404 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 14.608000 0.000000 0.000000 }, { 0.000000 18.041000 0.000000 }, { -0.002164 0.000000 24.803000 }] Zn 7.881659 1.165268 21.095944 0.840655 Zn 7.392878 4.624630 21.059483 1.066015 Zn 6.843031 8.117007 21.085278 0.842241 Zn 0.578741 7.855232 8.694444 0.840655 Zn 0.089960 4.395870 8.657983 1.066015 Zn 14.148113 0.903493 8.683778 0.842241 Zn 14.027095 10.185768 16.108556 0.840655 Zn 14.515876 13.645130 16.145017 1.066015 Zn 0.457723 17.137507 16.119222 0.842241 Zn 6.724177 16.875732 3.707056 0.840655 Zn 7.212958 13.416370 3.743517 1.066015 Zn 7.762805 9.923993 3.717722 0.842241 H 7.097487 17.018075 22.940295 0.098646 H 6.822852 14.710631 22.989901 0.133654 H 8.120379 14.622231 19.125593 0.129864 H 8.351178 16.904417 19.209923 0.104578 H 7.651132 10.306823 22.915492 0.098708 H 7.949132 12.599834 22.952696 0.129893 H 6.532487 12.744162 19.157837 0.124859 H 6.265155 10.438523 19.224805 0.101041 H 12.163771 1.690442 20.303736 0.115252 H 14.356440 2.498679 20.204524 0.104533 H 13.148212 5.987808 21.886167 0.115641 H 10.955543 5.177767 21.982899 0.122570 H 0.280099 6.839343 21.035424 0.112053 H 2.442090 7.662013 20.961015 0.113118 H 3.878083 3.907681 20.648497 0.122602 H 1.716083 3.056145 20.829559 0.114559 H 5.475863 0.476282 24.497923 0.115227 H 4.177746 0.474478 1.624597 0.116868 H 3.821331 4.517466 1.396409 0.115088 H 5.052256 4.497621 24.202767 0.122589 H 2.287375 0.645868 2.728330 0.111585 H 1.144852 0.544838 4.762176 0.112956 H 2.640623 4.158450 5.766698 0.120732 H 3.686737 4.315407 3.693167 0.109033 H 4.903787 0.801020 18.101229 0.112284 H 3.511807 0.808237 16.245965 0.109042 H 5.053050 4.364118 15.102547 0.112784 H 6.393897 4.409220 17.019819 0.121557 H 3.257813 0.478086 14.122828 0.118733 H 1.915503 0.366232 12.225399 0.115168 H 1.779663 4.402004 12.064179 0.120533 H 3.162877 4.524683 13.929365 0.112322 H 14.402569 10.043425 10.538795 0.098646 H 14.127934 12.350869 10.588401 0.133654 H 0.817461 12.439269 6.724093 0.129864 H 1.048260 10.157083 6.808424 0.104578 H 0.348214 16.754677 10.513992 0.098708 H 0.646214 14.461666 10.551196 0.129893 H 13.837569 14.317338 6.756337 0.124859 H 13.570237 16.622977 6.823305 0.101041 H 4.860853 7.330058 7.902236 0.115252 H 7.053522 6.521822 7.803024 0.104533 H 5.845294 3.032692 9.484667 0.115641 H 3.652625 3.842733 9.581399 0.122570 H 7.585181 2.181157 8.633924 0.112053 H 9.747172 1.358487 8.559515 0.113118 H 11.183165 5.112819 8.246998 0.122602 H 9.021165 5.964355 8.428059 0.114559 H 12.780945 8.544218 12.096423 0.115227 H 11.480664 8.546022 14.026097 0.116868 H 11.124249 4.503034 13.797909 0.115088 H 12.357338 4.522879 11.801267 0.122589 H 9.590293 8.374632 15.129830 0.111585 H 8.447770 8.475662 17.163676 0.112956 H 9.943541 4.862050 18.168197 0.120732 H 10.989655 4.705093 16.094667 0.109033 H 12.208869 8.219480 5.699729 0.112284 H 10.816889 8.212263 3.844465 0.109042 H 12.358132 4.656382 2.701047 0.112784 H 13.698979 4.611280 4.618319 0.121557 H 10.562895 8.542414 1.721328 0.118733 H 9.218421 8.654268 24.626899 0.115168 H 9.082581 4.618496 24.465679 0.120533 H 10.467959 4.495817 1.527865 0.112321 H 0.203267 7.997575 14.264205 0.098646 H 0.477902 5.690131 14.214599 0.133654 H 13.788375 5.601731 18.078907 0.129864 H 13.557576 7.883917 17.994577 0.104578 H 14.257622 1.286323 14.289008 0.098708 H 13.959622 3.579334 14.251804 0.129893 H 0.768267 3.723662 18.046663 0.124859 H 1.035599 1.418023 17.979695 0.101041 H 9.744983 10.710942 16.900764 0.115252 H 7.552314 11.519178 16.999976 0.104533 H 8.760542 15.008308 15.318333 0.115641 H 10.953211 14.198267 15.221601 0.122570 H 7.020655 15.859843 16.169076 0.112053 H 4.858664 16.682513 16.243485 0.113118 H 3.422671 12.928181 16.556003 0.122602 H 5.584671 12.076645 16.374941 0.114559 H 1.824891 9.496782 12.706577 0.115227 H 3.125172 9.494978 10.776903 0.116868 H 3.481587 13.537966 11.005091 0.115088 H 2.248498 13.518121 13.001733 0.122589 H 5.015543 9.666368 9.673170 0.111585 H 6.158066 9.565338 7.639324 0.112956 H 4.662295 13.178950 6.634803 0.120732 H 3.616181 13.335907 8.708333 0.109033 H 2.396967 9.821520 19.103271 0.112284 H 3.788947 9.828737 20.958535 0.109042 H 2.247704 13.384618 22.101953 0.112784 H 0.906857 13.429720 20.184681 0.121557 H 4.042941 9.498587 23.081672 0.118733 H 5.387415 9.386732 0.176101 0.115168 H 5.523255 13.422504 0.337321 0.120533 H 4.137877 13.545183 23.275135 0.112321 H 7.508349 1.022925 1.862705 0.098646 H 7.782984 3.330369 1.813099 0.133654 H 6.485457 3.418770 5.677407 0.129864 H 6.254658 1.136583 5.593077 0.104578 H 6.954704 7.734177 1.887508 0.098708 H 6.656704 5.441166 1.850304 0.129893 H 8.073349 5.296838 5.645163 0.124859 H 8.340681 7.602477 5.578195 0.101041 H 2.442065 16.350558 4.499264 0.115252 H 0.249396 15.542322 4.598476 0.104533 H 1.457624 12.053192 2.916833 0.115641 H 3.650293 12.863233 2.820101 0.122570 H 14.325737 11.201657 3.767576 0.112053 H 12.163746 10.378987 3.841985 0.113118 H 10.727753 14.133319 4.154503 0.122602 H 12.889753 14.984855 3.973441 0.114559 H 9.129973 17.564718 0.305077 0.115227 H 10.428090 17.566522 23.178403 0.116868 H 10.784505 13.523534 23.406591 0.115088 H 9.553580 13.543379 0.600233 0.122589 H 12.318461 17.395132 22.074670 0.111585 H 13.460984 17.496162 20.040824 0.112956 H 11.965213 13.882549 19.036303 