114 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 9.415300 0.000000 0.000000 }, { -2.102774 13.172216 0.000000 }, { -2.043049 -2.315355 13.054781 }] P 5.884387 5.188790 4.892932 0.901636 P 6.164965 1.553681 0.523497 0.888820 P -0.614910 5.668071 8.161849 0.901636 P -0.895488 9.303180 12.531284 0.888820 H 3.412088 4.177777 4.109645 0.101288 H 1.272466 4.925418 4.001290 0.100648 H 0.769264 7.133908 4.627920 0.102145 H 2.403627 8.386735 5.614861 0.102660 H 4.528810 7.664513 5.728438 0.098595 H 6.183180 7.882353 3.787192 0.124453 H -1.544277 8.708926 2.208869 0.095292 H -0.280038 7.313395 1.031328 0.102247 H -0.272575 5.131558 1.398167 0.102258 H 7.569471 4.195218 2.904689 0.105096 H 6.095663 5.456399 7.186657 0.153999 H 6.731882 6.697084 6.437313 0.149196 H 5.404916 -1.031585 10.985598 0.101642 H -1.775086 -0.950487 10.283251 0.105235 H -0.133463 -0.146897 11.731026 0.106330 H 1.375595 2.357179 0.954304 0.102044 H 8.607539 2.112673 1.664485 0.103219 H 4.479144 3.358529 1.881194 0.112415 H 2.991016 5.019599 1.182763 0.099374 H 0.871518 3.369248 12.084811 0.100173 H 2.076629 2.407035 10.506488 0.103735 H 3.829589 0.787375 11.142256 0.123241 H 1.819800 10.203513 12.935982 0.155911 H 3.311122 -2.020618 11.823715 0.151651 H 1.857389 6.679084 8.945136 0.101288 H 3.997011 5.931443 9.053491 0.100648 H 4.500213 3.722953 8.426861 0.102145 H 2.865850 2.470126 7.439920 0.102660 H 0.740667 3.192348 7.326343 0.098595 H -0.913703 2.974508 9.267589 0.124453 H 6.813754 2.147935 10.845912 0.095292 H 5.549515 3.543466 12.023453 0.102247 H 5.542052 5.725303 11.656614 0.102258 H -2.299994 6.661643 10.150092 0.105096 H -0.826186 5.400462 5.868124 0.153999 H -1.462405 4.159777 6.617468 0.149196 H -0.135439 11.888446 2.069183 0.101642 H -2.370737 11.807348 2.771530 0.105235 H 5.402940 11.003758 1.323755 0.106330 H 3.893882 8.499682 12.100477 0.102044 H -3.338062 8.744188 11.390296 0.103219 H 0.790333 7.498332 11.173587 0.112415 H 2.278461 5.837262 11.872018 0.099374 H 4.397959 7.487613 0.969970 0.100173 H 3.192848 8.449826 2.548293 0.103735 H 1.439888 10.069486 1.912525 0.123241 H 3.449677 0.653348 0.118799 0.155911 H 1.958355 12.877479 1.231066 0.151651 Pb 6.034245 1.314363 4.443325 0.912935 Pb -0.764768 9.542498 8.611456 0.912935 C 4.220036 5.879533 4.860295 -0.158515 C 3.208189 5.052064 4.386406 -0.078551 C 1.949409 5.491506 4.322438 -0.081733 C 1.638107 6.791580 4.731053 -0.080928 C 2.614492 7.536966 5.274132 -0.066951 C 3.874428 7.113721 5.343322 -0.080832 C 6.875667 5.918611 3.570483 -0.140257 C 6.799377 7.316881 3.351162 -0.122677 C -1.632119 7.784808 2.361610 -0.076097 C -0.856855 6.959673 1.681456 -0.078735 C -0.868118 5.687449 1.873361 -0.066226 C 7.633580 5.129066 2.815916 -0.087701 C 6.663495 5.720400 6.433396 -0.386599 C 5.788603 -0.605391 12.912484 -0.145609 C 6.084873 -0.821408 11.597867 -0.092654 C 7.420427 -0.729657 11.169671 -0.065844 C -1.006167 -0.318309 12.036508 -0.087901 C 0.706471 2.151719 0.330286 -0.083436 C 8.814281 2.006658 0.754566 -0.083241 C 5.147764 2.991426 0.022193 -0.131552 C 4.413729 3.602200 0.975192 -0.089993 C 3.549199 4.601604 0.561356 -0.069477 C 1.456790 2.676170 12.323713 -0.080809 C 2.183031 2.142824 11.402046 -0.077386 C 3.195905 1.113931 11.751914 -0.122067 C 3.360467 -2.178551 12.788463 -0.389343 C 1.049441 4.977328 8.194486 -0.158515 C 2.061288 5.804797 8.668375 -0.078551 C 3.320068 5.365355 8.732343 -0.081733 C 3.631370 4.065281 8.323728 -0.080928 C 2.654985 3.319895 7.780649 -0.066951 C 1.395049 3.743140 7.711459 -0.080832 C -1.606190 4.938250 9.484298 -0.140257 C -1.529900 3.539980 9.703619 -0.122677 C 6.901596 3.072053 10.693171 -0.076097 C 6.126332 3.897188 11.373325 -0.078736 C 6.137595 5.169412 11.181420 -0.066226 C -2.364103 5.727795 10.238865 -0.087701 C -1.394018 5.136461 6.621385 -0.386600 C -0.519126 11.462252 0.142297 -0.145609 C -0.815396 11.678269 1.456914 -0.092654 C -2.150950 11.586518 1.885110 -0.065844 C 6.275644 11.175170 1.018273 -0.087901 C 4.563006 8.705142 12.724495 -0.083436 C -3.544804 