154 Lattice="27.1831 0.0 0.0 0.0 27.1875 0.0 0.0 0.0 19.3211" Properties=species:S:1:pos:R:3:forces:R:3 energy=-942.1767896628508 dipole="-0.5516591872921512 0.5518062546556013 0.26206149074264334" magmom=0.0 pbc="F F F" C 11.94219765 18.81920601 9.65817786 0.00842940 0.00554372 -0.00249163 C 11.51657273 17.43062530 9.65918947 0.00162705 -0.01016797 0.00136990 C 10.16568489 17.00868616 9.66003818 0.01488297 -0.01336017 0.00072612 H 7.50391521 13.16781463 9.65961454 0.00203535 -0.00576406 -0.00106188 H 17.76302046 15.92229285 9.66160307 0.02273339 -0.00172775 0.00243372 H 17.79217543 13.18121154 9.65891679 -0.00899584 -0.02145118 -0.00305149 H 14.00579475 19.67659587 9.66016654 0.00052083 0.00162967 -0.00087458 H 11.26113807 19.68577309 9.65906330 0.01403913 0.00787575 -0.00296955 H 7.49264027 15.91276747 9.65951728 -0.01686492 -0.01400784 -0.00071456 H 13.99436336 9.38133849 9.65829385 0.02803540 0.01327018 -0.00493503 H 11.25088132 9.41277697 9.66086027 0.00904026 -0.03026359 0.00330166 C 13.32184124 10.25443368 9.65798771 0.00717343 0.00651123 -0.00194119 C 13.75192812 11.64011495 9.65649839 0.02674057 0.00485181 0.00505416 C 15.11105757 12.06562442 9.65375381 0.02347761 -0.02601359 0.00372517 C 11.94424575 10.26897738 9.66066912 0.00663760 -0.01435817 -0.00217767 C 11.53945272 11.66340527 9.66111144 -0.02243239 -0.00309643 -0.00144392 C 13.32002354 18.81417837 9.65937127 0.00422756 -0.00216753 -0.00017968 C 10.19585086 12.09836332 9.66085824 -0.01693051 0.00698641 0.00006855 C 16.90488609 15.23176838 9.66132904 0.01350667 0.00049043 -0.00181355 C 13.73287931 17.42092222 9.66034091 -0.00151420 -0.00885115 0.00133218 C 15.51034217 15.63793500 9.66174766 -0.00311241 0.02408963 -0.00185805 C 16.91970293 13.85484379 9.65864474 -0.00830984 -0.01072015 -0.00054228 C 15.53377221 13.42497500 9.65730740 -0.01312186 -0.03130572 0.00334738 C 15.07882018 16.98312946 9.66178389 -0.00813107 0.00784575 -0.00122623 C 8.35874366 15.23140785 9.65940247 -0.00542244 -0.00805003 0.00080533 C 9.74691917 15.65761498 9.66022033 0.01462442 0.00174836 0.00032688 C 8.36560176 13.85407898 9.65937068 0.00316427 -0.00843561 0.00195490 C 9.75952458 13.44396677 9.66018952 0.01003399 -0.00909185 -0.00018829 N 12.62416807 16.59265147 9.66030389 0.00075490 -0.00836333 -0.00182425 N 12.65836151 12.48758323 9.65973968 -0.01182004 -0.00354963 0.00113884 N 14.68580180 14.51867144 9.66013205 -0.00189293 0.01315418 0.00055366 N 10.58733955 14.55340956 9.66055836 0.01018818 -0.00715601 -0.00054325 Zn 12.63971712 14.53764825 9.66002500 -0.00424919 -0.00206471 -0.00040189 C 16.12926154 18.05021081 9.66160122 0.03568620 -0.00300442 0.00117031 C 16.62045503 18.55292843 10.88117286 -0.00573775 -0.00885781 -0.00856114 C 16.61599937 18.55615889 8.44144533 -0.00848392 -0.00723656 0.00913569 