120 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 10.925000 0.000000 0.000000 }, { -1.880054 10.783335 0.000000 }, { -2.241081 -1.676149 13.688859 }] Zn 0.391243 6.306475 12.139417 0.846892 Zn 0.296180 6.230836 9.169345 0.853853 Zn 6.412622 2.800711 1.549442 0.846892 Zn 6.507685 2.876350 4.519514 0.853853 H 1.414249 -0.363913 8.740336 0.121260 H 0.892278 1.946185 8.693794 0.114452 H 1.220818 2.117142 12.660826 0.116302 H 1.652333 -0.161539 12.723794 0.117155 H 6.824386 5.924001 8.554168 0.117495 H 4.512192 6.181762 8.721172 0.112122 H 4.809933 6.460982 12.675883 0.116181 H 7.121471 6.357831 12.514355 0.121667 H 2.126804 9.660081 0.895251 0.113551 H 1.581202 5.470741 2.559817 0.121977 H 2.177119 5.841439 0.377813 0.095579 H 2.960123 7.561516 5.229144 0.124956 H 2.477046 7.141075 7.456321 0.101711 H -1.128864 6.146526 6.525479 0.108179 H 2.221877 10.101140 3.986196 0.172840 H 3.222471 -0.082028 2.836332 0.171812 H 0.674790 9.849743 3.969769 0.167033 H -0.915124 6.133392 3.110109 0.168082 H 9.043741 5.884935 4.320204 0.175855 H -1.681246 7.335745 3.761698 0.176247 H 5.389616 9.471099 4.948523 0.121260 H 5.911587 7.161001 4.995065 0.114453 H 5.583047 6.990044 1.028033 0.116303 H 5.151532 9.268725 0.965065 0.117155 H -0.020521 3.183185 5.134691 0.117496 H 2.291673 2.925424 4.967687 0.112122 H 1.993932 2.646204 1.012976 0.116181 H -0.317606 2.749355 1.174504 0.121667 H 4.677061 -0.552895 12.793608 0.113551 H 5.222663 3.636445 11.129042 0.121977 H 4.626746 3.265747 13.311046 0.095579 H 3.843742 1.545670 8.459715 0.124956 H 4.326819 1.966111 6.232538 0.101711 H 7.932729 2.960660 7.163380 0.108180 H 4.581988 -0.993954 9.702663 0.172840 H 3.581394 9.189214 10.852527 0.171812 H 6.129075 -0.742557 9.719090 0.167033 H 7.718989 2.973794 10.578750 0.168082 H -2.239876 3.222251 9.368655 0.175856 H 8.485111 1.771441 9.927161 0.176248 C 0.020071 8.809395 10.784083 0.583357 C 1.577613 -0.475850 10.755337 -0.018545 C 1.358744 0.124909 9.530184 -0.127607 C 1.045477 1.525111 9.508281 -0.123046 C 0.967617 2.243506 10.651301 -0.021206 C 1.230741 1.623672 11.873716 -0.108475 C 1.510203 0.256803 11.905201 -0.112376 C 0.677887 3.725393 10.578750 0.598201 C -2.214791 6.118030 10.395320 0.591414 C 7.198922 6.170042 10.525364 -0.012690 C 6.427964 6.071689 9.382344 -0.121141 C 5.031423 6.201698 9.491855 -0.119829 C 4.420377 6.356035 10.706057 -0.023642 C 5.210211 6.387627 11.839494 -0.114614 C 6.599973 6.311847 11.745041 -0.110699 C 2.923296 6.407661 10.812830 0.584529 C 2.028061 8.803198 1.244317 0.012914 C 1.675008 8.664815 2.585825 0.097760 C 1.501616 7.397053 3.093682 0.059500 C 1.692744 6.340760 2.253186 -0.182351 C 2.054189 6.575500 0.934949 0.100735 C 1.128971 7.154726 4.509110 0.052032 C 