362 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 15.648000 0.000000 0.000000 }, { 0.000000 16.342000 0.000000 }, { -3.886968 0.000000 16.533231 }] Zn 7.752510 0.671493 9.238273 0.879382 Zn 14.133265 16.214532 2.888025 0.927374 Zn 11.832522 8.842493 7.294958 0.879382 Zn 5.451767 8.043532 13.645206 0.927374 Zn 4.008522 15.670507 7.294958 0.879382 Zn -2.372233 0.127468 13.645206 0.927374 Zn -0.071490 7.499507 9.238273 0.879382 Zn 6.309265 8.298468 2.888025 0.927374 Zn 0.000000 0.000000 0.000000 1.021712 Zn 7.824000 8.171000 0.000000 1.021712 H 9.956349 15.742249 10.797853 0.089876 H 10.458098 13.758330 11.725367 0.121948 H 8.974668 12.017907 11.725367 0.137528 H 6.295291 14.599943 10.143137 0.103384 H 4.637672 11.684530 10.591188 0.121072 H 5.012802 13.111187 10.053858 0.108422 H 3.809310 14.779705 11.239290 0.116367 H 2.907001 15.683417 13.173678 0.113326 H 4.223710 12.513069 15.194039 0.112105 H 5.088463 11.668188 13.259651 0.117581 H 1.700742 16.199825 14.856761 0.114637 H 4.753914 0.694535 0.292638 0.106391 H 6.724769 14.317226 2.352679 0.113381 H 7.701400 13.545884 0.414984 0.111198 H 4.929348 0.918420 2.734596 0.132804 H 5.648434 16.127920 3.549685 0.131075 H 2.677994 0.585044 1.960841 0.136030 H 0.459778 14.075365 3.695177 0.144633 H 2.391406 13.243557 4.650798 0.127412 H 4.420649 14.175051 4.192827 0.123919 H 11.974133 2.743822 9.230503 0.119243 H 13.298813 4.600273 9.539674 0.119056 H 10.140516 6.976400 9.189170 0.116826 H 8.783364 5.118314 8.878345 0.116866 H 10.189241 5.005555 1.580577 0.113579 H 8.236112 4.948358 14.587270 0.115578 H 9.595141 3.263497 15.362678 0.106127 H 11.526303 3.263497 2.316306 0.113198 H 12.416426 15.119618 6.803425 0.114519 H -0.294669 1.358020 7.430034 0.104824 H 9.628683 7.571249 5.735378 0.089876 H 9.126934 5.587330 4.807864 0.121948 H 10.610364 3.846907 4.807864 0.137529 H 13.289741 6.428943 6.390094 0.103384 H -0.700640 3.513530 5.942043 0.121072 H -1.075770 4.940187 6.479373 0.108422 H 0.127722 6.608705 5.293941 0.116367 H 1.030031 7.512417 3.359553 0.113326 H -0.286678 4.342069 1.339192 0.112105 H 14.496569 3.497188 3.273580 0.117581 H 2.236290 8.028825 1.676470 0.114637 H -0.816882 8.865535 16.240593 0.106391 H -2.787737 6.146226 14.180552 0.113381 H -3.764368 5.374884 16.118247 0.111198 H -0.992316 9.089420 13.798635 0.132804 H -1.711402 7.956920 12.983546 0.131075 H 1.259038 8.756044 14.572390 0.136030 H 3.477254 5.904365 12.838054 0.144633 H 1.545626 5.072557 11.882433 0.127412 H -0.483617 6.004051 12.340404 0.123919 H 7.610899 10.914822 7.302728 0.119243 H 6.286219 12.771273 6.993557 0.119056 H 9.444516 15.147400 7.344061 0.116825 H 10.801668 13.289314 7.654886 0.116866 H 9.395791 13.176555 14.952654 0.113579 H 11.348920 13.119358 1.945961 0.115578 H 9.989891 11.434497 1.170553 0.106127 H 8.058729 11.434497 14.216925 0.113198 H 7.168606 6.948618 9.729806 0.114518 H 4.231701 9.529020 9.103197 0.104824 H 1.804683 0.599751 5.735378 0.089876 H 1.302934 2.583670 4.807864 0.121948 H 2.786364 4.324093 4.807864 0.137528 H 5.465741 1.742057 6.390094 0.103384 H 7.123360 4.657470 5.942043 0.121072 H 6.748230 3.230813 6.479373 0.108422 H 7.951722 1.562295 5.293941 0.116367 H 8.854031 0.658583 3.359553 0.113325 H 7.537322 3.828931 1.339192 0.112105 H 6.672569 4.673812 3.273580 0.117581 H 10.060290 0.142175 1.676470 0.114637 H 7.007118 15.647465 16.240593 0.106391 H 5.036263 2.024774 14.180552 0.113381 H 4.059632 2.796116 16.118247 0.111198 H 6.831684 15.423580 13.798635 0.132804 H 6.112598 0.214080 12.983546 0.131075 H 9.083038 15.756956 14.572390 0.136030 H 11.301254 2.266635 12.838054 0.144633 H 9.369626 3.098443 11.882433 0.127412 H 7.340383 2.166949 12.340404 0.123919 H -0.213101 13.598178 7.302728 0.119243 H -1.537781 11.741727 6.993557 0.119056 H 1.620516 9.365600 7.344061 0.116826 H 2.977668 11.223686 7.654886 0.116866 H 1.571791 11.336445 14.952654 0.113579 H 3.524920 11.393642 1.945961 0.115577 H 2.165891 13.078503 1.170553 0.106127 H 0.234729 13.078503 14.216925 0.113198 H -0.655394 1.222382 9.729806 0.114519 H 12.055701 14.983980 9.103197 0.104824 H 2.132349 8.770751 10.797853 0.089876 H 2.634098 10.754670 11.725367 0.121948 H 1.150668 12.495093 11.725367 0.137529 H -1.528709 9.913057 10.143137 0.103384 H 12.461672 12.828470 10.591188 0.121072 H 12.836802 11.401813 10.053858 0.108422 H 11.633310 9.733295 11.239290 0.116367 H 10.731001 8.829583 13.173678 0.113325 H -3.600290 11.999931 15.194039 0.112105 H -2.735537 12.844812 13.259651 0.117581 H 9.524742 8.313175 14.856761 0.114637 H 12.577914 7.476465 0.292638 0.106391 H 14.548769 10.195774 2.352679 