C 17.60307406 19.56364765 10.90400773 -0.02196004 -0.00890482 -0.02758177 H 16.21052690 18.13586326 11.81910312 0.02968882 0.00291543 0.01159237 C 17.59579585 19.56912410 8.41784920 -0.01962409 -0.01270976 0.02764892 H 16.20337776 18.14089523 7.50377934 0.03059649 0.00507691 -0.01007115 C 18.06633124 20.05600273 9.66069384 0.01165814 0.00718401 -0.00109023 H 18.83653478 20.85172312 9.65969931 0.01721136 0.02305100 0.00098139 C 18.15267259 20.12407480 12.23224926 -0.00146797 -0.00440570 -0.00144642 C 17.73911556 21.61028957 12.36596760 0.00732662 -0.01607893 -0.00134642 C 17.61752550 19.35334740 13.45988593 0.01585237 0.01321233 -0.00788908 C 19.69643065 20.01873902 12.23414185 -0.00532197 0.00192442 0.00675091 H 18.14843398 22.22367978 11.53225709 -0.00056216 0.00800087 0.00045470 H 16.63111871 21.71911463 12.35657755 0.00639697 0.00076910 -0.00059032 H 18.12181836 22.03379188 13.32322672 -0.00303942 0.02738042 -0.00312497 H 17.87729515 18.27133668 13.41710150 0.00231587 0.01333504 -0.00471160 H 18.07146474 19.77204632 14.38636776 0.00458277 0.00485711 0.01633821 H 16.51201368 19.44051122 13.56355053 0.01610539 0.00335556 -0.01249560 H 20.10572509 20.40047670 13.19693400 0.03041596 0.00467584 0.00538107 H 20.02519435 18.96278622 12.10757928 0.00872592 0.00524247 0.00323860 H 20.14860246 20.61800477 11.41288000 0.02226695 0.00162214 0.00338810 C 18.14668198 20.12869784 7.08977399 -0.00262066 -0.00263236 0.00127311 C 19.68149682 19.93570048 7.05718239 -0.00851933 0.00623756 -0.00555491 C 17.54370618 19.41835049 5.85703532 0.01332454 0.01221312 0.01025524 C 17.81660473 21.63798146 6.99458042 0.00555353 -0.01046589 -0.00180359 H 20.18115721 20.48262123 7.88741066 0.01779856 -0.00049894 -0.00156032 H 19.94836173 18.85879617 7.14879255 0.00919791 0.00938687 -0.00343135 H 20.09874914 20.31810007 6.09785181 0.02670433 0.00391096 -0.00447197 H 16.44004297 19.55486824 5.79122571 0.01602459 0.00218415 0.01348026 H 17.98777797 19.84562550 4.92951949 0.00366423 0.00164601 -0.01329731 H 17.75855424 18.32567685 5.85941704 0.00164489 0.01485613 0.00414054 H 18.19970974 22.05761805 6.03593152 -0.00672912 0.02599029 -0.00323495 H 16.71720926 21.81039571 7.03624554 0.00683097 0.00081710 -0.00200779 H 18.28336771 22.20990926 7.82755985 -0.00319691 0.01715423 -0.00309866 C 9.10157307 18.06881661 9.66046386 -0.00656332 0.01271616 -0.00064077 C 8.60097596 18.57073482 10.87863145 0.01083580 -0.01119794 -0.00274647 C 8.60107809 18.57038539 8.44220581 0.01016247 -0.01032471 0.00293056 C 7.60554148 19.57056138 10.90224424 0.01459530 -0.01772101 -0.01732361 H 9.01144332 18.16388545 11.82045776 0.00012060 -0.00581960 0.00674054 C 7.60593281 19.57022873 8.41852983 0.01393828 -0.01535029 0.01773668 H 9.01107881 18.16308461 7.50035507 0.00115287 -0.00524090 -0.00603725 C 