2.106085 7.283831 5.471437 -0.174448 C 1.824594 7.002533 6.808838 0.072750 C -0.286014 6.429719 6.255809 0.020528 C -0.099871 6.707565 4.893767 0.108556 C 1.458073 9.952039 3.424953 -0.513341 C -1.249738 6.496338 3.932809 -0.517598 C 6.783794 0.297791 2.904776 0.583358 C 5.226252 9.583036 2.933522 -0.018545 C 5.445121 8.982277 4.158675 -0.127607 C 5.758388 7.582075 4.180578 -0.123046 C 5.836248 6.863680 3.037558 -0.021206 C 5.573124 7.483514 1.815143 -0.108475 C 5.293662 8.850383 1.783658 -0.112376 C 6.125978 5.381793 3.110109 0.598201 C 9.018656 2.989156 3.293539 0.591415 C -0.395057 2.937144 3.163495 -0.012690 C 0.375901 3.035497 4.306515 -0.121141 C 1.772442 2.905488 4.197004 -0.119829 C 2.383488 2.751151 2.982802 -0.023642 C 1.593654 2.719559 1.849365 -0.114614 C 0.203892 2.795339 1.943818 -0.110699 C 3.880569 2.699525 2.876029 0.584529 C 4.775804 0.303988 12.444542 0.012914 C 5.128857 0.442371 11.103034 0.097760 C 5.302249 1.710133 10.595177 0.059500 C 5.111121 2.766426 11.435673 -0.182350 C 4.749676 2.531686 12.753910 0.100736 C 5.674894 1.952460 9.179749 0.052032 C 4.697780 1.823355 8.217422 -0.174448 C 4.979271 2.104653 6.880021 0.072750 C 7.089879 2.677467 7.433050 0.020528 C 6.903736 2.399621 8.795092 0.108556 C 5.345792 -0.844853 10.263906 -0.513341 C 8.053603 2.610848 9.756050 -0.517599 N 2.228730 7.752755 0.435306 -0.182096 N 0.628029 6.537157 7.166118 -0.178687 N 4.575135 1.354431 13.253553 -0.182096 N 6.175836 2.570029 6.522741 -0.178687 O 0.082824 8.191000 9.669810 -0.570008 O 0.190154 8.312916 11.932578 -0.532697 O 0.630233 4.344458 11.687548 -0.568920 O 0.459837 4.249529 9.468584 -0.550997 O -1.721228 6.106541 9.238611 -0.549781 O -1.577568 6.145040 11.478108 -0.571536 O 2.273982 6.362727 9.735517 -0.570905 O 2.429718 6.488163 11.969538 -0.540247 O 6.721041 0.916186 4.019049 -0.570008 O 6.613711 0.794270 1.756281 -0.532697 O 6.173632 4.762728 2.001311 -0.568920 O 6.344028 4.857657 4.220275 -0.550997 O 8.525093 3.000645 4.450248 -0.549781 O 8.381433 2.962146 2.210751 -0.571536 O 4.529883 2.744459 3.953342 -0.570905 O 4.374147 2.619023 1.719321 -0.540246 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 0.391243 6.306475 12.139417 0.846892 99.276683 0.19481248E+04 0.62681058E+05 17.908645 14.803505 0.311928 1.953860 0.996576 47.115079 129.746749 0.451277 0.421836 -1.127709 0.001097 -0.003109 0.004282 0.005404 -0.003262 0.019147 0.007916 -0.014585 -0.322333 -0.110189 0.048380 0.061809 21.222155 20.894787 -0.541160 -1.060611 21.369091 -1.078389 21.402586 -0.000004 2 Zn 0.296180 6.230836 9.169345 0.853853 102.846447 0.19737240E+04 0.63730276E+05 18.167778 14.755878 0.269651 1.941357 0.996598 47.150818 130.195385 0.458534 0.413690 -1.132900 0.001657 -0.001693 -0.003434 0.004172 -0.000113 0.009901 0.010348 0.014338 -0.319906 -0.107913 0.046825 0.061088 21.813634 21.903439 -0.055354 -1.475390 21.552044 -1.672156 21.985419 -0.000003 3 Zn 6.412622 2.800711 1.549442 0.846892 99.276684 0.19481249E+04 0.62681062E+05 17.908644 14.803505 0.311929 1.953860 0.996576 47.115079 129.746745 0.451277 0.421836 -1.127709 -0.001097 0.003109 -0.004282 0.005404 -0.003262 0.019147 0.007916 -0.014585 -0.322332 -0.110189 0.048380 0.061809 21.222152 20.894784 -0.541160 -1.060611 21.369088 -1.078389 21.402585 -0.000004 4 Zn 6.507685 2.876350 4.519514 0.853853 102.846458 0.19737242E+04 0.63730285E+05 18.167779 14.755878 0.269651 1.941357 0.996598 47.150822 130.195393 0.458534 0.413690 -1.132900 -0.001657 0.001693 0.003434 0.004172 -0.000113 0.009901 0.010348 0.014338 -0.319906 -0.107913 0.046825 0.061088 21.813634 21.903439 -0.055354 -1.475390 21.552045 -1.672156 21.985419 -0.000003 5 H 1.414249 -0.363913 8.740336 0.121260 1.095019 0.79666663E+01 0.76914694E+02 1.652292 1.573061 -1.012428 2.397822 0.998547 3.257183 8.591679 0.544663 1.164785 -0.737264 -0.000032 -0.021039 -0.034832 0.040693 -0.001672 0.001711 0.002651 -0.012437 0.052812 -0.015370 -0.002643 0.018013 1.671095 1.345209 -0.055955 -0.033927 1.755979 0.357089 1.912096 0.000003 6 H 0.892278 1.946185 8.693794 0.114452 1.039760 0.74769653E+01 0.71283431E+02 1.612103 1.534757 -0.990912 2.403335 0.998742 3.288549 8.712414 0.543823 1.181367 -0.732268 -0.006880 0.016253 -0.034511 0.038762 -0.002391 0.002232 0.000257 -0.009247 0.051241 -0.013906 -0.003339 0.017245 1.634145 1.385513 -0.122849 0.116488 1.597066 -0.295199 1.919856 0.000002 7 H 1.220818 2.117142 12.660826 0.116302 1.009264 0.72647758E+01 0.70223892E+02 1.708330 1.610842 -1.116897 2.351851 0.996396 3.622194 10.349346 0.473073 1.339414 -0.694884 0.003071 0.020100 0.034464 0.040015 -0.000874 0.002610 0.007136 -0.009661 0.034606 -0.011251 -0.003685 0.014936 1.753795 1.386686 -0.088577 -0.050028 1.798177 0.371325 2.076522 0.000001 8 H 1.652333 -0.161539 12.723794 0.117155 1.061252 0.77504173E+01 0.76117269E+02 1.765582 1.663545 -1.225465 2.302208 0.994961 3.664165 10.542373 0.465771 1.338983 -0.695149 0.005280 -0.016799 0.035744 0.039846 -0.000936 0.003493 -0.005204 -0.007533 0.034486 -0.010081 -0.003748 0.013829 1.810542 1.437047 -0.097102 0.093571 1.807852 -0.324588 2.186725 0.000004 9 H 6.824386 5.924001 8.554168 0.117495 1.074780 0.78256644E+01 0.75962563E+02 1.690848 1.604145 -1.026306 2.390673 0.998178 3.406242 9.304212 0.511718 1.233097 -0.719699 0.014252 -0.005925 -0.036142 0.039299 -0.002336 0.000615 0.002960 0.012892 0.051377 -0.015697 -0.001707 0.017404 1.717970 1.722129 -0.066363 -0.321037 1.393888 0.123492 2.037893 0.000005 10 H 