0.120732 H 10.919099 13.725593 21.109833 0.109033 H 9.702049 17.239980 6.701771 0.112284 H 11.094029 17.232763 8.557035 0.109042 H 9.552786 13.676882 9.700453 0.112784 H 8.211939 13.631780 7.783181 0.121557 H 11.348023 17.562914 10.680172 0.118733 H 12.690333 17.674768 12.577601 0.115168 H 12.826173 13.638996 12.738821 0.120533 H 11.442959 13.516317 10.873635 0.112321 C 7.313752 16.512927 22.165945 0.102798 C 7.136993 15.140007 22.201661 -0.178821 C 7.432174 14.398703 21.057499 0.111168 C 7.904111 15.093101 19.922266 -0.174583 C 8.045804 16.446176 19.983777 0.106283 C 7.423314 10.811971 22.142878 0.102927 C 7.600068 12.177675 22.175122 -0.176972 C 7.262721 12.930165 21.060227 0.113334 C 6.764686 12.260664 19.942604 -0.174995 C 6.614219 10.884135 19.987746 0.099862 C 9.950577 2.839653 21.244514 0.598953 C 11.348571 3.357430 21.145302 -0.030246 C 12.360951 2.565430 20.618982 -0.098919 C 13.668373 3.052537 20.553254 -0.163902 C 13.976563 4.343912 20.995243 0.065845 C 12.952494 5.120036 21.550583 -0.152280 C 11.645072 4.634733 21.615815 -0.079772 C 0.766557 4.860245 20.905209 0.063886 C 1.010505 6.234970 20.965976 -0.153847 C 2.294552 6.723881 20.926539 -0.099111 C 3.375552 5.863325 20.837992 -0.025301 C 3.144752 4.503034 20.756391 -0.081820 C 1.856320 3.996082 20.830552 -0.153769 C 4.780844 6.379298 20.804260 0.600957 C 6.219546 2.477029 22.931366 0.604238 C 5.379478 2.496874 24.170524 -0.031480 C 5.128866 1.291736 0.033732 -0.107485 C 4.369149 1.295344 1.186576 -0.149526 C 3.876813 2.496874 1.720584 0.071247 C 4.145659 3.694797 1.047431 -0.155570 C 4.887146 3.685776 24.666584 -0.095672 C 3.124389 2.471617 3.008108 0.073441 C 2.353057 1.369312 3.340716 -0.146818 C 1.675140 1.304364 4.552343 -0.100366 C 1.777318 2.350742 5.446491 -0.026688 C 2.551569 3.453047 5.136701 -0.086626 C 3.194428 3.534232 3.916146 -0.158711 C 1.113998 2.242496 6.788085 0.606316 C 6.674202 2.558214 18.962886 0.606250 C 5.806592 2.587079 17.752499 -0.030868 C 4.934517 1.533485 17.496780 -0.101915 C 4.115105 1.528073 16.385606 -0.158301 C 4.173617 2.574451 15.469135 0.073099 C 5.020859 3.640674 15.716173 -0.154874 C 5.830043 3.664127 16.853887 -0.087204 C 3.330842 2.514915 14.239402 0.075176 C 2.958385 1.279107 13.709114 -0.144496 C 2.152121 1.214159 12.581570 -0.101812 C 1.690562 2.354351 11.974392 -0.037592 C 2.079090 3.604592 12.484590 -0.099852 C 2.895580 3.674952 13.597749 -0.158862 C 0.774743 2.293011 10.798978 0.603758 C 0.010834 10.548573 9.764445 0.102798 C 14.442075 11.921493 9.800161 -0.178821 C 0.129256 12.662797 8.655999 0.111168 C 0.601193 11.968399 7.520766 -0.174583 C 0.742886 10.615324 7.582277 0.106283 C 0.120396 16.249529 9.741378 0.102927 C 0.297150 14.883825 9.773622 -0.176972 C 14.567803 14.131335 8.658727 0.113334 C 14.069768 14.800836 7.541104 -0.174995 C 13.919301 16.177365 7.586246 0.099862 C 2.647659 6.180847 8.843014 0.598953 C 4.045653 5.663070 8.743802 -0.030246 C 5.058033 6.455070 8.217482 -0.098919 C 6.365455 5.967963 8.151754 -0.163902 C 6.673645 4.676588 8.593743 0.065845 C 5.649576 3.900464 9.149083 -0.152280 C 4.342154 4.385767 9.214315 -0.079772 C 8.071639 4.160255 8.503709 0.063886 C 8.315587 2.785530 8.564476 -0.153847 C 9.599634 2.296619 8.525039 -0.099111 C 10.680634 3.157175 8.436492 -0.025301 C 10.449834 4.517466 8.354891 -0.081820 C 9.161402 5.024419 8.429052 -0.153769 C 12.085926 2.641202 8.402760 0.600957 C 13.524628 6.543471 10.529866 0.604238 C 12.684560 6.523626 11.769024 -0.031480 C 12.431784 7.728764 12.435232 -0.107485 C 11.672067 7.725156 13.588076 -0.149526 C 11.179731 6.523626 14.122084 0.071247 C 11.448577 5.325703 13.448931 -0.155570 C 12.192228 5.334724 12.265084 -0.095672 C 10.427307 6.548883 15.409608 0.073441 C 9.655975 7.651188 15.742216 -0.146818 C 8.978058 7.716136 16.953843 -0.100366 C 9.080236 6.669758 17.847991 -0.026688 C 9.854487 5.567453 17.538201 -0.086626 C 10.497346 5.486268 16.317646 -0.158711 C 8.416916 6.778004 19.189585 0.606316 C 13.979284 6.462286 6.561386 0.606250 C 13.111674 6.433421 5.350999 -0.030868 C 12.239599 7.487015 5.095280 -0.101915 C 11.420187 7.492427 3.984106 -0.158301 C 11.478699 6.446049 3.067635 0.073099 C 12.325941 5.379826 3.314673 -0.154874 C 13.135125 5.356373 4.452387 -0.087204 C 10.635924 6.505585 1.837902 0.075176 C 10.263467 7.741393 1.307614 -0.144496 C 9.457203 7.806341 0.180070 -0.101812 C 8.993480 6.666150 24.375892 -0.037592 C 9.384172 5.415908 0.083090 -0.099852 C 10.200662 5.345548 1.196249 -0.158862 C 8.077661 6.727489 23.200478 0.603758 C -0.012998 7.492427 15.038555 0.102798 C 0.163761 6.119507 15.002839 -0.178821 C 14.476580 5.378203 16.147001 0.111168 C 14.004643 6.072601 17.282234 -0.174583 C 13.862950 7.425676 17.220723 0.106283 C 14.485440 1.791471 15.061622 0.102927 C 14.308686 3.157175 15.029378 -0.176972 C 0.038033 3.909665 16.144273 0.113334 C 0.536068 3.240164 17.261896 -0.174995 C 0.686535 1.863635 17.216754 0.099862 C 11.958177 11.860153 15.959986 0.598953 C 10.560183 12.377930 16.059198 -0.030246 C 9.547803 11.585930 16.585518 -0.098919 C 8.240381 12.073037 16.651246 -0.163902 C 7.932191 13.364412 16.209257 0.065845 C 8.956260 14.140536 15.653917 -0.152280 C 10.263682 13.655233 15.588686 -0.079772 C 6.534197 13.880745 16.299291 0.063886 C 6.290249 15.255470 16.238524 -0.153847 C 5.006202 15.744381 