408 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 23.595600 0.000000 0.000000 }, { -2.091895 23.502687 0.000000 }, { 10.751863 11.751305 26.308504 }] Zn 22.026686 17.626987 19.302549 0.588371 Zn 9.182939 29.378329 20.160207 0.588364 Zn 10.228882 17.627005 7.005955 0.588371 Zn 23.072629 5.875663 6.148297 0.588364 Zn 10.228887 17.626984 21.200445 0.836017 Zn 10.228886 17.626989 18.262311 0.836014 Zn 22.026681 17.627008 5.108059 0.836017 Zn 22.026682 17.627003 8.046193 0.836014 H 24.615132 13.173227 19.705069 0.134252 H 26.337646 14.895974 19.699808 0.129165 H 26.445748 20.202881 19.689284 0.126934 H 24.755142 21.965582 19.741901 0.134133 H 27.230688 17.481273 17.710885 0.104250 H 29.523995 17.589385 17.731932 0.105466 H 29.496042 17.558826 21.672946 0.111872 H 27.183975 17.502419 21.620329 0.110487 H 21.945762 12.385885 21.173084 0.107694 H 22.235176 10.035616 21.120467 0.110652 H 21.899394 8.956846 19.115759 0.097265 H 21.948379 10.129633 17.090004 0.118564 H 21.899338 12.536308 17.226808 0.107461 H 23.788089 16.818508 10.323457 0.105230 H 23.852484 16.837307 12.607035 0.128194 H 20.266884 18.576502 14.653837 0.127600 H 20.320888 18.552996 16.911106 0.096407 H 19.438241 22.080746 19.705069 0.133864 H 17.715727 20.357999 19.699808 0.128251 H 17.607625 15.051092 19.689284 0.127826 H 19.298231 13.288390 19.741901 0.135255 H 16.822684 17.772706 17.710885 0.104451 H 14.529376 17.664594 17.731932 0.104992 H 14.557333 17.695141 21.672946 0.112473 H 16.869400 17.751548 21.620329 0.110434 H 22.107613 22.868083 21.173084 0.108318 H 21.818198 25.218352 21.120467 0.110249 H 22.153979 26.297129 19.115759 0.098451 H 22.104992 25.124347 17.090004 0.118738 H 22.154033 22.717672 17.226808 0.106922 H 20.265277 18.435493 10.323457 0.105274 H 20.200883 18.416687 12.607035 0.129704 H 23.786485 16.677485 14.653837 0.125783 H 23.732483 16.700985 16.911106 0.095839 H 13.848642 27.194930 19.757687 0.134252 H 12.285391 25.326467 19.762948 0.129158 H 7.008965 24.748300 19.773472 0.126933 H 28.698922 26.275975 19.720855 0.134132 H 9.789450 24.207736 21.751871 0.104249 H 9.885079 21.913874 21.730824 0.105468 H 9.913032 21.944433 17.789810 0.111870 H 9.764237 24.252397 17.842427 0.110489 H 14.396225 29.923594 18.289672 0.107695 H 16.762898 29.843685 18.342289 0.110650 H 17.807655 30.273781 20.346997 0.097264 H 16.643833 30.121011 22.372752 0.118567 H 14.242286 29.956492 22.235948 0.107459 H 22.988148 15.944219 2.830795 0.105243 H -0.620472 15.878415 0.547217 0.128192 H 31.676754 31.047013 24.808919 0.127598 H 8.109351 30.995311 22.551650 0.096397 H 28.112836 31.561729 19.757687 0.133866 H 8.172383 9.927506 19.762948 0.128251 H 13.448809 10.505672 19.773472 0.127827 H 15.354452 8.977998 19.720855 0.135257 H 10.668325 11.046231 21.751871 0.104452 H 10.572696 13.340093 21.730824 0.104991 H 10.544740 13.309546 17.789810 0.112471 H 10.693534 11.001582 17.842427 0.110433 H 27.565252 28.833070 18.289672 0.108312 H 25.198579 28.912979 18.342289 0.110245 H 24.153824 28.482877 20.346997 0.098451 H 25.317648 28.635641 22.372752 0.118737 H 27.719194 28.800160 22.235948 0.106920 H 21.065212 19.309803 2.830795 0.105272 H 21.078230 19.375614 0.547217 0.129705 H 10.284728 27.709632 24.808919 0.125784 H 10.256529 27.761341 22.551650 0.095840 H 7.640436 22.080765 6.603435 0.134252 H 5.917922 20.358018 6.608696 0.129165 H 5.809820 15.051111 6.619220 0.126934 H 7.500426 13.288410 6.566603 0.134133 H 5.024880 17.772719 8.597619 0.104250 H 2.731573 17.664607 8.576572 0.105466 H 2.759526 17.695166 4.635558 0.111872 H 5.071593 17.751573 4.688175 0.110487 H 10.309806 22.868107 5.135420 0.107694 H 10.020392 25.218376 5.188037 0.110653 H 10.356174 26.297146 7.192745 0.097266 H 10.307189 25.124359 9.218500 0.118564 H 10.356230 22.717684 9.081696 0.107461 H 8.467479 18.435484 15.985047 0.105230 H 8.403084 18.416685 13.701469 0.128194 H 11.988684 16.677490 11.654667 0.127601 H 11.934680 16.700996 9.397398 0.096407 H 12.817327 13.173246 6.603435 0.133864 H 14.539841 14.895993 6.608696 0.128251 H 14.647943 20.202900 6.619220 0.127826 H 12.957337 21.965602 6.566603 0.135255 H 15.432884 17.481286 8.597619 0.104451 H 17.726192 17.589398 8.576572 0.104992 H 17.698235 17.558851 4.635558 0.112473 H 15.386168 17.502444 4.688175 0.110434 H 10.147955 12.385909 5.135420 0.108318 H 10.437370 10.035640 5.188037 0.110249 H 10.101589 8.956863 7.192745 0.098451 H 10.150576 10.129645 9.218500 0.118738 H 10.101535 12.536320 9.081696 0.106922 H 11.990291 16.818499 15.985047 0.105274 H 12.054685 16.837305 13.701469 0.129704 H 8.469083 18.576507 11.654667 0.125783 H 8.523085 18.553007 9.397398 0.095839 H 18.406926 8.059062 6.550817 0.134252 H 19.970177 9.927525 6.545556 0.129158 H 25.246603 10.505692 6.535032 0.126933 H 3.556646 8.978017 6.587649 0.134132 H 22.466118 11.046256 4.556633 0.104249 H 22.370489 13.340118 4.577680 0.105468 H 22.342536 13.309559 8.518694 0.111870 H 22.491331 11.001595 8.466077 0.110489 H 17.859343 5.330398 8.018832 0.107695 H 15.492670 5.410307 7.966215 0.110650 H 14.447913 4.980211 5.961507 0.097264 H 15.611735 5.132981 3.935752 0.118567 H 18.013282 5.297500 4.072556 0.107459 H 9.267420 19.309773 23.477709 0.105243 H 32.876040 19.375577 25.761287 0.128192 H 0.578814 4.206979 1.499585 0.127598 H 24.146217 4.258681 3.756854 0.096397 H 4.142732 3.692263 6.550817 0.133866 H 24.083185 25.326486 6.545556 0.128251 H 18.806759 24.748320 6.535032 0.127827 H 16.901116 26.275994 6.587649 0.135257 H 21.587243 