0.00274482 C 8.26554925 8.18073331 11.57622245 -0.02531987 -0.02207900 -0.00916200 C 7.52303963 7.44080894 7.75098747 0.00207845 -0.00870372 0.00575431 C 9.69449459 9.62124615 5.17403146 -0.01181270 -0.01322654 0.00782321 H 8.22627451 8.14257550 12.68791620 -0.00132521 -0.00534186 -0.01559646 H 8.53457242 7.17618686 11.17987876 -0.01036286 -0.00685501 -0.00009308 H 7.26769642 8.47287422 11.18014986 -0.02168946 -0.01377945 0.00402368 H 6.79917373 6.71842537 8.18946546 0.00084041 0.00523606 0.00643125 H 8.25009183 6.89017756 7.11290179 0.02083926 0.00798652 0.02117816 H 6.97568391 8.17619333 7.11897090 0.00474577 -0.00181167 0.01897541 H 9.17178951 9.10736222 4.33861670 0.00052790 0.00046482 0.01557405 H 10.79468580 9.44479255 5.08650003 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