8.850203 12.300215 -0.083241 C 2.164762 10.180790 -0.022193 -0.131552 C 0.855748 7.254661 12.079589 -0.089993 C 1.720278 6.255257 12.493425 -0.069476 C 3.812687 8.180691 0.731068 -0.080809 C 3.086446 8.714037 1.652735 -0.077386 C 2.073572 9.742930 1.302867 -0.122067 C 1.909010 13.035412 0.266318 -0.389344 I 3.036178 0.976008 4.212125 -0.539150 I -0.389952 1.483520 4.822697 -0.536326 I 2.233299 9.880853 8.842656 -0.539150 I 5.659429 9.373341 8.232084 -0.536326 O 5.877546 3.689482 4.783272 -0.651434 O 6.153634 1.404967 2.037851 -0.654219 O -0.608069 7.167379 8.271509 -0.651434 O -0.884157 9.451894 11.016930 -0.654218 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 P 5.884387 5.188790 4.892932 0.901636 90.925036 0.17772894E+04 0.57929485E+05 16.303209 13.347360 0.141963 1.829824 0.997999 53.405576 166.436046 0.499920 0.375893 -1.119774 0.018935 -0.097017 0.028389 0.102844 0.012439 0.029197 0.031142 -0.042485 -0.061194 -0.048969 -0.006206 0.055174 19.091739 23.762445 -0.089657 0.425546 13.447247 -0.644064 20.065525 -0.000006 2 P 6.164965 1.553681 0.523497 0.888820 91.505661 0.18152564E+04 0.59467173E+05 16.407576 13.510577 0.140568 1.826511 0.998095 53.802649 167.975521 0.495822 0.377087 -1.119137 -0.017582 -0.052481 0.093184 0.108382 0.025134 0.014628 0.023626 0.021821 0.133904 -0.051341 -0.006582 0.057923 19.175137 23.944535 0.648362 -0.034557 20.084032 0.649904 13.496843 -0.000007 3 P -0.614910 5.668071 8.161849 0.901636 90.925027 0.17772891E+04 0.57929474E+05 16.303207 13.347358 0.141963 1.829824 0.997999 53.405572 166.436029 0.499920 0.375893 -1.119774 -0.018935 0.097017 -0.028389 0.102844 0.012439 0.029197 0.031142 -0.042485 -0.061194 -0.048969 -0.006206 0.055174 19.091738 23.762444 -0.089657 0.425546 13.447246 -0.644064 20.065524 -0.000006 4 P -0.895488 9.303180 12.531284 0.888820 91.505659 0.18152563E+04 0.59467171E+05 16.407575 13.510576 0.140568 1.826511 0.998095 53.802648 167.975516 0.495822 0.377087 -1.119137 0.017582 0.052481 -0.093184 0.108382 0.025133 0.014628 0.023626 0.021820 0.133904 -0.051340 -0.006582 0.057922 19.175136 23.944534 0.648363 -0.034556 20.084031 0.649904 13.496843 -0.000007 5 H 3.412088 4.177777 4.109645 0.101288 1.032429 0.77781462E+01 0.77371929E+02 1.797009 1.713819 -1.456217 2.172053 0.993049 4.114096 12.384319 0.434824 1.416072 -0.677390 0.002075 -0.035566 -0.009898 0.036976 0.000910 -0.000126 0.008336 -0.000026 -0.012995 -0.010056 0.002104 0.007952 1.807473 1.631139 -0.218272 -0.087228 2.131922 0.317146 1.659358 -0.000004 6 H 1.272466 4.925418 4.001290 0.100648 1.062818 0.77618092E+01 0.76354396E+02 1.771254 1.666190 -1.162927 2.314452 0.995376 3.783984 10.941507 0.464213 1.341273 -0.693967 -0.022691 -0.026283 -0.009733 0.036062 -0.000556 0.004438 0.011359 -0.000841 -0.035275 -0.018007 0.005890 0.012118 1.817248 2.195557 0.395521 0.296059 1.637915 0.198232 1.618272 -0.000009 7 H 0.769264 7.133908 4.627920 0.102145 1.107753 0.79563273E+01 0.77837330E+02 1.754486 1.638690 -0.795925 2.489974 0.999377 3.488402 9.681715 0.494673 1.265647 -0.712399 -0.033009 0.016617 -0.002945 0.037072 -0.003881 0.003591 0.008060 0.002121 -0.044206 -0.018283 0.006654 0.011629 1.810743 2.473188 -0.252191 0.155984 1.457417 -0.073049 1.501624 -0.000005 8 H 2.403627 8.386735 5.614861 0.102660 1.262278 0.95950186E+01 0.98675755E+02 1.937676 1.818937 -1.065969 2.361165 0.996954 3.708172 10.660064 0.460597 1.293066 -0.706383 -0.006851 0.030615 0.015124 0.034828 -0.001795 0.007655 0.004797 0.008133 -0.038558 -0.016522 0.003731 0.012792 1.959014 1.662966 -0.249325 -0.109491 2.406751 0.376500 1.807324 -0.000001 9 H 4.528810 7.664513 5.728438 0.098595 1.186342 0.89575718E+01 0.91700034E+02 1.932852 1.810871 -1.309532 2.243143 0.993328 4.021695 12.020196 0.435824 1.372828 -0.687168 0.019038 0.022706 0.019236 0.035327 -0.002917 0.000976 0.006160 0.002007 -0.026067 -0.011532 0.003467 0.008065 1.975865 2.300093 0.349233 0.344389 1.791193 0.228801 1.836308 -0.000001 10 H 6.183180 7.882353 3.787192 0.124453 1.110354 0.83139087E+01 0.82769352E+02 