94 Lattice="27.203590000000002 0.0 0.0 0.0 27.20041 0.0 0.0 0.0 16.95477" Properties=species:S:1:pos:R:3:forces:R:3 energy=-616.777758210846 dipole="-0.7370552673619383 0.7364315306606467 -0.1857793862665668" magmom=0.0 pbc="F F F" C 11.98744893 18.79955104 8.80274801 -0.00062473 -0.00557654 -0.00380168 C 11.57196582 17.40701187 8.83149075 -0.00386090 -0.00291789 -0.00870129 C 10.22148416 16.97956436 8.84275766 -0.00286711 0.00253649 0.00184750 H 7.52244173 13.16561260 8.75608287 0.00741537 0.00033456 0.01058258 H 17.82842485 15.89266761 8.77650288 -0.00553588 -0.00259369 -0.00025203 H 17.81954319 13.15752613 8.76687063 0.00267399 -0.00019886 -0.00134434 H 14.03550518 19.67857017 8.75635745 -0.00021936 -0.00753328 0.01063656 H 11.29992050 19.66047295 8.79308648 0.00666187 -0.00199945 0.00881806 H 7.54027203 15.90117150 8.79272616 0.00222693 -0.00623927 0.00917324 H 14.04384004 9.38212855 8.76732476 -0.00016957 -0.00315465 -0.00173344 H 11.30861748 9.37310323 8.77674757 0.00173814 0.00504552 -0.00075890 C 13.35989750 10.24623593 8.78136416 0.00015872 -0.00343823 0.00224246 C 13.77735126 11.63546138 8.79813654 -0.00000275 -0.00299917 0.00143853 C 15.13623043 12.06508984 8.78819370 0.00273561 -0.00258019 -0.00303509 C 11.98293883 10.24507594 8.78718203 0.00297243 -0.00092996 0.00189939 C 11.56237356 11.63511822 8.80628844 0.00384367 -0.00151446 0.00343442 C 13.36392509 18.80507637 8.78498552 -0.00456364 -0.00250997 0.01469508 C 10.21480609 12.06472687 8.80721346 0.00358614 0.00099730 0.00691678 C 16.95646812 15.21826407 8.78711028 0.00121569 -0.00178835 0.00160172 C 13.78884453 17.41575525 8.80793313 -0.00406594 -0.00970520 0.00415309 C 15.56639456 15.63878515 8.80643037 0.00190937 -0.00429394 0.00298301 C 16.95534133 13.84133374 8.78109797 0.00359298 -0.00191671 0.00219014 C 15.56603622 13.42394073 8.79809898 0.00331197 0.00020270 0.00124891 C 15.13679851 16.98631830 8.80715684 -0.00106595 -0.00391506 0.00670238 C 8.40129215 15.21376577 8.80271222 0.00541125 0.00127928 -0.00355085 C 9.79388796 15.62923469 8.83161655 0.00154436 0.00440646 -0.00930374 C 8.39583273 13.83731849 8.78506529 0.00207225 0.00419894 0.01395234 C 9.78519273 13.41255427 8.80809807 0.00770590 0.00303717 0.00287813 N 12.68536149 16.57808394 8.83172432 -0.00266877 0.01135648 -0.00727980 N 12.67411541 12.47219732 8.81583753 -0.00225899 0.00174500 -0.00096062 N 14.72931844 14.52711053 8.81598955 -0.00285957 0.00261663 -0.00109189 N 10.62270917 14.51585122 8.83188836 -0.00801982 0.00340646 -0.00784955 Zn 12.67613505 14.52509532 8.82820919 0.00802680 -0.00813161 0.00734724 C 16.18920949 18.05909332 8.80830289 -0.00017432 0.00483438 0.00300617 C 16.69239157 18.59692838 10.01512608 -0.00599215 0.00182056 0.01315290 C 16.68781673 18.59459772 7.60029073 -0.00776120 -0.00406649 -0.01398817 C 17.67338408 19.60985381 10.02820667 -0.00432938 0.00244641 -0.00110271 F 16.21414953 18.14978501 11.20191804 0.00240880 0.00481825 0.00307527 C 17.66767568 19.60608723 7.58324084 -0.00219105 0.00163588 0.00476793 F 16.20425884 18.14454501 6.41883228 0.01085061 0.01253064 0.00845750 C 18.16159548 20.10675583 8.80296300 0.00505863 0.00680175 -0.00143134 F 19.10323013 21.07111000 8.78791516 -0.00025493 -0.00331216 -0.01324047 F 18.14760974 20.11217587 11.19217528 0.00546808 0.00808884 0.00734946 F 18.14442290 20.11106424 6.42310317 0.00401879 0.00494586 0.00201218 C 9.15892617 18.04223984 8.83464054 0.00692126 -0.00701277 -0.00582611 C 8.64301003 