16.277961 -0.099111 C 3.925202 14.883825 16.366508 -0.025301 C 4.156002 13.523534 16.448109 -0.081820 C 5.444434 13.016582 16.373948 -0.153769 C 2.519910 15.399798 16.400240 0.600957 C 1.081208 11.497529 14.273134 0.604238 C 1.921276 11.517374 13.033976 -0.031480 C 2.174052 10.312236 12.367768 -0.107485 C 2.933769 10.315844 11.214924 -0.149526 C 3.426105 11.517374 10.680916 0.071246 C 3.157259 12.715297 11.354069 -0.155570 C 2.413608 12.706276 12.537916 -0.095672 C 4.178529 11.492117 9.393392 0.073441 C 4.949861 10.389812 9.060784 -0.146818 C 5.627778 10.324864 7.849157 -0.100366 C 5.525600 11.371242 6.955009 -0.026688 C 4.751349 12.473547 7.264799 -0.086626 C 4.108490 12.554732 8.485354 -0.158711 C 6.188920 11.262996 5.613415 0.606316 C 0.626552 11.578714 18.241614 0.606250 C 1.494162 11.607579 19.452001 -0.030868 C 2.366237 10.553985 19.707720 -0.101915 C 3.185649 10.548573 20.818894 -0.158301 C 3.127137 11.594951 21.735365 0.073099 C 2.279895 12.661174 21.488327 -0.154874 C 1.470711 12.684627 20.350613 -0.087204 C 3.969912 11.535415 22.965098 0.075176 C 4.342369 10.299607 23.495386 -0.144496 C 5.148633 10.234659 24.622930 -0.101812 C 5.612356 11.374850 0.427108 -0.037592 C 5.221664 12.625092 24.719910 -0.099852 C 4.405174 12.695452 23.606751 -0.158862 C 6.528175 11.313511 1.602522 0.603758 C 7.292084 1.528073 2.637055 0.102798 C 7.468843 2.900993 2.601339 -0.178821 C 7.173662 3.642297 3.745501 0.111168 C 6.701725 2.947899 4.880734 -0.174583 C 6.560032 1.594824 4.819223 0.106283 C 7.182522 7.229029 2.660122 0.102927 C 7.005768 5.863325 2.627878 -0.176972 C 7.343115 5.110835 3.742773 0.113334 C 7.841150 5.780336 4.860396 -0.174995 C 7.991617 7.156865 4.815254 0.099862 C 4.655259 15.201347 3.558486 0.598953 C 3.257265 14.683570 3.657698 -0.030246 C 2.244885 15.475570 4.184018 -0.098919 C 0.937463 14.988463 4.249746 -0.163902 C 0.629273 13.697088 3.807757 0.065845 C 1.653342 12.920964 3.252417 -0.152280 C 2.960764 13.406267 3.187186 -0.079772 C 13.839279 13.180755 3.897791 0.063886 C 13.595331 11.806030 3.837024 -0.153847 C 12.311284 11.317119 3.876461 -0.099111 C 11.230284 12.177675 3.965008 -0.025301 C 11.461084 13.537966 4.046609 -0.081820 C 12.749516 14.044918 3.972448 -0.153769 C 9.824992 11.661702 3.998740 0.600957 C 8.386290 15.563971 1.871634 0.604238 C 9.226358 15.544126 0.632476 -0.031480 C 9.479134 16.749264 -0.033732 -0.107485 C 10.236687 16.745656 23.616424 -0.149526 C 10.729023 15.544126 23.082416 0.071246 C 10.460177 14.346203 23.755569 -0.155570 C 9.718690 14.355224 0.136416 -0.095672 C 11.481447 15.569383 21.794892 0.073441 C 12.252779 16.671688 21.462284 -0.146818 C 12.930696 16.736636 20.250657 -0.100366 C 12.828518 15.690258 19.356509 -0.026688 C 12.054267 14.587953 19.666299 -0.086626 C 11.411408 14.506768 20.886854 -0.158711 C 13.491838 15.798504 18.014915 0.606316 C 7.931634 15.482786 5.840114 0.606250 C 8.799244 15.453921 7.050501 -0.030868 C 9.671319 16.507515 7.306220 -0.101915 C 10.490731 16.512927 8.417394 -0.158301 C 10.432219 15.466549 9.333865 0.073099 C 9.584977 14.400326 9.086827 -0.154874 C 8.775793 14.376873 7.949113 -0.087204 C 11.274994 15.526085 10.563598 0.075176 C 11.647451 16.761893 11.093886 -0.144496 C 12.453715 16.826841 12.221430 -0.101812 C 12.915274 15.686649 12.828608 -0.037592 C 12.526746 14.436408 12.318410 -0.099852 C 11.710256 14.366048 11.205251 -0.158862 C 13.831093 15.747989 14.004022 0.603758 N 7.773998 17.163125 21.089247 -0.212996 N 6.941345 10.157624 21.064692 -0.214369 N 0.471080 9.898375 8.687747 -0.212996 N 14.246427 16.903876 8.663192 -0.214369 N 14.134756 8.142625 16.115253 -0.212996 N 0.359409 1.137124 16.139808 -0.214369 N 6.831838 0.877875 3.713753 -0.212996 N 7.664491 7.883376 3.738308 -0.214369 O 9.752087 1.645880 20.864780 -0.549075 O 9.063389 3.567608 21.746030 -0.586173 O 4.971301 7.594720 21.158695 -0.559120 O 5.691544 5.637993 20.378641 -0.571792 O 6.992322 1.471785 22.792717 -0.565603 O 6.080113 3.399105 22.090296 -0.566096 O 0.366054 1.229133 6.960218 -0.562565 O 1.365471 3.096196 7.674792 -0.578519 O 6.742808 1.451759 19.554437 -0.559525 O 7.323209 3.589077 19.266226 -0.574926 O 0.652083 1.153542 10.257281 -0.562833 O 0.183150 3.326400 10.433878 -0.573874 O 2.449169 7.374620 8.463280 -0.549075 O 1.760471 5.452892 9.344530 -0.586174 O 12.276383 1.425780 8.757195 -0.559120 O 12.996626 3.382507 7.977141 -0.571792 O 14.297404 7.548715 10.391217 -0.565603 O 13.385195 5.621395 9.688796 -0.566096 O 7.668972 7.791367 19.361718 -0.562565 O 8.668389 5.924304 20.076292 -0.578519 O 14.047890 7.568741 7.152937 -0.559525 O 0.020291 5.431423 6.864726 -0.574926 O 7.955001 7.866958 22.658781 -0.562833 O 7.486068 5.694100 22.835378 -0.573874 O 12.156667 10.666380 16.339720 -0.549075 O 12.845365 12.588108 15.458470 -0.586174 O 2.329453 16.615220 16.045805 -0.559120 O 1.609210 14.658493 16.825859 -0.571792 O 0.308432 10.492285 14.411783 -0.565603 O 1.220641 12.419605 15.114204 -0.566096 O 6.936864 10.249633 5.441282 -0.562565 O 5.937447 12.116696 4.726708 -0.578519 O 0.557946 10.472259 17.650063 -0.559525 O -0.022455 12.609577 17.938274 -0.574926 O 6.650835 10.174042 2.144219 -0.562833 O 7.119768 12.346900 1.967622 -0.573875 O 4.853749 16.395120 3.938220 -0.549075 O 5.542447 14.473392 3.056970 -0.586173 O 9.634535 10.446280 3.644305 -0.559120 O 