0.113381 H -0.122600 10.967116 0.414984 0.111198 H 12.753348 7.252580 2.734596 0.132804 H 13.472434 8.385080 3.549685 0.131075 H 10.501994 7.585956 1.960841 0.136030 H 8.283778 10.437635 3.695177 0.144633 H 10.215406 11.269443 4.650798 0.127412 H 12.244649 10.337949 4.192827 0.123920 H 4.150133 5.427178 9.230503 0.119243 H 5.474813 3.570727 9.539674 0.119057 H 2.316516 1.194600 9.189170 0.116825 H 0.959364 3.052686 8.878345 0.116866 H 2.365241 3.165445 1.580577 0.113579 H 0.412112 3.222642 14.587270 0.115577 H 1.771141 4.907503 15.362678 0.106127 H 3.702303 4.907503 2.316306 0.113198 H 4.592426 9.393382 6.803425 0.114519 H 7.529331 6.812980 7.430034 0.104824 C 9.290173 15.093471 10.822653 0.090600 C 9.607094 13.882529 11.371556 -0.120268 C 8.725793 12.859520 11.419503 -0.159675 C 7.303845 13.148773 10.944999 0.260706 C 7.142707 14.372789 10.452309 -0.190024 C 5.122293 12.498362 10.799506 -0.070164 C 4.535841 13.129163 12.062645 0.089251 C 3.894243 14.318860 12.042805 -0.146531 C 3.352641 14.867952 13.215012 -0.144512 C 3.467518 14.225711 14.416977 0.069144 C 4.130973 12.993524 14.403751 -0.136787 C 4.646372 12.485288 13.236505 -0.130429 C 2.885351 14.766631 15.668543 0.074003 C 1.966415 15.823959 15.663583 -0.123615 C 5.336060 -0.029416 0.319091 -0.144042 C 5.653982 15.766762 1.529324 0.104699 C 6.512688 14.722508 1.544204 -0.149918 C 7.087141 14.242053 0.365384 -0.129948 C 5.046818 16.301145 2.807343 -0.180698 C 2.595492 16.176946 2.504784 -0.106730 C 1.341621 15.619684 2.713103 0.355639 C 1.276353 14.487183 3.529845 -0.158740 C 2.438675 13.983849 4.090321 -0.080149 C 3.644366 14.547648 3.840670 -0.019962 C 9.329689 2.542815 9.017224 0.605750 C 10.276503 3.721073 9.089970 -0.023503 C 11.588036 3.588703 9.242076 -0.098764 C 12.382437 4.708130 9.417328 -0.097122 C 11.853924 5.968098 9.415675 -0.036549 C 12.748422 7.154528 9.557861 0.609816 C 10.509450 6.123347 9.210663 -0.121602 C 9.695484 5.015360 9.032104 -0.115967 C 6.209894 6.209960 15.751209 0.599312 C 10.830347 4.637860 1.016794 -0.121295 C 7.102192 5.133022 16.248859 -0.026896 C 8.108313 4.608444 15.443691 -0.111827 C 8.912922 3.591972 15.901662 -0.116963 C 12.597203 3.057588 0.629916 -0.021153 C 11.636102 3.598508 1.456578 -0.107519 C 13.424476 1.912014 1.071353 0.610529 C 14.201355 0.137273 5.434473 0.578634 C 13.940712 0.068636 6.915851 -0.007759 C 12.945044 15.613147 7.390354 -0.115198 C -0.961551 0.800758 7.764005 -0.109329 C 10.294859 6.922471 5.710578 0.090600 C 9.977938 5.711529 5.161675 -0.120268 C 10.859239 4.688520 5.113728 -0.159674 C 12.281187 4.977773 5.588232 0.260706 C 12.442325 6.201789 6.080922 -0.190024 C -1.185261 4.327362 5.733725 -0.070164 C -0.598809 4.958163 4.470586 0.089251 C 0.042789 6.147860 4.490426 -0.146531 C 0.584391 6.696952 3.318219 -0.144512 C 0.469514 6.054711 2.116254 0.069144 C -0.193941 4.822524 2.129480 -0.136787 C -0.709340 4.314288 3.296726 -0.130429 C 1.051681 6.595631 0.864688 0.074003 C 1.970617 7.652959 0.869648 -0.123615 C -1.399028 8.141584 16.214140 -0.144042 C -1.716950 7.595762 15.003907 0.104699 C -2.575656 6.551508 14.989027 -0.149918 C -3.150109 6.071053 16.167847 -0.129948 C -1.109786 8.130145 13.725888 -0.180698 C 1.341540 8.005946 14.028447 -0.106730 C 2.595411 7.448684 13.820128 0.355639 C 2.660679 6.316183 13.003386 -0.158740 C 1.498357 5.812849 12.442910 -0.080149 C 0.292666 6.376648 12.692561 -0.019962 C 10.255343 10.713815 7.516007 0.605750 C 9.308529 11.892073 7.443261 -0.023503 C 7.996996 11.759703 7.291155 -0.098764 C 7.202595 12.879130 7.115903 -0.097122 C 7.731108 14.139098 7.117556 -0.036549 C 6.836610 15.325528 6.975370 0.609816 C 9.075582 14.294347 7.322568 -0.121602 C 9.889548 13.186360 7.501127 -0.115967 C 13.375138 14.380960 0.782022 0.599312 C 8.754685 12.808860 15.516437 -0.121295 C 12.482840 13.304022 0.284372 -0.026896 C 11.476719 12.779444 1.089540 -0.111827 C 10.672110 11.762972 0.631569 -0.116963 C 6.987829 11.228588 15.903315 -0.021153 C 7.948930 11.769508 15.076653 -0.107519 C 6.160556 10.083014 15.461878 0.610529 C 5.383677 8.308273 11.098758 0.578634 C 5.644320 8.239636 9.617380 -0.007759 C 6.639988 7.442147 9.142877 -0.115198 C 4.898583 8.971758 8.769226 -0.109329 C 2.470859 1.248529 5.710578 0.090600 C 2.153938 2.459471 5.161675 -0.120268 C 3.035239 3.482480 5.113728 -0.159674 C 4.457187 3.193227 5.588232 0.260706 C 4.618325 1.969211 6.080922 -0.190024 C 6.638739 3.843638 5.733725 -0.070164 C 7.225191 3.212837 4.470586 0.089251 C 7.866789 2.023140 4.490426 -0.146531 C 8.408391 1.474048 3.318219 -0.144512 C 8.293514 2.116289 2.116254 0.069144 C 7.630059 3.348476 2.129480 -0.136787 C 7.114660 3.856712 3.296726 -0.130429 C 8.875681 1.575369 0.864688 0.074002 C 9.794617 0.518041 0.869648 -0.123615 C 6.424972 0.029416 16.214140 -0.144043 C 6.107050 0.575238 15.003907 0.104699 C 5.248344 1.619492 14.989027 -0.149918 C 4.673891 2.099947 16.167847 -0.129949 C 6.714214 0.040855 13.725888 -0.180698 C 9.165540 0.165054 14.028447 -0.106730 C 10.419411 0.722316 13.820128 0.355639 C 10.484679 1.854817 13.003386 -0.158740 C 9.322357 2.358151 12.442910 -0.080149 C 8.116666 1.794352 12.692561 -0.019962 C 2.431343 13.799185 7.516007 0.605750 C 1.484529 12.620927 7.443261 -0.023503 C 0.172996 12.753297 7.291155 -0.098764 C -0.621405 11.633870 7.115903 -0.097122 C -0.092892 10.373902 7.117556 -0.036549 C -0.987390 9.187472 6.975370 0.609816 C 1.251582 10.218653 7.322568 -0.121602 C 2.065548 11.326640 7.501127 -0.115967 C 5.551138 10.132040 0.782022 0.599312 C 0.930685 11.704140 15.516437 -0.121295 C 4.658840 11.208978 0.284372 -0.026896 C 3.652719 11.733556 1.089540 -0.111827 C 2.848110 12.750028 0.631569 -0.116964 C -0.836171 13.284412 15.903315 -0.021153 C 0.124930 12.743492 15.076653 -0.107519 C -1.663444 14.429986 15.461878 0.610529 C -2.440323 16.204727 11.098758 0.578633 C -2.179680 16.273364 9.617380 -0.007759 C -1.184012 0.728853 9.142877 -0.115199 C 12.722583 15.541242 8.769226 -0.109330 C 1.466173 9.419529 10.822653 0.090600 C 1.783094 10.630471 11.371556 -0.120268 C 0.901793 11.653480 11.419503 -0.159674 C -0.520155 11.364227 10.944999 0.260706 C -0.681293 10.140211 10.452309 -0.190024 C 12.946293 12.014638 10.799506 -0.070164 C 12.359841 11.383837 12.062645 0.089251 C 11.718243 10.194140 12.042805 -0.146531 C 11.176641 9.645048 13.215012 -0.144512 C 11.291518 10.287289 14.416977 0.069144 C 11.954973 11.519476 14.403751 -0.136787 C 12.470372 12.027712 13.236505 -0.130429 C 10.709351 9.746369 15.668543 0.074002 C 9.790415 8.689041 15.663583 -0.123615 C 13.160060 8.200416 0.319091 -0.144043 C 13.477982 8.746238 1.529324 0.104699 C 14.336688 9.790492 1.544204 -0.149918 C 14.911141 10.270947 0.365384 -0.129949 C 12.870818 8.211855 2.807343 -0.180698 C 10.419492 8.336054 2.504784 -0.106730 C 9.165621 8.893316 2.713103 0.355639 C 9.100353 10.025817 3.529845 -0.158740 C 10.262675 10.529151 4.090321 -0.080149 C 11.468366 9.965352 3.840670 -0.019963 C 1.505689 5.628185 9.017224 0.605750 C 2.452503 4.449927 9.089970 -0.023503 C 3.764036 4.582297 9.242076 -0.098764 C 4.558437 3.462870 9.417328 -0.097122 C 4.029924 2.202902 9.415675 -0.036549 C 4.924422 1.016472 9.557861 0.609816 C 2.685450 2.047653 9.210663 -0.121602 C 1.871484 3.155640 9.032104 -0.115967 C -1.614106 1.961040 15.751209 0.599312 C 3.006347 3.533140 1.016794 -0.121295 C -0.721808 3.037978 16.248859 -0.026896 C 0.284313 3.562556 15.443691 -0.111827 C 1.088922 4.579028 15.901662 -0.116964 C 4.773203 5.113412 0.629916 -0.021153 C 3.812102 4.572492 1.456578 -0.107519 C 5.600476 6.258986 1.071353 0.610529 C 6.377355 8.033727 5.434473 0.578634 C 6.116712 8.102364 6.915851 -0.007759 C 5.121044 8.899853 7.390354 -0.115199 C 6.862449 7.370242 7.764005 -0.109330 N 8.181195 15.390896 10.354763 -0.214750 N 3.704242 15.645831 3.080141 0.154591 N 11.403837 7.219896 6.178468 -0.214750 N 0.232790 7.474831 13.453090 0.154591 N 3.579837 0.951104 6.178468 -0.214750 N 8.056790 0.696169 13.453090 0.154591 N 0.357195 9.122104 10.354763 -0.214750 N 11.528242 8.867169 3.080141 0.154591 O 9.707086 1.411949 9.202396 -0.586997 O 8.154374 2.704601 8.918025 -0.569367 O -1.769320 6.978034 10.128257 -0.584780 O 12.410512 8.254344 9.098237 -0.555656 O 14.257653 1.462609 0.269657 -0.574039 O 13.222872 1.453948 2.221736 -0.550889 O 6.335821 6.517190 14.536678 -0.562610 O 9.308238 6.734538 0.016533 -0.568040 O -0.642261 0.969081 4.968236 -0.586364 O 13.638558 15.644197 4.700067 -0.563893 O 0.292478 16.144098 2.129811 -0.572472 O 6.577429 12.181327 10.973105 -0.129693 O 9.877946 9.582949 7.330835 -0.586997 O 11.430658 10.875601 7.615206 -0.569367 O 5.706352 15.149034 6.404974 -0.584780 O 7.174520 0.083344 7.434994 -0.555656 O 5.327379 9.633609 16.263574 -0.574039 O 6.362160 9.624948 14.311495 -0.550889 O 13.249211 14.688190 1.996553 -0.562611 O 14.163762 14.905538 -0.016533 -0.568040 O 4.579293 9.140081 11.564995 -0.586364 O 5.946474 7.473197 11.833164 -0.563893 O 3.644554 7.973098 14.403420 -0.572472 O 13.007603 4.010327 5.560126 -0.129693 O 2.053946 14.930051 7.330835 -0.586997 O 3.606658 13.637399 7.615206 -0.569367 O 13.530352 9.363966 6.404974 -0.584780 O -0.649480 8.087656 7.434994 -0.555656 O -2.496621 14.879391 16.263574 -0.574039 O -1.461840 14.888052 