4.512192 6.181762 8.721172 0.112122 1.029254 0.73705299E+01 0.70509602E+02 1.645876 1.557315 -0.993624 2.403118 0.998452 3.378510 9.173654 0.518885 1.233915 -0.719287 -0.018465 -0.000691 -0.031954 0.036912 -0.002065 0.001833 0.001346 0.010481 0.046571 -0.013491 -0.002262 0.015753 1.682029 1.803838 -0.063574 0.404276 1.316901 -0.015200 1.925347 0.000001 11 H 4.809933 6.460982 12.675883 0.116181 1.006035 0.71247016E+01 0.67877738E+02 1.645868 1.549967 -1.007774 2.401718 0.998003 3.422560 9.407212 0.508436 1.264472 -0.711790 -0.014362 0.003209 0.035752 0.038662 -0.000734 -0.000433 0.002785 0.011352 0.037846 -0.012335 -0.000611 0.012946 1.679867 1.664228 -0.059457 -0.376977 1.338497 0.065363 2.036876 0.000004 12 H 7.121471 6.357831 12.514355 0.121667 1.036911 0.74578575E+01 0.70883238E+02 1.597811 1.525190 -0.931259 2.438633 0.998911 3.207168 8.416660 0.550950 1.169674 -0.735879 0.020856 0.003297 0.033314 0.039442 0.000718 0.003520 0.001657 0.011926 0.049687 -0.014357 -0.002938 0.017295 1.613777 1.767392 0.033662 0.369506 1.267623 0.050192 1.806315 0.000005 13 H 2.126804 9.660081 0.895251 0.113551 1.042807 0.74459128E+01 0.72245903E+02 1.740418 1.627605 -1.031154 2.400072 0.997738 3.508992 9.966402 0.473151 1.334171 -0.697236 0.006102 0.042613 -0.016362 0.046052 -0.000652 -0.003831 -0.000526 -0.023318 -0.007144 -0.012021 -0.000859 0.012880 1.797323 1.375653 0.105749 -0.073490 2.285588 -0.354134 1.730727 0.000005 14 H 1.581202 5.470741 2.559817 0.121977 0.958679 0.69028360E+01 0.66425736E+02 1.695090 1.603173 -1.383699 2.224784 0.993059 3.806554 11.149069 0.455861 1.396254 -0.682033 -0.002863 -0.030199 0.012317 0.032740 0.001395 -0.005430 -0.002067 -0.012888 0.013389 -0.010655 0.002678 0.007977 1.730609 1.363737 0.114313 -0.106277 2.321285 -0.278294 1.506803 0.000002 15 H 2.177119 5.841439 0.377813 0.095579 1.083181 0.76230940E+01 0.74099276E+02 1.754970 1.621954 -0.966890 2.415404 0.998264 3.540717 9.932821 0.486908 1.294127 -0.705430 0.006652 -0.036660 -0.025752 0.045293 -0.000094 -0.000720 0.002669 -0.024003 -0.007702 -0.010782 -0.002943 0.013724 1.818056 1.375067 -0.127108 -0.162132 2.074729 0.510272 2.004373 0.000002 16 H 2.960123 7.561516 5.229144 0.124956 0.942953 0.67608134E+01 0.63924788E+02 1.606748 1.534456 -1.076159 2.374012 0.997504 3.461937 9.652251 0.496015 1.305995 -0.702170 0.031850 0.008376 -0.007867 0.033859 0.005099 0.006121 -0.000753 0.016481 0.018244 -0.013060 0.000895 0.012166 1.623512 2.018714 0.242502 -0.253106 1.347588 -0.120781 1.504236 0.000001 17 H 2.477046 7.141075 7.456321 0.101711 1.076884 0.73343363E+01 0.70216134E+02 1.709851 1.560883 -0.958022 2.419494 0.998665 3.430817 9.379733 0.513593 1.245693 -0.716159 0.033869 0.011100 0.030112 0.046659 