98 Lattice="26.1281 0.0 0.0 0.0 26.1259 0.0 0.0 0.0 16.954439999999998" Properties=species:S:1:pos:R:3:forces:R:3 energy=-641.629713919196 dipole="-0.42662390893962715 0.43477737608387534 -0.1784827007286489" magmom=0.0 pbc="F F F" C 10.90375900 18.80941500 8.70057616 0.00667727 0.00187510 0.00161879 C 10.48022417 17.42043152 8.66474867 -0.00314855 -0.00017596 0.00356288 C 9.12906247 16.99775364 8.66878330 0.00589481 -0.00540644 -0.00090088 H 6.45590493 13.16363948 8.75624364 -0.00191281 0.00113488 -0.00719060 H 16.73534074 15.90635124 8.76926471 -0.00202232 0.00586199 0.00086983 H 16.73516845 13.16403548 8.72518516 -0.00511053 0.00339549 -0.00083793 H 12.96425896 19.66911580 8.75755828 -0.00254854 0.00358460 -0.00873225 H 10.22783029 19.67983196 8.71111545 -0.00666108 -0.00761010 0.00560409 H 6.44643414 15.89999040 8.70939220 0.00930216 0.00488403 0.00522761 H 12.96154479 9.39131670 8.72574247 -0.00457439 0.00463434 0.00067025 H 10.21848230 9.39189708 8.77125339 -0.00308217 0.00128363 0.00003800 C 12.27686959 10.25516181 8.71151579 0.00335939 -0.00352745 -0.00251515 C 12.69544907 11.64358961 8.66863132 -0.00749837 0.01039530 0.00490729 C 14.05474216 12.07128128 8.67165729 0.00502273 -0.00376026 -0.00265986 C 10.90013744 10.25733092 8.73507416 -0.00421243 0.00141116 0.00594398 C 10.48005516 11.64819191 8.69999612 0.00105736 0.00621783 0.00512473 C 12.28091075 18.80520511 8.72111138 -0.00484216 -0.00084792 0.00918334 C 9.13251892 12.07358551 8.74545447 0.00423066 0.00711782 0.00729902 C 15.86947596 15.22527423 8.73367582 -0.00220027 0.00078461 0.00608966 C 12.69978804 17.41526850 8.69070802 0.00661232 0.00529914 0.00776205 C 14.47870665 15.64571089 8.69912108 -0.00639256 -0.00043583 0.00567181 C 15.87127057 13.84860115 8.71054998 0.00252619 0.00174262 -0.00229203 C 14.48266934 13.43040984 8.66825656 -0.01130535 0.01191825 0.00549841 C 14.05329309 16.99304490 8.74468627 -0.00922231 -0.00179506 0.00864110 C 7.31653850 15.22356541 8.70011833 -0.00086572 -0.00403244 0.00150785 C 8.70569956 15.64674209 8.66514152 -0.00238102 0.00597947 0.00329926 C 7.32031879 13.84640588 8.72110276 0.00127293 0.00547631 0.00816922 C 8.71020420 13.42713282 8.69170064 0.00066137 -0.00353677 0.00557393 N 11.58972266 16.58280055 8.65149096 -0.00299828 -0.00268423 0.00412150 N 11.59385796 12.48262461 8.65452120 0.01207440 -0.01061453 0.00391976 N 13.64391609 14.53228139 8.65424523 0.01250884 -0.01293144 0.00516879 N 9.54289318 14.53722406 8.65274472 0.00278106 -0.00794489 0.00239574 Zn 11.59297795 14.53310714 8.63068949 -0.00105695 0.00220866 0.00062968 C 15.10874291 18.06359198 8.84661392 -0.00226413 0.00278548 -0.01887589 C 15.62520239 18.59454358 10.06041086 -0.00890656 -0.00624072 0.02960529 C 15.60972055 18.59729336 7.61655321 0.00844602 0.00704328 0.00938044 C 16.61096491 19.61898497 10.02408548 0.00548703 0.00162722 0.01001044 O 15.29532305 18.24252406 11.35178616 0.00896157 0.01841215 0.00612633 C 16.58523600 19.61140647 7.58317894 -0.00488030 -0.01105384 0.00536094 O 15.05295225 18.03561947 6.48497782 0.00168244 0.01050579 -0.02259657 C 17.07821387 20.11256798 8.80516522 0.00151654 0.00375593 -0.00056839 H 16.99029357 20.00461411 10.98835889 -0.00906599 -0.00037530 -0.00001162 H 16.95938806 20.00811491 6.62398237 0.00527989 0.00091277 0.00051896 H 17.84668659 20.90948818 8.79527057 -0.00198021 0.00302865 0.00730275 C 14.27787261 17.28021872 11.66450991 0.00896876 0.01167350 -0.00606801 C 15.50684073 18.54602790 5.22743532 -0.00916546 -0.00107121 0.02225619 H 14.23634466 17.26765046 12.77550972 -0.00269649 0.00308491 0.00958947 H 14.53422341 