90 Lattice="26.1281 0.0 0.0 0.0 26.1252 0.0 0.0 0.0 16.95386" Properties=species:S:1:pos:R:3:forces:R:3 energy=-594.8650747841971 dipole="-0.26095339792676625 0.25326045135444425 0.03296723230569221" magmom=0.0 pbc="F F F" C 10.87961606 18.82974396 8.72352353 0.00700642 -0.00449406 -0.00484603 C 10.45691053 17.44055137 8.70558579 -0.00484286 -0.00529496 -0.01096094 C 9.10286373 17.02452059 8.73186230 -0.00551617 0.00880969 0.00417346 H 6.43005960 13.19615737 8.77221427 -0.00137109 -0.01734577 0.00341027 H 16.72094773 15.92004240 8.80000436 0.00131969 -0.00802845 -0.00236247 H 16.72621767 13.18434395 8.76101754 -0.00122056 -0.00386771 -0.00664014 H 12.93051312 19.69835687 8.77005716 0.01296832 -0.00193200 -0.00184087 H 10.19890106 19.69668765 8.71130038 0.00774541 -0.01182852 0.01490950 H 6.42992895 15.92697867 8.70976921 0.01141859 -0.00478050 0.01198389 H 12.94193745 9.40001194 8.75922074 0.00064177 0.01086674 -0.00776009 H 10.20700349 9.40708080 8.80284023 0.01500515 0.00653442 0.00547034 C 12.26278178 10.26821307 8.77720819 0.01976320 -0.01037737 -0.00028907 C 12.68630061 11.65615106 8.78468305 0.00423803 0.00076914 0.00188529 C 14.04625021 12.08125508 8.76774987 -0.00329329 -0.00084311 0.00680114 C 10.88682259 10.27485625 8.80450318 -0.02573405 -0.00178865 -0.00102014 C 10.47343560 11.66854313 8.81882059 0.00815978 0.00422586 -0.01289579 C 12.25581422 18.82715179 8.74977234 0.01996036 0.00343976 -0.00253232 C 9.12830763 12.10647203 8.81319017 0.00256413 -0.01139352 0.00328429 C 15.85288612 15.24101285 8.79996732 -0.00342783 0.00112073 0.00097543 C 12.67477481 17.43567755 8.75028968 0.01431726 0.00555209 0.00835617 C 14.45949471 15.65540078 8.81318748 0.00181012 -0.00685464 -0.01350472 C 15.85892385 13.86429324 8.77709530 0.00141155 0.01040555 -0.00209000 C 14.47083968 13.44139519 8.78513768 0.00581527 0.00165102 -0.00320070 C 14.02228209 17.00166592 8.80295391 0.00931081 0.00695745 0.00193148 C 7.29758143 15.24727686 8.72313353 0.00983905 -0.02006535 -0.00262415 C 8.68675060 15.67055557 8.70526302 0.00303551 0.00103140 -0.00209052 C 7.30106472 13.87090215 8.75307524 0.00047229 -0.00576351 -0.00496741 C 8.69279547 13.45280178 8.75586169 -0.00760415 -0.00673598 0.01324551 N 11.56615455 16.60288447 8.70806361 0.00091207 0.00851158 0.00199861 N 11.58820247 12.49856714 8.81252462 0.01880059 0.00389623 -0.01415086 N 13.62877001 14.54014088 8.81088790 0.00493782 -0.01232680 -0.01178613 N 9.52477784 14.56160788 8.71086131 -0.00428402 0.00414073 0.01315276 Zn 11.57765410 14.55021271 8.75030903 -0.00583354 0.00497499 0.00506184 C 15.08491985 18.06446467 8.81114293 0.00939507 -0.00904034 0.00134222 C 15.60492155 18.60190194 10.00990010 0.00724541 0.01228025 -0.00666481 C 15.61211876 18.55558739 7.59498938 0.01189173 0.00028873 0.00574462 C 16.62670007 19.57211149 10.00873422 -0.00892687 0.01563187 0.01519361 F 15.12508354 18.19873001 11.21069848 0.01083708 -0.01326937 -0.02549845 C 16.61678595 19.54170871 7.56472715 -0.00504869 0.00830743 0.02367889 F 15.14559235 18.06375443 6.42243448 0.03059915 -0.01107546 0.00337875 C 17.12414814 20.04440690 8.77874313 0.01094196 0.00081550 0.01733945 F 18.08920708 20.98360467 8.75069429 -0.00960269 0.01445246 0.00824477 F 17.12570891 20.05114626 11.17137778 -0.01791187 0.00335899 0.01009348 F 17.11034515 20.02465416 