14.311495 -0.550889 O 5.425211 9.824810 1.996553 -0.562610 O 6.339762 9.607462 -0.016533 -0.568040 O 12.403293 15.372919 11.564995 -0.586364 O -1.877526 0.697803 11.833164 -0.563893 O 11.468554 0.197902 14.403420 -0.572472 O 5.183603 4.160673 5.560126 -0.129693 O 1.883086 6.759051 9.202396 -0.586997 O 0.330374 5.466399 8.918025 -0.569367 O 6.054680 1.192966 10.128257 -0.584780 O 4.586512 16.258656 9.098237 -0.555656 O 6.433653 6.708391 0.269657 -0.574039 O 5.398872 6.717052 2.221736 -0.550889 O -1.488179 1.653810 14.536678 -0.562610 O 1.484238 1.436462 0.016533 -0.568040 O 7.181739 7.201919 4.968236 -0.586364 O 5.814558 8.868803 4.700067 -0.563893 O 8.116478 8.368902 2.129811 -0.572472 O -1.246571 12.331673 10.973105 -0.129693 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 7.752510 0.671493 9.238273 0.879382 86.788741 0.18914503E+04 0.60414287E+05 16.237533 14.397581 0.248025 1.944616 0.997289 46.262196 126.962503 0.466601 0.410975 -1.135007 -0.035092 0.073993 -0.053039 0.097568 0.016933 0.002380 0.048406 0.046983 0.021146 -0.063190 0.016434 0.046757 18.176071 17.562147 3.370561 1.192563 20.347401 -1.721689 16.618664 -0.000005 2 Zn 14.133265 16.214532 2.888025 0.927374 88.617484 0.18036585E+04 0.57006014E+05 16.532650 14.096203 0.098744 1.905037 0.998306 45.539048 124.866051 0.469093 0.413125 -1.132010 -0.028118 0.008389 0.010408 0.031134 0.003512 -0.023534 -0.009087 0.030659 -0.092584 -0.040227 0.000507 0.039720 18.898623 16.696054 -1.805313 2.253951 15.843874 1.264168 24.155941 -0.000004 3 Zn 11.832522 8.842493 7.294958 0.879382 86.788733 0.18914501E+04 0.60414280E+05 16.237532 14.397580 0.248025 1.944616 0.997289 46.262193 126.962496 0.466601 0.410975 -1.135007 0.035092 0.073993 0.053039 0.097568 -0.016933 0.002380 -0.048406 0.046983 0.021146 -0.063190 0.016434 0.046757 18.176070 17.562146 -3.370561 1.192563 20.347401 1.721689 16.618664 -0.000005 4 Zn 5.451767 8.043532 13.645206 0.927374 88.617483 0.18036585E+04 0.57006014E+05 16.532649 14.096203 0.098744 1.905037 0.998306 45.539048 124.866050 0.469093 0.413125 -1.132010 0.028118 0.008390 -0.010408 0.031134 -0.003512 -0.023534 0.009087 0.030659 -0.092584 -0.040227 0.000506 0.039720 18.898623 16.696054 1.805313 2.253950 15.843874 -1.264167 24.155940 -0.000005 5 Zn 4.008522 15.670507 7.294958 0.879382 86.788733 0.18914501E+04 0.60414279E+05 16.237532 14.397580 0.248025 1.944616 0.997289 46.262193 126.962495 0.466601 0.410975 -1.135007 0.035092 -0.073993 0.053039 0.097568 0.016933 0.002380 0.048406 0.046983 0.021146 -0.063190 0.016434 0.046757 18.176070 17.562147 3.370560 1.192563 20.347400 -1.721689 16.618664 -0.000005 6 Zn -2.372233 0.127468 13.645206 0.927374 88.617479 0.18036584E+04 0.57006012E+05 16.532649 14.096203 0.098744 1.905037 0.998306 45.539047 124.866048 0.469092 0.413125 -1.132010 0.028118 -0.008389 -0.010408 0.031134 0.003512 -0.023534 -0.009087 0.030659 -0.092584 -0.040227 0.000506 0.039720 18.898623 16.696054 -1.805313 2.253951 15.843874 1.264168 24.155939 -0.000005 7 Zn -0.071490 7.499507 9.238273 0.879382 86.788733 0.18914501E+04 0.60414280E+05 16.237532 14.397580 0.248025 1.944616 0.997289 46.262193 126.962494 0.466601 0.410975 -1.135007 -0.035092 -0.073993 -0.053039 0.097568 -0.016933 0.002380 -0.048406 0.046983 0.021146 -0.063190 0.016434 0.046757 18.176070 17.562146 -3.370561 1.192563 20.347400 1.721689 16.618663 -0.000005 8 Zn 6.309265 8.298468 2.888025 0.927374 88.617475 0.18036583E+04 0.57006007E+05 16.532648 14.096202 0.098744 1.905037 0.998306 45.539046 124.866042 0.469093 0.413125 -1.132010 -0.028118 -0.008389 0.010408 0.031134 -0.003512 -0.023534 0.009087 0.030659 -0.092584 -0.040227 0.000506 0.039720 18.898621 16.696053 1.805313 2.253950 15.843873 -1.264167 24.155938 -0.000005 9 Zn 0.000000 0.000000 0.000000 1.021712 84.104841 0.14547783E+04 0.43874040E+05 17.272318 13.772870 0.085840 1.907573 0.998439 44.322577 121.409936 0.415348 0.488971 -1.077869 0.000000 -0.000000 -0.000000 0.000000 -0.010272 0.057464 0.008003 -0.068363 -0.044405 -0.079954 0.036844 0.043110 20.760289 25.154079 -2.424768 0.063353 20.492707 0.660510 16.634081 -0.000001 10 Zn 7.824000 8.171000 0.000000 1.021712 84.104846 0.14547784E+04 0.43874043E+05 17.272318 13.772871 0.085840 1.907573 0.998439 44.322579 121.409942 0.415348 0.488971 -1.077869 0.000000 0.000000 0.000000 0.000000 0.010272 0.057464 -0.008003 -0.068363 -0.044405 -0.079954 0.036844 0.043110 20.760290 25.154080 2.424769 0.063353 20.492708 -0.660510 16.634081 -0.000001 11 H 9.956349 15.742249 10.797853 0.089876 1.037354 0.74953012E+01 0.73720366E+02 1.794521 1.675767 -1.399553 2.205768 