8.914292 12.403007 4.424359 -0.571792 O 7.613514 16.569215 2.010283 -0.565603 O 8.525723 14.641895 2.712704 -0.566096 O 14.239782 16.811867 17.842782 -0.562565 O 13.240365 14.944804 17.128208 -0.578519 O 7.863028 16.589241 5.248563 -0.559525 O 7.282627 14.451923 5.536774 -0.574926 O 13.953753 16.887458 14.545719 -0.562833 O 14.422686 14.714600 14.369122 -0.573874 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 7.881659 1.165268 21.095944 0.840655 93.688079 0.19260262E+04 0.61761875E+05 17.016842 14.438562 0.190291 1.919231 0.997530 47.004857 129.009442 0.470577 0.405898 -1.139203 -0.000094 0.042888 0.003262 0.043012 0.002114 -0.004117 0.002825 0.105460 0.178334 -0.082554 0.022603 0.059951 20.220906 17.857234 0.791777 0.421018 26.239933 -0.837483 16.565550 0.000001 2 Zn 7.392878 4.624630 21.059483 1.066015 79.443197 0.13662448E+04 0.40734172E+05 16.964408 13.559526 0.057523 1.896132 0.999710 44.222893 122.119625 0.407084 0.504652 -1.064884 0.001211 0.005737 0.003434 0.006795 0.013133 0.009222 -0.016441 0.172173 0.184805 -0.119500 0.051107 0.068392 20.920472 20.053400 0.296411 0.012960 21.990810 0.004609 20.717206 0.000001 3 Zn 6.843031 8.117007 21.085278 0.842241 94.170563 0.19211875E+04 0.61575454E+05 17.085710 14.426270 0.184399 1.917608 0.997568 46.990424 128.988203 0.470434 0.406228 -1.138834 -0.000509 -0.045340 -0.003605 0.045486 -0.001737 0.014872 -0.002681 0.106252 0.135972 -0.075867 0.021269 0.054597 20.542094 17.777045 0.598749 -0.221440 26.641204 0.814286 17.208034 0.000001 4 Zn 0.578741 7.855232 8.694444 0.840655 93.688080 0.19260263E+04 0.61761878E+05 17.016842 14.438563 0.190291 1.919231 0.997530 47.004858 129.009445 0.470577 0.405898 -1.139203 -0.000094 -0.042888 0.003262 0.043012 -0.002114 -0.004117 -0.002825 0.105460 0.178334 -0.082554 0.022603 0.059951 20.220906 17.857234 -0.791777 0.421018 26.239933 0.837484 16.565550 0.000001 5 Zn 0.089960 4.395870 8.657983 1.066015 79.443196 0.13662448E+04 0.40734173E+05 16.964408 13.559526 0.057523 1.896132 0.999710 44.222893 122.119624 0.407084 0.504652 -1.064884 0.001211 -0.005737 0.003434 0.006795 -0.013133 0.009222 0.016441 0.172173 0.184805 -0.119500 0.051107 0.068392 20.920471 20.053399 -0.296411 0.012959 21.990808 -0.004608 20.717206 0.000001 6 Zn 14.148113 0.903493 8.683778 0.842241 94.170562 0.19211875E+04 0.61575454E+05 17.085710 14.426269 0.184399 1.917608 0.997568 46.990424 128.988202 0.470434 0.406228 -1.138834 -0.000509 0.045340 -0.003605 0.045486 0.001737 0.014872 0.002681 0.106252 0.135972 -0.075867 0.021269 0.054597 20.542094 17.777044 -0.598749 -0.221440 26.641204 -0.814286 17.208033 0.000001 7 Zn 14.027095 10.185768 16.108556 0.840655 93.688079 0.19260262E+04 0.61761875E+05 17.016842 14.438562 0.190291 1.919231 0.997530 47.004857 129.009442 0.470577 0.405898 -1.139203 0.000094 0.042888 -0.003262 0.043012 -0.002114 -0.004117 -0.002825 0.105460 0.178334 -0.082554 0.022603 0.059951 20.220906 17.857234 -0.791778 0.421018 26.239933 0.837483 16.565550 0.000001 8 Zn 14.515876 13.645130 16.145017 1.066015 79.443195 0.13662448E+04 0.40734172E+05 16.964408 13.559526 0.057523 1.896132 0.999710 44.222893 122.119625 0.407084 0.504652 -1.064884 -0.001211 0.005737 -0.003434 0.006795 -0.013133 0.009222 0.016441 0.172173 0.184805 -0.119500 0.051107 0.068392 20.920471 20.053400 -0.296411 0.012959 21.990808 -0.004608 20.717205 0.000001 9 Zn 0.457723 17.137507 16.119222 0.842241 94.170566 0.19211876E+04 0.61575457E+05 17.085711 14.426270 0.184399 1.917608 0.997568 46.990425 128.988206 0.470434 0.406228 -1.138834 0.000509 -0.045340 0.003605 0.045486 0.001737 0.014872 0.002681 0.106252 0.135972 -0.075867 0.021269 0.054597 20.542094 17.777045 -0.598749 -0.221440 26.641205 -0.814286 17.208033 0.000001 10 Zn 6.724177 16.875732 3.707056 0.840655 93.688079 0.19260262E+04 0.61761875E+05 17.016842 14.438562 0.190291 1.919231 0.997530 47.004857 129.009441 0.470577 0.405898 -1.139203 0.000094 -0.042888 -0.003262 0.043012 0.002114 -0.004117 0.002825 0.105460 0.178334 -0.082554 0.022603 0.059951 20.220906 17.857234 0.791777 0.421018 26.239934 -0.837483 16.565550 0.000001 11 Zn 7.212958 13.416370 3.743517 1.066015 79.443196 0.13662448E+04 0.40734171E+05 16.964408 13.559526 0.057523 1.896132 0.999710 44.222893 122.119626 0.407084 0.504652 -1.064884 -0.001211 -0.005737 -0.003434 0.006795 0.013133 0.009222 -0.016441 0.172173 0.184805 -0.119500 0.051107 0.068392 20.920472 20.053400 0.296411 0.012959 21.990809 0.004609 20.717206 0.000001 12 Zn 7.762805 9.923993 3.717722 0.842241 94.170566 0.19211876E+04 0.61575458E+05 17.085711 14.426270 0.184399 1.917608 0.997568 46.990425 128.988206 0.470434 0.406228 -1.138834 0.000509 0.045340 0.003605 0.045486 -0.001737 0.014872 -0.002681 0.106252 0.135972 -0.075867 0.021269 0.054597 20.542094 17.777045 0.598749 -0.221440 26.641204 0.814286 17.208034 0.000001 13 H 7.097487 17.018075 22.940295 0.098646 1.140379 0.81084507E+01 0.79899952E+02 1.797640 1.656851 -1.082006 2.358209 0.996542 3.635794 10.209626 0.489596 1.269580 -0.710083 -0.012889 0.021776 0.043040 0.049928 0.004714 -0.012586 0.001050 -0.008597 0.037602 -0.017541 -0.000570 0.018111 1.882903 1.450119 -0.196193 -0.191975 2.063097 0.541129 2.135492 0.000000 14 H 6.822852 14.710631 22.989901 0.133654 1.004005 0.73458337E+01 0.71087091E+02 1.695982 1.616259 -1.093692 