18.55804110 10.03118505 -0.00196417 0.00210325 0.00657179 C 8.66842676 18.53301861 7.60722309 0.00647456 -0.00657361 -0.00347891 C 7.64245736 19.55875983 10.02938255 -0.00332676 0.00327084 -0.01319003 H 9.00513391 18.19575383 11.01094113 0.00193275 -0.00177213 0.01416010 C 7.67253577 19.52895849 7.58045339 0.00187403 -0.00179894 -0.00560918 H 9.07440987 18.12715709 6.66538367 -0.01352518 0.01350422 -0.02370765 C 7.13733490 20.06403195 8.79381525 0.00714423 -0.00703956 -0.00754397 O 7.26350070 19.93783272 11.29914257 0.00774043 -0.00725745 -0.00782957 O 7.16143436 20.04032471 6.39886510 -0.00590568 0.00596236 0.03414085 O 6.16386043 21.03750678 8.90532392 -0.01516764 0.01533500 0.01854302 C 5.54189805 21.65948232 7.77098966 -0.00621994 0.00601376 -0.01446728 C 6.26399702 20.93648381 11.57004205 0.01780693 -0.01638755 0.01347383 C 7.68893386 19.51325257 5.18054807 0.00947382 -0.00962876 -0.02046737 H 6.21901692 20.98067738 12.68011257 -0.01038596 0.01207633 0.02415490 H 5.26593862 20.65450382 11.16930238 -0.02252548 -0.01889121 -0.00097253 H 6.54541441 21.93496777 11.16997262 0.02052618 0.02337284 -0.00156425 H 4.81949300 22.38114307 8.21352216 0.01040436 -0.01072246 -0.00650494 H 4.99483367 20.92689323 7.13690019 -0.01278823 0.00721930 0.00293005 H 6.27441786 22.20750945 7.13762722 -0.00711295 0.01264607 0.00270437 H 7.15458307 20.04790865 4.36560582 0.00869431 -0.00905385 0.00695960 H 7.50210369 18.41617747 5.08290485 -0.00777879 -0.00316452 0.00390769 H 8.78603009 19.70023807 5.08359712 0.00308348 0.00690501 0.00336112 C 9.14205405 11.01248801 8.80861740 -0.00440571 0.00047070 0.00273447 C 8.60620883 10.51415851 7.60071636 0.00626099 0.00945872 -0.01776588 C 8.60439055 10.50958759 10.01556065 -0.00204325 0.00596610 0.01267230 C 7.59457986 9.53456073 7.58375038 -0.00056300 0.00264964 0.00492321 F 9.05617146 10.99781264 6.41917249 -0.01269297 -0.01120269 0.01036239 C 7.59133270 9.52876593 10.02872491 -0.00354417 0.00365232 -0.00007400 F 9.05165222 10.98805343 11.20222640 -0.00587846 -0.00305769 0.00175872 C 7.09418636 9.04062758 8.80352265 -0.00613049 -0.00453291 -0.00134906 F 6.12975203 8.09917619 8.78818992 0.00328867 -0.00022693 -0.01197713 F 7.08901908 9.05477181 11.19283871 -0.00839531 -0.00534686 0.00523018 F 7.08967758 9.05797664 6.42356124 -0.00516320 -0.00424709 0.00097675 C 16.14910053 11.05218395 8.76502444 0.00159087 -0.00217244 -0.00755243 C 17.02267673 10.17808191 8.74682799 0.00621454 -0.00694122 -0.00912739 C 18.03621237 9.16544152 8.76507514 0.00328566 -0.00350727 -0.00411981 C 18.52722115 8.67452654 10.00733071 0.00002647 0.00018976 -0.00152888 C 18.56772051 8.63434079 7.55561737 0.00241784 -0.00289970 -0.00399133 C 19.51779365 7.68467559 10.04055584 -0.00058761 0.00088602 -0.00200552 H 18.11369504 9.08710934 10.94657479 0.00048543 -0.00018915 -0.00011818 C 19.55775218 7.64437080 7.59504184 0.00164272 -0.00145703 0.00036527 H 18.18771477 9.01402005 6.58826962 0.00393011 -0.00378627 -0.00416096 C 20.04095783 7.16174916 8.83381981 -0.00474150 0.00485703 0.00298905 H 19.89687592 7.30574804 11.00804802 0.00066065 -0.00055236 -0.00364503 H 19.98401788 7.21773523 6.66667208 0.00375818 -0.00319143 0.00257949 C 21.09719191 6.10617068 8.81508958 0.00537226 -0.00515848 -0.00573739 O 21.58955604 5.61322558 7.79812996 -0.00650864 0.00626892 0.00940582 O 21.48107500 5.72378573 10.08144163 0.00092092 0.00105778 0.00534951 H 22.17187368 5.03231819 9.91574848 -0.00039992 0.00165199 0.00611443