1.801802 1.712690 -1.036360 2.393384 0.997481 3.555651 10.168042 0.465006 1.323073 -0.699986 -0.028323 0.028591 0.015308 0.043058 -0.010199 -0.009952 -0.003034 -0.015378 -0.023045 -0.018626 0.001866 0.016760 1.823465 2.004273 -0.316873 -0.359244 1.717935 0.119132 1.748186 -0.000003 11 H -1.544277 8.708926 2.208869 0.095292 1.107980 0.79996652E+01 0.78779893E+02 1.775797 1.656314 -1.126252 2.325335 0.996533 3.720053 10.537842 0.483635 1.286012 -0.705848 0.009069 0.034936 -0.007489 0.036863 0.002072 -0.014910 0.000211 -0.007859 -0.006581 -0.017545 0.004920 0.012625 1.824555 1.456089 0.066918 -0.056130 2.570332 -0.287771 1.447246 -0.000005 12 H -0.280038 7.313395 1.031328 0.102247 1.017575 0.73233045E+01 0.70584265E+02 1.690951 1.596467 -0.926215 2.431612 0.998109 3.545336 9.954054 0.486924 1.305102 -0.702851 0.019317 0.010374 -0.024531 0.032902 -0.004332 -0.017362 -0.002374 -0.010236 -0.014204 -0.021887 0.007850 0.014037 1.731277 1.760338 0.256689 -0.438319 1.547125 -0.290131 1.886369 -0.000008 13 H -0.272575 5.131558 1.398167 0.102258 0.998879 0.71561679E+01 0.68524113E+02 1.662887 1.573290 -0.871877 2.454660 0.998747 3.522947 9.834396 0.493145 1.297084 -0.704472 0.027158 -0.017594 -0.017560 0.036817 -0.002997 -0.015007 -0.003704 -0.004589 -0.017051 -0.018842 0.006083 0.012759 1.692752 1.725956 -0.344123 -0.299902 1.733312 0.291154 1.618988 -0.000008 14 H 7.569471 4.195218 2.904689 0.105096 1.019734 0.76238386E+01 0.75545931E+02 1.791698 1.703921 -1.489462 2.162003 0.992106 4.095358 12.351120 0.432825 1.428093 -0.675173 -0.005462 -0.038022 -0.001397 0.038438 0.001944 -0.007763 0.004647 -0.017749 -0.019983 -0.014721 0.001432 0.013289 1.811909 1.517083 0.093589 -0.068828 2.358374 0.008129 1.560270 -0.000005 15 H 6.095663 5.456399 7.186657 0.153999 0.871163 0.64611799E+01 0.61281595E+02 1.620629 1.572902 -1.194420 2.329387 0.993389 3.616961 10.587828 0.449744 1.435896 -0.675892 -0.008121 -0.009418 0.025620 0.028479 -0.001526 -0.007795 -0.003907 0.001861 -0.004188 -0.009547 0.001263 0.008284 1.663659 1.798356 0.131025 -0.338694 1.296740 -0.197526 1.895882 -0.000002 16 H 6.731882 6.697084 6.437313 0.149196 1.044403 0.86832003E+01 0.88733553E+02 1.821229 1.816597 -1.529474 2.158763 0.990808 4.010687 12.213765 0.420561 1.425176 -0.676695 0.012165 0.023664 0.004092 0.026920 0.000336 -0.001354 -0.005766 0.007367 -0.022370 -0.010643 0.002976 0.007667 1.810904 1.686111 -0.010002 0.075963 2.033959 -0.083871 1.712640 -0.000001 17 H 5.404916 -1.031585 10.985598 0.101642 1.206043 0.92083507E+01 0.94892061E+02 1.951591 1.834654 -1.391162 2.206738 0.992651 4.033258 12.082902 0.433611 1.370748 -0.687632 -0.022917 -0.010182 -0.026804 0.036706 -0.000765 -0.001870 0.001892 0.018133 0.016962 -0.012113 0.004106 0.008006 1.990665 2.337076 0.196733 0.407850 1.734440 0.167463 1.900479 -0.000002 18 H -1.775086 -0.950487 10.283251 0.105235 1.261801 0.96667809E+01 0.99757709E+02 1.946118 1.832733 -1.177046 2.310409 0.996066 3.750596 10.856933 0.455506 1.303009 -0.703910 0.009214 -0.012897 -0.034623 0.038078 0.006557 -0.000561 0.003065 0.025914 0.007881 -0.016345 0.003135 0.013211 1.966335 1.672691 -0.079392 -0.252092 1.737687 0.285175 2.488626 -0.000002 19 H -0.133463 -0.146897 11.731026 0.106330 1.099002 0.79513797E+01 0.78028100E+02 1.766239 1.654193 -0.909250 2.440817 0.998338 3.533332 9.925502 0.483656 1.290509 -0.706659 0.033468 0.007512 -0.014496 0.037238 0.004374 -0.003265 0.004018 0.024337 0.027203 -0.018219 0.006519 0.011701 1.820968 2.477793 0.207125 -0.212014 1.545931 -0.064352 1.439180 -0.000005 20 H 1.375595 2.357179 0.954304 0.102044 1.055175 0.77669421E+01 0.76531395E+02 1.772703 1.674709 -1.205143 2.297398 0.994902 3.804661 11.064084 0.459046 1.354129 -0.691284 0.023653 0.003997 0.028064 0.036920 0.003915 0.000067 0.007078 0.020908 0.029207 -0.017792 0.005998 0.011793 1.814380 2.167681 0.200172 0.431624 1.551766 0.177981 1.723695 -0.000009 21 H 8.607539 2.112673 1.664485 0.103219 1.031502 0.77917554E+01 0.77576873E+02 1.798202 1.717115 -1.465295 