24.207761 4.556633 0.104452 H 21.682872 21.913899 4.577680 0.104991 H 21.710828 21.944446 8.518694 0.112471 H 21.562034 24.252410 8.466077 0.110433 H 4.690316 6.420922 8.018832 0.108312 H 7.056989 6.341013 7.966215 0.110245 H 8.101744 6.771115 5.961507 0.098451 H 6.937920 6.618351 3.935752 0.118737 H 4.536374 6.453832 4.072556 0.106920 H 11.190356 15.944189 23.477709 0.105272 H 11.177338 15.878378 25.761287 0.129705 H 21.970840 7.544360 1.499585 0.125784 H 21.999039 7.492651 3.756854 0.095840 C 23.209101 14.808544 19.621935 0.184781 C 24.485293 14.093828 19.678761 -0.194849 C 25.420505 15.046861 19.680340 -0.196833 C 24.807441 16.314596 19.645086 0.178150 C 25.458590 17.545667 19.654557 -0.090431 C 24.851387 18.805881 19.654557 0.178718 C 25.523304 20.076672 19.682970 -0.191213 C 24.603942 21.047803 19.701912 -0.197991 C 23.330117 20.381266 19.650874 0.193133 C 21.971086 14.174442 19.616673 -0.093039 C 26.966655 17.510413 19.659293 0.116430 C 27.677181 17.509710 18.525396 -0.161276 C 29.058985 17.548959 18.536446 -0.106871 C 29.746939 17.526160 19.708227 -0.021920 C 29.050851 17.536969 20.855277 -0.103538 C 27.654028 17.515347 20.820024 -0.155391 C 7.667311 17.534621 19.717171 0.610692 C 21.927168 12.700824 19.257825 0.105067 C 21.981684 11.955787 20.352259 -0.156149 C 22.088681 10.515072 20.339631 -0.099836 C 21.967985 9.882852 19.126282 -0.100977 C 21.946805 10.571482 17.907146 -0.108915 C 21.920510 12.033349 18.005540 -0.160126 C 23.055683 17.160471 10.781751 0.105907 C 23.097290 17.156944 12.170840 -0.187506 C 20.989317 18.187532 15.085822 -0.186882 C 21.028613 18.167553 16.447551 0.099276 C 20.844272 20.445429 19.621935 0.184262 C 19.568080 21.160145 19.678761 -0.193925 C 18.632868 20.207111 19.680340 -0.195429 C 19.245932 18.939377 19.645086 0.179728 C 18.594783 17.708306 19.654557 -0.093597 C 19.201986 16.448092 19.654557 0.179871 C 18.530070 15.177301 19.682970 -0.191524 C 19.449431 14.206170 19.701912 -0.201669 C 20.723257 14.872707 19.650874 0.194974 C 22.082288 21.079531 19.616673 -0.092997 C 17.086718 17.743560 19.659293 0.116617 C 16.376191 17.744267 18.525396 -0.161693 C 14.994387 17.705017 18.536446 -0.105266 C 14.306434 17.727813 19.708227 -0.021567 C 15.002523 17.717000 20.855277 -0.105294 C 16.399346 17.738623 20.820024 -0.155035 C 12.790462 17.719352 19.717171 0.609914 C 22.126205 22.553150 19.257825 0.104617 C 22.071690 23.298184 20.352259 -0.157203 C 21.964693 24.738899 20.339631 -0.098873 C 22.085388 25.371123 19.126282 -0.102435 C 22.106567 24.682496 17.907146 -0.109683 C 22.132862 23.220628 18.005540 -0.158423 C 20.997683 18.093528 10.781751 0.105891 C 20.956078 18.097051 12.170840 -0.189403 C 23.064052 17.066454 15.085822 -0.185123 C 23.024758 17.086429 16.447551 0.100598 C 12.095112 28.450444 19.840821 0.184782 C 12.920156 27.242641 19.783995 -0.194863 C 12.053787 26.226619 19.782416 -0.196807 C 10.736692 26.724876 19.817670 0.178144 C 9.568198 25.967150 19.808199 -0.090432 C 8.259114 26.460236 19.808199 0.178716 C 7.052897 25.678302 19.779786 -0.191207 C 29.599683 26.507947 19.760844 -0.197994 C 6.555062 27.835848 19.811882 0.193126 C 12.616959 29.739801 19.846083 -0.093035 C 9.737012 24.468148 19.803463 0.116432 C 9.800707 23.760481 20.937360 -0.161273 C 9.884118 22.380638 20.926310 -0.106875 C 9.967816 21.697417 19.754529 -0.021920 C 9.895335 22.389808 18.607479 -0.103532 C 9.793035 23.783047 18.642732 -0.155398 C 10.093789 20.186664 19.745585 0.610696 C 14.080882 29.914190 20.204931 0.105067 C 14.827816 29.925943 19.110497 -0.156153 C 16.272344 29.947096 19.123125 -0.099831 C 16.891376 30.123364 20.336474 -0.100968 C 16.203582 30.083408 21.555610 -0.108926 C 14.745140 29.979996 21.457216 -0.160122 C 22.582598 16.643424 2.372501 0.105899 C -1.005802 16.602297 0.983412 -0.187505 C 8.532640 30.361911 24.376934 -0.186881 C 8.556022 30.324543 23.015205 0.099294 C 6.270767 30.306216 19.840821 0.184263 C 29.041322 31.514019 19.783995 -0.193933 C 8.403986 9.027353 19.782416 -0.195426 C 7.629186 32.031783 19.817670 0.179729 C 10.889576 9.286823 19.808199 -0.093596 C 10.106765 32.296423 19.808199 0.179865 C 13.404877 9.575671 19.779786 -0.191521 C 12.361796 32.248713 19.760844 -0.201678 C 11.810816 30.920811 19.811882 0.194976 C 29.344519 29.016858 19.846083 -0.092996 C 10.720761 10.785824 19.803463 0.116614 C 10.657067 11.493488 20.937360 -0.161692 C 10.573656 12.873331 20.926310 -0.105259 C 10.489957 13.556556 19.754529 -0.021577 C 10.562438 12.864168 18.607479 -0.105289 C 10.664737 11.470929 18.642732 -0.155033 C 10.363984 15.067309 19.745585 0.609915 C 27.880597 28.842468 20.204931 0.104610 C 27.133662 28.830718 19.110497 -0.157210 C 25.689134 28.809566 19.123125 -0.098854 C 25.070102 28.633294 20.336474 -0.102437 C 25.757898 28.673247 21.555610 -0.109681 C 27.216340 28.776659 21.457216 -0.158417 C 21.470761 18.610599 2.372501 0.105899 C 21.463561 18.651731 0.983412 -0.189406 C 9.833242 28.394736 24.376934 -0.185128 C 9.809859 28.432107 23.015205 0.100622 C 9.046467 20.445448 6.686569 0.184781 C 7.770275 21.160164 6.629743 -0.194849 C 6.835063 20.207131 6.628164 -0.196833 C 7.448127 18.939396 6.663418 0.178150 C 6.796978 17.708325 6.653947 -0.090431 C 7.404181 16.448111 6.653947 0.178718 C 6.732264 15.177320 6.625534 -0.191213 C 7.651626 14.206189 6.606592 -0.197991 C 8.925451 14.872726 6.657630 0.193133 C 10.284482 21.079550 6.691831 -0.093039 C 5.288913 17.743579 6.649211 0.116430 C 4.578387 17.744282 7.783108 -0.161276 C 