648 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 13.816400 0.000000 0.000000 }, { 0.000000 27.998700 0.000000 }, { 0.000000 0.000000 44.158900 }] Zn 1.918822 15.341608 40.213302 0.446295 Zn 2.607569 20.677320 7.902235 0.461692 Zn 5.270818 14.685598 3.823719 0.458277 Zn 11.897578 26.656442 18.133852 0.446295 Zn 11.208831 21.320730 29.981685 0.461692 Zn 8.545582 27.312452 25.903169 0.458278 Zn 8.827022 12.657092 26.025048 0.446295 Zn 9.515769 7.321380 14.177215 0.461692 Zn 12.179018 13.313102 18.255731 0.458278 Zn 4.989378 1.342258 3.945598 0.446295 Zn 4.300631 6.677970 36.256665 0.461692 Zn 1.637382 0.686248 40.335181 0.458278 Zn 11.897578 12.657092 3.945598 0.446295 Zn 11.208831 7.321380 36.256665 0.461692 Zn 8.545582 13.313102 40.335181 0.458278 Zn 1.918822 1.342258 26.025048 0.446295 Zn 2.607569 6.677970 14.177215 0.461692 Zn 5.270818 0.686248 18.255731 0.458278 Zn 4.989378 15.341608 18.133852 0.446295 Zn 4.300631 20.677320 29.981685 0.461692 Zn 1.637382 14.685598 25.903169 0.458278 Zn 8.827022 26.656442 40.213302 0.446295 Zn 9.515769 21.320730 7.902235 0.461692 Zn 12.179018 27.312452 3.823719 0.458278 H 3.028555 19.221108 5.378554 0.094503 H 1.852779 18.129158 3.704932 0.126657 H 13.549743 19.876277 7.405448 0.087540 H 12.268963 18.742330 5.806895 0.125764 H 7.460856 16.110452 5.299068 0.093619 H 9.663190 16.793620 5.007619 0.132295 H 7.180383 15.015703 1.523482 0.087119 H 9.350940 15.766068 1.108388 0.119769 H 13.154594 14.772114 41.593268 0.093127 H 12.064480 15.351687 43.567171 0.123668 H 2.784005 16.048855 43.037264 0.089893 H 1.785079 16.636828 0.883178 0.134387 H 1.664876 18.288751 41.067777 0.096197 H 1.228278 20.352255 40.118361 0.135150 H 0.794443 16.418438 37.707285 0.095549 H 0.407584 18.420345 36.629808 0.139080 H 12.886556 19.719484 31.869478 0.097728 H -0.031778 19.890276 34.024432 0.132385 H 11.855853 23.513308 31.887142 0.099291 H 12.800895 23.843693 34.006769 0.136969 H 0.746086 27.645916 37.689621 0.098771 H 0.331594 25.652409 36.581233 0.134775 H 1.517041 25.739205 41.036866 0.088028 H 1.190974 23.692500 40.016795 0.128099 H 10.787845 22.776942 27.458004 0.094503 H 11.963621 23.868892 25.784382 0.126657 H 0.266657 22.121773 29.484898 0.087540 H 1.547437 23.255720 27.886345 0.125764 H 6.355544 25.887598 27.378518 0.093620 H 4.153210 25.204430 27.087069 0.132295 H 6.636017 26.982347 23.602932 0.087119 H 4.465460 26.231982 23.187838 0.119769 H 0.661806 27.225936 19.513818 0.093127 H 1.751920 26.646363 21.487721 0.123668 H 11.032395 25.949195 20.957814 0.089893 H 12.031321 25.361222 22.962628 0.134387 H 12.151524 23.709299 18.988327 0.096197 H 12.588122 21.645795 18.038911 0.135148 H 13.021957 25.579612 15.627835 0.095550 H 13.408816 23.577705 14.550358 0.139081 H 0.929844 22.278566 9.790028 0.097728 H 0.031778 22.107774 11.944982 0.132385 H 1.960547 18.484742 9.807692 0.099291 H 1.015505 18.154357 11.927319 0.136970 H 13.070314 14.352134 15.610171 0.098772 H 13.484806 16.345641 14.501783 0.134777 H 12.299359 16.258845 18.957416 0.088028 H 12.625426 18.305550 17.937345 0.128099 H 9.936755 8.777592 16.700896 0.094503 H 8.760979 9.869542 18.374518 0.126657 H 6.641543 8.122423 14.674002 0.087540 H 5.360763 9.256370 16.272555 0.125764 H 0.552656 11.888248 16.780382 0.093620 H 2.754990 11.205080 17.071831 0.132295 H 0.272183 12.982997 20.555968 0.087119 H 2.442740 12.232632 20.971062 0.119769 H 6.246394 13.226586 24.645082 0.093127 H 5.156280 12.647013 22.671179 0.123668 H 9.692205 11.949845 23.201086 0.089893 H 8.693279 11.361872 21.196272 0.134387 H 8.573076 9.709949 25.170573 0.096197 H 8.136478 7.646445 26.119989 0.135148 H 7.702643 11.580262 28.531065 0.095550 H 7.315784 9.578355 29.608542 0.139081 H 5.978356 8.279216 34.368872 0.097728 H 6.876422 8.108424 32.213918 0.132385 H 4.947653 4.485392 34.351208 0.099291 H 5.892695 4.155007 32.231581 0.136970 H 7.654286 0.352784 28.548729 0.098772 H 7.239794 2.346291 29.657117 0.134776 H 8.425241 2.259495 25.201484 0.088028 H 8.099174 4.306200 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27.886345 0.125764 H 13.263744 16.110452 27.378518 0.093620 H 11.061410 16.793620 27.087069 0.132295 H 13.544217 15.015703 23.602932 0.087119 H 11.373660 15.766068 23.187838 0.119769 H 7.570006 14.772114 19.513818 0.093127 H 8.660120 15.351687 21.487721 0.123668 H 4.124195 16.048855 20.957814 0.089893 H 5.123121 16.636828 22.962628 0.134387 H 5.243324 18.288751 18.988327 0.096197 H 5.679922 20.352255 18.038911 0.135148 H 6.113757 16.418438 15.627835 0.095550 H 6.500616 18.420345 14.550358 0.139081 H 7.838044 19.719484 9.790028 0.097728 H 6.939978 19.890276 11.944982 0.132385 H 8.868747 23.513308 9.807692 0.099291 H 7.923705 23.843693 11.927319 0.136970 H 6.162114 27.645916 15.610171 0.098772 H 6.576606 25.652409 14.501783 0.134776 H 5.391159 25.739205 18.957416 0.088028 H 5.717226 23.692500 17.937345 0.128099 H 9.936755 22.776942 5.378554 0.094503 H 8.760979 23.868892 3.704932 0.126657 H 6.641543 22.121773 7.405448 0.087540 H 5.360763 23.255720 5.806895 0.125764 H 0.552656 25.887598 5.299068 0.093619 H 2.754990 25.204430 5.007619 0.132295 H 0.272183 26.982347 1.523482 0.087119 H 2.442740 26.231982 1.108388 0.119769 H 6.246394 27.225936 41.593268 0.093127 H 5.156280 26.646363 43.567171 0.123668 H 9.692205 25.949195 43.037264 0.089893 H 8.693279 25.361222 0.883178 0.134387 H 8.573076 23.709299 41.067777 0.096197 H 8.136478 21.645795 40.118361 0.135150 H 7.702643 25.579612 37.707285 0.095549 H 7.315784 23.577705 36.629808 0.139080 H 5.978356 22.278566 31.869478 0.097728 H 6.876422 22.107774 34.024432 0.132385 H 4.947653 18.484742 31.887142 0.099291 