2.167282 0.992989 4.128421 12.451717 0.433526 1.419039 -0.676724 -0.003422 0.003376 0.036964 0.037276 -0.000122 0.001204 0.006781 0.009272 0.016614 -0.010336 0.001729 0.008607 1.807738 1.634092 -0.039614 -0.213620 1.565476 0.203581 2.223647 -0.000004 22 H 4.479144 3.358529 1.881194 0.112415 0.999905 0.73876412E+01 0.72637605E+02 1.770901 1.679817 -1.475088 2.173916 0.992343 4.024980 12.094912 0.434912 1.432350 -0.674616 0.004207 -0.004996 0.038074 0.038631 -0.007665 0.000667 0.001810 0.001728 0.039758 -0.014456 0.001047 0.013410 1.792679 1.495600 -0.082565 0.087685 1.559098 -0.130707 2.323339 -0.000005 23 H 2.991016 5.019599 1.182763 0.099374 0.991325 0.71223614E+01 0.68145499E+02 1.655299 1.570236 -0.878877 2.449846 0.998721 3.538458 9.885935 0.493124 1.298186 -0.704055 -0.024079 0.015176 0.022332 0.036178 -0.014250 -0.004612 -0.003601 0.003351 0.015096 -0.018288 0.006265 0.012023 1.683446 1.681110 -0.259500 -0.355042 1.575225 0.277068 1.794003 -0.000008 24 H 0.871518 3.369248 12.084811 0.100173 1.034356 0.74929527E+01 0.72641343E+02 1.707405 1.612962 -0.950198 2.416116 0.997868 3.595349 10.127239 0.485231 1.302047 -0.703192 -0.018847 0.025936 -0.009334 0.033392 -0.016448 -0.005798 -0.004244 -0.001009 0.024153 -0.022159 0.009419 0.012740 1.747890 1.792407 -0.485328 0.172961 1.984379 -0.201297 1.466885 -0.000008 25 H 2.076629 2.407035 10.506488 0.103735 1.074344 0.76749369E+01 0.74761688E+02 1.741470 1.624717 -1.021257 2.382880 0.997501 3.599834 10.123514 0.487517 1.289768 -0.705724 -0.010231 0.010388 -0.033010 0.036087 -0.014360 0.000431 0.000195 0.000908 0.018565 -0.017470 0.006190 0.011279 1.787114 1.426023 -0.062672 0.073941 1.516666 -0.413119 2.418655 -0.000004 26 H 3.829589 0.787375 11.142256 0.123241 1.081760 0.80120477E+01 0.79030210E+02 1.769686 1.680104 -1.018674 2.400716 0.997803 3.530547 10.049750 0.469998 1.321174 -0.700236 0.028993 -0.008131 -0.029631 0.042246 -0.007911 -0.011312 -0.005847 0.003389 0.029306 -0.018082 0.001694 0.016387 1.794342 2.003269 -0.307253 -0.363026 1.678242 0.104744 1.701515 -0.000003 27 H 1.819800 10.203513 12.935982 0.155911 0.866358 0.64263597E+01 0.60941821E+02 1.621832 1.574258 -1.224205 2.316895 0.993082 3.632913 10.675273 0.446620 1.446165 -0.673883 0.008719 -0.025814 0.004490 0.027615 -0.007739 -0.002666 -0.003419 0.000881 -0.004675 -0.009362 0.000813 0.008549 1.665144 1.789113 -0.356720 0.079575 1.955247 -0.093546 1.251074 -0.000003 28 H 3.311122 -2.020618 11.823715 0.151651 1.029068 0.85336638E+01 0.86875005E+02 1.806454 1.803331 -1.535654 2.156733 0.990797 4.004132 12.192424 0.421018 1.429047 -0.675867 -0.010490 0.000023 -0.024712 0.026846 -0.000954 -0.000411 -0.006342 0.012103 -0.004940 -0.010087 0.003136 0.006951 1.796194 1.675327 0.079451 -0.004611 1.738125 -0.125175 1.975129 -0.000002 29 H 1.857389 6.679084 8.945136 0.101288 1.032429 0.77781488E+01 0.77371962E+02 1.797009 1.713820 -1.456217 2.172053 0.993049 4.114097 12.384323 0.434824 1.416072 -0.677390 -0.002075 0.035566 0.009898 0.036976 0.000910 -0.000126 0.008336 -0.000026 -0.012995 -0.010056 0.002104 0.007952 1.807473 1.631139 -0.218272 -0.087228 2.131923 0.317146 1.659358 -0.000004 30 H 3.997011 5.931443 9.053491 0.100648 1.062819 0.77618114E+01 0.76354428E+02 1.771255 1.666190 -1.162928 2.314452 0.995376 3.783985 10.941513 0.464213 1.341274 -0.693967 0.022691 0.026283 0.009733 0.036062 -0.000556 0.004438 0.011359 -0.000841 -0.035275 -0.018007 0.005890 0.012118 1.817249 2.195558 0.395522 0.296059 1.637916 0.198232 1.618273 -0.000009 31 H 4.500213 3.722953 8.426861 0.102145 1.107753 0.79563270E+01 0.77837328E+02 1.754486 1.638691 -0.795926 2.489974 0.999377 3.488402 9.681716 0.494673 1.265647 -0.712399 0.033009 -0.016617 0.002945 0.037072 -0.003881 0.003591 0.008060 0.002121 -0.044206 -0.018283 0.006654 0.011629 1.810743 2.473188 -0.252191 0.155984 1.457417 -0.073049 1.501624 -0.000005 32 H 2.865850 2.470126 7.439920 0.102660 1.262278 0.95950180E+01 0.98675739E+02 1.937675 1.818936 -1.065969 2.361166 0.996954 3.708172 10.660061 