3.196583 17.705033 7.772058 -0.106871 C 2.508629 17.727832 6.600277 -0.021920 C 3.204717 17.717023 5.453227 -0.103538 C 4.601540 17.738645 5.488480 -0.155391 C 24.588257 17.719371 6.591333 0.610692 C 10.328400 22.553168 7.050679 0.105067 C 10.273884 23.298205 5.956245 -0.156149 C 10.166887 24.738920 5.968873 -0.099836 C 10.287583 25.371140 7.182222 -0.100977 C 10.308763 24.682510 8.401358 -0.108915 C 10.335058 23.220643 8.302964 -0.160126 C 9.199885 18.093521 15.526753 0.105907 C 9.158278 18.097048 14.137664 -0.187506 C 11.266251 17.066460 11.222682 -0.186882 C 11.226955 17.086439 9.860953 0.099276 C 11.411296 14.808563 6.686569 0.184262 C 12.687488 14.093847 6.629743 -0.193925 C 13.622700 15.046881 6.628164 -0.195429 C 13.009636 16.314615 6.663418 0.179728 C 13.660785 17.545686 6.653947 -0.093597 C 13.053582 18.805900 6.653947 0.179871 C 13.725498 20.076691 6.625534 -0.191524 C 12.806137 21.047822 6.606592 -0.201669 C 11.532311 20.381285 6.657630 0.194974 C 10.173280 14.174461 6.691831 -0.092997 C 15.168850 17.510432 6.649211 0.116617 C 15.879377 17.509725 7.783108 -0.161693 C 17.261181 17.548975 7.772058 -0.105266 C 17.949134 17.526179 6.600277 -0.021567 C 17.253045 17.536992 5.453227 -0.105294 C 15.856222 17.515369 5.488480 -0.155035 C 19.465106 17.534640 6.591333 0.609914 C 10.129363 12.700842 7.050679 0.104617 C 10.183878 11.955808 5.956245 -0.157203 C 10.290875 10.515093 5.968873 -0.098873 C 10.170180 9.882869 7.182222 -0.102435 C 10.149001 10.571496 8.401358 -0.109683 C 10.122706 12.033364 8.302964 -0.158423 C 11.257885 17.160464 15.526753 0.105891 C 11.299490 17.156941 14.137664 -0.189403 C 9.191516 18.187538 11.222682 -0.185123 C 9.230810 18.167563 9.860953 0.100598 C 20.160456 6.803548 6.467683 0.184782 C 19.335412 8.011351 6.524509 -0.194863 C 20.201781 9.027373 6.526088 -0.196807 C 21.518876 8.529116 6.490834 0.178144 C 22.687370 9.286842 6.500305 -0.090432 C 23.996454 8.793756 6.500305 0.178715 C 25.202671 9.575690 6.528718 -0.191207 C 2.655885 8.746045 6.547660 -0.197994 C 25.700506 7.418144 6.496622 0.193126 C 19.638609 5.514191 6.462421 -0.093035 C 22.518556 10.785844 6.505041 0.116432 C 22.454861 11.493511 5.371144 -0.161273 C 22.371450 12.873354 5.382194 -0.106875 C 22.287752 13.556575 6.553975 -0.021920 C 22.360233 12.864184 7.701025 -0.103532 C 22.462533 11.470945 7.665772 -0.155398 C 22.161779 15.067328 6.562919 0.610696 C 18.174686 5.339802 6.103573 0.105067 C 17.427752 5.328049 7.198007 -0.156153 C 15.983224 5.306896 7.185379 -0.099831 C 15.364192 5.130628 5.972030 -0.100968 C 16.051986 5.170584 4.752894 -0.108926 C 17.510428 5.273996 4.851288 -0.160122 C 9.672970 18.610568 23.936003 0.105899 C 9.665770 18.651695 25.325092 -0.187505 C 23.722928 4.892081 1.931570 -0.186881 C 23.699546 4.929449 3.293299 0.099294 C 25.984801 4.947776 6.467683 0.184263 C 3.214246 3.739973 6.524509 -0.193933 C 23.851582 26.226639 6.526088 -0.195426 C 24.626382 3.222209 6.490834 0.179729 C 21.365992 25.967169 6.500305 -0.093596 C 22.148803 2.957569 6.500305 0.179865 C 18.850691 25.678321 6.528718 -0.191521 C 19.893772 3.005279 6.547660 -0.201678 C 20.444752 4.333181 6.496622 0.194976 C 2.911049 6.237134 6.462421 -0.092996 C 21.534807 24.468168 6.505041 0.116614 C 21.598501 23.760504 5.371144 -0.161692 C 21.681912 22.380661 5.382194 -0.105259 C 21.765611 21.697436 6.553975 -0.021577 C 21.693130 22.389824 7.701025 -0.105289 C 21.590831 23.783063 7.665772 -0.155033 C 21.891584 20.186683 6.562919 0.609915 C 4.374971 6.411524 6.103573 0.104610 C 5.121906 6.423274 7.198007 -0.157210 C 6.566434 6.444426 7.185379 -0.098854 C 7.185466 6.620698 5.972030 -0.102437 C 6.497670 6.580745 4.752894 -0.109681 C 5.039228 6.477333 4.851288 -0.158417 C 10.784807 16.643393 23.936003 0.105899 C 10.792007 16.602261 25.325092 -0.189406 C 22.422326 6.859256 1.931570 -0.185128 C 22.445709 6.821885 3.293299 0.100622 C 22.026684 17.626996 12.902743 0.117555 C 22.026684 17.626994 14.336556 0.106929 C 22.026679 17.627015 0.251509 0.117553 C 9.182941 29.378322 25.126200 0.106929 C 10.228884 17.626996 13.405761 0.117555 C 10.228884 17.626998 11.971948 0.106929 C 10.228889 17.626977 26.056995 0.117553 C 23.072627 5.875670 1.182304 0.106929 N 23.433881 16.145612 19.614568 -0.372843 N 23.490853 19.047254 19.620356 -0.370050 N 20.619492 19.108361 19.614568 -0.373253 N 20.562520 16.206719 19.620356 -0.369598 N 10.783237 28.108009 19.848188 -0.372842 N 7.898072 27.794014 19.842400 -0.370035 N 7.582642 30.648650 19.848188 -0.373248 N 10.467807 30.962646 19.842400 -0.369595 N 8.821687 19.108380 6.693936 -0.372843 N 8.764715 16.206738 6.688148 -0.370050 N 11.636076 16.145631 6.693936 -0.373253 N 11.693048 19.047273 6.688148 -0.369598 N 21.472331 7.145983 6.460316 -0.372842 N 24.357496 7.459978 6.466104 -0.370035 N 24.672926 4.605342 6.460316 -0.373248 N 21.787761 4.291346 6.466104 -0.369595 N 22.026683 17.627001 10.064581 -0.174867 N 22.026686 17.626990 17.154197 -0.168024 N 22.026680 17.627011 3.089671 -0.174873 N 9.182940 29.378326 22.308559 -0.168054 N 10.228885 17.626991 16.243923 -0.174867 N 10.228882 17.627002 9.154307 -0.168024 N 10.228888 17.626981 23.218833 -0.174873 N 23.072628 5.875666 3.999945 -0.168054 O 8.218403 17.546371 20.830547 -0.558644 O 8.227560 17.536268 18.599586 -0.565891 O 12.239372 17.707599 20.830547 -0.558081 O 12.230213 17.717708 18.599586 -0.565812 O 10.130941 19.636703 18.632209 -0.558648 O 10.141820 19.628474 20.863170 -0.565893 O 10.326831 15.617273 18.632209 -0.558080 O 10.315954 15.625496 20.863170 -0.565815 O 24.037165 17.707621 5.477957 -0.558644 O 24.028008 17.717724 7.708918 -0.565891 O 20.016196 17.546393 5.477957 -0.558081 O 20.025355 17.536284 7.708918 -0.565812 O 22.124627 15.617289 7.676295 -0.558648 O 22.113748 15.625518 5.445334 -0.565893 O 21.928737 19.636719 7.676295 -0.558080 O 21.939614 19.628496 5.445334 -0.565815 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 22.026686 17.626987 19.302549 0.588371 113.600774 0.22134996E+04 0.73440513E+05 18.729042 15.062162 0.712980 2.023124 0.995691 52.456846 146.109772 0.480312 0.384350 -1.155660 0.000428 0.000852 0.050634 0.050643 -0.008898 0.000709 0.000577 0.018482 0.224636 -0.050273 -0.024613 0.074886 23.136256 29.275071 1.096293 0.001191 24.770262 0.000500 15.363434 -0.000000 2 Zn 9.182939 29.378329 20.160207 0.588364 113.601311 0.22135134E+04 0.73441083E+05 18.729084 15.062196 0.713002 2.023128 0.995691 52.457041 146.110394 0.480312 0.384349 -1.155661 -0.000804 -0.000503 -0.050632 0.050641 -0.010394 0.000520 0.000746 -0.015085 0.224647 -0.050289 -0.024601 0.074889 23.136307 24.612109 0.681271 0.000410 29.433347 0.001233 15.363465 -0.000000 3 Zn 10.228882 17.627005 7.005955 0.588371 113.600777 0.22134996E+04 0.73440515E+05 18.729043 15.062163 0.712980 2.023124 0.995691 52.456846 146.109774 0.480312 0.384350 -1.155660 -0.000428 -0.000852 -0.050634 0.050643 -0.008898 0.000709 0.000577 0.018482 0.224636 -0.050273 -0.024613 0.074886 23.136257 29.275073 1.096293 0.001191 24.770263 0.000500 15.363434 -0.000000 4 Zn 23.072629 5.875663 6.148297 0.588364 113.601309 0.22135134E+04 0.73441081E+05 18.729084 15.062196 0.713002 2.023128 0.995691 52.457040 146.110392 0.480312 0.384349 -1.155661 0.000804 0.000503 0.050632 0.050641 -0.010394 0.000521 0.000746 -0.015085 0.224647 -0.050289 -0.024601 0.074889 23.136307 24.612109 0.681272 0.000410 29.433348 0.001232 15.363465 -0.000000 5 Zn 10.228887 17.626984 21.200445 0.836017 113.324161 0.20372141E+04 0.66176483E+05 19.126878 14.757367 0.317683 1.955201 0.995903 47.265702 130.090427 0.470356 0.400878 -1.144030 -0.000273 -0.000114 0.018859 0.018861 -0.009885 0.000053 -0.000117 -0.009418 -0.300368 -0.100123 0.039112 0.061010 26.799988 26.011826 -0.598544 -0.000133 26.440483 0.000662 27.947655 0.000001 6 Zn 10.228886 17.626989 18.262311 0.836014 113.325085 0.20372334E+04 0.66177305E+05 19.127013 14.757463 0.317648 1.955189 0.995903 47.265924 130.091478 0.470353 0.400880 -1.144028 0.000083 0.000286 -0.018857 0.018859 -0.008899 -0.000118 0.000040 0.012744 -0.300375 -0.100125 0.039118 0.061007 26.800190 26.543014 -0.551288 0.000700 25.909716 -0.000091 27.947838 0.000000 7 Zn 22.026681 17.627008 5.108059 0.836017 113.324161 0.20372141E+04 0.66176483E+05 19.126878 14.757367 0.317683 1.955201 0.995903 47.265702 130.090426 0.470356 0.400878 -1.144030 0.000273 0.000114 -0.018859 0.018861 -0.009885 0.000053 -0.000117 -0.009418 -0.300368 -0.100123 0.039112 0.061010 26.799988 26.011826 -0.598544 -0.000133 26.440483 0.000662 27.947654 0.000000 8 Zn 22.026682 17.627003 8.046193 0.836014 113.325085 0.20372334E+04 0.66177305E+05 19.127013 14.757463 0.317648 1.955189 0.995903 47.265924 130.091478 0.470353 0.400880 -1.144028 -0.000083 -0.000286 0.018857 0.018859 -0.008899 -0.000118 0.000040 0.012744 -0.300375 -0.100125 0.039118 0.061007 26.800190 26.543014 -0.551288 0.000700 25.909716 -0.000091 27.947838 0.000000 9 H 24.615132 13.173227 19.705069 0.134252 1.256030 0.89621476E+01 0.89629550E+02 1.869793 1.716147 -0.959180 2.435162 0.998671 3.313274 9.065387 0.496980 1.232334 -0.722737 0.011986 -0.037452 0.001256 0.039343 -0.008456 0.000753 0.000137 -0.007351 -0.064299 -0.021457 0.001518 0.019939 1.946532 1.667191 -0.043179 0.032173 2.763304 -0.082310 1.409101 -0.000000 10 H 26.337646 14.895974 19.699808 0.129165 1.235783 0.87247626E+01 0.86447521E+02 1.830021 1.676944 -0.936747 2.442504 0.998831 3.284536 8.869645 0.511438 1.208689 -0.728130 0.035096 -0.012656 0.001100 0.037325 -0.008996 -0.000079 -0.001080 0.006519 -0.061084 -0.020410 0.000654 0.019756 1.946409 2.840710 -0.060123 0.092087 1.612893 -0.024353 1.385625 -0.000000 11 H 26.445748 20.202881 19.689284 0.126934 1.253016 0.88970347E+01 0.88684702E+02 1.853378 1.698442 -0.945450 2.437119 0.998704 3.326378 9.042305 0.505377 1.215871 -0.726247 0.037054 0.011691 -0.000570 0.038859 0.008071 -0.000367 0.000560 0.007680 -0.065037 -0.021698 0.001920 0.019778 1.970442 2.883393 0.060444 0.066991 1.633980 0.018908 1.393953 -0.000000 12 H 24.755142 21.965582 19.741901 0.134133 1.221806 0.86513265E+01 0.85698640E+02 1.828385 1.680209 -0.958108 2.435704 0.998740 3.284144 8.921677 0.505289 1.223700 -0.724534 0.012309 0.036785 0.002135 0.038849 0.008968 -0.000396 0.001951 -0.007395 -0.063519 -0.021310 0.000976 0.020334 1.906891 1.645872 0.128774 0.038880 2.696936 0.089185 1.377864 -0.000000 13 H 27.230688 17.481273 17.710885 0.104250 1.238704 0.91943177E+01 0.91837432E+02 1.790672 1.687469 -0.943685 2.419011 0.998760 3.364665 8.973680 0.527986 1.161405 -0.739149 -0.013759 -0.002130 -0.029456 0.032581 0.001824 0.000281 0.001721 0.024351 0.041680 -0.019345 0.005346 0.013999 1.857651 2.050607 0.029427 0.446441 1.384656 0.027895 2.137690 -0.000000 14 H 29.523995 17.589385 17.731932 0.105466 1.199358 0.85871258E+01 0.84329923E+02 1.742454 1.619387 -1.012147 2.385965 0.998221 3.377143 8.934361 0.544612 1.145209 -0.741661 0.017153 0.002643 -0.032448 0.036798 0.001513 -0.000722 -0.001974 0.013153 