106 Lattice="27.20348 0.0 0.0 0.0 27.201340000000002 0.0 0.0 0.0 16.955379999999998" Properties=species:S:1:pos:R:3:forces:R:3 energy=-683.5976205067859 dipole="0.07001403567525413 -0.06841763210446215 -0.5934018363880782" magmom=0.0 pbc="F F F" C 11.96231562 18.83789285 8.82187964 -0.00711930 0.00225352 0.00271314 C 11.53056060 17.44967890 8.83008420 0.00419454 -0.00439598 0.00080275 C 10.17728275 17.02284984 8.83246022 0.00546756 -0.00700747 -0.00304189 H 7.51108131 13.17289532 8.81266136 0.00531883 -0.00275708 0.00494606 H 17.78987134 15.92654939 8.80130173 -0.00291779 0.00410728 -0.00445489 H 17.79504784 13.18207772 8.75700870 0.00021012 0.00140729 0.00018744 H 14.02644822 19.69122663 8.81081711 0.00292732 -0.00748310 0.00549461 H 11.29451422 19.71485243 8.82089858 -0.00501757 0.00029112 -0.00582805 H 7.48587097 15.90431437 8.82192798 0.00212900 0.00672004 -0.00577882 H 14.02067910 9.40590326 8.75958399 -0.00177336 -0.00126880 -0.00033566 H 11.27587160 9.41050789 8.80330594 -0.00450408 0.00239525 -0.00318403 C 13.33704456 10.27037715 8.78047052 0.00003494 -0.00119014 -0.00134597 C 13.75824029 11.65831054 8.79427873 0.00318186 0.00027300 -0.00264828 C 15.11673411 12.08487392 8.77677751 -0.00014062 -0.00028796 -0.00216412 C 11.95979897 10.27465448 8.80102631 -0.00079394 0.00140716 -0.00484708 C 11.54400053 11.66748389 8.82314290 0.00036943 0.00341914 -0.00547502 C 13.33962349 18.82964980 8.81697630 -0.00523129 0.00299687 0.00969169 C 10.19477949 12.09535447 8.83075609 -0.00219462 -0.00288097 -0.00297572 C 16.92577993 15.24257180 8.79870591 -0.00247311 0.00139124 -0.00522132 C 13.75285032 17.43655411 8.82657124 0.00700425 0.01032782 0.00487121 C 15.53267146 15.65795555 8.82135926 -0.00445512 -0.00110655 -0.00377440 C 16.93023715 13.86533460 8.77841926 0.00053825 -0.00065568 -0.00196033 C 15.54237688 13.44365292 8.79352112 0.00011560 -0.00185551 -0.00349066 C 15.10463222 17.00710870 8.82910119 0.00194940 0.00232853 -0.00386391 C 8.36342454 15.23723420 8.82318648 -0.00093605 0.00488772 0.00369394 C 9.75144305 15.66935953 8.83053387 0.00321525 -0.00478907 0.00120734 C 8.37236983 13.85996030 8.81865931 -0.00244837 0.00618806 0.00953056 C 9.76552331 13.44727333 8.82778018 -0.00889091 -0.00783209 0.00389956 N 12.63690480 16.60958060 8.83168597 0.01079951 0.00078537 -0.00001091 N 12.65977087 12.49940286 8.82258560 0.00506203 -0.00219580 -0.00091981 N 14.70101388 14.54200521 8.82260812 -0.00066081 -0.00428167 -0.00070860 N 10.59212543 14.56351135 8.83198948 -0.00117999 -0.01144300 0.00094240 Zn 12.64785031 14.55304578 8.83339567 -0.00371836 0.00406110 -0.00024563 C 16.16704084 18.07114817 8.81850109 0.00632108 0.00575106 -0.00003437 C 16.67945919 18.59211690 10.01435927 -0.00375628 0.00615935 -0.00061521 C 16.65894873 18.56458652 7.59203382 0.00005978 0.00369829 0.00111448 C 17.66564136 19.60596713 10.01299759 -0.00572031 -0.00064659 -0.00532779 H 16.32475204 18.22623051 10.99567026 -0.01043043 0.00555178 0.00186556 C 17.64560357 19.57102370 7.56559530 -0.00743445 0.00488796 0.00375179 H 16.25304986 18.15778807 6.64979983 0.01631915 0.00818677 -0.00711273 C 18.17085964 20.11668413 8.77920094 -0.00523568 0.00435610 -0.00434753 O 18.02380213 19.98938657 11.28910407 0.01118591 0.00619328 0.01477693 O 18.15234251 20.08447025 6.38205630 -0.00620340 0.00024933 -0.00853373 O 19.12962002 21.10831527 8.89401538 0.01378637 0.01543525 -0.00369223 C 19.76559668 21.72205253 7.76223052 -0.00095547 0.00167620 0.00506694 C 17.61399237 19.54885913 5.17060579 0.00670254 0.01585210 0.01127154 C 19.01965493 20.98604560 11.57349372 -0.00233891 -0.00434338 0.01064749 H 19.05888817 21.02354381 12.68452506 0.00167919 0.00397229 0.00060075 H 18.73811357 21.98806580 11.18005252 -0.00128520 -0.00231618 -0.00478683 H 20.02188796 20.70809643 11.17818129 -0.00243145 -0.00661810 -0.00412229 H 20.48293337 22.44579792 8.20860186 -0.00137535 0.00135513 0.00568809 