H 5.892695 18.154357 34.006769 0.136969 H 7.654286 14.352134 37.689621 0.098771 H 7.239794 16.345641 36.581233 0.134775 H 8.425241 16.258845 41.036866 0.088027 H 8.099174 18.305550 40.016795 0.128099 C 2.086276 19.137111 5.461131 0.096769 C 1.391311 18.476342 4.460490 -0.136935 C 0.165797 19.509494 6.643707 0.090376 C 13.205715 18.840325 5.690316 -0.135384 C 0.017961 18.327949 4.573096 0.057964 C 13.081368 17.613982 3.532712 0.377760 C 7.857387 16.026456 4.440619 0.095454 C 9.168563 16.440837 4.277673 -0.130360 C 7.686063 15.399285 2.230908 0.082307 C 8.984805 15.822065 1.982293 -0.145051 C 9.736417 16.328842 3.027976 0.057513 C 11.170559 16.687225 2.804532 0.373699 C 13.646458 15.186495 42.290095 0.080281 C 12.994324 15.519679 43.467372 -0.151341 C 1.845871 15.931260 43.135738 0.086037 C 1.261437 16.281244 0.177077 -0.148707 C 13.711395 16.096453 0.328984 0.061349 C 13.020575 16.530432 1.567199 0.368659 C 1.407891 18.325149 40.153246 0.090561 C 1.161959 19.559892 39.596844 -0.155195 C 0.910501 17.227600 38.189941 0.098736 C 0.668714 18.411945 37.541689 -0.146970 C 0.812404 19.613089 38.255297 0.055792 C 0.592724 20.903829 37.547871 0.372850 C 12.853397 20.553846 32.322548 0.098445 C 13.399145 20.649041 33.601832 -0.147380 C 12.260673 22.776942 32.327848 0.096153 C 12.807803 22.984133 33.600949 -0.155183 C 13.365985 21.880984 34.249643 0.049543 C 0.035923 21.981779 35.655221 0.381508 C 0.831747 26.828354 38.164329 0.099865 C 0.595487 25.646809 37.492231 -0.141155 C 1.290452 25.716806 40.116594 0.101162 C 1.091496 24.493263 39.516033 -0.149284 C 0.750231 24.440065 38.185967 0.049659 C 0.562327 23.135326 37.498855 0.383149 C 11.730124 22.860939 27.540581 0.096769 C 12.425089 23.521708 26.539940 -0.136935 C 13.650603 22.488556 28.723157 0.090376 C 0.610685 23.157725 27.769766 -0.135384 C -0.017961 23.670101 26.652546 0.057965 C 0.735032 24.384068 25.612162 0.377760 C 5.959013 25.971594 26.520069 0.095454 C 4.647837 25.557213 26.357123 -0.130360 C 6.130337 26.598765 24.310358 0.082307 C 4.831595 26.175985 24.061743 -0.145050 C 4.079983 25.669208 25.107426 0.057513 C 2.645841 25.310825 24.883982 0.373699 C 0.169942 26.811555 20.210645 0.080281 C 0.822076 26.478371 21.387922 -0.151340 C 11.970529 26.066790 21.056288 0.086037 C 12.554963 25.716806 22.256527 -0.148707 C 0.105005 25.901597 22.408434 0.061348 C 0.795825 25.467618 23.646649 0.368659 C 12.408509 23.672901 18.073796 0.090561 C 12.654441 22.438158 17.517394 -0.155195 C 12.905899 24.770450 16.110491 0.098735 C 13.147686 23.586105 15.462239 -0.146971 C 13.003996 22.384961 16.175847 0.055792 C 13.223676 21.094221 15.468421 0.372850 C 0.963003 21.444204 10.243098 0.098444 C 0.417255 21.349009 11.522382 -0.147381 C 1.555727 19.221108 10.248398 0.096153 C 1.008597 19.013917 11.521499 -0.155184 C 0.450415 20.117066 12.170193 0.049543 C -0.035923 20.016271 13.575771 0.381508 C 12.984653 15.169696 16.084879 0.099865 C 13.220913 16.351241 15.412781 -0.141155 C 12.525948 16.281244 18.037144 0.101162 C 12.724904 17.504787 17.436583 -0.149284 C 13.066169 17.557985 16.106517 0.049659 C 13.254073 18.862724 15.419405 0.383149 C 8.994476 8.861589 16.618319 0.096769 C 8.299511 9.522358 17.618960 -0.136935 C 7.073997 8.489206 15.435743 0.090376 C 6.297515 9.158375 16.389134 -0.135384 C 6.926161 9.670751 17.506354 0.057965 C 6.173168 10.384718 18.546738 0.377760 C 0.949187 11.972244 17.638831 0.095454 C 2.260363 11.557863 17.801777 -0.130360 C 0.777863 12.599415 19.848542 0.082307 C 2.076605 12.176635 20.097157 -0.145050 C 2.828217 11.669858 19.051474 0.057513 C 4.262359 11.311475 19.274918 0.373699 C 6.738258 12.812205 23.948255 0.080281 C 6.086124 12.479021 22.770978 -0.151340 C 8.754071 12.067440 23.102612 0.086037 C 8.169637 11.717456 21.902373 -0.148707 C 6.803195 11.902247 21.750466 0.061349 C 6.112375 11.468268 20.512251 0.368659 C 8.316091 9.673551 26.085104 0.090561 C 8.070159 8.438808 26.641506 -0.155195 C 7.818701 10.771100 28.048409 0.098735 C 7.576914 9.586755 28.696661 -0.146971 C 7.720604 8.385611 27.983053 0.055792 C 7.500924 7.094871 28.690479 0.372850 C 5.945197 7.444854 33.915802 0.098444 C 6.490945 7.349659 32.636518 -0.147381 C 5.352473 5.221758 33.910502 0.096153 C 5.899603 5.014567 32.637401 -0.155184 C 6.457785 6.117716 31.988707 0.049543 C 6.944123 6.016921 30.583129 0.381508 C 7.739947 1.170346 28.074021 0.099865 C 7.503687 2.351891 28.746119 -0.141155 C 8.198652 2.281894 26.121756 0.101162 C 7.999696 3.505437 26.722317 -0.149284 C 7.658431 3.558635 28.052383 0.049659 C 7.470527 4.863374 28.739495 0.383149 C 4.821924 5.137761 38.697769 0.096769 C 5.516889 4.476992 39.698410 -0.136935 C 6.742403 5.510144 37.515193 0.090376 C 7.518885 4.840975 38.468584 -0.135384 C 6.890239 4.328599 39.585804 0.057964 C 7.643232 3.614632 40.626188 0.377760 C 12.867213 2.027106 39.718281 0.095454 C 11.556037 2.441487 39.881227 -0.130360 C 13.038537 1.399935 41.927992 0.082307 C 11.739795 1.822715 42.176607 -0.145051 C 10.988183 2.329492 41.130924 0.057513 C 9.554041 2.687875 41.354368 0.373699 C 7.078142 1.187145 1.868805 0.080281 C 7.730276 1.520329 0.691528 -0.151341 C 5.062329 1.931910 1.023162 0.086037 C 5.646763 2.281894 43.981823 -0.148707 C 7.013205 2.097103 43.829916 0.061349 C 7.704025 2.531082 42.591701 0.368659 C 5.500309 4.325799 4.005654 0.090561 C 5.746241 5.560542 4.562056 -0.155195 C 5.997699 3.228250 5.968959 0.098736 C 6.239486 4.412595 6.617211 -0.146970 C 6.095796 5.613739 5.903603 0.055792 C 6.315476 6.904479 6.611029 0.372850 C 7.871203 6.554496 11.836352 0.098445 C 7.325455 6.649691 10.557068 -0.147380 C 8.463927 8.777592 11.831052 0.096153 