0.992687 3.996325 11.882453 0.443239 1.404977 -0.680111 0.031511 0.027473 -0.003831 0.041980 0.009095 0.003153 -0.005782 -0.000943 -0.024945 -0.013219 -0.000253 0.013472 1.850030 2.082409 0.496200 -0.009443 1.991880 -0.045348 1.475800 -0.000000 12 H 10.458098 13.758330 11.725367 0.121948 0.946479 0.65792487E+01 0.62488038E+02 1.682787 1.567099 -1.221118 2.306582 0.994917 3.658300 10.606909 0.460720 1.399742 -0.682354 0.033719 -0.002426 0.017533 0.038083 0.000481 0.010553 -0.002287 0.004215 -0.018640 -0.012854 0.001297 0.011556 1.746042 2.292659 -0.199621 0.307126 1.483985 -0.114099 1.461481 0.000000 13 H 8.974668 12.017907 11.725367 0.137528 0.973151 0.70839920E+01 0.67720943E+02 1.651882 1.581955 -0.913874 2.467507 0.998919 3.327270 9.307232 0.483637 1.324772 -0.700144 0.011937 -0.033242 0.011558 0.037163 0.002263 0.005146 -0.003842 -0.008401 -0.014300 -0.009841 0.002021 0.007820 1.667084 1.519207 -0.242565 0.092197 1.993905 -0.297239 1.488138 -0.000001 14 H 6.295291 14.599943 10.143137 0.103384 0.988753 0.75011803E+01 0.74152275E+02 1.764804 1.695396 -1.502413 2.150190 0.992298 4.170712 12.631369 0.431189 1.436958 -0.673015 -0.036418 0.007896 -0.013096 0.039498 0.004438 0.004972 -0.002581 0.009911 -0.032867 -0.012991 0.000243 0.012748 1.798876 2.182941 -0.117274 0.196890 1.632658 -0.161194 1.581027 -0.000001 15 H 4.637672 11.684530 10.591188 0.121072 0.986132 0.69258348E+01 0.66402328E+02 1.717754 1.594120 -1.018260 2.397671 0.996817 3.630068 10.457412 0.464295 1.375946 -0.687630 -0.022597 -0.028037 -0.007234 0.036729 0.002763 0.004674 0.003231 0.007920 -0.017097 -0.008040 -0.001591 0.009631 1.799066 1.709566 0.511882 0.082520 2.195142 0.239617 1.492490 0.000000 16 H 5.012802 13.111187 10.053858 0.108422 0.957855 0.72132203E+01 0.69964593E+02 1.690537 1.632353 -1.131657 2.340101 0.994661 3.743720 10.898557 0.455855 1.385257 -0.685486 -0.007293 0.025235 -0.028122 0.038482 -0.004320 -0.005133 -0.008707 0.004004 -0.007740 -0.013140 0.005992 0.007147 1.724462 1.523905 0.095106 0.005620 1.689614 -0.313748 1.959869 -0.000000 17 H 3.809310 14.779705 11.239290 0.116367 0.984312 0.69562330E+01 0.65994421E+02 1.636467 1.543013 -0.959787 2.423603 0.998531 3.402491 9.386638 0.503010 1.283501 -0.707880 -0.004872 0.019935 -0.031666 0.037734 -0.010227 -0.000748 -0.000713 -0.011975 0.018264 -0.014943 0.006113 0.008829 1.676483 1.339172 -0.019879 -0.019877 1.559129 -0.382347 2.131147 -0.000000 18 H 2.907001 15.683417 13.173678 0.113326 1.013333 0.74901218E+01 0.71543644E+02 1.598380 1.549606 -0.841056 2.478015 0.999344 3.258813 8.682697 0.533383 1.202222 -0.728018 -0.018980 0.031434 -0.003938 0.036931 -0.012730 -0.001975 -0.005337 -0.012893 0.013817 -0.017496 0.004025 0.013471 1.586267 1.488872 -0.285521 -0.083342 1.812534 0.048272 1.457394 0.000001 19 H 4.223710 12.513069 15.194039 0.112105 0.910509 0.67071747E+01 0.63865955E+02 1.624718 1.572477 -1.049746 2.382619 0.996319 3.643473 10.499612 0.465282 1.382484 -0.686023 0.002088 -0.023228 0.029993 0.037993 -0.005727 -0.003324 -0.005531 -0.019642 0.026586 -0.016676 0.003731 0.012945 1.622187 1.394953 -0.089068 0.009657 1.571424 -0.240805 1.900184 0.000001 20 H 5.088463 11.668188 13.259651 0.117581 0.920006 0.66523425E+01 0.63441853E+02 1.656682 1.580823 -1.227566 2.300445 0.994651 3.722440 10.862398 0.455913 1.408715 -0.680354 0.014513 -0.032788 -0.000232 0.035857 -0.006215 -0.004298 -0.000979 -0.010083 0.016040 -0.011761 0.004796 0.006965 1.677059 1.538864 -0.343521 0.016415 2.018370 -0.040503 1.473944 -0.000000 21 H 1.700742 16.199825 14.856761 0.114637 0.998490 0.76123127E+01 0.73753633E+02 1.646580 1.614329 -0.818797 2.492789 0.999389 3.401191 9.435859 0.492426 1.283804 -0.708902 -0.015513 0.014726 -0.032176 0.038637 -0.012081 0.003156 -0.004686 -0.005551 0.030429 -0.017475 0.002931 0.014543 1.618177 1.478261 -0.124087 0.075832 1.476174 -0.133585 1.900097 0.000001 22 H 4.753914 0.694535 0.292638 0.106391 0.926569 0.67605418E+01 0.64585401E+02 1.649512 1.581527 -1.157587 2.324023 0.995484 3.731960 10.817924 0.462115 1.387404 -0.684526 -0.019757 0.024121 -0.003837 0.031414 -0.008468 0.000172 0.001108 0.000355 0.025436 -0.012748 0.004133 0.008615 1.665792 1.723010 -0.476081 -0.036845 1.896804 0.022273 1.377564 0.000003 23 H 6.724769 14.317226 2.352679 0.113381 0.975918 0.71988512E+01 0.67895426E+02 1.541940 1.506841 -0.756375 2.516882 0.999830 3.182642 8.350566 0.549068 1.182777 -0.733012 0.008897 -0.018470 0.029409 0.035849 -0.013426 -0.000871 -0.004344 -0.006429 0.027835 -0.018854 0.006565 0.012289 1.521281 1.326406 -0.104735 0.076996 1.400862 -0.195454 1.836576 