H 19.04213124 22.27095096 7.11835618 0.00041908 -0.01464186 -0.00415117 H 20.32436677 20.98848534 7.13880846 -0.01189428 -0.00530983 0.00502694 H 18.13522313 20.08316801 4.34766862 -0.00250599 0.00259340 -0.00826562 H 16.51423217 19.72982477 5.09135063 0.00323140 0.00003715 -0.01819357 H 17.80611984 18.45175829 5.07818496 0.00256881 0.01784094 -0.00363794 C 9.11049659 18.08939275 8.83243707 0.00051982 -0.00280391 -0.00543510 C 8.58556702 18.61509362 10.03642538 -0.00303853 0.00261370 -0.00680881 C 8.58643654 18.61390800 7.62761332 -0.00000825 0.00162160 -0.00436944 C 7.58799917 19.61276145 10.05052366 0.00014218 0.00070373 -0.00559363 F 9.04343268 18.15835106 11.22533939 -0.00454281 0.00522915 -0.01612891 C 7.58969246 19.61111239 7.61154195 0.00037963 0.00021858 -0.00429436 F 9.04417824 18.15755091 6.43861580 0.00307164 -0.00270630 0.00419543 C 7.09127891 20.10920153 8.82996556 0.00016056 0.00002403 -0.00115495 F 7.09999055 20.10181628 11.21535560 -0.00857046 0.00760985 -0.00811190 F 7.10297900 20.09945068 6.44598372 -0.01412435 0.01380331 0.00563716 F 6.13826041 21.06338879 8.82366385 0.00126353 -0.00227964 0.00389112 C 9.12989368 11.03378466 8.82091610 -0.00256482 -0.00527014 -0.00237780 C 8.63336088 10.54483311 7.59449797 -0.00267958 -0.00337864 0.00054920 C 8.61021485 10.52054516 10.01704655 -0.00561032 0.00359698 0.00521895 C 7.62565832 9.55959206 7.56777724 -0.00138327 0.00072902 -0.00267707 H 9.03894220 10.95226084 6.65243213 -0.00849934 -0.01629996 -0.00645573 C 7.59460306 9.53627890 10.01594802 -0.00380009 0.00071829 0.00001695 H 8.97869727 10.87359191 10.99819286 -0.00830372 0.00759589 -0.00130239 C 7.08144072 9.03306095 8.78166446 -0.00816531 0.00242647 0.00298765 O 7.10925784 9.05639932 6.38355753 0.00652756 0.00290521 -0.01478790 O 7.21060933 9.17854611 11.29218479 0.00388734 -0.00306625 0.01316678 O 6.08668073 8.07855362 8.89700211 0.01383288 0.01288055 0.01016794 C 6.21560579 8.18100271 11.57589973 0.00112865 -0.00012014 0.00717574 C 5.47897818 7.43764162 7.76391853 -0.00708586 -0.00381170 -0.01101702 C 7.64665359 9.59417387 5.17275929 -0.01389045 -0.00969850 0.01097335 H 6.17923519 8.14011308 12.68680233 -0.00482017 -0.00344948 0.00498539 H 6.49465240 7.18021420 11.17783335 0.00466436 -0.00077870 0.00015478 H 5.21324269 8.46264744 11.18351323 0.00001820 -0.00097076 -0.00577400 H 4.75624005 6.71832195 8.20844378 -0.00444259 0.00056562 0.00931462 H 6.21623524 6.88050484 7.14320069 0.00761733 0.01224240 0.00862810 H 4.93045290 8.15878374 7.11716067 0.01056882 -0.00207774 -0.00608383 H 7.11023837 9.07671794 4.34900039 -0.00459885 -0.00973248 -0.00995867 H 8.74325321 9.39904808 5.08008573 -0.01672227 -0.00663825 -0.00772619 H 7.46908168 10.69494000 5.09417348 0.00307670 -0.01580926 -0.01344044 C 16.12912494 11.07286663 8.75304223 0.00313542 -0.00059132 0.00242418 C 17.00292075 10.19916071 8.73906915 0.00157258 -0.00356213 0.00376326 C 18.01428407 9.18529170 8.76057215 -0.00036128 -0.00129727 0.00495973 C 18.50542795 8.69760046 10.00427277 0.00459342 -0.00440445 0.00016659 C 18.54311887 8.64974827 7.55168733 -0.00517929 0.00054434 0.00218160 C 19.49430124 7.70705650 10.04035608 0.00308211 -0.00500678 0.00779774 H 18.09341548 9.11471295 10.94195532 0.00183105 -0.00139640 -0.00183370 C 19.53232685 7.66050661 7.59383382 0.00132887 -0.00354318 0.00334057 H 18.16641929 9.02967840 6.58297154 -0.00541998 -0.00371890 0.00681610 C 20.01448089 7.18202651 8.83438768 0.00012649 -0.00359159 -0.02046634 H 19.87390143 7.33073265 11.00850488 0.00416246 -0.00413792 -0.00069549 H 19.96384269 7.23050827 6.66926054 -0.00364009 -0.00161546 -0.00340210 C 21.07099374 6.12910326 8.80999437 0.00141914 -0.00279581 -0.00042545 O 21.55978095 5.64100147 7.78887058 0.00447069 -0.00448097 0.00603269 O 21.45862657 5.74422454 10.07561701 0.00994677 -0.00905681 0.02318883 H 22.15095341 5.05425208 9.91378809 0.00354348 -0.00326861 -0.02187723