C 7.916797 8.984783 10.557951 -0.155183 C 7.358615 7.881634 9.909257 0.049542 C 6.872277 7.982429 8.503679 0.381508 C 6.076453 12.829004 5.994571 0.099865 C 6.312713 11.647459 6.666669 -0.141155 C 5.617748 11.717456 4.042306 0.101162 C 5.816704 10.493913 4.642867 -0.149284 C 6.157969 10.440715 5.972933 0.049659 C 6.345873 9.135976 6.660045 0.383149 C 11.730124 8.861589 38.697769 0.096769 C 12.425089 9.522358 39.698410 -0.136935 C 13.650603 8.489206 37.515193 0.090376 C 0.610685 9.158375 38.468584 -0.135384 C -0.017961 9.670751 39.585804 0.057964 C 0.735032 10.384718 40.626188 0.377760 C 5.959013 11.972244 39.718281 0.095454 C 4.647837 11.557863 39.881227 -0.130360 C 6.130337 12.599415 41.927992 0.082307 C 4.831595 12.176635 42.176607 -0.145051 C 4.079983 11.669858 41.130924 0.057513 C 2.645841 11.311475 41.354368 0.373699 C 0.169942 12.812205 1.868805 0.080281 C 0.822076 12.479021 0.691528 -0.151341 C 11.970529 12.067440 1.023162 0.086037 C 12.554963 11.717456 43.981823 -0.148707 C 0.105005 11.902247 43.829916 0.061349 C 0.795825 11.468268 42.591701 0.368659 C 12.408509 9.673551 4.005654 0.090561 C 12.654441 8.438808 4.562056 -0.155195 C 12.905899 10.771100 5.968959 0.098736 C 13.147686 9.586755 6.617211 -0.146970 C 13.003996 8.385611 5.903603 0.055792 C 13.223676 7.094871 6.611029 0.372850 C 0.963003 7.444854 11.836352 0.098445 C 0.417255 7.349659 10.557068 -0.147380 C 1.555727 5.221758 11.831052 0.096153 C 1.008597 5.014567 10.557951 -0.155183 C 0.450415 6.117716 9.909257 0.049542 C -0.035923 6.016921 8.503679 0.381508 C 12.984653 1.170346 5.994571 0.099865 C 13.220913 2.351891 6.666669 -0.141155 C 12.525948 2.281894 4.042306 0.101162 C 12.724904 3.505437 4.642867 -0.149284 C 13.066169 3.558635 5.972933 0.049659 C 13.254073 4.863374 6.660045 0.383149 C 2.086276 5.137761 16.618319 0.096769 C 1.391311 4.476992 17.618960 -0.136935 C 0.165797 5.510144 15.435743 0.090376 C 13.205715 4.840975 16.389134 -0.135384 C 0.017961 4.328599 17.506354 0.057965 C 13.081368 3.614632 18.546738 0.377760 C 7.857387 2.027106 17.638831 0.095454 C 9.168563 2.441487 17.801777 -0.130360 C 7.686063 1.399935 19.848542 0.082307 C 8.984805 1.822715 20.097157 -0.145050 C 9.736417 2.329492 19.051474 0.057513 C 11.170559 2.687875 19.274918 0.373699 C 13.646458 1.187145 23.948255 0.080281 C 12.994324 1.520329 22.770978 -0.151340 C 1.845871 1.931910 23.102612 0.086037 C 1.261437 2.281894 21.902373 -0.148707 C 13.711395 2.097103 21.750466 0.061349 C 13.020575 2.531082 20.512251 0.368659 C 1.407891 4.325799 26.085104 0.090561 C 1.161959 5.560542 26.641506 -0.155195 C 0.910501 3.228250 28.048409 0.098735 C 0.668714 4.412595 28.696661 -0.146971 C 0.812404 5.613739 27.983053 0.055792 C 0.592724 6.904479 28.690479 0.372850 C 12.853397 6.554496 33.915802 0.098444 C 13.399145 6.649691 32.636518 -0.147381 C 12.260673 8.777592 33.910502 0.096153 C 12.807803 8.984783 32.637401 -0.155184 C 13.365985 7.881634 31.988707 0.049543 C 0.035923 7.982429 30.583129 0.381508 C 0.831747 12.829004 28.074021 0.099865 C 0.595487 11.647459 28.746119 -0.141155 C 1.290452 11.717456 26.121756 0.101162 C 1.091496 10.493913 26.722317 -0.149284 C 0.750231 10.440715 28.052383 0.049659 C 0.562327 9.135976 28.739495 0.383149 C 4.821924 19.137111 27.540581 0.096769 C 5.516889 18.476342 26.539940 -0.136935 C 6.742403 19.509494 28.723157 0.090376 C 7.518885 18.840325 27.769766 -0.135384 C 6.890239 18.327949 26.652546 0.057965 C 7.643232 17.613982 25.612162 0.377760 C 12.867213 16.026456 26.520069 0.095454 C 11.556037 16.440837 26.357123 -0.130360 C 13.038537 15.399285 24.310358 0.082307 C 11.739795 15.822065 24.061743 -0.145050 C 10.988183 16.328842 25.107426 0.057513 C 9.554041 16.687225 24.883982 0.373699 C 7.078142 15.186495 20.210645 0.080281 C 7.730276 15.519679 21.387922 -0.151340 C 5.062329 15.931260 21.056288 0.086037 C 5.646763 16.281244 22.256527 -0.148707 C 7.013205 16.096453 22.408434 0.061348 C 7.704025 16.530432 23.646649 0.368659 C 5.500309 18.325149 18.073796 0.090561 C 5.746241 19.559892 17.517394 -0.155195 C 5.997699 17.227600 16.110491 0.098735 C 6.239486 18.411945 15.462239 -0.146971 C 6.095796 19.613089 16.175847 0.055792 C 6.315476 20.903829 15.468421 0.372850 C 7.871203 20.553846 10.243098 0.098444 C 7.325455 20.649041 11.522382 -0.147381 C 8.463927 22.776942 10.248398 0.096153 C 7.916797 22.984133 11.521499 -0.155184 C 7.358615 21.880984 12.170193 0.049543 C 6.872277 21.981779 13.575771 0.381508 C 6.076453 26.828354 16.084879 0.099865 C 6.312713 25.646809 15.412781 -0.141155 C 5.617748 25.716806 18.037144 0.101162 C 5.816704 24.493263 17.436583 -0.149284 C 6.157969 24.440065 16.106517 0.049659 C 6.345873 23.135326 15.419405 0.383149 C 8.994476 22.860939 5.461131 0.096769 C 8.299511 23.521708 4.460490 -0.136935 C 7.073997 22.488556 6.643707 0.090376 C 6.297515 23.157725 5.690316 -0.135384 C 6.926161 23.670101 4.573096 0.057964 C 6.173168 24.384068 3.532712 0.377760 C 0.949187 25.971594 4.440619 0.095454 C 2.260363 25.557213 4.277673 -0.130360 C 0.777863 26.598765 2.230908 0.082307 C 2.076605 26.175985 1.982293 -0.145051 C 2.828217 25.669208 3.027976 0.057513 C 4.262359 25.310825 2.804532 0.373699 C 6.738258 26.811555 42.290095 0.080281 C 6.086124 26.478371 43.467372 -0.151340 C 8.754071 26.066790 43.135738 0.086037 C 8.169637 25.716806 0.177077 -0.148707 C 6.803195 25.901597 0.328984 0.061349 C 6.112375 25.467618 1.567199 0.368659 C 8.316091 23.672901 40.153246 0.090561 C 8.070159 22.438158 39.596844 -0.155195 C 7.818701 24.770450 38.189941 0.098736 C 7.576914 23.586105 37.541689 -0.146970 C 7.720604 22.384961 38.255297 0.055792 C 7.500924 21.094221 