0.460597 1.293065 -0.706383 0.006851 -0.030615 -0.015124 0.034828 -0.001795 0.007655 0.004797 0.008133 -0.038558 -0.016522 0.003731 0.012792 1.959013 1.662965 -0.249325 -0.109491 2.406751 0.376500 1.807323 -0.000001 33 H 0.740667 3.192348 7.326343 0.098595 1.186341 0.89575670E+01 0.91699975E+02 1.932852 1.810871 -1.309531 2.243143 0.993328 4.021694 12.020193 0.435824 1.372828 -0.687168 -0.019038 -0.022706 -0.019236 0.035327 -0.002917 0.000976 0.006160 0.002007 -0.026067 -0.011532 0.003467 0.008065 1.975864 2.300092 0.349233 0.344389 1.791193 0.228801 1.836308 -0.000001 34 H -0.913703 2.974508 9.267589 0.124453 1.110354 0.83139087E+01 0.82769352E+02 1.801802 1.712690 -1.036360 2.393384 0.997481 3.555651 10.168042 0.465006 1.323073 -0.699986 0.028323 -0.028591 -0.015308 0.043058 -0.010199 -0.009952 -0.003034 -0.015378 -0.023045 -0.018626 0.001866 0.016760 1.823465 2.004273 -0.316873 -0.359244 1.717935 0.119132 1.748186 -0.000003 35 H 6.813754 2.147935 10.845912 0.095292 1.107979 0.79996620E+01 0.78779855E+02 1.775797 1.656314 -1.126252 2.325335 0.996533 3.720052 10.537839 0.483635 1.286012 -0.705848 -0.009069 -0.034936 0.007489 0.036863 0.002072 -0.014910 0.000211 -0.007859 -0.006582 -0.017545 0.004920 0.012625 1.824555 1.456089 0.066918 -0.056130 2.570331 -0.287771 1.447246 -0.000005 36 H 5.549515 3.543466 12.023453 0.102247 1.017574 0.73232996E+01 0.70584209E+02 1.690950 1.596467 -0.926215 2.431612 0.998109 3.545335 9.954052 0.486924 1.305102 -0.702851 -0.019317 -0.010374 0.024531 0.032902 -0.004332 -0.017362 -0.002374 -0.010236 -0.014204 -0.021887 0.007850 0.014037 1.731277 1.760338 0.256689 -0.438319 1.547124 -0.290131 1.886368 -0.000008 37 H 5.542052 5.725303 11.656614 0.102258 0.998879 0.71561679E+01 0.68524113E+02 1.662887 1.573290 -0.871877 2.454660 0.998747 3.522947 9.834396 0.493145 1.297084 -0.704472 -0.027158 0.017594 0.017560 0.036817 -0.002997 -0.015007 -0.003704 -0.004589 -0.017051 -0.018842 0.006083 0.012759 1.692752 1.725956 -0.344123 -0.299902 1.733312 0.291153 1.618988 -0.000008 38 H -2.299994 6.661643 10.150092 0.105096 1.019734 0.76238396E+01 0.75545942E+02 1.791698 1.703921 -1.489462 2.162003 0.992106 4.095358 12.351119 0.432825 1.428093 -0.675173 0.005462 0.038022 0.001397 0.038438 0.001944 -0.007763 0.004647 -0.017750 -0.019983 -0.014721 0.001432 0.013289 1.811909 1.517083 0.093589 -0.068828 2.358374 0.008129 1.560270 -0.000005 39 H -0.826186 5.400462 5.868124 0.153999 0.871162 0.64611740E+01 0.61281532E+02 1.620629 1.572902 -1.194420 2.329388 0.993389 3.616960 10.587828 0.449743 1.435897 -0.675892 0.008121 0.009418 -0.025620 0.028479 -0.001526 -0.007795 -0.003907 0.001861 -0.004188 -0.009547 0.001263 0.008284 1.663659 1.798356 0.131025 -0.338694 1.296740 -0.197526 1.895882 -0.000002 40 H -1.462405 4.159777 6.617468 0.149196 1.044402 0.86831962E+01 0.88733500E+02 1.821228 1.816597 -1.529474 2.158763 0.990808 4.010686 12.213761 0.420561 1.425176 -0.676695 -0.012165 -0.023664 -0.004092 0.026920 0.000336 -0.001354 -0.005766 0.007367 -0.022370 -0.010643 0.002976 0.007667 1.810903 1.686111 -0.010002 0.075963 2.033959 -0.083871 1.712640 -0.000001 41 H -0.135439 11.888446 2.069183 0.101642 1.206044 0.92083569E+01 0.94892139E+02 1.951592 1.834654 -1.391163 2.206738 0.992651 4.033259 12.082905 0.433611 1.370748 -0.687632 0.022917 0.010182 0.026804 0.036706 -0.000765 -0.001870 0.001892 0.018133 0.016962 -0.012113 0.004106 0.008006 1.990665 2.337077 0.196733 0.407850 1.734441 0.167463 1.900479 -0.000002 42 H -2.370737 11.807348 2.771530 0.105235 1.261801 0.96667815E+01 0.99757724E+02 1.946118 1.832733 -1.177047 2.310409 0.996066 3.750596 10.856936 0.455505 1.303010 -0.703910 -0.009214 0.012897 0.034623 0.038078 0.006557 -0.000561 0.003065 0.025914 0.007881 -0.016345 0.003135 0.013211 1.966335 1.672691 -0.079392 -0.252092 1.737687 0.285175 2.488627 -0.000002 43 H 5.402940 11.003758 1.323755 0.106330 1.099002 0.79513793E+01 0.78028097E+02 1.766239 1.654193 -0.909250 2.440817 0.998338 3.533332 9.925503 0.483656 1.290509 -0.706659 -0.033468 -0.007512 0.014496 0.037238 0.004374 -0.003265 0.004018 0.024337 0.027203 -0.018219 0.006519 0.011701 1.820968 2.477793 0.207125 -0.212014 1.545931 -0.064352 1.439181 -0.000005 44 H 3.893882 8.499682 12.100477 0.102044 1.055176 0.77669459E+01 0.76531442E+02 1.772703 1.674710 -1.205143 2.297398 0.994902 3.804662 11.064088 0.459046 1.354129 -0.691284 -0.023653 -0.003996 -0.028064 0.036920 0.003915 0.000067 0.007078 0.020908 0.029207 -0.017792 0.005998 0.011793 1.814381 2.167681 0.200173 0.431624 1.551766 0.177981 1.723695 -0.000009 45 H -3.338062 8.744188 11.390296 0.103219 1.031502 0.77917564E+01 0.77576883E+02 1.798202 1.717114 -1.465295 2.167282 0.992989 4.128421 12.451716 0.433526 1.419039 -0.676724 0.003422 -0.003376 -0.036964 0.037276 -0.000122 0.001204 0.006781 0.009272 0.016614 -0.010336 0.001729 0.008607 1.807738 1.634092 -0.039614 -0.213620 1.565476 0.203581 2.223647 -0.000004 46 H 0.790333 7.498332 11.173587 0.112415 0.999905 0.73876390E+01 0.72637581E+02 1.770901 1.679816 -1.475089 2.173916 0.992343 4.024980 12.094913 0.434912 1.432350 -0.674616 -0.004207 0.004996 -0.038074 0.038631 -0.007665 0.000667 0.001810 0.001727 0.039758 -0.014456 0.001047 0.013410 1.792679 1.495600 -0.082565 0.087685 1.559098 -0.130707 2.323339 -0.000005 47 H 2.278461 5.837262 11.872018 0.099374 0.991325 0.71223615E+01 0.68145497E+02 1.655299 1.570235 -0.878877 2.449846 0.998721 3.538458 9.885933 0.493124 1.298186 -0.704056 0.024079 -0.015176 -0.022332 0.036178 -0.014250 -0.004612 -0.003601 0.003351 0.015097 -0.018288 0.006265 0.012023 1.683445 1.681109 -0.259500 -0.355042 1.575224 0.277068 1.794003 -0.000008 48 H 4.397959 7.487613 0.969970 0.100173 1.034356 0.74929534E+01 0.72641349E+02 1.707405 1.612962 -0.950199 2.416116 0.997868 3.595349 10.127238 0.485231 1.302047 -0.703192 0.018847 -0.025936 0.009334 0.033392 -0.016448 -0.005798 -0.004244 -0.001009 0.024153 -0.022159 0.009419 0.012740 1.747890 1.792407 -0.485328 0.172961 1.984379 -0.201297 1.466885 -0.000008 49 H 3.192848 8.449826 2.548293 0.103735 1.074343 0.76749364E+01 0.74761688E+02 1.741470 1.624717 -1.021257 2.382880 0.997501 3.599834 10.123517 0.487517 1.289769 -0.705724 0.010231 -0.010388 0.033010 0.036087 -0.014360 0.000431 0.000195 0.000908 0.018565 -0.017470 0.006190 0.011279 1.787115 1.426024 -0.062672 0.073941 1.516666 -0.413119 2.418656 -0.000004 50 H 1.439888 10.069486 1.912525 0.123241 1.081760 0.80120473E+01 0.79030214E+02 1.769687 1.680105 -1.018674 2.400716 0.997803 3.530547 10.049754 0.469998 1.321175 -0.700236 -0.028993 0.008131 0.029631 0.042246 -0.007911 -0.011312 -0.005847 0.003389 0.029305 -0.018081 0.001694 0.016387 1.794343 2.003270 -0.307253 -0.363026 1.678243 0.104744 1.701516 -0.000003 51 H 3.449677 0.653348 0.118799 0.155911 0.866358 0.64263562E+01 0.60941779E+02 1.621831 1.574257 -1.224205 2.316895 0.993082 3.632912 10.675269 0.446620 1.446165 -0.673883 -0.008719 0.025815 -0.004490 0.027615 -0.007739 -0.002666 -0.003419 0.000881 -0.004675 -0.009362 0.000813 0.008549 1.665144 1.789113 -0.356720 0.079575 1.955246 -0.093546 1.251073 -0.000003 52 H 1.958355 12.877479 1.231066 0.151651 1.029068 0.85336643E+01 0.86875013E+02 1.806454 1.803331 -1.535654 2.156733 0.990797 4.004132 12.192425 0.421017 1.429048 -0.675867 0.010490 -0.000023 0.024712 0.026846 -0.000954 -0.000411 -0.006342 0.012103 -0.004940 -0.010087 0.003136 0.006951 1.796194 1.675327 0.079451 -0.004611 1.738126 -0.125175 1.975129 -0.000002 53 Pb 6.034245 1.314363 4.443325 0.912935 283.753084 0.94153004E+04 0.43601194E+06 28.143037 25.858750 0.539448 1.724764 0.999941 125.690072 376.825873 0.496626 0.266325 -1.303286 -0.002088 0.188634 -0.155619 0.244549 -0.108460 -0.125503 0.050557 -0.573657 0.628061 -0.431987 0.143517 0.288471 28.889177 29.704223 0.790403 1.077027 28.127309 2.099630 28.835999 -0.000025 54 Pb -0.764768 9.542498 8.611456 0.912935 283.753038 0.94152984E+04 0.43601182E+06 28.143032 25.858745 0.539449 1.724765 0.999941 125.690073 376.825851 0.496626 0.266325 -1.303286 0.002088 -0.188634 0.155619 