2.371703 0.996274 3.525051 10.023182 0.474618 1.333559 -0.696796 -0.012357 -0.013267 0.033332 0.037944 -0.000140 -0.012575 0.001847 -0.014074 0.031315 -0.017866 0.001626 0.016240 1.727583 1.461804 0.206442 -0.261788 1.782044 -0.334596 1.938903 0.000000 15 H 8.120379 14.622231 19.125593 0.129864 1.027006 0.75716609E+01 0.74149591E+02 1.748085 1.660686 -1.215758 2.311698 0.994649 3.659213 10.615837 0.457903 1.365889 -0.689643 0.011336 -0.017098 -0.030776 0.036987 0.000254 -0.010191 0.000604 -0.017170 0.013096 -0.015905 0.006356 0.009549 1.776827 1.438343 -0.041930 -0.145899 1.762505 0.422441 2.129632 -0.000000 16 H 8.351178 16.904417 19.209923 0.104578 1.257703 0.94148844E+01 0.94956420E+02 1.853530 1.744169 -0.769390 2.517871 0.999559 3.306059 8.969854 0.501191 1.211695 -0.728609 0.016938 0.021872 -0.042052 0.050336 0.004983 -0.011952 -0.002974 -0.018548 0.035117 -0.020240 0.002498 0.017741 1.884502 1.555854 0.151153 -0.225555 1.940879 -0.414158 2.156773 -0.000000 17 H 7.651132 10.306823 22.915492 0.098708 1.178790 0.84426486E+01 0.83944945E+02 1.830887 1.685582 -1.196685 2.304401 0.995445 3.651049 10.261726 0.488133 1.261979 -0.711933 0.014921 -0.021459 0.042647 0.050019 0.004676 0.014625 -0.001061 -0.008885 0.042622 -0.019470 -0.001386 0.020857 1.925827 1.477243 -0.184974 0.191001 2.125159 -0.568345 2.175078 0.000000 18 H 7.949132 12.599834 22.952696 0.129893 1.021079 0.75565293E+01 0.73743356E+02 1.719236 1.641750 -1.234946 2.301007 0.994505 3.626637 10.400784 0.469227 1.337590 -0.695341 0.013075 0.012135 0.032327 0.036922 -0.002053 0.012040 -0.002885 -0.015171 0.030093 -0.017835 0.001712 0.016123 1.746476 1.513408 0.220002 0.261611 1.775249 0.306753 1.950771 0.000000 19 H 6.532487 12.744162 19.157837 0.124859 1.107138 0.82151508E+01 0.82030515E+02 1.825063 1.718627 -1.325792 2.251618 0.993309 3.792402 11.075170 0.454954 1.348276 -0.692544 -0.010444 0.019383 -0.027514 0.035239 -0.000072 0.005725 -0.001112 -0.018008 0.005625 -0.012267 0.003924 0.008342 1.869494 1.485171 -0.054879 0.199060 1.818693 -0.434550 2.304617 -0.000000 20 H 6.265155 10.438523 19.224805 0.101041 1.251551 0.93497087E+01 0.94613219E+02 1.873709 1.756821 -0.803037 2.498589 0.999160 3.426960 9.468643 0.488950 1.237907 -0.721061 -0.019501 -0.023181 -0.040873 0.050875 0.006271 0.012842 0.003821 -0.017625 0.028698 -0.020064 0.002081 0.017983 1.916009 1.640420 0.174289 0.237098 1.921579 0.361109 2.186026 -0.000000 21 H 12.163771 1.690442 20.303736 0.115252 1.220898 0.89584339E+01 0.90118505E+02 1.853279 1.722286 -1.210889 2.302957 0.994983 3.611554 10.105256 0.490359 1.241681 -0.717087 -0.007750 -0.036575 -0.013659 0.039804 -0.002415 -0.001283 0.009910 -0.007911 -0.018295 -0.011426 -0.001449 0.012875 1.915691 1.708076 0.247819 -0.019939 2.558202 0.247820 1.480796 -0.000000 22 H 14.356440 2.498679 20.204524 0.104533 1.183728 0.87609002E+01 0.87590879E+02 1.808820 1.698937 -1.046370 2.370567 0.996603 3.616965 10.070293 0.495860 1.235484 -0.718400 0.024667 -0.025151 -0.011579 0.037082 -0.002377 -0.005379 0.009373 -0.003035 -0.042509 -0.018310 0.004266 0.014044 1.855862 2.171264 -0.206828 -0.300286 1.763125 0.210752 1.633195 -0.000000 23 H 13.148212 5.987808 21.886167 0.115641 1.134421 0.84227713E+01 0.82156616E+02 1.671524 1.601366 -0.941159 2.427787 0.998518 3.263988 8.551041 0.549998 1.141714 -0.743678 0.004192 0.034785 0.016885 0.038893 -0.001779 -0.004266 0.012625 -0.004959 -0.035609 -0.018363 0.002884 0.015479 1.676257 1.655864 0.242222 -0.025492 1.915301 0.243281 1.457606 -0.000001 24 H 10.955543 5.177767 21.982899 0.122570 1.107676 0.79451954E+01 0.78209878E+02 1.796805 1.667594 -1.081519 2.373206 0.996238 3.577888 10.175359 0.474069 1.312525 -0.701359 -0.031321 0.027045 0.012931 0.043355 -0.004932 -0.004460 0.008892 -0.005817 -0.040395 -0.016848 0.001020 0.015829 1.874969 2.261544 -0.373139 -0.378424 1.694093 0.255469 1.669269 -0.000000 25 H 0.280099 6.839343 21.035424 0.112053 1.192004 0.88949317E+01 0.88238756E+02 1.751312 1.664290 -0.913291 2.437703 0.998657 3.351323 8.948460 0.528741 1.167741 -0.737107 -0.025389 0.027000 0.004992 0.037397 -0.004785 -0.000751 0.001930 -0.008719 -0.055054 -0.018477 0.002703 0.015774 1.769295 2.166369 -0.243579 -0.055763 1.748438 0.003993 1.393080 -0.000001 26 H 2.442090 7.662013 20.961015 0.113118 1.099900 0.76949504E+01 0.74812089E+02 1.750392 1.609903 -1.182759 2.316092 0.995291 3.582991 9.981904 0.498787 1.263063 -0.711259 0.004900 0.038326 0.000891 0.038648 -0.001917 -0.004552 0.000223 -0.007712 -0.035907 -0.013316 0.002946 0.010370 1.827264 1.598767 0.309471 0.047744 2.564302 0.032866 1.318722 -0.000000 27 H 3.878083 3.907681 20.648497 0.122602 1.094360 0.79229544E+01 0.77923998E+02 1.779707 1.663617 -1.110118 2.355833 0.996511 3.580798 10.174013 0.475413 1.309938 -0.701816 0.032858 -0.027984 -0.004674 0.043412 -0.005959 -0.004820 0.003064 -0.010620 -0.048655 -0.017458 0.000666 0.016792 1.841161 2.319583 -0.431607 0.005405 1.754238 0.049269 1.449661 -0.000000 28 H 1.716083 3.056145 20.829559 0.114559 1.151320 0.85836009E+01 0.84408594E+02 1.716261 1.639220 -0.874422 2.459672 0.999003 3.286692 8.742095 0.530582 1.173913 -0.736020 -0.001324 -0.037368 0.004156 0.037621 -0.003580 -0.002256 -0.000481 -0.009486 -0.052866 -0.017877 0.003122 0.014755 1.731721 1.700855 0.222136 0.068178 2.097272 0.032110 