0.000003 24 H 7.701400 13.545884 0.414984 0.111198 0.940855 0.68307131E+01 0.64637407E+02 1.599400 1.539757 -0.828546 2.484726 0.999273 3.419779 9.483498 0.497300 1.301576 -0.704011 0.023058 -0.027906 0.003526 0.036371 -0.013084 0.000225 -0.004666 -0.008059 0.016378 -0.016731 0.003709 0.013022 1.603356 1.676585 -0.413485 -0.056207 1.734784 0.078968 1.398697 0.000002 25 H 4.929348 0.918420 2.734596 0.132804 0.894739 0.69280015E+01 0.66481774E+02 1.616613 1.604464 -1.023700 2.409784 0.995686 3.558021 10.281377 0.458066 1.393424 -0.684912 0.003374 0.034410 -0.007027 0.035282 0.001243 -0.001603 -0.003828 -0.009033 -0.024548 -0.009210 -0.000471 0.009681 1.607818 1.416504 -0.016684 -0.016713 2.008795 0.046293 1.398155 0.000001 26 H 5.648434 16.127920 3.549685 0.131075 0.993621 0.77599111E+01 0.76633735E+02 1.732892 1.695857 -1.243160 2.300445 0.993375 3.711160 10.891752 0.446262 1.389802 -0.685111 0.025934 -0.006283 0.022410 0.034846 -0.001786 0.007184 -0.003811 0.009836 0.001293 -0.007471 -0.003461 0.010932 1.739017 1.751611 0.020850 0.325006 1.445575 -0.004583 2.019864 0.000000 27 H 2.677994 0.585044 1.960841 0.136030 0.860390 0.63226875E+01 0.59816632E+02 1.612684 1.563846 -1.325398 2.266082 0.994311 3.708234 10.944076 0.446343 1.450499 -0.672240 -0.005769 0.030178 -0.024690 0.039416 0.000336 -0.002095 -0.007034 0.005263 -0.026754 -0.012549 0.004712 0.007837 1.616680 1.432572 0.033314 -0.006740 1.820254 -0.380623 1.597214 0.000002 28 H 0.459778 14.075365 3.695177 0.144633 0.949291 0.68682528E+01 0.64838240E+02 1.598403 1.537712 -0.856303 2.497400 0.999542 3.189792 8.727676 0.502558 1.291026 -0.708094 -0.031275 -0.017946 0.006867 0.036706 0.007930 0.001504 -0.006327 0.002213 -0.015542 -0.011269 0.000039 0.011230 1.609602 1.965826 0.264040 -0.104438 1.474635 -0.074359 1.388344 0.000001 29 H 2.391406 13.243557 4.650798 0.127412 0.980232 0.68336582E+01 0.64236564E+02 1.609839 1.513925 -0.822870 2.501493 0.999555 3.222391 8.711946 0.518072 1.257728 -0.714884 -0.002780 -0.031344 0.024452 0.039851 0.000984 0.004420 -0.009455 0.005359 -0.030040 -0.015939 0.006644 0.009295 1.651159 1.321038 0.080535 -0.058071 1.834153 -0.483773 1.798284 0.000000 30 H 4.420649 14.175051 4.192827 0.123919 1.042856 0.76795577E+01 0.74676183E+02 1.708113 1.630735 -0.912275 2.458435 0.999057 3.381385 9.442208 0.485063 1.298559 -0.705864 0.034097 -0.027702 0.022458 0.049340 -0.005030 0.001459 -0.018734 0.000524 -0.039083 -0.024518 0.004850 0.019669 1.727366 2.024192 -0.224358 0.307486 1.509947 -0.163516 1.647960 0.000000 31 H 11.974133 2.743822 9.230503 0.119243 0.966109 0.68704761E+01 0.65588925E+02 1.669791 1.574730 -1.089884 2.366192 0.996856 3.577789 10.207901 0.474030 1.353494 -0.692050 0.014911 -0.032591 -0.002378 0.035919 -0.003810 0.002502 0.002113 -0.000837 -0.028033 -0.010306 0.001801 0.008505 1.700227 1.570808 -0.291261 -0.024152 2.204235 -0.030498 1.325637 0.000001 32 H 13.298813 4.600273 9.539674 0.119056 1.040625 0.75230187E+01 0.72904184E+02 1.710193 1.615141 -1.028928 2.394427 0.997907 3.472923 9.736044 0.486056 1.300349 -0.704403 0.038852 -0.007021 0.004405 0.039726 -0.005669 0.003748 -0.002656 0.005061 -0.033680 -0.012110 -0.000592 0.012702 1.746602 2.324571 0.023845 0.120852 1.510483 0.006513 1.404753 0.000000 33 H 10.140516 6.976400 9.189170 0.116826 1.073147 0.79410377E+01 0.78154468E+02 1.759422 1.670589 -1.026780 2.396255 0.997057 3.554276 10.105474 0.472211 1.317933 -0.700677 -0.019128 0.034112 -0.000687 0.039115 -0.008150 0.004799 0.005250 -0.003344 -0.032883 -0.015053 0.001204 0.013849 1.792450 1.687259 -0.251272 0.023338 2.258472 -0.014477 1.431620 -0.000000 34 H 8.783364 5.118314 8.878345 0.116866 1.013123 0.71995253E+01 0.69244198E+02 1.694397 1.589245 -1.092318 2.362244 0.996579 3.570316 10.083815 0.484080 1.315555 -0.699951 -0.038083 0.007825 -0.007593 0.039613 -0.007425 0.004425 -0.000501 0.009972 -0.036960 -0.013185 -0.002534 0.015718 1.739860 2.284076 -0.078306 0.170275 1.556450 -0.033574 1.379055 0.000000 35 H 10.189241 5.005555 1.580577 0.113579 0.951216 0.70158506E+01 0.67452671E+02 1.661237 1.599031 -1.082569 2.363215 0.996762 3.665753 10.559454 0.466147 1.366673 -0.689102 -0.028517 0.013321 0.023857 0.039495 -0.010234 -0.010165 0.001492 0.003549 0.019372 -0.015214 -0.000825 0.016039 1.673824 1.767817 -0.228192 -0.306981 1.625046 0.157753 1.628608 0.000001 36 H 8.236112 4.948358 14.587270 0.115578 1.067981 0.80369382E+01 0.78246532E+02 1.662233 1.610733 -1.000026 2.402070 0.998341 3.357690 9.075667 0.519689 1.210564 -0.725687 0.006688 0.014313 -0.036694 0.039951 -0.002118 -0.010242 -0.006491 0.005685 