37.547871 0.372850 C 5.945197 21.444204 32.322548 0.098445 C 6.490945 21.349009 33.601832 -0.147380 C 5.352473 19.221108 32.327848 0.096153 C 5.899603 19.013917 33.600949 -0.155183 C 6.457785 20.117066 34.249643 0.049543 C 6.944123 20.016271 35.655221 0.381508 C 7.739947 15.169696 38.164329 0.099865 C 7.503687 16.351241 37.492231 -0.141155 C 8.198652 16.281244 40.116594 0.101162 C 7.999696 17.504787 39.516033 -0.149284 C 7.658431 17.557985 38.185967 0.049659 C 7.470527 18.862724 37.498855 0.383149 I 4.462974 15.507640 40.372716 -0.479349 I 0.752994 13.542971 38.873080 -0.431209 I 2.576068 23.165004 7.329494 -0.459711 I 4.850800 19.499975 8.157474 -0.460495 I 4.125163 16.059494 5.602440 -0.453422 I 4.211653 14.229499 1.533197 -0.446280 I 9.353426 26.490410 18.293266 -0.479348 I 13.063406 0.456379 16.793630 -0.431207 I 11.240332 18.833046 29.408944 -0.459711 I 8.965600 22.498075 30.236924 -0.460495 I 9.691237 25.938556 27.681890 -0.453422 I 9.604747 27.768551 23.612647 -0.446286 I 11.371174 12.491060 25.865634 -0.479348 I 7.661194 14.455729 27.365270 -0.431208 I 9.484268 4.833696 14.749956 -0.459711 I 11.759000 8.498725 13.921976 -0.460495 I 11.033363 11.939206 16.477010 -0.453422 I 11.119853 13.769201 20.546253 -0.446286 I 2.445226 1.508290 3.786184 -0.479349 I 6.155206 27.542321 5.285820 -0.431209 I 4.332132 9.165654 36.829406 -0.459712 I 2.057400 5.500625 36.001426 -0.460495 I 2.783037 2.060144 38.556460 -0.453422 I 2.696547 0.230149 42.625703 -0.446282 I 9.353426 12.491060 3.786184 -0.479349 I 13.063406 14.455729 5.285820 -0.431209 I 11.240332 4.833696 36.829406 -0.459712 I 8.965600 8.498725 36.001426 -0.460495 I 9.691237 11.939206 38.556460 -0.453422 I 9.604747 13.769201 42.625703 -0.446281 I 4.462974 1.508290 25.865634 -0.479348 I 0.752994 27.542321 27.365270 -0.431207 I 2.576068 9.165654 14.749956 -0.459711 I 4.850800 5.500625 13.921976 -0.460495 I 4.125163 2.060144 16.477010 -0.453422 I 4.211653 0.230149 20.546253 -0.446286 I 2.445226 15.507640 18.293266 -0.479348 I 6.155206 13.542971 16.793630 -0.431207 I 4.332132 23.165004 29.408944 -0.459711 I 2.057400 19.499975 30.236924 -0.460495 I 2.783037 16.059494 27.681890 -0.453422 I 2.696547 14.229499 23.612647 -0.446286 I 11.371174 26.490410 40.372716 -0.479349 I 7.661194 0.456379 38.873080 -0.431209 I 9.484268 18.833046 7.329494 -0.459711 I 11.759000 22.498075 8.157474 -0.460495 I 11.033363 25.938556 5.602440 -0.453422 I 11.119853 27.768551 1.533197 -0.446281 N 1.494934 19.657887 6.529335 -0.165287 N 7.125117 15.513800 3.453226 -0.172151 N 1.146761 15.437083 42.105953 -0.172293 N 11.763283 17.420791 3.750415 -0.365405 N 11.730124 16.228047 1.702767 -0.380013 N 13.751463 17.207441 2.464067 -0.385809 N 1.308413 17.158443 39.475407 -0.167223 N 12.281398 21.600997 31.709623 -0.158224 N 1.177157 26.872312 39.452444 -0.152785 N 0.229352 20.808634 36.269029 -0.391710 N 0.185140 23.173124 36.205882 -0.384269 N 0.777863 22.037497 38.206280 -0.393638 N 12.321466 22.340163 28.608785 -0.165287 N 6.691283 26.484250 25.532676 -0.172151 N 12.669639 26.560967 20.026503 -0.172293 N 2.053117 24.577259 25.829865 -0.365405 N 2.086276 25.770003 23.782217 -0.380013 N 0.064937 24.790609 24.543517 -0.385809 N 12.507987 24.839607 17.395957 -0.167223 N 1.535002 20.397053 9.630173 -0.158224 N 12.639243 15.125738 17.372994 -0.152785 N 13.587048 21.189416 14.189579 -0.391710 N 13.631260 18.824926 14.126432 -0.384269 N 13.038537 19.960553 16.126830 -0.393638 N 8.403134 8.340813 15.550115 -0.165287 N 0.216917 12.484900 18.626224 -0.172151 N 8.054961 12.561617 24.132397 -0.172293 N 4.855083 10.577909 18.329035 -0.365405 N 4.821924 11.770653 20.376683 -0.380013 N 6.843263 10.791259 19.615383 -0.385809 N 8.216613 10.840257 26.762943 -0.167223 N 5.373198 6.397703 34.528727 -0.158224 N 8.085357 1.126388 26.785906 -0.152785 N 7.137552 7.190066 29.969321 -0.391710 N 7.093340 4.825576 30.032468 -0.384269 N 7.686063 5.961203 28.032070 -0.393638 N 5.413266 5.658537 37.629565 -0.165287 N 13.599483 1.514450 40.705674 -0.172151 N 5.761439 1.437733 2.052947 -0.172293 N 8.961317 3.421441 40.408485 -0.365405 N 8.994476 2.228697 42.456133 -0.380013 N 6.973137 3.208091 41.694833 -0.385809 N 5.599787 3.159093 4.683493 -0.167223 N 8.443202 7.601647 12.449277 -0.158224 N 5.731043 12.872962 4.706456 -0.152785 N 6.678848 6.809284 7.889871 -0.391710 N 6.723060 9.173774 7.953018 -0.384269 N 6.130337 8.038147 5.952620 -0.393638 N 12.321466 8.340813 37.629565 -0.165287 N 6.691283 12.484900 40.705674 -0.172151 N 12.669639 12.561617 2.052947 -0.172293 N 2.053117 10.577909 40.408485 -0.365405 N 2.086276 11.770653 42.456133 -0.380013 N 0.064937 10.791259 41.694833 -0.385809 N 12.507987 10.840257 4.683493 -0.167223 N 1.535002 6.397703 12.449277 -0.158224 N 12.639243 1.126388 4.706456 -0.152785 N 13.587048 7.190066 7.889871 -0.391710 N 13.631260 4.825576 7.953018 -0.384269 N 13.038537 5.961203 5.952620 -0.393638 N 1.494934 5.658537 15.550115 -0.165287 N 7.125117 1.514450 18.626224 -0.172151 N 1.146761 1.437733 24.132397 -0.172293 N 11.763283 3.421441 18.329035 -0.365405 N 11.730124 2.228697 20.376683 -0.380013 N 13.751463 3.208091 19.615383 -0.385809 N 1.308413 3.159093 26.762943 -0.167223 N 12.281398 7.601647 34.528727 -0.158224 N 1.177157 12.872962 26.785906 -0.152785 N 0.229352 6.809284 29.969321 -0.391710 N 0.185140 9.173774 30.032468 -0.384269 N 0.777863 8.038147 28.032070 -0.393638 N 5.413266 19.657887 28.608785 -0.165287 N 13.599483 15.513800 25.532676 -0.172151 N 5.761439 15.437083 20.026503 -0.172293 N 8.961317 17.420791 25.829865 -0.365405 N 8.994476 16.228047 23.782217 -0.380013 N 6.973137 17.207441 24.543517 -0.385809 N 5.599787 17.158443 17.395957 -0.167223 N 8.443202 21.600997 9.630173 -0.158224 N 5.731043 26.872312 17.372994 -0.152785 N 6.678848 20.808634 14.189579 -0.391710 N 6.723060 23.173124 14.126432 -0.384269 N 6.130337 22.037497 16.126830 -0.393638 N 8.403134 22.340163 6.529335 -0.165287 N 0.216917 26.484250 3.453226 -0.172151 N 8.054961 26.560967 42.105953 -0.172293 N 4.855083 24.577259 3.750415 -0.365405 N 4.821924 25.770003 1.702767 -0.380013 N 6.843263 24.790609 2.464067 -0.385809 N 8.216613 24.839607 39.475407 -0.167223 N 5.373198 20.397053 31.709623 -0.158224 N 8.085357 15.125738 39.452444 -0.152785 N 7.137552 21.189416 36.269029 -0.391710 N 7.093340 18.824926 36.205882 -0.384269 N 7.686063 19.960553 38.206280 -0.393638 The following XYZ coordinates are in angstroms. Other properties are in atomic units. The sperically averaged electron density of each atom fit to a function of the form exp(a - br) eigen_1, eigen_2 and eigen_3 are the three eigenvalues of traceless quadrupole moment tensor atom number atomic symbol X Y Z net charge C6 coefficient C8 coefficient C10 coefficient fluctuating dipole atomic polarizability isotropic forcefield polarizability a b squared Pearson coefficient wp_QDO m_QDO q_QDO dipole_x dipole_y dipole_z dipole Qxy Qxz Qyz Q(x^2-y^2) Q(3z^2 - R^2) eigen_1 eigen_2 eigen_3 static polarizability alpha(xx) alpha(xy) alpha(xz) alpha(yy) alpha(yz) alpha(zz) atomic spin moment 1 Zn 1.918822 15.341608 40.213302 0.446295 134.282592 0.33255451E+04 0.12290848E+06 21.408652 18.807316 0.320121 1.851320 0.998648 60.310894 180.890429 0.415494 0.398861 -1.137993 0.012642 -0.010041 0.000200 0.016146 -0.012934 0.014248 -0.011638 -0.000565 0.024592 -0.017363 -0.009487 0.026850 24.602791 21.660503 -2.322250 -2.581204 27.613984 -5.475018 24.533885 -0.000000 2 Zn 2.607569 20.677320 7.902235 0.461692 138.875426 0.32419488E+04 0.11900411E+06 21.878567 18.575470 0.293263 1.849704 0.998341 59.572410 177.800623 0.418067 0.399121 -1.138329 0.001257 0.006716 -0.011858 0.013686 -0.026346 -0.036488 0.003622 -0.005849 0.005672 -0.044511 -0.001491 0.046002 26.285176 25.539648 3.615291 -0.331373 21.560934 2.055689 31.754946 -0.000000 3 Zn 5.270818 14.685598 3.823719 0.458277 141.165724 0.32492321E+04 0.11940702E+06 22.208251 18.652212 0.302633 1.850148 0.998311 59.854896 179.081222 0.415093 0.401524 -1.135969 0.000772 -0.002139 -0.018028 0.018170 -0.006462 0.022232 0.015636 -0.001152 0.080093 -0.032262 -0.006995 0.039257 26.789279 33.002605 -0.760300 0.130119 26.666153 -3.229479 20.699079 0.000001 4 Zn 11.897578 26.656442 18.133852 0.446295 134.282655 0.33255466E+04 0.12290855E+06 21.408660 18.807320 0.320121 1.851320 0.998648 60.310908 180.890485 0.415494 0.398861 -1.137993 -0.012642 0.010041 0.000200 0.016145 -0.012934 -0.014248 0.011638 -0.000565 0.024591 -0.017362 -0.009488 0.026850 24.602801 21.660511 -2.322252 2.581204 27.614004 5.475018 24.533888 -0.000000 5 Zn 11.208831 21.320730 29.981685 0.461692 138.875413 0.32419485E+04 0.11900410E+06 21.878566 18.575469 0.293263 1.849704 0.998341 59.572406 177.800609 0.418067 0.399121 -1.138329 -0.001257 -0.006716 -0.011858 0.013686 -0.026346 0.036488 -0.003622 -0.005848 0.005673 -0.044511 -0.001491 0.046003 26.285174 25.539648 3.615291 0.331373 21.560931 -2.055688 31.754943 0.000000 6 Zn 8.545582 27.312452 25.903169 0.458278 141.165669 0.32492304E+04 0.11940695E+06 22.208245 18.652207 0.302633 1.850148 0.998311 59.854881 179.081165 0.415093 0.401524 -1.135969 -0.000772 0.002139 -0.018027 0.018170 -0.006462 -0.022232 -0.015636 -0.001153 0.080092 -0.032262 -0.006994 0.039256 26.789273 33.002595 -0.760300 -0.130119 26.666149 3.229477 20.699073 0.000001 7 Zn 8.827022 12.657092 26.025048 0.446295 134.282653 0.33255466E+04 0.12290855E+06 21.408659 18.807320 0.320121 1.851320 0.998648 60.310908 180.890484 0.415494 0.398861 -1.137993 0.012642 0.010041 -0.000200 0.016145 0.012934 -0.014248 -0.011638 -0.000565 0.024591 -0.017362 -0.009488 0.026850 24.602800 21.660510 2.322252 2.581204 27.614003 -5.475017 24.533887 -0.000000 8 Zn 9.515769 7.321380 14.177215 0.461692 138.875406 0.32419483E+04 0.11900409E+06 21.878565 18.575469 0.293263 1.849704 0.998341 59.572404 177.800602 0.418067 0.399121 -1.138329 0.001257 -0.006716 0.011858 0.013686 0.026346 0.036488 0.003622 -0.005848 0.005673 -0.044511 -0.001491 0.046003 26.285173 25.539647 -3.615291 0.331372 21.560931 2.055688 31.754942 -0.000000 9 Zn 12.179018 13.313102 18.255731 0.458278 141.165673 0.32492305E+04 0.11940695E+06 22.208246 18.652208 0.302633 1.850148 0.998311 59.854882 179.081169 0.415093 0.401524 -1.135969 0.000772 0.002139 0.018027 0.018170 0.006462 -0.022232 0.015636 -0.001153 0.080092 -0.032262 -0.006994 0.039256 26.789273 33.002596 0.760300 -0.130119 26.666150 -3.229477 20.699074 0.000000 10 Zn 4.989378 1.342258 3.945598 0.446295 134.282588 0.33255449E+04 0.12290847E+06 21.408652 18.807316 0.320121 1.851320 0.998648 60.310892 180.890423 0.415494 0.398861 -1.137993 -0.012642 -0.010041 -0.000200 0.016146 0.012934 0.014248 0.011638 -0.000565 0.024592 -0.017363 -0.009487 0.026850 24.602791 21.660503 2.322250 -2.581203 27.613986 5.475018 24.533884 -0.000000 11 Zn 4.300631 6.677970 36.256665 0.461692 138.875425 0.32419487E+04 0.11900411E+06 21.878566 18.575469 0.293263 1.849704 0.998341 59.572410 177.800621 0.418067 0.399121 -1.138329 -0.001257 0.006716 0.011858 0.013686 0.026346 -0.036488 -0.003622 -0.005848 0.005672 -0.044511 -0.001491 0.046002 26.285175 25.539648 -3.615291 -0.331372 21.560934 -2.055689 31.754944 -0.000001 12 Zn 1.637382 0.686248 40.335181 0.458278 141.165714 0.32492317E+04 0.11940701E+06 