0.053415 -0.015756 -0.002198 0.017954 1.822114 2.089059 0.033838 -0.462685 1.329809 -0.031946 2.047475 0.000000 15 H 29.496042 17.558826 21.672946 0.111872 1.227334 0.88201011E+01 0.87027785E+02 1.763162 1.637600 -1.017164 2.390326 0.998186 3.322380 8.753720 0.544438 1.140180 -0.743942 0.017028 0.001665 0.033573 0.037681 0.000216 0.000486 0.000624 0.012894 0.053703 -0.015413 -0.002512 0.017925 1.861444 2.066995 0.019077 0.513971 1.356452 0.016444 2.160885 0.000000 16 H 27.183975 17.502419 21.620329 0.110487 1.211919 0.90536515E+01 0.89840797E+02 1.752067 1.666157 -0.861436 2.464007 0.999258 3.268383 8.611793 0.536806 1.149845 -0.743010 -0.017054 -0.001707 0.031098 0.035508 0.001009 -0.001566 -0.000669 0.025505 0.041394 -0.019702 0.005585 0.014117 1.780474 1.906157 0.014797 -0.300835 1.376189 -0.014827 2.059075 0.000001 17 H 21.945762 12.385885 21.173084 0.107694 1.241182 0.95581595E+01 0.96487907E+02 1.803963 1.730997 -0.942184 2.424137 0.998804 3.371260 9.065187 0.516129 1.175573 -0.736259 -0.004070 0.015549 0.032555 0.036306 -0.003634 -0.000696 0.001177 -0.015846 0.048809 -0.016857 0.000475 0.016382 1.810054 1.452652 -0.005742 -0.025911 1.857396 0.214917 2.120113 0.000000 18 H 22.235176 10.035616 21.120467 0.110652 1.161169 0.81136487E+01 0.77924144E+02 1.665549 1.546468 -0.766828 2.510173 0.999720 3.134915 7.987344 0.576970 1.105343 -0.754349 0.010515 -0.020098 0.032690 0.039788 -0.003303 0.007653 -0.000944 -0.036073 0.038012 -0.026138 0.011145 0.014993 1.732513 1.377111 -0.070502 0.123200 1.833556 -0.488952 1.986874 0.000001 19 H 21.899394 8.956846 19.115759 0.097265 1.236727 0.86159665E+01 0.84522455E+02 1.779246 1.622560 -0.759907 2.504547 0.999632 3.297835 8.665617 0.544891 1.145852 -0.742975 -0.007842 -0.036442 -0.000168 0.037277 0.004175 0.003713 0.000338 -0.036027 0.034359 -0.024588 0.011405 0.013182 1.905985 1.477486 0.166728 -0.015580 2.797905 -0.018356 1.442564 0.000000 20 H 21.948379 10.129633 17.090004 0.118564 1.171993 0.82737433E+01 0.80079074E+02 1.699405 1.581779 -0.772940 2.513389 0.999704 3.130757 8.082691 0.558044 1.134021 -0.747397 0.001957 -0.021707 -0.035949 0.042040 -0.000038 -0.001254 0.002089 -0.040248 0.043583 -0.027425 0.011457 0.015969 1.743123 1.357997 0.007895 -0.014556 1.749328 0.439089 2.122045 0.000001 21 H 21.899338 12.536308 17.226808 0.107461 1.245405 0.95128397E+01 0.96042438E+02 1.816093 1.735139 -0.887010 2.449958 0.998998 3.374146 9.112527 0.511168 1.186833 -0.733543 -0.002203 0.020751 -0.033228 0.039237 -0.001861 0.001210 -0.000874 -0.030229 0.041834 -0.022238 0.008104 0.014134 1.832865 1.437180 0.003117 0.010016 1.898999 -0.386419 2.162418 -0.000000 22 H 23.788089 16.818508 10.323457 0.105230 1.224907 0.84885253E+01 0.83092954E+02 1.783320 1.621775 -0.861423 2.475959 0.999221 3.246525 8.565412 0.538510 1.161931 -0.739229 0.038720 -0.019934 -0.023335 0.049408 -0.014915 0.001063 0.003212 0.021972 0.002268 -0.019456 0.001295 0.018161 1.909199 2.093658 -0.284812 -0.551594 1.503992 0.229127 2.129947 0.000000 23 H 23.852484 16.837307 12.607035 0.128194 1.041818 0.72980285E+01 0.68422096E+02 1.556565 1.472278 -0.846172 2.486550 0.999443 3.064070 7.773779 0.586557 1.113795 -0.751117 0.030352 -0.012176 0.015729 0.036289 -0.011724 0.000708 0.000307 0.022215 0.007702 -0.017449 0.002560 0.014889 1.598277 1.699457 -0.195090 0.260478 1.278020 -0.112891 1.817354 0.000000 24 H 20.266884 18.576502 14.653837 0.127600 1.030363 0.72817601E+01 0.68291850E+02 1.550866 1.476051 -0.826202 2.495233 0.999574 3.063270 7.795499 0.582071 1.122013 -0.749075 -0.028366 0.015827 -0.013542 0.035193 -0.013292 0.000376 -0.000171 0.016878 0.008140 -0.017102 0.002699 0.014403 1.578813 1.646856 -0.224526 0.234603 1.308669 -0.116920 1.780913 -0.000000 25 H 20.320888 18.552996 16.911106 0.096407 1.214314 0.86293371E+01 0.85953570E+02 1.853849 1.695121 -0.994912 2.404361 0.997768 3.519306 9.781503 0.492452 1.248692 -0.716461 -0.036098 0.021157 0.019417 0.046127 -0.014989 0.001362 -0.001087 0.013112 -0.004696 -0.015579 -0.001723 0.017302 1.976128 2.138223 -0.350059 -0.622388 1.585583 0.323998 2.204577 -0.000000 26 H 19.438241 22.080746 19.705069 0.133864 1.258307 0.89811750E+01 0.89859418E+02 1.871182 1.717270 -0.957518 2.435536 0.998746 3.316513 9.073590 0.497165 1.231332 -0.722948 -0.011743 0.037915 0.001539 0.039722 -0.008488 -0.000651 -0.000258 -0.007111 -0.064031 -0.021365 0.001490 0.019875 1.948028 1.668242 -0.043227 -0.032222 2.765960 0.082393 1.409883 -0.000000 27 H 17.715727 20.357999 19.699808 0.128251 1.240307 0.87625386E+01 0.86905433E+02 1.833332 1.679675 -0.934777 2.442876 0.998907 3.290993 8.887949 0.511490 1.207403 -0.728410 -0.035160 0.012849 0.001234 0.037455 -0.009079 0.000193 0.001077 0.006759 -0.061885 -0.020680 0.000673 0.020007 1.950164 2.847313 -0.060297 -0.092377 1.615543 0.024416 1.387637 -0.000000 28 H 17.607625 15.051092 19.689284 0.127826 1.247566 0.88503710E+01 0.88098460E+02 1.847459 1.693560 -0.937839 2.440616 0.998823 3.319545 9.015796 0.506324 1.215265 -0.726380 -0.036585 -0.011877 -0.000271 0.038465 0.008100 0.000561 -0.000460 0.007315 -0.066186 -0.022083 0.002163 0.019920 1.963723 2.871594 0.060096 -0.066594 1.629212 -0.018815 1.390362 -0.000000 29 H 19.298231 13.288390 19.741901 0.135255 1.215957 0.86025917E+01 0.85100737E+02 1.823052 1.675862 -0.959233 2.435758 0.998747 3.276828 8.897535 0.505736 1.224274 -0.724406 -0.012359 -0.036507 0.002427 0.038618 0.008973 0.000439 -0.001813 -0.006987 -0.063068 -0.021148 