1.397036 -0.000000 29 H 5.475863 0.476282 24.497923 0.115227 1.133014 0.81532419E+01 0.79764596E+02 1.740774 1.627285 -0.958836 2.420216 0.998343 3.402284 9.256417 0.514042 1.217946 -0.723676 0.013567 -0.037293 -0.011320 0.041267 -0.003167 -0.006052 -0.000112 -0.030972 -0.011439 -0.016721 -0.001004 0.017725 1.801360 1.555519 -0.329286 -0.254642 2.124726 0.330565 1.723836 0.000000 30 H 4.177746 0.474478 1.624597 0.116868 1.161660 0.85933981E+01 0.85731472E+02 1.815151 1.706360 -1.025649 2.392184 0.997224 3.529924 9.903498 0.483196 1.270596 -0.711479 -0.005720 -0.035699 0.014253 0.038862 -0.001588 -0.009081 0.000938 -0.025549 -0.012317 -0.017096 0.002031 0.015065 1.871179 1.601577 0.152017 -0.254495 2.185985 -0.409156 1.825974 -0.000000 31 H 3.821331 4.517466 1.396409 0.115088 1.178414 0.89294426E+01 0.88503204E+02 1.727771 1.661036 -0.931585 2.431981 0.998580 3.306723 8.772377 0.533343 1.158683 -0.739909 -0.015391 0.034635 0.009889 0.039170 -0.004843 -0.010738 -0.002588 -0.025573 -0.008232 -0.019545 0.004472 0.015073 1.730283 1.542155 -0.222032 -0.185911 1.956724 0.206485 1.691972 -0.000001 32 H 5.052256 4.497621 24.202767 0.122589 1.106858 0.80205683E+01 0.78480489E+02 1.744635 1.638645 -0.989001 2.412422 0.998088 3.407032 9.400610 0.498601 1.255440 -0.715145 0.005496 0.037459 -0.022615 0.044100 -0.003240 -0.008384 -0.004477 -0.028358 -0.016069 -0.018140 0.000318 0.017822 1.802415 1.485892 0.167425 -0.147487 2.054006 -0.448914 1.867347 -0.000000 33 H 2.287375 0.645868 2.728330 0.111585 1.288790 0.98280571E+01 0.10050459E+03 1.888161 1.782876 -1.006900 2.397282 0.997502 3.500114 9.659554 0.493835 1.212847 -0.726182 -0.004455 -0.029699 -0.022820 0.037718 0.010238 -0.004474 0.008610 -0.012834 0.011043 -0.017216 0.003314 0.013902 1.919235 1.610963 0.074211 -0.153341 2.127870 0.417498 2.018873 -0.000001 34 H 1.144852 0.544838 4.762176 0.112956 1.194690 0.86336739E+01 0.85717361E+02 1.803639 1.674158 -1.002096 2.397653 0.997800 3.488892 9.574908 0.506762 1.217387 -0.723464 -0.021962 -0.032947 0.007257 0.040256 0.012101 -0.001243 0.003542 -0.017771 -0.013896 -0.013542 -0.004094 0.017636 1.867343 1.741269 0.440383 -0.275188 2.228984 -0.169746 1.631775 -0.000000 35 H 2.640623 4.158450 5.766698 0.120732 1.113446 0.81726767E+01 0.80644492E+02 1.774680 1.671697 -1.037740 2.390291 0.997241 3.497006 9.807884 0.484076 1.282277 -0.708734 0.002274 0.032921 0.026746 0.042478 0.008689 -0.004359 0.007678 -0.021152 -0.006172 -0.016110 -0.000537 0.016647 1.817757 1.530034 0.015597 -0.093515 1.898771 0.517956 2.024465 -0.000000 36 H 3.686737 4.315407 3.693167 0.109033 1.221456 0.93224583E+01 0.94088780E+02 1.816666 1.732399 -0.991626 2.399975 0.997925 3.482398 9.549367 0.502692 1.207248 -0.726983 0.015353 0.032798 -0.004957 0.036551 0.009969 -0.006112 0.007006 -0.021925 0.003319 -0.018860 0.003094 0.015766 1.836011 1.827737 0.415926 -0.260374 1.977768 -0.174386 1.702529 0.000000 37 H 4.903787 0.801020 18.101229 0.112284 1.246907 0.94598295E+01 0.95546963E+02 1.823276 1.729981 -1.079078 2.361934 0.997299 3.447225 9.367130 0.511142 1.186399 -0.732281 -0.002825 -0.032809 0.024500 0.041045 0.010743 0.000822 -0.009103 -0.014536 -0.004026 -0.014542 -0.002451 0.016993 1.854409 1.545915 -0.008431 0.193675 2.080867 -0.392930 1.936446 0.000000 38 H 3.511807 0.808237 16.245965 0.109042 1.102154 0.79106922E+01 0.78425448E+02 1.824212 1.686106 -1.479483 2.167240 0.991916 3.980475 11.668709 0.458434 1.347679 -0.691055 -0.021835 -0.028473 -0.003267 0.036030 0.008335 0.005540 -0.008031 -0.000830 0.013534 -0.015258 0.005284 0.009974 1.906927 1.944129 0.466259 0.254932 2.148248 0.129678 1.628405 -0.000000 39 H 5.053050 4.364118 15.102547 0.112784 1.173470 0.87599543E+01 0.86274513E+02 1.710023 1.633889 -0.938348 2.426925 0.998522 3.296320 8.673061 0.544191 1.142811 -0.743617 0.004663 0.030107 -0.023013 0.038181 0.011869 0.007035 -0.007840 -0.015517 0.001157 -0.019433 0.004339 0.015094 1.714950 1.507172 0.071117 0.133689 1.784850 -0.396972 1.852828 -0.000001 40 H 6.393897 4.409220 17.019819 0.121557 1.115689 0.80310800E+01 0.78694195E+02 1.760263 1.643433 -0.991313 2.412539 0.998108 3.438491 9.527721 0.495651 1.261134 -0.713564 0.021960 0.034551 0.008431 0.041799 0.009037 0.005280 -0.004583 -0.018362 -0.008261 -0.015107 0.000527 0.014580 1.822918 1.921128 0.568601 0.237773 1.970502 0.168686 1.577124 -0.000001 41 H 3.257813 0.478086 14.122828 0.118733 1.200914 0.87985280E+01 0.88134501E+02 1.839440 1.713282 -1.083088 2.362688 0.996858 3.549944 9.919953 0.488755 1.251063 -0.715558 0.012077 -0.034744 0.014098 0.039392 -0.003634 0.010224 0.003173 -0.017413 -0.013443 -0.016591 0.004798 0.011793 1.910407 1.596477 -0.256789 0.289111 2.221272 -0.395291 1.913472 -0.000000 42 H 1.915503 0.366232 12.225399 0.115168 1.134294 0.81693482E+01 0.79800112E+02 1.731962 1.621373 -0.906145 2.444882 0.998869 3.354685 9.059916 0.519614 1.206728 -0.726820 -0.006736 -0.037283 -0.012994 0.040053 -0.000522 0.006294 0.001273 -0.028152 -0.026156 -0.015577 -0.002920 0.018497 1.793932 1.488057 0.248048 0.219395 2.172552 0.357755 1.721186 0.000000 43 H 1.779663 4.402004 12.064179 0.120533 1.085341 0.78663459E+01 0.76961095E+02 1.750234 1.643885 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7.585181 2.181157 8.633924 0.112053 1.192004 0.88949317E+01 0.88238756E+02 