7.12546353 20.05057113 9.66026650 0.00318105 -0.00599119 0.00024965 H 6.34296940 20.83576888 9.65999427 0.00211274 -0.00110983 0.00003670 C 7.05150969 20.12666022 12.23225185 0.00288204 -0.00367903 0.00560555 C 5.52837409 19.85268072 12.30286017 0.01606320 0.00285550 -0.00130302 C 7.71992724 19.47540592 13.46369494 -0.01027967 0.01148421 -0.00869399 C 7.30223805 21.65340663 12.29403796 -0.00527661 -0.01525386 -0.00091771 H 4.98586271 20.34904946 11.46768308 -0.01324002 -0.00411008 0.00141254 H 5.31689681 18.76120035 12.24451325 -0.00493572 0.00390724 0.00436600 H 5.10742868 20.23879316 13.25972843 -0.01318802 -0.00025316 -0.00534861 H 8.81854393 19.65609117 13.48935600 -0.01123886 0.00547163 -0.00694082 H 7.28736961 19.90950086 14.39354181 -0.00259526 0.00622761 0.00665941 H 7.54949246 18.37521610 13.49867940 -0.00137688 0.01286042 -0.00410562 H 6.91570395 22.07222114 13.25187574 -0.00009515 0.01232045 -0.00657649 H 8.39012135 21.88086627 12.22818011 -0.01088170 0.00555746 0.00400051 H 6.79218334 22.18557271 11.46037272 0.00142999 0.01379029 0.00062227 C 7.05423982 20.12809569 7.08854504 0.00153237 -0.00246290 -0.00554475 C 7.32603413 21.65142760 7.02092187 -0.00157730 -0.01582545 0.00328636 C 7.70847258 19.46308367 5.85683367 -0.01222917 0.01023027 0.00923037 C 5.52800174 19.87424547 7.02456318 0.01519445 0.00296612 -0.00006439 H 6.82737756 22.19256320 7.85569401 0.00531071 0.01340142 -0.00106252 H 8.41717054 21.86441146 7.08135425 -0.00318550 0.00459645 -0.00518701 H 6.94092002 22.07320366 6.06392798 -0.00108550 0.01173853 0.00604783 H 7.52919712 18.36430068 5.82859252 -0.00537935 0.01279490 0.00653146 H 7.27530007 19.89715273 4.92725721 -0.00516971 0.00186897 -0.00677099 H 8.80844181 19.63550933 5.82418295 -0.01274386 -0.00108088 0.00441632 H 5.10912586 20.26002658 6.06661222 -0.01092020 0.00310724 0.00409736 H 5.30295725 18.78577595 7.08927879 -0.00705602 0.00669950 -0.00496383 H 4.99376130 20.38198764 7.85828030 -0.01681875 -0.00211842 -0.00305611 C 9.12737298 11.05043464 9.66044587 -0.00355000 -0.03746509 0.00154961 C 8.62127641 10.56386446 8.44045816 0.00608873 0.00307096 0.00809152 C 8.62423577 10.55996254 10.88008469 0.00871812 0.00464890 -0.00520658 C 7.60924960 9.58284511 8.41695412 0.01088875 0.01559992 0.02520698 H 9.03677133 10.97519272 7.50246256 -0.00419183 -0.02497746 -0.00909000 C 7.61369506 9.57710373 10.90325813 0.00845076 0.02000498 -0.02445850 H 9.04218946 10.96912975 11.81782724 -0.00310232 -0.02710714 0.01398338 C 7.12228081 9.11172150 9.65994274 -0.00203842 -0.00923077 0.00054010 H 6.32636228 8.34106343 9.65931753 -0.01162138 -0.01108861 0.00086469 C 7.05705869 9.02703658 12.23286519 0.00440495 0.00187427 0.00226856 C 7.19426555 7.48538703 12.24480996 -0.00258099 0.00700112 0.00883445 C 7.81025726 9.58426180 13.46129767 -0.01086620 -0.01588863 -0.00550789 C 5.56376452 9.41607530 12.35671790 0.01396192 -0.00852264 0.00194568 H 6.61317517 7.01585944 11.42052152 0.00052035 -0.02133959 0.00213568 H 8.25871834 7.18137833 12.12795388 -0.00367701 -0.01232349 0.00550046 H 6.81544930 7.07178263 13.20695995 -0.00266893 -0.02773496 0.00708576 H 7.70829685 10.68949959 13.55298175 -0.00005110 -0.01583468 -0.01257397 H 7.38928155 9.13421449 14.38863065 -0.00447694 -0.00183588 0.01616282 H 8.89574639 9.33717763 13.43048108 -0.01219299 0.00011460 -0.00293027 H 5.14050747 9.03270039 13.31363970 -0.02397579 0.00162417 0.00036704 H 5.43724332 10.52247324 12.33811529 0.00240141 -0.00842371 0.00574355 H 4.96305369 8.99196304 11.52120698 -0.01450112 0.00011762 0.00301176 C 7.05113456 9.03370435 7.08774904 0.00315356 0.00065121 -0.00064399 C 5.54325980 9.37147221 6.98993513 0.01226517 -0.00740473 -0.00052277 C 7.76591677 9.63302123 5.85613072 -0.01150958 -0.01564484 0.00766667 C 7.24015015 7.49831559 7.05519130 -0.00470959 0.00663209 -0.00459993 H 4.96820281 8.90891892 7.82313391 -0.01888376 0.00213395 -0.00442458 H 5.37790215 10.47202258 7.03139223 -0.00102205 -0.00698362 -0.00612756 H 5.12212128 8.99089380 6.03091097 -0.02236203 0.00433230 -0.00063338 H 8.85788247 9.41487205 5.86071904 -0.01231093 -0.00081054 0.00547116 H 7.33917162 9.18938713 4.92820653 -0.00312127 -0.00439542 -0.01324658 H 7.63307393 10.73690573 5.78861625 -0.00221336 -0.01551674 0.01210557 H 6.85805945 7.08241303 6.09520946 -0.00274127 -0.02988148 -0.00492680 H 8.31635841 7.22896551 7.14859576 -0.00682745 -0.00878712 -0.00227047 H 6.69092838 6.99987182 7.88440496 -0.00040468 -0.01853491 -0.00135528 C 16.12453937 11.05451085 9.64554416 0.03075868 -0.02708666 -0.00880259 C 16.99856532 10.18027551 9.63274847 0.00343582 -0.00498501 0.00658624 C 18.01152948 9.16727031 9.65332274 -0.00343862 0.01025960 -0.00426678 C 18.50474139 8.67712955 10.89623231 -0.02944651 0.01938832 -0.03116447 C 18.54167903 8.63717545 8.44221802 -0.02093835 0.02058066 0.03228497 C 19.49454444 7.68744148 10.92728442 -0.01199783 0.01613056 0.00017294 H 18.09086138 9.09036385 11.83552980 0.01131498 -0.00716444 -0.00982279 C 19.53179146 7.64903730 8.48107949 -0.00894922 0.01218801 0.01257486 H 18.15932742 9.01975034 7.47607072 0.01639480 -0.01663221 0.01674612 C 20.01496978 7.16644854 9.72003315 -0.00732363 0.00918155 0.00245188 H 19.87310739 7.30944517 11.89455793 0.01767184 -0.01556320 0.01910940 H 19.95867416 7.22342318 7.55331141 0.01084615 -0.01156945 -0.00641664 C 21.06912718 6.11406704 9.68959200 0.01948678 -0.01961244 0.00450363 O 21.55316193 5.63641337 8.66127409 0.02420415 -0.02286498 -0.03016795 O 21.46535029 5.71142504 10.94626210 0.00262313 -0.00433561 0.02303623 H 22.15694973 5.02490271 10.75990032 -0.02732609 0.02265654 0.01397596