0.000969 0.020179 1.901033 1.641584 0.128039 -0.038687 2.686795 -0.088719 1.374720 -0.000000 30 H 16.822684 17.772706 17.710885 0.104451 1.241219 0.92180598E+01 0.92143562E+02 1.793980 1.690320 -0.954096 2.414723 0.998669 3.367369 8.987313 0.527170 1.162331 -0.738925 0.013898 0.002655 -0.029531 0.032745 0.001645 -0.000217 -0.001529 0.024380 0.041873 -0.019348 0.005310 0.014038 1.861236 2.054793 0.029533 -0.447937 1.386700 -0.027971 2.142215 -0.000000 31 H 14.529376 17.664594 17.731932 0.104992 1.200574 0.85976785E+01 0.84458305E+02 1.743540 1.620332 -1.018237 2.383508 0.998164 3.378855 8.939792 0.544486 1.145139 -0.741682 -0.017179 -0.002779 -0.032605 0.036959 0.001429 0.000816 0.001897 0.013324 0.053933 -0.015898 -0.002226 0.018124 1.823297 2.090569 0.033887 0.463126 1.330492 0.031985 2.048831 0.000000 32 H 14.557333 17.695141 21.672946 0.112473 1.226782 0.88166017E+01 0.86997703E+02 1.763944 1.638308 -1.027971 2.386306 0.998104 3.320933 8.754429 0.543724 1.141619 -0.743595 -0.017188 -0.001553 0.033402 0.037597 0.000149 -0.000440 -0.000747 0.012642 0.053402 -0.015240 -0.002588 0.017827 1.862317 2.068127 0.019105 -0.514220 1.356998 -0.016462 2.161827 0.000000 33 H 16.869400 17.751548 21.620329 0.110434 1.212531 0.90603285E+01 0.89937456E+02 1.754196 1.668035 -0.867592 2.461914 0.999230 3.267769 8.615958 0.535811 1.151589 -0.742614 0.016699 0.001615 0.031224 0.035446 0.000923 0.001558 0.000683 0.025689 0.041579 -0.019819 0.005644 0.014175 1.782709 1.908716 0.014841 0.301446 1.377557 0.014837 2.061855 0.000001 34 H 22.107613 22.868083 21.173084 0.108318 1.237869 0.95270006E+01 0.96094622E+02 1.800603 1.728047 -0.934739 2.427457 0.998868 3.367619 9.051607 0.516627 1.175401 -0.736288 0.003966 -0.015463 0.032525 0.036231 -0.003753 0.000817 -0.001135 -0.015907 0.048534 -0.016892 0.000599 0.016293 1.806650 1.450524 -0.005731 0.025803 1.853897 -0.213985 2.115527 0.000000 35 H 21.818198 25.218352 21.120467 0.110249 1.161892 0.81186340E+01 0.77979654E+02 1.665819 1.546597 -0.762149 2.511568 0.999712 3.136063 7.989206 0.577172 1.104848 -0.754475 -0.010524 0.020353 0.032642 0.039881 -0.003443 -0.007615 0.000878 -0.036248 0.038589 -0.026318 0.011227 0.015091 1.732868 1.377228 -0.070558 -0.123277 1.833925 0.489314 1.987451 0.000001 36 H 22.153979 26.297129 19.115759 0.098451 1.234966 0.86021617E+01 0.84366480E+02 1.778916 1.622313 -0.762265 2.504152 0.999646 3.294249 8.659589 0.544316 1.147342 -0.742617 0.007526 0.035833 -0.000206 0.036616 0.004051 -0.003685 -0.000386 -0.036080 0.034366 -0.024581 0.011374 0.013207 1.905600 1.477264 0.166667 0.015586 2.797169 0.018433 1.442367 0.000000 37 H 22.104992 25.124347 17.090004 0.118738 1.172234 0.82777507E+01 0.80146466E+02 1.701871 1.583979 -0.781775 2.510515 0.999646 3.129074 8.086017 0.556565 1.136627 -0.746792 -0.002082 0.021565 -0.035822 0.041864 -0.000110 0.001142 -0.002139 -0.040265 0.044118 -0.027517 0.011404 0.016112 1.745685 1.359741 0.007912 0.014594 1.751989 -0.440020 2.125326 0.000001 38 H 22.154033 22.717672 17.226808 0.106922 1.250480 0.95613869E+01 0.96667429E+02 1.822318 1.740606 -0.898600 2.444827 0.998933 3.379169 9.136147 0.509842 1.188260 -0.733232 0.002490 -0.020909 -0.033316 0.039413 -0.001736 -0.001043 0.000878 -0.030230 0.042017 -0.022244 0.008065 0.014180 1.839273 1.441118 0.003122 -0.010084 1.905688 0.388992 2.171013 -0.000000 39 H 20.265277 18.435493 10.323457 0.105274 1.225475 0.84922438E+01 0.83133633E+02 1.783295 1.621654 -0.857389 2.477032 0.999230 3.247513 8.566616 0.538799 1.161248 -0.739381 -0.039034 0.019644 -0.023337 0.049539 -0.014957 -0.001174 -0.003221 0.021859 0.002462 -0.019505 0.001381 0.018124 1.909237 2.093816 -0.284912 0.551792 1.503952 -0.229208 2.129943 0.000000 40 H 20.200883 18.416687 12.607035 0.129704 1.037961 0.72653441E+01 0.68041416E+02 1.552759 1.468984 -0.844490 2.487827 0.999493 3.058841 7.757080 0.587192 1.113805 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0.38826448E+03 0.89001455E+04 10.582793 6.695013 -0.042454 1.988205 0.999576 26.672521 76.457340 0.617206 0.432919 -1.050774 0.020364 0.058176 0.014754 0.063378 -0.007919 0.001448 0.011945 0.012073 -0.014292 -0.017840 0.004201 0.013639 15.093564 23.729386 7.489507 0.530969 16.099885 -0.476221 5.451421 0.000000 146 C 24.485293 14.093828 19.678761 -0.194849 37.587946 0.46092075E+03 0.11025069E+05 9.751467 7.153864 0.076207 1.975502 0.999763 30.964217 90.574049 0.614985 0.416377 -1.061398 0.009503 0.004344 0.013333 0.016940 -0.028585 -0.001993 0.004754 -0.010855 -0.064800 -0.022520 -0.017769 0.040289 11.728419 14.341285 2.187690 0.624714 15.878394 -0.617664 4.965578 -0.000001 147 C 25.420505 15.046861 19.680340 -0.196833 37.050488 0.44163314E+03 0.10461029E+05 9.652069 6.993906 0.075148 1.976326 0.999803 30.788561 89.890705 0.622564 0.415345 -1.061081 -0.009536 -0.009127 0.011609 0.017578 -0.029544 -0.003781 0.001325 0.020870 -0.028205 -0.026703 -0.009655 0.036357 11.831454 17.298353 2.294010 0.859557 13.262932 -0.387858 4.933076 -0.000000 148 C 24.807441 16.314596 19.645086 0.178150 41.457236 0.38354747E+03 0.87623275E+04 10.630945 6.641283 -0.002191 2.002239 0.999640 26.555550 75.912306 0.621713 0.431237 -1.052140 -0.054752 -0.017437 0.015841 0.059605 -0.003790 -0.001322 -0.000044 0.007531 -0.036422 -0.012225 0.000751 0.011475 15.178454 19.626422 7.921082 1.279203 20.344572 0.076787 5.564368 0.000000 149 C 25.458590 17.545667 19.654557 -0.090431 57.249652 0.48905767E+03 0.11761486E+05 12.747280 7.339928 -0.017461 1.983817 0.999184 28.578141 81.283656 0.616523 0.413100 -1.073550 0.034588 0.000090 0.013341 0.037071 -0.003031 -0.004559 -0.002587 0.100933 0.056682 -0.060098 0.018116 0.041982 19.545257 30.196840 0.820058 1.870359 21.738489 0.173276 6.700444 -0.000000 150 C 24.851387 18.805881 19.654557 0.178718 41.435130 0.39336349E+03 0.90389975E+04 10.623830 6.735002 -0.026434 1.993643 0.999572 26.660754 76.309843 0.616406 0.432427 -1.051943 -0.056576 0.019359 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24.672926 4.605342 6.460316 -0.373248 52.263556 0.62317512E+03 0.15833523E+05 11.826882 8.161609 -0.315207 1.895954 0.997052 30.799356 88.399520 0.601403 0.400842 -1.087778 0.072225 -0.058683 0.016002 0.094425 0.043840 0.011102 -0.008147 -0.027075 -0.110300 -0.046663 -0.017603 0.064266 16.130224 18.177846 3.861773 1.253720 23.455745 -1.441444 6.757081 -0.000001 384 N 21.787761 4.291346 6.466104 -0.369595 50.771822 0.60992701E+03 0.15404681E+05 11.550525 8.042052 -0.261925 1.910527 0.998155 30.648215 87.532488 0.609880 0.397637 -1.090614 -0.056467 -0.074151 0.011149 0.093868 -0.043044 -0.003013 -0.004847 0.013072 -0.095951 -0.035831 -0.023707 0.059538 15.362729 18.950405 -3.114457 -0.927947 20.816176 -1.667138 6.321607 -0.000001 385 N 22.026683 17.627001 10.064581 -0.174867 35.963859 0.44493795E+03 0.10298851E+05 9.119092 6.798029 0.111044 2.100709 0.996845 25.836405 68.732238 0.679390 0.389491 -1.105502 0.000097 -0.000132 0.129429 0.129430 -0.016300 0.000081 -0.000341 0.029880 -0.222555 -0.074186 0.014983 0.059203 12.010437 9.995715 -2.091517 0.000132 6.165923 0.000010 19.869672 0.000000 386 N 22.026686 17.626990 17.154197 -0.168024 32.061972 0.47541997E+03 0.11210875E+05 8.437620 7.096033 -0.029952 2.038143 0.998583 26.434969 71.451678 0.653972 0.397178 -1.097891 -0.000474 0.000017 -0.127955 0.127956 -0.015514 0.000468 0.000351 0.017961 -0.213671 -0.071227 0.017690 0.053538 9.656165 9.402670 -2.345033 0.001274 5.847640 -0.000237 13.718183 -0.000000 387 N 22.026680 17.627011 3.089671 -0.174873 35.963817 0.44493751E+03 0.10298835E+05 9.119071 6.798015 0.111063 2.100715 0.996845 25.836415 68.732174 0.679392 0.389490 -1.105503 0.000142 -0.000086 -0.129424 0.129424 -0.018679 -0.000341 0.000044 -0.023645 -0.222553 -0.074186 0.014987 0.059199 12.010408 6.565397 -2.396820 0.000012 9.596184 0.000127 19.869642 0.000000 388 N 9.182940 29.378326 22.308559 -0.168054 32.062412 0.47542811E+03 0.11211119E+05 8.437714 7.096108 -0.029985 2.038130 0.998583 26.435172 71.452476 0.653966 0.397179 -1.097890 -0.000049 0.000483 0.127937 0.127938 -0.016857 0.000318 0.000503 -0.012187 -0.213675 -0.071229 0.017692 0.053537 9.656281 6.289811 -2.622132 -0.000341 8.960654 0.001248 13.718378 -0.000000 389 N 10.228885 17.626991 16.243923 -0.174867 35.963859 0.44493795E+03 0.10298851E+05 9.119092 6.798029 0.111044 2.100709 0.996845 25.836405 68.732238 0.679390 0.389491 -1.105502 -0.000097 0.000132 -0.129429 0.129430 -0.016300 0.000081 -0.000341 0.029880 -0.222555 -0.074186 0.014983 0.059203 12.010437 9.995715 -2.091517 0.000132 6.165923 0.000010 19.869672 0.000000 390 N 10.228882 17.627002 9.154307 -0.168024 32.061973 0.47541997E+03 0.11210875E+05 8.437620 7.096033 -0.029952 2.038143 0.998583 26.434969 71.451678 0.653972 0.397178 -1.097891 0.000474 -0.000017 0.127955 0.127956 -0.015514 0.000468 0.000351 0.017961 -0.213671 -0.071227 0.017690 0.053538 9.656164 9.402670 -2.345033 0.001274 5.847640 -0.000237 13.718183 -0.000000 391 N 10.228888 17.626981 23.218833 -0.174873 35.963818 0.44493752E+03 0.10298835E+05 9.119071 6.798015 0.111063 2.100715 0.996845 25.836415 68.732175 0.679392 0.389490 -1.105503 -0.000142 0.000086 0.129424 0.129424 -0.018679 -0.000341 0.000044 -0.023645 -0.222553 -0.074186 0.014987 0.059199 12.010408 6.565398 -2.396820 0.000012 9.596184 0.000127 19.869643 0.000001 392 N 23.072628 5.875666 3.999945 -0.168054 32.062412 0.47542811E+03 0.11211119E+05 8.437714 7.096108 -0.029985 2.038130 0.998583 26.435172 71.452476 0.653966 0.397179 -1.097890 0.000049 -0.000483 -0.127937 0.127938 -0.016857 0.000318 0.000503 -0.012187 -0.213675 -0.071229 0.017692 0.053537 9.656281 6.289811 -2.622132 -0.000341 8.960654 0.001248 13.718378 -0.000000 393 O 8.218403 17.546371 20.830547 -0.558644 36.781178 0.52417471E+03 0.12538197E+05 8.863074 7.085080 0.274200 2.134232 0.998119 27.655459 72.833582 0.713021 0.359124 -1.137358 0.000420 -0.004554 -0.027242 0.027624 0.000142 0.061074 0.001939 -0.080351 -0.046937 -0.085652 0.037415 0.048237 11.430783 16.903087 0.141750 5.788595 6.117322 0.089850 11.271940 0.000000 394 O 8.227560 17.536268 18.599586 -0.565891 38.082523 0.53996490E+03 0.13012179E+05 9.081173 7.201047 0.236985 2.122822 0.997384 27.804799 73.501024 0.705772 0.360128 -1.136556 0.002267 -0.004227 0.029101 0.029494 -0.000909 -0.065336 -0.004608 -0.071432 -0.027166 -0.086495 0.039125 0.047370 11.558227 17.179557 0.132451 -5.347524 6.159262 -0.091315 11.335861 0.000000 395 O 12.239372 17.707599 20.830547 -0.558081 36.774385 0.52405159E+03 0.12534512E+05 8.862004 7.084276 0.277713 2.135130 0.998105 27.652463 72.823467 0.713057 0.359127 -1.137356 -0.000443 0.004670 -0.027514 0.027911 0.000682 -0.061312 -0.001846 -0.080701 -0.046628 -0.085965 0.037520 0.048445 11.429366 16.901138 0.141780 -5.787560 6.116582 -0.089819 11.270378 0.000000 396 O 12.230213 17.717708 18.599586 -0.565812 38.085226 0.54000510E+03 0.13013328E+05 9.081376 7.201161 0.236187 2.122502 0.997416 27.805796 73.503038 