22.208250 18.652212 0.302633 1.850148 0.998311 59.854893 179.081212 0.415093 0.401524 -1.135969 -0.000772 -0.002139 0.018028 0.018170 0.006462 0.022232 -0.015636 -0.001152 0.080093 -0.032262 -0.006995 0.039256 26.789278 33.002603 0.760300 0.130119 26.666153 3.229479 20.699079 0.000001 13 Zn 11.897578 12.657092 3.945598 0.446295 134.282588 0.33255450E+04 0.12290848E+06 21.408652 18.807316 0.320121 1.851320 0.998648 60.310893 180.890428 0.415494 0.398861 -1.137993 -0.012642 0.010041 -0.000200 0.016146 -0.012934 0.014248 -0.011638 -0.000565 0.024592 -0.017363 -0.009487 0.026850 24.602791 21.660503 -2.322250 -2.581204 27.613985 -5.475017 24.533884 -0.000001 14 Zn 11.208831 7.321380 36.256665 0.461692 138.875419 0.32419485E+04 0.11900410E+06 21.878566 18.575469 0.293263 1.849704 0.998341 59.572408 177.800615 0.418067 0.399121 -1.138329 -0.001257 -0.006716 0.011858 0.013686 -0.026346 -0.036488 0.003622 -0.005848 0.005672 -0.044511 -0.001491 0.046002 26.285175 25.539647 3.615291 -0.331372 21.560933 2.055689 31.754944 -0.000001 15 Zn 8.545582 13.313102 40.335181 0.458278 141.165725 0.32492321E+04 0.11940702E+06 22.208251 18.652212 0.302633 1.850148 0.998311 59.854896 179.081223 0.415093 0.401524 -1.135969 -0.000772 0.002139 0.018028 0.018170 -0.006462 0.022232 0.015636 -0.001152 0.080093 -0.032262 -0.006995 0.039256 26.789280 33.002605 -0.760300 0.130119 26.666154 -3.229479 20.699080 0.000001 16 Zn 1.918822 1.342258 26.025048 0.446295 134.282653 0.33255466E+04 0.12290855E+06 21.408659 18.807320 0.320121 1.851320 0.998648 60.310908 180.890486 0.415494 0.398861 -1.137993 0.012642 -0.010041 -0.000200 0.016145 -0.012934 -0.014248 0.011638 -0.000565 0.024591 -0.017362 -0.009488 0.026850 24.602801 21.660511 -2.322252 2.581204 27.614004 5.475018 24.533888 -0.000000 17 Zn 2.607569 6.677970 14.177215 0.461692 138.875405 0.32419482E+04 0.11900409E+06 21.878565 18.575469 0.293263 1.849704 0.998341 59.572404 177.800600 0.418067 0.399121 -1.138329 0.001257 0.006716 0.011858 0.013686 -0.026346 0.036488 -0.003622 -0.005848 0.005673 -0.044511 -0.001491 0.046002 26.285173 25.539646 3.615290 0.331373 21.560930 -2.055688 31.754942 -0.000000 18 Zn 5.270818 0.686248 18.255731 0.458278 141.165674 0.32492305E+04 0.11940695E+06 22.208246 18.652208 0.302633 1.850148 0.998311 59.854882 179.081170 0.415093 0.401524 -1.135969 0.000772 -0.002139 0.018027 0.018170 -0.006462 -0.022232 -0.015636 -0.001153 0.080092 -0.032262 -0.006994 0.039256 26.789273 33.002596 -0.760300 -0.130119 26.666150 3.229477 20.699074 0.000000 19 Zn 4.989378 15.341608 18.133852 0.446295 134.282655 0.33255466E+04 0.12290855E+06 21.408659 18.807320 0.320121 1.851320 0.998648 60.310908 180.890484 0.415494 0.398861 -1.137993 -0.012642 -0.010041 0.000200 0.016145 0.012934 -0.014248 -0.011638 -0.000565 0.024591 -0.017362 -0.009488 0.026850 24.602801 21.660511 2.322252 2.581204 27.614004 -5.475018 24.533888 -0.000000 20 Zn 4.300631 20.677320 29.981685 0.461692 138.875413 0.32419484E+04 0.11900410E+06 21.878566 18.575469 0.293263 1.849704 0.998341 59.572406 177.800608 0.418067 0.399121 -1.138329 -0.001257 0.006716 -0.011858 0.013686 0.026346 0.036488 0.003622 -0.005848 0.005673 -0.044511 -0.001491 0.046003 26.285174 25.539647 -3.615291 0.331373 21.560931 2.055688 31.754943 0.000000 21 Zn 1.637382 14.685598 25.903169 0.458278 141.165669 0.32492304E+04 0.11940695E+06 22.208245 18.652208 0.302633 1.850148 0.998311 59.854881 179.081166 0.415093 0.401524 -1.135969 -0.000772 -0.002139 -0.018027 0.018170 0.006462 -0.022232 0.015636 -0.001153 0.080092 -0.032262 -0.006994 0.039256 26.789273 33.002596 0.760300 -0.130119 26.666150 -3.229477 20.699073 0.000001 22 Zn 8.827022 26.656442 40.213302 0.446295 134.282594 0.33255451E+04 0.12290848E+06 21.408653 18.807316 0.320121 1.851320 0.998648 60.310894 180.890429 0.415494 0.398861 -1.137993 0.012642 0.010041 0.000200 0.016146 0.012934 0.014248 0.011638 -0.000565 0.024592 -0.017363 -0.009487 0.026850 24.602791 21.660503 2.322250 -2.581203 27.613985 5.475018 24.533886 -0.000000 23 Zn 9.515769 21.320730 7.902235 0.461692 138.875426 0.32419488E+04 0.11900411E+06 21.878567 18.575470 0.293263 1.849704 0.998341 59.572410 177.800624 0.418067 0.399121 -1.138329 0.001257 -0.006716 -0.011858 0.013686 0.026346 -0.036488 -0.003622 -0.005849 0.005672 -0.044511 -0.001491 0.046002 26.285176 25.539648 -3.615291 -0.331373 21.560934 -2.055689 31.754945 -0.000000 24 Zn 12.179018 27.312452 3.823719 0.458278 141.165716 0.32492318E+04 0.11940701E+06 22.208250 18.652212 0.302633 1.850148 0.998311 59.854894 179.081215 0.415093 0.401524 -1.135969 0.000772 0.002139 -0.018027 0.018170 0.006462 0.022232 -0.015636 -0.001152 0.080093 -0.032262 -0.006995 0.039256 26.789278 33.002603 0.760300 0.130119 26.666153 3.229478 20.699079 0.000001 25 H 3.028555 19.221108 5.378554 0.094503 1.675269 0.12708588E+02 0.14006725E+03 2.345607 2.095424 -1.294882 2.255897 0.993327 3.953952 11.728361 0.428933 1.295620 -0.706747 0.048687 0.000139 -0.009500 0.049605 0.004631 -0.010994 0.004090 0.018365 0.013578 -0.015258 -0.001543 0.016801 2.511165 3.692402 0.268757 -0.000276 1.918085 0.129031 1.923008 0.000002 26 H 1.852779 18.129158 3.704932 0.126657 1.395309 0.10632522E+02 0.11176812E+03 2.045040 1.895095 -1.346803 2.242496 0.994501 3.698279 10.617734 0.460010 1.266651 -0.712708 0.024247 -0.013995 -0.029323 0.040541 0.002233 -0.016305 0.001354 0.017030 0.003932 -0.013465 -0.007776 0.021241 2.123006 2.030332 -0.125764 -0.289541 1.860850 0.516479 2.477836 0.000002 27 H 13.549743 19.876277 7.405448 0.087540 1.417674 0.10412007E+02 0.11042504E+03 2.162476 1.938161 -1.454709 2.173331 0.991554 