0.032086 -0.013493 -0.003687 0.017179 1.646675 1.407716 -0.056871 -0.059744 1.586673 -0.241196 1.945635 0.000003 37 H 9.595141 3.263497 15.362678 0.106127 1.054141 0.78289986E+01 0.76820930E+02 1.727769 1.648175 -1.256173 2.271249 0.995980 3.704309 10.535221 0.479735 1.301163 -0.702536 0.028820 -0.009185 -0.019154 0.035803 -0.003050 -0.010337 -0.006754 0.013613 -0.001510 -0.014479 0.000093 0.014386 1.748234 1.861772 -0.334130 -0.313462 1.673079 0.247908 1.709852 0.000002 38 H 11.526303 3.263497 2.316306 0.113198 0.991317 0.75525324E+01 0.73882774E+02 1.703721 1.657229 -1.079114 2.368402 0.996403 3.675723 10.642593 0.459147 1.363653 -0.690232 -0.005680 -0.014010 0.034885 0.038020 -0.004039 -0.006479 -0.005825 0.002044 0.035147 -0.013023 -0.001796 0.014819 1.691857 1.500650 -0.021153 -0.079317 1.533389 -0.184265 2.041531 -0.000000 39 H 12.416426 15.119618 6.803425 0.114519 1.078561 0.78089635E+01 0.76048478E+02 1.717573 1.618826 -1.059118 2.375510 0.997318 3.490628 9.669611 0.499771 1.258457 -0.713329 -0.021384 -0.018651 -0.022715 0.036347 0.011653 0.003753 0.002700 0.005257 -0.002122 -0.011598 -0.002174 0.013772 1.747916 1.766292 0.337948 0.208918 1.643820 0.219520 1.833636 0.000001 40 H -0.294669 1.358020 7.430034 0.104824 0.982963 0.68266353E+01 0.65274465E+02 1.708749 1.582473 -1.048315 2.375050 0.996625 3.702963 10.684430 0.465664 1.375616 -0.687051 0.026826 0.019646 -0.011933 0.035327 0.011934 -0.000777 0.001231 0.005448 -0.006610 -0.011368 -0.001976 0.013345 1.787027 1.941429 0.440510 -0.279383 1.738042 -0.224692 1.681611 0.000000 41 H 9.628683 7.571249 5.735378 0.089876 1.037354 0.74953002E+01 0.73720356E+02 1.794522 1.675767 -1.399553 2.205768 0.992687 3.996325 11.882454 0.443239 1.404977 -0.680111 -0.031511 0.027473 0.003831 0.041980 -0.009095 0.003153 0.005782 -0.000943 -0.024945 -0.013219 -0.000253 0.013472 1.850030 2.082409 -0.496200 -0.009443 1.991880 0.045348 1.475800 -0.000000 42 H 9.126934 5.587330 4.807864 0.121948 0.946479 0.65792487E+01 0.62488037E+02 1.682787 1.567099 -1.221118 2.306582 0.994917 3.658300 10.606909 0.460720 1.399742 -0.682354 -0.033719 -0.002426 -0.017533 0.038083 -0.000481 0.010553 0.002287 0.004215 -0.018640 -0.012854 0.001297 0.011556 1.746042 2.292659 0.199621 0.307126 1.483985 0.114099 1.461481 0.000000 43 H 10.610364 3.846907 4.807864 0.137529 0.973151 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0.056918 0.021937 -0.061175 -0.082949 0.025173 0.057776 10.201009 12.216250 -4.895582 -1.964615 10.559961 1.589900 7.826818 0.000001 347 O 12.403293 15.372919 11.564995 -0.586364 36.187029 0.58062250E+03 0.14149613E+05 8.551248 7.396081 0.799181 2.310650 0.994921 27.590019 71.698068 0.711401 0.353298 -1.149968 0.001676 0.009099 -0.012189 0.015302 -0.004027 -0.021150 -0.055110 0.038554 -0.228966 -0.104249 0.042624 0.061625 9.376814 9.441817 2.957143 -2.002659 9.187724 -1.637685 9.500901 -0.000004 348 O -1.877526 0.697803 11.833164 -0.563893 32.228620 0.46811296E+03 0.10858566E+05 7.926453 6.575458 0.570671 2.232853 0.998577 27.118623 69.775168 0.762345 0.346364 -1.150485 -0.009317 -0.021002 -0.012408 0.026112 -0.020677 0.041782 0.041520 -0.012444 0.066332 -0.069934 0.009776 0.060158 8.864848 6.012511 1.448217 0.955817 7.076441 2.192833 13.505593 -0.000000 349 O 11.468554 0.197902 14.403420 -0.572472 46.105723 0.66333091E+03 0.16847990E+05 10.281108 8.009898 -0.246149 1.961686 0.995572 28.800522 78.450990 0.664865 0.362706 -1.133246 -0.079083 0.024382 -0.034098 0.089506 -0.042213 0.030726 -0.001294 0.049471 -0.068511 -0.048286 -0.020376 0.068663 12.100909 18.083854 -4.206863 3.856357 7.826014 -1.658286 10.392860 0.000001 350 O 5.183603 4.160673 5.560126 -0.129693 22.448495 0.28760689E+03 0.59287180E+04 6.368233 5.268995 0.441068 2.298266 0.999019 21.427317 52.612288 0.820837 0.361983 -1.133613 0.076945 -0.148824 0.030703 0.170329 0.035205 0.018709 0.000833 0.219455 -0.253811 -0.086344 -0.072618 0.158961 7.009202 10.300280 2.773407 -0.557864 6.603390 -0.171611 4.123937 0.000000 351 O 1.883086 6.759051 9.202396 -0.586997 33.748440 0.52734531E+03 0.12627861E+05 8.260948 7.096417 0.533859 2.218836 0.997183 27.730364 72.972500 0.714261 0.358108 -1.138633 -0.017659 -0.020506 -0.010126 0.028894 0.005854 -0.003260 0.016743 -0.111454 0.077248 -0.069093 0.015902 0.053191 9.092857 7.584401 -0.697318 0.088013 13.884379 1.570567 5.809792 -0.000001 352 O 0.330374 5.466399 8.918025 -0.569367 32.820479 0.49624966E+03 0.11678392E+05 8.027892 6.829481 0.696514 2.281667 0.998036 26.973889 69.864698 0.738443 0.352457 -1.145681 0.023195 0.024906 0.005653 0.034500 -0.021041 -0.010074 -0.015540 