16.26080713 11.29556463 0.00354313 -0.00052594 0.00238699 H 13.28362843 17.57886720 11.26248405 -0.01614309 -0.00446018 0.00569351 H 14.93831807 17.98994427 4.45191823 -0.00165904 -0.00442319 0.01554332 H 16.60073519 18.37217207 5.07689332 -0.01139802 0.00055451 0.00968558 H 15.29847359 19.63913777 5.12356919 -0.00233798 -0.00514105 0.00311277 C 8.06483768 18.06164146 8.70154034 0.00639392 -0.00370974 0.00673525 C 7.57119567 18.55201951 9.93324914 -0.00252711 0.00134870 -0.00484554 C 7.53887861 18.58778854 7.49844110 -0.00316293 0.00582180 -0.00006763 C 6.57346188 19.54407278 9.95919257 0.00871133 -0.00670387 -0.00205253 H 7.97688360 18.14606615 10.88047513 0.00680762 -0.00648706 -0.00781183 C 6.54165797 19.58107571 7.52417371 0.00638199 -0.00551853 0.00364469 H 7.92267907 18.20690703 6.53214115 0.00240254 -0.00355950 0.00374941 C 6.05648453 20.06079161 8.75557812 -0.00678674 0.00696401 -0.00068518 H 6.19374463 19.91648363 10.92981177 0.00370143 0.00241177 0.00379118 H 6.13757303 19.98427831 6.57485444 0.00880803 -0.00629351 0.00113238 H 5.27115288 20.84042011 8.77825039 0.00069678 0.00170330 -0.00505951 C 8.06170085 11.01791046 8.84648639 -0.00350743 0.00036999 -0.01284717 C 7.52804954 10.51704750 7.61609974 -0.00114697 -0.00332921 0.00831224 C 7.53003623 10.50112158 10.06008139 0.00720600 0.00929320 0.02638519 C 6.51357655 9.54187852 7.58212441 0.00937497 0.00495532 0.00574527 O 8.09028935 11.07401593 6.48479296 -0.00818379 -0.00050615 -0.01030889 C 6.50575538 9.51528216 10.02295142 -0.00222260 -0.00491897 0.00835812 O 7.88034417 10.83101960 11.35211062 -0.01566026 -0.00959154 0.00703699 C 6.01213809 9.04847554 8.80384626 -0.00178588 0.00146674 0.00311658 H 6.11640179 9.16853265 6.62279639 0.00068404 -0.00475029 0.00102845 H 6.12005971 9.13578013 10.98705365 -0.00115751 0.00853899 0.00149533 H 5.21489121 8.28041766 8.79364283 -0.00279010 0.00089276 0.00796197 C 8.84372456 11.84739132 11.66547213 -0.00919166 -0.00498644 -0.00515462 C 7.58047424 10.62080189 5.22700222 -0.00095510 0.00753203 0.01572049 H 8.13659775 11.18972687 4.45177910 0.00543900 0.00182147 0.01683114 H 6.48746465 10.82923985 5.12260177 0.00338089 0.00143583 0.00393658 H 7.75446696 9.52706850 5.07572230 -0.00047199 0.00995538 0.01000892 H 8.85436091 11.89029261 12.77643152 -0.00258054 0.00226444 0.00859803 H 8.54818043 12.84197648 11.26152072 0.00396576 0.00987430 0.00779610 H 9.86335144 11.58847182 11.29864393 -0.00087731 -0.00199316 0.00453830 C 15.06794151 11.05873833 8.70059136 -0.00137579 0.00258407 -0.00373871 C 15.94339099 10.18601196 8.72418227 -0.00544623 0.00083787 -0.00638782 C 16.95653183 9.17233768 8.73982022 0.00095755 -0.00069075 0.00115098 C 17.45880497 8.66902481 9.97193585 0.00042038 0.01014830 -0.00564507 C 17.47624560 8.65138113 7.52063820 -0.00233467 0.00724734 -0.00997708 C 18.44790479 7.67757528 9.98318300 0.00112930 0.00050899 0.00856636 H 17.05673106 9.07231600 10.92045138 -0.00111454 0.00209024 -0.00204986 C 18.46249782 7.66010868 7.53779287 0.00382222 -0.00488940 0.00338264 H 17.08729708 9.04222264 6.56216456 -0.00192580 0.00046957 -0.00267414 C 18.95639472 7.16427719 8.76710069 0.01555435 -0.02055894 -0.00926800 H 18.83690107 7.28672575 10.94126746 -0.00633424 0.00583709 0.00658275 H 18.87560703 7.24203859 6.59958525 0.00504260 -0.00713985 0.00392409 C 20.00191137 6.09882419 8.72183181 -0.01372116 0.03239947 -0.00630826 O 20.45937271 5.60281243 7.69021735 0.02722836 -0.00112324 -0.03402711 O 20.41769842 5.71149600 9.97624088 -0.00074276 -0.00436775 -0.00944928 H 21.09823483 5.01422548 9.79194611 -0.00384307 -0.00062142 -0.00319797