4.156643 12.552032 0.426871 1.352934 -0.691241 -0.025389 0.016951 0.034576 0.046125 0.004658 -0.004610 0.007891 0.015550 0.012473 -0.015222 0.005406 0.009816 2.344240 2.036711 -0.249369 -0.415494 1.963274 0.708841 3.032734 -0.000000 28 H 12.268963 18.742330 5.806895 0.125764 1.233100 0.92696917E+01 0.96275159E+02 2.018518 1.866883 -1.641967 2.096293 0.991349 4.196758 12.879055 0.418270 1.409938 -0.678603 -0.033813 -0.003925 0.005081 0.034417 -0.000999 -0.005049 -0.000393 0.007650 -0.005672 -0.004941 -0.002594 0.007535 2.098685 2.812794 0.124568 -0.068434 1.687888 0.200227 1.795372 0.000000 29 H 7.460856 16.110452 5.299068 0.093619 1.410833 0.10557922E+02 0.11175143E+03 2.127160 1.934712 -1.256617 2.274882 0.993727 3.921692 11.621862 0.435257 1.329491 -0.698067 -0.012203 0.007448 0.045182 0.047390 0.005653 0.003825 0.003091 0.006709 0.045766 -0.014223 -0.002386 0.016609 2.236055 2.224156 0.025014 -0.675037 1.778472 0.132974 2.705537 0.000000 30 H 9.663190 16.793620 5.007619 0.132295 1.160631 0.86063106E+01 0.87661366E+02 1.944999 1.805650 -1.529838 2.162745 0.991474 3.963818 12.010538 0.423286 1.420631 -0.677940 0.018562 0.012222 0.032986 0.039775 0.001753 0.003208 0.003966 0.009372 0.047961 -0.013394 -0.003704 0.017098 2.013443 2.079739 0.302868 0.313677 1.793319 0.399633 2.167272 0.000000 31 H 7.180383 15.015703 1.523482 0.087119 1.524554 0.11445836E+02 0.12411264E+03 2.256875 2.024145 -1.481888 2.158347 0.991138 4.226372 12.842713 0.420795 1.342354 -0.693625 -0.016355 -0.018194 -0.037456 0.044738 0.005102 -0.003656 0.003590 0.004800 0.039854 -0.013224 -0.001085 0.014310 2.401551 2.656767 0.469051 0.703928 1.948945 0.412572 2.598942 0.000001 32 H 9.350940 15.766068 1.108388 0.119769 1.380757 0.10561553E+02 0.11160237E+03 2.061621 1.908800 -1.542320 2.140770 0.992200 3.981505 11.721461 0.448060 1.293672 -0.704091 0.011592 -0.001978 -0.034123 0.036092 0.003712 -0.001000 -0.000589 -0.007604 0.024194 -0.009374 0.001159 0.008216 2.131114 2.159008 0.044233 -0.415127 1.599075 0.066562 2.635259 0.000001 33 H 13.154594 14.772114 41.593268 0.093127 1.440355 0.11361812E+02 0.12290763E+03 2.168173 2.015585 -1.495672 2.156987 0.991361 4.171947 12.639621 0.422269 1.340868 -0.694197 -0.029117 -0.021830 -0.028133 0.045998 0.005206 0.002573 0.002355 0.011283 -0.005969 -0.007042 -0.002551 0.009593 2.225831 2.076837 0.267305 0.429466 1.990874 0.426746 2.609781 0.000000 34 H 12.064480 15.351687 43.567171 0.123668 1.283255 0.98619201E+01 0.10320854E+03 2.007430 1.875665 -1.646937 2.089361 0.991536 4.146473 12.448986 0.437493 1.337767 -0.693010 -0.033164 -0.007645 0.003495 0.034213 0.005066 0.001471 -0.000089 0.007514 -0.020499 -0.007061 -0.002760 0.009821 2.079137 2.760926 0.165814 -0.184334 1.644752 0.044594 1.831732 0.000000 35 H 2.784005 16.048855 43.037264 0.089893 1.728999 0.13567707E+02 0.15281178E+03 2.425858 2.186241 -1.511320 2.146023 0.991617 4.234192 12.918842 0.411656 1.321055 -0.699591 0.045181 0.003795 0.005438 0.045665 0.005006 0.006416 0.011025 0.006072 -0.000014 -0.012663 -0.002427 0.015091 2.573298 3.730364 0.114131 -0.382281 1.869825 -0.065379 2.119703 0.000001 36 H 1.785079 16.636828 0.883178 0.134387 1.358535 0.10429700E+02 0.10940304E+03 2.025227 1.890120 -1.432829 2.206433 0.993544 3.720720 10.764879 0.454580 1.284512 -0.708311 0.025153 0.014554 0.027018 0.039680 0.015348 0.006554 0.003676 0.009948 -0.007982 -0.014877 -0.005054 0.019931 2.076067 2.054077 0.168640 0.327616 1.754541 0.375130 2.419584 0.000002 37 H 1.664876 18.288751 41.067777 0.096197 1.397104 0.10393452E+02 0.10784295E+03 2.008265 1.842962 -0.956700 2.420526 0.997493 3.537393 9.851475 0.481692 1.225475 -0.723903 0.012302 0.003938 0.048194 0.049895 0.000554 0.007096 0.009392 -0.027922 0.038362 -0.021877 0.001066 0.020811 2.091445 1.589411 -0.070353 0.311877 1.780388 -0.400398 2.904536 0.000002 38 H 1.228278 20.352255 40.118361 0.135150 1.166487 0.85568294E+01 0.83726698E+02 1.696665 1.610023 -1.122480 2.352450 0.997437 3.235376 8.467023 0.551026 1.136011 -0.745212 0.003188 0.029909 0.026353 0.039990 0.000558 0.006307 0.013390 -0.008622 0.044866 -0.014252 -0.008792 0.023044 1.702187 1.334734 0.011663 0.052490 2.138868 0.246561 1.632957 0.000002 39 H 0.794443 16.418438 37.707285 0.095549 1.681799 0.13228094E+02 0.14726626E+03 2.353781 2.141326 -1.290795 2.253212 0.994439 3.976431 11.855974 0.423254 1.299869 -0.706141 -0.007572 -0.032799 -0.033424 0.047437 -0.001699 0.010428 0.003786 -0.003446 0.062250 -0.016129 -0.007959 0.024088 2.419587 1.756407 0.102668 0.097481 3.340458 0.481638 2.161894 -0.000002 40 H 0.407584 18.420345 36.629808 0.139080 1.095065 0.77967513E+01 0.74738760E+02 1.642990 1.547866 -1.090253 2.370498 0.998252 3.181408 8.314255 0.554485 1.152349 -0.740540 -0.010739 -0.008180 -0.037771 0.040111 0.004478 0.006201 0.014871 -0.007120 0.037777 -0.012292 -0.011115 0.023407 1.677188 1.356343 -0.055505 0.241748 1.521892 -0.180285 2.153330 -0.000002 41 H 12.886556 19.719484 31.869478 0.097728 1.608037 0.12383527E+02 0.13662149E+03 2.333666 2.105099 -1.457083 2.177955 0.992015 4.121770 12.534840 0.413713 1.341936 -0.695347 0.009792 -0.045530 -0.017574 0.049777 -0.013667 0.002481 -0.005477 -0.028279 0.005242 -0.020542 -0.000155 0.020697 2.460062 1.839711 -0.007075 0.083463 2.932208 0.793389 2.608265 -0.000001 42 H -0.031778 19.890276 34.024432 0.132385 1.237735 0.92199183E+01 0.93167486E+02 1.866251 1.749319 -1.091208 2.366557 0.997772 3.441026 9.565388 0.486997 1.244636 -0.718592 0.016168 -0.036111 0.010640 0.040971 -0.004856 0.006249 0.000914 -0.030749 -0.042248 -0.018374 -0.004790 0.023164 1.912193 1.646067 -0.310116 0.283426 