6.40316219 -0.02003470 0.01365971 -0.00668930 C 8.03708944 18.08980666 8.82611595 0.01294964 -0.01753166 0.01844847 C 7.51693131 18.60795103 10.04601237 0.00882956 -0.00639129 0.02289504 C 7.50650076 18.61938129 7.60453269 0.01473879 -0.01436257 0.00742170 C 6.51060747 19.61021236 10.02326299 -0.00622552 0.00572538 0.00191938 O 7.85316164 18.27458942 11.33986620 0.00839953 -0.01481355 0.00019806 C 6.50987306 19.61564649 7.58681088 0.03055262 -0.02870739 -0.00154675 O 8.05299375 18.07263964 6.46183803 0.00460816 -0.00332623 0.00290082 C 6.02089641 20.10277684 8.81517572 -0.00225774 0.00078754 -0.00837563 H 6.14017519 19.98055850 10.99529102 -0.02241944 0.02107441 0.03148793 H 6.11583064 20.01126608 6.63433883 0.01967612 -0.02056540 0.01768560 H 5.23936502 20.88576826 8.82033736 -0.01746015 0.01277509 -0.00391040 C 7.55364014 18.57249277 5.21838074 -0.01457030 0.01497380 0.01391464 C 8.83999266 17.28740138 11.66995811 0.01652712 -0.01725512 -0.01883537 H 8.10353256 18.02279372 4.42591358 0.00721527 -0.00756646 0.00672765 H 7.74028563 19.66867323 5.10930789 0.02251990 -0.00857962 -0.01648393 H 6.45747725 18.38596733 5.10917541 0.00771448 -0.02217996 -0.01759411 H 8.85464548 17.27108442 12.78132608 0.01263254 -0.01335665 0.01263818 H 9.85382413 17.55935870 11.29453562 -0.01735965 0.01052182 0.00935957 H 8.56776152 16.27465169 11.29217187 -0.00695281 0.01163977 0.01077367 C 8.06873392 11.04366316 8.82203098 0.00297030 0.00316338 0.00286301 C 7.57409620 10.52633881 7.60599809 -0.00421868 0.00489019 0.00304357 C 7.52770599 10.52078373 10.01691314 -0.00553115 -0.00676552 -0.00570592 C 6.57569263 9.53661102 7.56978547 -0.00488502 0.01056057 0.00289524 F 8.06401741 10.99059187 6.43214663 0.00010289 -0.01702188 0.01606781 C 6.55652128 9.50016934 10.01117710 -0.01368490 0.00347965 0.00792538 F 7.93258480 10.99830726 11.21721915 -0.00179284 -0.00149756 -0.01417358 C 6.08148653 9.00881364 8.77879370 -0.02067475 -0.00062879 0.00480479 F 5.14475625 8.04075537 8.74852415 -0.03162947 0.02928719 -0.00582152 F 6.07508775 8.99883706 11.17175619 0.00697570 0.00617155 0.01250384 F 6.08051242 9.09584962 6.39443600 0.01390036 0.00635076 0.00148805 C 15.05878595 11.06837260 8.74293195 -0.00677884 0.00953328 0.01997202 C 15.93183282 10.19347964 8.73658696 -0.00706633 0.00464388 0.00193202 C 16.94430791 9.17917041 8.75646543 -0.00475345 0.00608729 -0.00365185 C 17.43688644 8.68690269 9.99759807 0.00557313 -0.00683387 -0.01738429 C 17.46965620 8.65247541 7.54344202 -0.00203147 0.00099642 -0.00809374 C 18.42743641 7.69681490 10.02372176 0.00538592 -0.00567756 -0.01485445 H 17.02504392 9.09916773 10.93800022 0.00329447 -0.00387894 -0.00809027 C 18.45909032 7.66477845 7.57624270 0.00073941 -0.00144386 -0.00712313 H 17.08762156 9.03353468 6.57822281 -0.01009415 0.00848549 -0.00618601 C 18.94472256 7.18036544 8.81195299 0.01419014 -0.00675798 -0.02478571 H 18.81007682 7.31494769 10.98838982 0.00521240 -0.00521638 -0.01493880 H 18.88486640 7.23940445 6.64730450 0.00108297 0.00060745 -0.01470705 C 20.00330945 6.12766387 8.76988171 -0.00081274 -0.00315663 -0.00015583 O 20.48771677 5.65583826 7.73933252 0.00491813 0.00337198 -0.01487468 O 20.39358315 5.72855139 10.02796420 0.01509165 -0.00021072 -0.01908096 H 21.08757192 5.04119819 9.85980584 0.00586164 -0.00575237 -0.03055010