0.090812 0.104655 -0.070357 0.028278 0.042078 8.813735 12.642919 -1.663032 1.161846 8.011577 0.525620 5.786711 -0.000003 353 O 6.054680 1.192966 10.128257 -0.584780 39.180122 0.59752076E+03 0.14734109E+05 9.124228 7.547657 0.265839 2.130849 0.996564 28.087288 74.537683 0.694756 0.357522 -1.141274 -0.021629 -0.012670 -0.019082 0.031503 0.030844 -0.001825 -0.027785 0.109066 0.045987 -0.077846 0.020710 0.057136 10.327164 15.444113 -1.395724 3.819926 6.603383 -0.228644 8.933997 -0.000002 354 O 4.586512 16.258656 9.098237 -0.555656 35.616471 0.56599577E+03 0.13782096E+05 8.542012 7.373862 0.231963 2.136925 0.994388 27.376969 72.423000 0.698226 0.360253 -1.138014 0.010558 0.011018 0.026629 0.030692 0.046273 -0.024035 0.023088 -0.055519 0.127653 -0.083544 0.029700 0.053844 9.282682 6.825703 1.109588 1.830526 11.633404 2.648999 9.388939 -0.000002 355 O 6.433653 6.708391 0.269657 -0.574039 42.069095 0.61350676E+03 0.15250965E+05 9.676140 7.708831 0.155973 2.099826 0.996197 28.048896 75.097877 0.678327 0.363236 -1.135084 -0.009497 -0.015297 0.022881 0.029116 -0.033568 -0.013926 -0.054901 0.050070 -0.039545 -0.081106 0.027968 0.053138 11.332724 13.174141 6.363005 -3.103452 12.087323 -2.916981 8.736708 0.000002 356 O 5.398872 6.717052 2.221736 -0.550889 32.457379 0.51481246E+03 0.12235675E+05 7.992545 6.977971 0.485848 2.221203 0.996816 27.014096 70.479298 0.726585 0.354683 -1.143067 0.012895 -0.006897 -0.022396 0.026748 -0.041569 0.015314 0.030334 -0.021849 0.082648 -0.066939 0.018959 0.047980 8.529718 6.389149 1.844462 1.100979 9.290534 3.218034 9.909471 -0.000003 357 O -1.488179 1.653810 14.536678 -0.562610 34.003216 0.50197836E+03 0.11839355E+05 8.233265 6.843845 0.526811 2.223022 0.998668 27.135149 70.208942 0.742192 0.349902 -1.148523 -0.005965 0.002660 0.020512 0.021526 -0.046752 0.011267 0.031905 -0.008544 0.124428 -0.075462 0.018541 0.056921 9.153925 6.677017 2.115198 2.076149 8.675291 4.246519 12.109468 0.000002 358 O 1.484238 1.436462 0.016533 -0.568040 39.408073 0.60300568E+03 0.14919909E+05 9.219081 7.649575 0.174644 2.107888 0.996343 27.900406 74.436742 0.680263 0.363902 -1.134979 0.005867 0.016805 -0.018610 0.025752 -0.037279 -0.019094 -0.056918 0.021937 -0.061175 -0.082949 0.025173 0.057776 10.201011 12.216252 4.895583 -1.964615 10.559962 -1.589900 7.826819 0.000001 359 O 7.181739 7.201919 4.968236 -0.586364 36.187034 0.58062259E+03 0.14149616E+05 8.551249 7.396082 0.799181 2.310650 0.994921 27.590021 71.698075 0.711401 0.353298 -1.149968 -0.001676 0.009099 0.012189 0.015302 0.004027 -0.021150 0.055110 0.038554 -0.228967 -0.104249 0.042624 0.061625 9.376815 9.441818 -2.957144 -2.002659 9.187725 1.637685 9.500902 -0.000004 360 O 5.814558 8.868803 4.700067 -0.563893 32.228619 0.46811296E+03 0.10858566E+05 7.926453 6.575458 0.570671 2.232853 0.998577 27.118624 69.775169 0.762345 0.346364 -1.150485 0.009317 -0.021002 0.012408 0.026112 0.020678 0.041782 -0.041520 -0.012444 0.066332 -0.069934 0.009776 0.060158 8.864848 6.012511 -1.448217 0.955817 7.076441 -2.192833 13.505592 -0.000000 361 O 8.116478 8.368902 2.129811 -0.572472 46.105727 0.66333099E+03 0.16847993E+05 10.281109 8.009899 -0.246149 1.961686 0.995572 28.800524 78.450995 0.664865 0.362706 -1.133246 0.079083 0.024382 0.034098 0.089506 0.042213 0.030726 0.001294 0.049471 -0.068510 -0.048286 -0.020377 0.068663 12.100910 18.083854 4.206864 3.856357 7.826014 1.658286 10.392861 0.000001 362 O -1.246571 12.331673 10.973105 -0.129693 22.448496 0.28760691E+03 0.59287185E+04 6.368234 5.268996 0.441068 2.298265 0.999019 21.427317 52.612290 0.820837 0.361983 -1.133613 -0.076945 -0.148824 -0.030703 0.170328 -0.035205 0.018709 -0.000833 0.219455 -0.253811 -0.086344 -0.072617 0.158961 7.009203 10.300280 -2.773407 -0.557864 6.603390 0.171611 4.123938 0.000000 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000423 The total net atomic charge of the unit cell is -0.000003 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= 6756 The rms potential error without charges in kcal/mol is= 5.96591 The rms potential error with partial charges in kcal/mol is= 0.51564 The RRMSE value at monopole order= 0.08643 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.52712 The RRMSE value at monopole order with cloud penetration is= 0.08835 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.48245 The RRMSE value at dipole order= 0.08087 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.47147 The RRMSE value at dipole order with cloud penetration= 0.07903 ****************************************************** 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.