1.751312 1.664290 -0.913291 2.437703 0.998657 3.351323 8.948460 0.528741 1.167741 -0.737107 -0.025389 -0.027000 0.004992 0.037397 0.004785 -0.000751 -0.001930 -0.008719 -0.055054 -0.018477 0.002703 0.015774 1.769295 2.166369 0.243579 -0.055763 1.748438 -0.003993 1.393080 -0.000001 58 H 9.747172 1.358487 8.559515 0.113118 1.099900 0.76949504E+01 0.74812089E+02 1.750392 1.609903 -1.182759 2.316092 0.995291 3.582991 9.981904 0.498787 1.263063 -0.711259 0.004900 -0.038326 0.000891 0.038648 0.001917 -0.004552 -0.000223 -0.007712 -0.035907 -0.013316 0.002946 0.010370 1.827264 1.598767 -0.309471 0.047744 2.564302 -0.032866 1.318722 -0.000000 59 H 11.183165 5.112819 8.246998 0.122602 1.094360 0.79229535E+01 0.77923988E+02 1.779707 1.663617 -1.110118 2.355833 0.996511 3.580798 10.174013 0.475413 1.309938 -0.701816 0.032858 0.027984 -0.004674 0.043412 0.005959 -0.004820 -0.003064 -0.010620 -0.048655 -0.017458 0.000666 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10.666380 16.339720 -0.549075 32.607353 0.47950351E+03 0.11194400E+05 8.021422 6.687461 0.527534 2.224325 0.998173 27.069067 69.964555 0.750127 0.349753 -1.147220 0.001336 0.030517 -0.004990 0.030951 -0.040512 0.022323 -0.000250 -0.052805 0.026570 -0.058530 0.011203 0.047327 9.150518 9.783227 -3.282222 -0.011698 12.685655 -0.899678 4.982673 0.000000 382 O 12.845365 12.588108 15.458470 -0.586174 42.472667 0.62045438E+03 0.15488477E+05 9.766647 7.784625 0.085214 2.066458 0.995805 28.634085 77.172019 0.669901 0.366266 -1.131169 -0.033632 -0.002310 -0.016585 0.037571 0.057541 -0.028666 0.017707 -0.017064 0.163024 -0.092872 0.030163 0.062710 11.520066 16.165336 4.212577 -2.326151 10.661046 -1.701311 7.733816 0.000000 383 O 2.329453 16.615220 16.045805 -0.559120 36.841684 0.52195681E+03 0.12416139E+05 8.705082 6.968332 0.534007 2.228239 0.997441 27.137113 70.234781 0.738074 0.348863 -1.150777 -0.003112 -0.028535 0.018530 0.034166 -0.030386 0.023342 -0.000345 -0.065756 0.018597 -0.055534 0.011486 0.044048 10.293191 10.245954 -3.363161 0.725818 15.122994 -2.083946 5.510626 0.000000 384 O 1.609210 14.658493 16.825859 -0.571792 41.054458 0.59487324E+03 0.14713083E+05 9.590389 7.650898 0.087868 2.071155 0.996048 28.420860 76.560758 0.671112 0.369005 -1.127632 0.027866 0.006602 0.020247 0.035072 0.053655 -0.034726 0.026368 -0.014625 0.179041 -0.096141 0.024144 0.071997 11.182384 15.992565 4.367443 -1.268913 10.771784 -1.130184 6.782803 -0.000000 385 O 0.308432 10.492285 14.411783 -0.565603 36.774512 0.52766970E+03 0.12601563E+05 8.696391 7.023729 0.416015 2.183844 0.998222 27.399651 71.336969 0.731542 0.350594 -1.147956 0.009550 0.029123 0.011579 0.032763 0.022564 0.003639 -0.047989 0.017533 -0.128633 -0.072629 0.018293 0.054337 10.093633 8.990013 4.274990 -3.386884 11.831803 -2.388072 9.459082 0.000001 386 O 1.220641 12.419605 15.114204 -0.566096 42.865604 0.61460420E+03 0.15293544E+05 9.828927 7.747920 0.086323 2.076427 0.995079 28.204052 75.687919 0.672028 0.366274 -1.132095 0.012807 -0.012067 -0.015797 0.023647 -0.039632 0.075548 0.019470 -0.045692 0.016508 -0.102365 0.032663 0.069702 11.751466 8.072367 -0.446451 -1.189904 12.948311 6.362718 14.233720 0.000000 387 O 6.936864 10.249633 5.441282 -0.562565 35.338949 0.50392239E+03 0.11906838E+05 8.471643 6.850546 0.362828 2.162312 0.998291 27.415430 71.196564 0.742259 0.349235 -1.148093 -0.012701 0.037607 -0.007267 0.040353 -0.013492 -0.006165 0.047116 0.032310 -0.117754 -0.069666 0.020122 0.049544 9.851795 8.961201 -3.884975 -3.964319 10.958419 2.758324 9.635765 0.000001 388 O 5.937447 12.116696 4.726708 -0.578519 40.046270 0.59502886E+03 0.14704519E+05 9.396912 7.624865 0.120772 2.083872 0.995403 28.372149 76.170740 0.676450 0.366402 -1.130656 -0.016382 -0.015005 0.016828 0.027870 0.038463 0.069343 -0.027303 -0.032358 -0.002016 -0.097335 0.034892 0.062443 10.933559 7.789026 0.501689 -1.561315 11.553262 -5.368509 13.458390 0.000000 389 O 0.557946 10.472259 17.650063 -0.559525 35.608227 0.50726270E+03 0.12008969E+05 8.516117 6.884292 0.340712 2.157219 0.998120 27.370013 71.213066 0.738442 0.350362 -1.146844 -0.000631 0.036656 0.005811 0.037119 0.034274 -0.023162 0.039802 0.014780 0.011858 -0.066607 0.027444 0.039162 9.870882 7.127805 2.034618 3.612529 11.441279 4.273761 11.043560 0.000001 390 O -0.022455 12.609577 17.938274 -0.574926 40.879336 0.59261784E+03 0.14618836E+05 9.516791 7.594366 0.185455 2.105380 0.995770 28.233231 75.540273 0.680344 0.364955 -1.132645 -0.000618 -0.010501 0.031824 0.033518 -0.019475 -0.043051 -0.047967 0.015991 -0.168713 -0.096226 0.043131 0.053095 11.297162 9.857733 -4.676680 3.115850 13.453671 -3.905909 10.580083 -0.000000 391 O 6.650835 10.174042 2.144219 -0.562833 37.232172 0.51357666E+03 0.12203893E+05 8.834997 6.955335 0.260231 2.134172 0.997123 27.462621 71.736881 0.729711 0.353234 -1.143776 -0.001227 0.033691 0.000748 0.033721 -0.033954 -0.020373 -0.040960 -0.020880 0.017585 -0.063876 0.014042 0.049834 10.593657 6.831774 -2.555657 3.176635 13.444440 -4.925135 11.504757 0.000001 392 O 7.119768 12.346900 1.967622 -0.573875 41.510442 0.59576013E+03 0.14706671E+05 9.573845 7.599211 0.196463 2.105916 0.996768 28.199372 75.323440 0.682600 0.363494 -1.134486 -0.006510 -0.010193 -0.019975 0.023351 0.019930 -0.046330 0.045990 0.028629 -0.167671 -0.096996 0.036240 0.060756 