0.244550 -0.108460 -0.125503 0.050557 -0.573656 0.628060 -0.431987 0.143517 0.288471 28.889172 29.704218 0.790403 1.077027 28.127305 2.099629 28.835994 -0.000026 55 C 4.220036 5.879533 4.860295 -0.158515 36.782657 0.55026071E+03 0.13676204E+05 9.655169 7.865357 -0.083854 1.955052 0.998392 30.064423 87.911531 0.584533 0.421599 -1.064433 -0.080833 0.017908 0.007415 0.083125 -0.002051 0.000229 -0.003314 0.010986 -0.009204 -0.006999 -0.000467 0.007466 10.777137 16.269660 -1.225331 0.686477 9.241629 1.838001 6.820123 0.000001 56 C 3.208189 5.052064 4.386406 -0.078551 29.566432 0.42319939E+03 0.99815783E+04 8.530651 7.031483 -0.134789 1.941891 0.998601 29.496064 87.742553 0.592750 0.438107 -1.040364 -0.009344 0.026010 0.031545 0.041939 0.013972 -0.014307 0.007673 -0.064437 0.089102 -0.052912 0.018797 0.034115 9.233843 13.616148 -0.535661 0.954487 8.040714 1.625548 6.044666 -0.000004 57 C 1.949409 5.491506 4.322438 -0.081733 28.360727 0.41369147E+03 0.96558069E+04 8.198795 6.881461 0.110914 2.025523 0.999064 28.714617 83.656555 0.611333 0.429256 -1.050694 0.023392 0.008216 0.032004 0.040484 0.015185 0.006556 0.009543 -0.026830 0.000328 -0.020558 -0.004809 0.025367 8.740715 12.611210 -0.624665 0.821220 7.843351 1.425036 5.767583 -0.000002 58 C 1.638107 6.791580 4.731053 -0.080928 27.295273 0.40560694E+03 0.93887179E+04 7.910449 6.757448 0.310208 2.088411 0.999635 28.288777 81.172600 0.626778 0.422174 -1.058646 0.021934 -0.012061 0.012589 0.028018 -0.022449 -0.005247 -0.007698 0.016568 -0.027468 -0.024873 -0.003634 0.028507 8.288955 11.322842 -0.013657 1.389284 7.655105 1.233211 5.888917 -0.000001 59 C 2.614492 7.536966 5.274132 -0.066951 27.245099 0.37192251E+03 0.84702023E+04 7.977202 6.512422 0.099474 2.029323 0.999426 28.071184 81.323167 0.628928 0.427626 -1.049552 0.012079 -0.034378 0.013187 0.038751 -0.007017 -0.000364 -0.005387 -0.033096 0.013892 -0.020374 0.002638 0.017736 8.506839 11.663597 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0.019878 10.273943 9.269848 -4.401795 -1.005749 11.687608 -0.879763 9.864373 -0.000002 101 C 0.855748 7.254661 12.079589 -0.089993 30.095271 0.43013825E+03 0.10165823E+05 8.575345 7.059393 -0.061579 1.963569 0.998868 29.471185 87.174924 0.596504 0.434468 -1.044663 -0.005516 -0.008271 0.030327 0.031915 0.029742 0.006846 0.001553 0.005699 0.042021 -0.037118 0.011088 0.026030 9.270164 8.730053 -4.133973 -0.138329 9.582700 -0.234531 9.497739 -0.000005 102 C 1.720278 6.255257 12.493425 -0.069476 28.394779 0.40176939E+03 0.92806254E+04 8.132424 6.736110 0.260893 2.076718 0.999679 28.059342 80.510481 0.626084 0.423519 -1.057484 -0.016686 0.020000 0.025931 0.036754 -0.005296 -0.016121 0.010866 0.014556 -0.007698 -0.017824 -0.006110 0.023934 8.702798 7.785021 -3.330645 -0.067925 8.727961 -1.121333 9.595413 0.000003 103 C 3.812687 8.180691 0.731068 -0.080809 26.308298 0.37591857E+03 0.85738742E+04 7.763376 6.551064 0.089668 2.021381 0.999595 28.172474 81.359158 0.627280 0.428116 -1.050505 -0.017577 0.016028 -0.014765 0.027998 -0.002137 0.013134 -0.010005 -0.010679 -0.047643 -0.024410 0.005280 0.019130 8.124398 7.077451 -2.725845 -0.583980 7.782367 -0.994263 9.513376 -0.000003 104 C 3.086446 8.714037 1.652735 -0.077386 28.530969 0.40419977E+03 0.93407110E+04 8.122209 6.722242 0.259946 2.068637 0.999757 28.346255 81.063024 0.632206 0.419241 -1.061323 -0.011271 0.022829 -0.028726 0.038385 -0.007841 0.017952 -0.019581 -0.002412 0.041222 -0.019952 -0.014756 0.034708 8.698392 8.099264 -3.324729 -0.375578 8.201819 -1.401175 9.794092 -0.000000 105 C 2.073572 9.742930 1.302867 -0.122067 31.587362 0.47603194E+03 0.11450598E+05 8.690899 7.308060 0.219850 2.038483 0.999675 29.918753 87.061371 0.605222 0.420726 -1.061244 0.017034 -0.024184 -0.013448 0.032494 0.001014 -0.031288 0.016436 0.003438 0.038173 -0.033431 -0.006441 0.039873 9.300547 9.535512 -3.721195 -0.473008 9.406067 -2.003886 8.960063 0.000000 106 C 1.909010 13.035412 0.266318 -0.389344 32.369337 0.54349052E+03 0.13585471E+05 8.939469 7.742537 -0.513122 1.812044 