2.026270 -0.334786 2.064241 -0.000002 43 H 11.855853 23.513308 31.887142 0.099291 1.579296 0.12043807E+02 0.13005847E+03 2.216632 2.014935 -1.039886 2.380738 0.996937 3.660154 10.504421 0.448685 1.264123 -0.716089 -0.016452 0.044375 -0.020596 0.051614 -0.004622 0.004664 0.001429 -0.043859 0.006505 -0.024360 0.002986 0.021374 2.326560 2.015983 -0.492927 0.430222 2.519746 -0.603622 2.443952 -0.000002 44 H 12.800895 23.843693 34.006769 0.136969 1.162803 0.84601285E+01 0.82597704E+02 1.700260 1.606706 -1.083358 2.371787 0.997787 3.209197 8.406535 0.548262 1.144267 -0.743395 -0.001450 0.039549 0.011794 0.041295 -0.007779 0.001850 -0.000789 -0.033271 -0.024583 -0.014682 -0.007825 0.022506 1.722795 1.372370 -0.006943 0.090432 2.018325 0.353774 1.777690 -0.000002 45 H 0.746086 27.645916 37.689621 0.098771 1.554564 0.11793827E+02 0.12723136E+03 2.220625 2.012847 -1.094523 2.354209 0.996391 3.741000 10.880753 0.440726 1.288244 -0.709697 -0.009970 0.037758 -0.030679 0.049662 -0.008891 0.011469 -0.004503 -0.014787 0.052063 -0.022213 -0.000782 0.022995 2.327566 1.719992 -0.070159 0.021682 3.245524 -0.449252 2.017182 -0.000001 46 H 0.331594 25.652409 36.581233 0.134775 1.172415 0.85678671E+01 0.84228595E+02 1.738070 1.639780 -1.065467 2.379507 0.998130 3.241360 8.624693 0.529407 1.176873 -0.735440 -0.012136 0.007926 -0.038436 0.041079 -0.004200 0.006996 -0.015384 -0.008271 0.034854 -0.012184 -0.011522 0.023705 1.765719 1.423015 0.044141 0.238013 1.626704 0.144564 2.247438 -0.000002 47 H 1.517041 25.739205 41.036866 0.088028 1.589113 0.12010186E+02 0.12991643E+03 2.208998 1.993854 -1.325424 2.232219 0.993839 3.936361 11.395791 0.456167 1.241276 -0.717636 0.006034 -0.009201 0.044750 0.046083 -0.004603 0.001217 -0.015334 -0.028426 0.015389 -0.017600 -0.006923 0.024523 2.323914 1.851941 0.082351 0.483728 1.891133 0.334039 3.228669 0.000001 48 H 1.190974 23.692500 40.016795 0.128099 1.213003 0.90381879E+01 0.90160592E+02 1.782888 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-0.302941 1.951850 0.996832 27.244552 76.532872 0.614207 0.414902 -1.076376 -0.025385 0.095188 -0.050680 0.110787 0.017925 -0.007727 0.038111 0.048384 0.047097 -0.058204 0.021183 0.037021 10.427457 5.993237 -0.629535 1.636821 14.335257 -1.787037 10.953877 0.000000 646 N 7.137552 21.189416 36.269029 -0.391710 40.552598 0.50212915E+03 0.11934305E+05 9.663879 7.055522 0.553198 2.181479 0.999670 28.487695 75.855315 0.693187 0.371770 -1.122669 0.022002 -0.124534 0.060670 0.140263 0.029505 -0.023733 0.092834 0.192282 0.076095 -0.161879 0.069804 0.092075 12.227715 6.394205 1.751457 3.988520 11.381246 5.453018 18.907695 -0.000002 647 N 7.093340 18.824926 36.205882 -0.384269 40.606855 0.49515731E+03 0.11739086E+05 9.714967 7.025226 0.607762 2.200064 0.999721 28.455900 75.919249 0.691204 0.373774 -1.120059 0.023811 0.122931 0.073769 0.145330 -0.033607 -0.021206 -0.109875 0.199611 0.054088 -0.178126 0.081317 0.096809 12.438606 6.329669 -1.834725 3.653143 12.746202 -6.833069 18.239947 -0.000002 648 N 7.686063 19.960553 38.206280 -0.393638 40.618394 0.49915944E+03 0.11868292E+05 9.707973 7.063522 0.558999 2.181556 0.999719 28.648180 76.764295 0.687262 0.374830 -1.118280 -0.042039 0.002924 -0.142847 0.148934 0.000621 -0.075980 0.002047 -0.005360 -0.469329 -0.179131 0.080919 0.098211 12.028853 5.470093 0.293909 0.850149 22.554479 -0.481915 8.061987 -0.000001 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000289 The total net atomic charge of the unit cell is -0.000009 Accuracy of reproducing the electrostatic potential in the unit cell: The inner radius (bohr) = 5.0000 The outer radius (bohr) = 12.0000 Valid grid points have density less than (e/(bohr^3)) = 0.0001 The number of valid grid points were= 1271120 The rms potential error without charges in kcal/mol is= 8.73285 The rms potential error with partial charges in kcal/mol is= 1.80740 The RRMSE value at monopole order= 0.20697 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.80302 The RRMSE value at monopole order with cloud penetration is= 0.20646 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.70433 The RRMSE value at dipole order= 0.08065 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.68994 The RRMSE value at dipole order with cloud penetration= 0.07901 ****************************************************** The electron densities and ab initio electrostatic potential were computed in VASP using the PBE functional and projector augmented wave method. See the main text of the journal article for a description of computational details. The atomic charges, dipoles, and quadrupoles were computed with the DDEC6 method as described in (a) T. A. Manz and N. Gabaldon Limas, RSC Adv. 6 (2016) 47771-47801 DOI: 10.1039/c6ra04656h (b) N. Gabaldon Limas and T. A. Manz, RSC Adv. 8 (2018) 2678-2707 DOI: 10.1039/c7ra11829e. For each atom in the material, the electron cloud parameters were fit to the spherically averaged atom-in-material electron density using radial positions for which this density was between 10^-4 and 10^-2 electrons per cubic bohr. The polarizabilities, dispersion coefficients, and quantum Drude oscillator (QDO) parameters were fit using the MCLF method. The magnetic structure of the system was optimized in VASP from the default ferromagnetic initial guess using spin polarization. The atomic spin moments (ASMs) were computed on this optimized magnetic structure using the DDEC6 partition as inputs to the method of T. A. Manz and D. S. Sholl, J. Chem. Theory Comput. 7 (2011) 4146-4164 DOI: 10.1021/ct200539n. The RMSE and RRMSE were computed using a uniform grid with Ewald summation.