11.316398 8.717152 3.685880 2.937473 13.618278 4.271837 11.613764 0.000000 393 O 4.853749 16.395120 3.938220 -0.549075 32.607353 0.47950351E+03 0.11194400E+05 8.021421 6.687461 0.527534 2.224325 0.998173 27.069068 69.964556 0.750128 0.349753 -1.147220 0.001336 -0.030517 -0.004990 0.030951 0.040512 0.022323 0.000250 -0.052805 0.026570 -0.058530 0.011203 0.047327 9.150518 9.783227 3.282222 -0.011698 12.685654 0.899678 4.982673 0.000000 394 O 5.542447 14.473392 3.056970 -0.586173 42.472666 0.62045436E+03 0.15488477E+05 9.766647 7.784624 0.085214 2.066458 0.995805 28.634085 77.172018 0.669901 0.366266 -1.131169 -0.033632 0.002310 -0.016585 0.037571 -0.057541 -0.028666 -0.017707 -0.017064 0.163024 -0.092872 0.030163 0.062710 11.520066 16.165335 -4.212577 -2.326151 10.661046 1.701311 7.733816 0.000000 395 O 9.634535 10.446280 3.644305 -0.559120 36.841685 0.52195683E+03 0.12416140E+05 8.705082 6.968332 0.534007 2.228239 0.997441 27.137114 70.234782 0.738074 0.348863 -1.150777 -0.003112 0.028535 0.018530 0.034166 0.030386 0.023342 0.000345 -0.065756 0.018597 -0.055534 0.011486 0.044048 10.293191 10.245953 3.363161 0.725818 15.122994 2.083947 5.510626 0.000000 396 O 8.914292 12.403007 4.424359 -0.571792 41.054457 0.59487322E+03 0.14713083E+05 9.590388 7.650898 0.087868 2.071155 0.996048 28.420860 76.560757 0.671112 0.369005 -1.127632 0.027866 -0.006602 0.020247 0.035072 -0.053655 -0.034726 -0.026368 -0.014625 0.179041 -0.096141 0.024144 0.071997 11.182384 15.992564 -4.367443 -1.268913 10.771784 1.130184 6.782803 -0.000000 397 O 7.613514 16.569215 2.010283 -0.565603 36.774511 0.52766969E+03 0.12601563E+05 8.696390 7.023729 0.416015 2.183844 0.998222 27.399651 71.336968 0.731542 0.350594 -1.147956 0.009550 -0.029123 0.011579 0.032763 -0.022564 0.003639 0.047989 0.017533 -0.128633 -0.072629 0.018293 0.054337 10.093632 8.990013 -4.274990 -3.386884 11.831802 2.388072 9.459082 0.000001 398 O 8.525723 14.641895 2.712704 -0.566096 42.865606 0.61460422E+03 0.15293544E+05 9.828927 7.747920 0.086323 2.076427 0.995079 28.204053 75.687920 0.672028 0.366274 -1.132096 0.012807 0.012067 -0.015797 0.023647 0.039632 0.075548 -0.019470 -0.045692 0.016508 -0.102365 0.032663 0.069702 11.751466 8.072367 0.446451 -1.189904 12.948311 -6.362718 14.233719 0.000000 399 O 14.239782 16.811867 17.842782 -0.562565 35.338948 0.50392237E+03 0.11906838E+05 8.471643 6.850546 0.362828 2.162312 0.998291 27.415429 71.196562 0.742259 0.349235 -1.148093 -0.012701 -0.037607 -0.007267 0.040353 0.013492 -0.006165 -0.047116 0.032310 -0.117754 -0.069666 0.020122 0.049544 9.851795 8.961201 3.884975 -3.964319 10.958419 -2.758324 9.635765 0.000001 400 O 13.240365 14.944804 17.128208 -0.578519 40.046269 0.59502885E+03 0.14704519E+05 9.396913 7.624865 0.120772 2.083872 0.995403 28.372148 76.170739 0.676450 0.366402 -1.130656 -0.016382 0.015005 0.016828 0.027870 -0.038463 0.069343 0.027303 -0.032358 -0.002016 -0.097335 0.034892 0.062443 10.933559 7.789026 -0.501689 -1.561315 11.553262 5.368509 13.458389 0.000000 401 O 7.863028 16.589241 5.248563 -0.559525 35.608226 0.50726268E+03 0.12008968E+05 8.516116 6.884292 0.340712 2.157219 0.998120 27.370013 71.213065 0.738442 0.350362 -1.146844 -0.000631 -0.036656 0.005811 0.037119 -0.034274 -0.023162 -0.039802 0.014780 0.011858 -0.066607 0.027444 0.039162 9.870881 7.127804 -2.034618 3.612529 11.441279 -4.273761 11.043560 0.000001 402 O 7.282627 14.451923 5.536774 -0.574926 40.879338 0.59261787E+03 0.14618837E+05 9.516791 7.594366 0.185455 2.105380 0.995770 28.233232 75.540275 0.680344 0.364955 -1.132645 -0.000618 0.010501 0.031824 0.033518 0.019475 -0.043051 0.047967 0.015991 -0.168713 -0.096226 0.043131 0.053095 11.297162 9.857733 4.676680 3.115850 13.453671 3.905909 10.580083 -0.000000 403 O 13.953753 16.887458 14.545719 -0.562833 37.232178 0.51357671E+03 0.12203895E+05 8.834998 6.955336 0.260231 2.134172 0.997123 27.462622 71.736885 0.729711 0.353234 -1.143776 -0.001227 -0.033691 0.000748 0.033721 0.033954 -0.020373 0.040960 -0.020880 0.017585 -0.063876 0.014042 0.049834 10.593659 6.831775 2.555657 3.176635 13.444443 4.925136 11.504758 0.000001 404 O 14.422686 14.714600 14.369122 -0.573874 41.510437 0.59576012E+03 0.14706671E+05 9.573844 7.599211 0.196463 2.105916 0.996768 28.199372 75.323440 0.682600 0.363494 -1.134486 -0.006510 0.010193 -0.019975 0.023351 -0.019930 -0.046330 -0.045990 0.028628 -0.167671 -0.096996 0.036240 0.060756 11.316397 8.717152 -3.685879 2.937473 13.618275 -4.271836 11.613763 0.000000 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -0.000057 The total net atomic charge of the unit cell is -0.000012 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= 249472 The rms potential error without charges in kcal/mol is= 2.61003 The rms potential error with partial charges in kcal/mol is= 0.52680 The RRMSE value at monopole order= 0.20184 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.53780 The RRMSE value at monopole order with cloud penetration is= 0.20605 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.52485 The RRMSE value at dipole order= 0.20109 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.52063 The RRMSE value at dipole order with cloud penetration= 0.19947 ****************************************************** 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.