0.705793 0.360113 -1.136574 -0.002382 0.004025 0.029405 0.029775 -0.001626 0.064943 0.004289 -0.071354 -0.023637 -0.085965 0.039037 0.046928 11.558588 17.180500 0.132491 5.347698 6.159356 0.091311 11.335908 0.000000 397 O 10.130941 19.636703 18.632209 -0.558648 36.781626 0.52418176E+03 0.12538417E+05 8.863173 7.085149 0.274204 2.134234 0.998120 27.655554 72.834150 0.713014 0.359126 -1.137355 0.004571 -0.000014 0.027238 0.027619 0.007235 -0.003484 0.061008 0.079039 -0.046941 -0.085655 0.037418 0.048237 11.430926 6.177121 -0.812934 -0.423689 16.843586 5.773849 11.272073 0.000000 398 O 10.141820 19.628474 20.863170 -0.565893 38.082390 0.53996292E+03 0.13012116E+05 9.081146 7.201029 0.236997 2.122827 0.997384 27.804759 73.500827 0.705774 0.360128 -1.136557 0.004411 -0.001883 -0.029101 0.029493 0.005411 0.001202 -0.065487 0.070626 -0.027172 -0.086493 0.039124 0.047369 11.558188 6.222474 -0.842817 0.383152 17.116261 -5.334545 11.335830 0.000000 399 O 10.326831 15.617273 18.632209 -0.558080 36.774359 0.52405123E+03 0.12534501E+05 8.862000 7.084273 0.277745 2.135140 0.998105 27.652442 72.823400 0.713058 0.359127 -1.137356 -0.004690 0.000027 0.027515 0.027912 0.007801 0.003597 -0.061233 0.079191 -0.046617 -0.085964 0.037520 0.048444 11.429361 6.176310 -0.812819 0.423654 16.841410 -5.772731 11.270364 0.000000 400 O 10.315954 15.625496 20.863170 -0.565815 38.085308 0.54000652E+03 0.13013373E+05 9.081390 7.201172 0.236210 2.122508 0.997418 27.805850 73.503242 0.705792 0.360113 -1.136573 -0.004218 0.002012 -0.029407 0.029776 0.004700 -0.001486 0.065067 0.070810 -0.023646 -0.085965 0.039040 0.046926 11.558604 6.222585 -0.842817 -0.383139 17.117291 5.334741 11.335936 0.000000 401 O 24.037165 17.707621 5.477957 -0.558644 36.781179 0.52417471E+03 0.12538197E+05 8.863074 7.085080 0.274200 2.134232 0.998119 27.655459 72.833582 0.713021 0.359124 -1.137358 -0.000420 0.004554 0.027242 0.027624 0.000142 0.061074 0.001939 -0.080351 -0.046937 -0.085652 0.037415 0.048237 11.430783 16.903087 0.141750 5.788595 6.117322 0.089850 11.271940 0.000000 402 O 24.028008 17.717724 7.708918 -0.565891 38.082520 0.53996484E+03 0.13012177E+05 9.081172 7.201047 0.236985 2.122822 0.997384 27.804798 73.501020 0.705772 0.360128 -1.136556 -0.002267 0.004227 -0.029101 0.029494 -0.000909 -0.065336 -0.004608 -0.071432 -0.027166 -0.086495 0.039125 0.047370 11.558226 17.179556 0.132451 -5.347524 6.159262 -0.091315 11.335861 0.000000 403 O 20.016196 17.546393 5.477957 -0.558081 36.774385 0.52405159E+03 0.12534512E+05 8.862004 7.084276 0.277713 2.135130 0.998105 27.652463 72.823467 0.713057 0.359127 -1.137356 0.000443 -0.004670 0.027514 0.027911 0.000682 -0.061312 -0.001846 -0.080701 -0.046628 -0.085965 0.037520 0.048445 11.429366 16.901138 0.141780 -5.787560 6.116582 -0.089819 11.270378 0.000000 404 O 20.025355 17.536284 7.708918 -0.565812 38.085226 0.54000508E+03 0.13013328E+05 9.081376 7.201161 0.236187 2.122502 0.997416 27.805795 73.503037 0.705793 0.360113 -1.136574 0.002382 -0.004025 -0.029405 0.029775 -0.001626 0.064943 0.004289 -0.071354 -0.023637 -0.085965 0.039037 0.046928 11.558589 17.180501 0.132491 5.347699 6.159356 0.091311 11.335908 0.000000 405 O 22.124627 15.617289 7.676295 -0.558648 36.781625 0.52418175E+03 0.12538416E+05 8.863173 7.085149 0.274204 2.134234 0.998120 27.655554 72.834149 0.713014 0.359126 -1.137355 -0.004571 0.000014 -0.027238 0.027619 0.007235 -0.003484 0.061008 0.079039 -0.046941 -0.085655 0.037418 0.048237 11.430926 6.177121 -0.812934 -0.423689 16.843585 5.773848 11.272072 0.000000 406 O 22.113748 15.625518 5.445334 -0.565893 38.082389 0.53996290E+03 0.13012116E+05 9.081146 7.201029 0.236997 2.122827 0.997384 27.804759 73.500826 0.705774 0.360128 -1.136557 -0.004411 0.001883 0.029101 0.029493 0.005411 0.001202 -0.065487 0.070626 -0.027172 -0.086493 0.039124 0.047369 11.558188 6.222474 -0.842817 0.383152 17.116260 -5.334545 11.335829 0.000000 407 O 21.928737 19.636719 7.676295 -0.558080 36.774358 0.52405121E+03 0.12534500E+05 8.862000 7.084273 0.277745 2.135140 0.998105 27.652442 72.823399 0.713058 0.359127 -1.137356 0.004690 -0.000027 -0.027515 0.027912 0.007801 0.003597 -0.061233 0.079191 -0.046617 -0.085964 0.037520 0.048444 11.429361 6.176309 -0.812819 0.423654 16.841409 -5.772731 11.270364 0.000000 408 O 21.939614 19.628496 5.445334 -0.565815 38.085308 0.54000652E+03 0.13013373E+05 9.081390 7.201172 0.236210 2.122508 0.997418 27.805850 73.503242 0.705792 0.360113 -1.136573 0.004218 -0.002012 0.029407 0.029776 0.004700 -0.001486 0.065067 0.070810 -0.023646 -0.085965 0.039040 0.046926 11.558604 6.222585 -0.842817 -0.383139 17.117291 5.334741 11.335936 0.000000 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000004 The total net atomic charge of the unit cell is 0.000010 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= 2696436 The rms potential error without charges in kcal/mol is= 4.76224 The rms potential error with partial charges in kcal/mol is= 0.58348 The RRMSE value at monopole order= 0.12252 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.58885 The RRMSE value at monopole order with cloud penetration is= 0.12365 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.30304 The RRMSE value at dipole order= 0.06363 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.29937 The RRMSE value at dipole order with cloud penetration= 0.06286 ****************************************************** 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.