0.996606 32.812690 99.034756 0.592403 0.413624 -1.060137 0.120820 0.037756 -0.046089 0.134711 0.004248 -0.021617 -0.011095 0.073796 -0.004674 -0.039436 -0.008660 0.048096 10.209888 12.698114 3.271783 -0.055945 11.651892 0.686407 6.279658 -0.000005 107 I 3.036178 0.976008 4.212125 -0.539150 497.648980 0.21736978E+05 0.12377428E+07 38.287737 36.667048 1.735292 1.880539 0.999599 172.840493 569.980421 0.463757 0.231944 -1.352449 -0.387759 0.060489 0.019925 0.392954 0.083559 -0.070509 0.092079 0.263223 -0.180654 -0.207575 0.013467 0.194108 38.617743 45.654164 3.622847 -1.723253 35.067633 4.909502 35.131431 0.000017 108 I -0.389952 1.483520 4.822697 -0.536326 497.036237 0.21653225E+05 0.12317238E+07 38.250187 36.589172 1.742912 1.883067 0.999612 172.583749 568.753764 0.464410 0.231854 -1.352648 0.391712 -0.011106 -0.061488 0.396664 -0.083638 0.066150 0.093410 0.248124 -0.199033 -0.204219 0.015450 0.188770 38.616588 45.627277 -2.167654 3.366217 33.331098 4.718598 36.891390 0.000018 109 I 2.233299 9.880853 8.842656 -0.539150 497.648997 0.21736979E+05 0.12377429E+07 38.287738 36.667049 1.735292 1.880539 0.999599 172.840497 569.980437 0.463757 0.231944 -1.352449 0.387759 -0.060488 -0.019926 0.392954 0.083559 -0.070509 0.092079 0.263222 -0.180656 -0.207575 0.013467 0.194108 38.617743 45.654165 3.622847 -1.723254 35.067634 4.909502 35.131432 0.000017 110 I 5.659429 9.373341 8.232084 -0.536326 497.036348 0.21653231E+05 0.12317242E+07 38.250193 36.589178 1.742911 1.883067 0.999612 172.583763 568.753837 0.464410 0.231854 -1.352648 -0.391712 0.011106 0.061488 0.396664 -0.083638 0.066150 0.093410 0.248123 -0.199034 -0.204219 0.015450 0.188769 38.616594 45.627285 -2.167654 3.366217 33.331103 4.718599 36.891396 0.000018 111 O 5.877546 3.689482 4.783272 -0.651434 39.434906 0.73306378E+03 0.19026923E+05 9.250507 8.528244 -0.141603 2.000108 0.992810 29.212682 79.571466 0.634265 0.372056 -1.129808 0.001436 -0.025563 -0.004980 0.026083 0.004475 0.002789 0.014896 -0.106701 -0.060151 -0.043730 -0.022444 0.066174 9.462822 7.504943 0.197242 0.044295 13.076599 1.360764 7.806924 -0.000003 112 O 6.153634 1.404967 2.037851 -0.654219 39.879158 0.74713679E+03 0.19472374E+05 9.305702 8.597160 -0.115697 2.006022 0.992760 29.348695 79.942962 0.633499 0.370972 -1.131343 -0.003584 0.000620 0.024565 0.024833 0.001584 0.003307 -0.000384 -0.018723 0.220548 -0.046345 -0.027264 0.073608 9.511312 7.533352 -0.000524 0.155027 7.545639 0.449161 13.454946 -0.000004 113 O -0.608069 7.167379 8.271509 -0.651434 39.434909 0.73306386E+03 0.19026926E+05 9.250508 8.528245 -0.141603 2.000108 0.992810 29.212683 79.571473 0.634265 0.372056 -1.129808 -0.001436 0.025563 0.004980 0.026083 0.004475 0.002789 0.014896 -0.106701 -0.060151 -0.043730 -0.022444 0.066174 9.462823 7.504943 0.197242 0.044295 13.076601 1.360764 7.806925 -0.000003 114 O -0.884157 9.451894 11.016930 -0.654218 39.879155 0.74713673E+03 0.19472372E+05 9.305702 8.597159 -0.115697 2.006022 0.992760 29.348694 79.942958 0.633499 0.370972 -1.131343 0.003584 -0.000620 -0.024565 0.024833 0.001584 0.003307 -0.000384 -0.018723 0.220548 -0.046345 -0.027264 0.073608 9.511312 7.533351 -0.000524 0.155027 7.545638 0.449160 13.454945 -0.000004 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -0.000318 The total net atomic charge of the unit cell is -0.000011 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= 7740 The rms potential error without charges in kcal/mol is= 5.40570 The rms potential error with partial charges in kcal/mol is= 1.04334 The RRMSE value at monopole order= 0.19301 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.07453 The RRMSE value at monopole order with cloud penetration is= 0.19878 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.54379 The RRMSE value at dipole order= 0.10059 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.51926 The RRMSE value at dipole order with cloud penetration= 0.09606 ****************************************************** 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.