0.011799 0.001478 0.002719 0.026243 -0.007022 -0.016759 -0.002318 0.019077 1.791040 1.815951 0.078223 0.553724 1.336156 0.054099 2.221012 0.000000 18 H -1.128864 6.146526 6.525479 0.108179 1.059380 0.74792535E+01 0.71896257E+02 1.693296 1.581405 -0.891570 2.459990 0.999255 3.342572 9.132895 0.508158 1.253890 -0.715566 -0.039762 -0.011755 0.013838 0.043712 0.005119 0.002266 -0.004171 0.019565 -0.003289 -0.012372 0.000661 0.011712 1.741219 2.147270 0.299781 -0.273355 1.393515 -0.099636 1.682870 0.000005 19 H 2.221877 10.101140 3.986196 0.172840 0.912962 0.69679461E+01 0.66686282E+02 1.618922 1.593909 -1.003187 2.428359 0.997768 3.356900 9.557894 0.468081 1.367267 -0.691002 0.014166 0.004896 0.006673 0.016407 0.000406 0.004662 0.002944 0.002143 -0.001054 -0.005289 -0.000646 0.005935 1.610612 1.823282 0.135378 0.333803 1.454035 0.089515 1.554519 0.000002 20 H 3.222471 -0.082028 2.836332 0.171812 0.899385 0.64754149E+01 0.60934733E+02 1.611515 1.541943 -1.046835 2.411107 0.997438 3.332951 9.454242 0.472725 1.376893 -0.688799 0.000106 0.011335 -0.012632 0.016973 0.001960 0.000496 -0.001456 -0.001603 0.015409 -0.004839 -0.000593 0.005432 1.641381 1.296111 -0.120067 0.039083 2.090803 -0.361260 1.537230 0.000003 21 H 0.674790 9.849743 3.969769 0.167033 0.957048 0.71315885E+01 0.67182945E+02 1.542790 1.512638 -0.839493 2.495237 0.999825 3.059190 8.053107 0.540404 1.203136 -0.729027 -0.013987 -0.000858 0.004992 0.014876 0.002600 -0.003461 0.003941 0.007787 -0.007736 -0.007936 0.001289 0.006648 1.531703 1.723134 0.066216 -0.349463 1.388809 -0.057632 1.483168 0.000004 22 H -0.915124 6.133392 3.110109 0.168082 0.970418 0.74624841E+01 0.72223270E+02 1.648799 1.619574 -1.004007 2.419562 0.998655 3.339168 9.376849 0.480134 1.318104 -0.701517 0.003440 -0.007863 -0.012019 0.014769 -0.000453 0.003797 0.005539 0.006458 0.016375 -0.008608 -0.000438 0.009047 1.642200 1.563027 -0.061120 -0.243124 1.464026 0.262317 1.899546 0.000002 23 H 9.043741 5.884935 4.320204 0.175855 0.881309 0.63408411E+01 0.59602309E+02 1.612846 1.543532 -1.104728 2.385641 0.996889 3.394256 9.753904 0.462460 1.409016 -0.682009 -0.010504 -0.011784 0.007011 0.017273 0.004720 0.001036 -0.000895 0.000704 0.016461 -0.007618 0.001983 0.005635 1.639663 1.864001 0.412722 -0.136831 1.654090 -0.145802 1.400898 0.000002 24 H -1.681246 7.335745 3.761698 0.176247 0.908417 0.66617133E+01 0.61827217E+02 1.505490 1.474103 -0.726604 2.556499 0.999996 2.988328 7.862388 0.539524 1.223210 -0.724479 -0.005971 0.012871 -0.001116 0.014232 -0.001834 0.002113 -0.000705 -0.011057 -0.006273 -0.005842 -0.001150 0.006992 1.498354 1.518409 -0.300417 0.103212 1.740535 -0.125062 1.236118 0.000003 25 H 5.389616 9.471099 4.948523 0.121260 1.095018 0.79666560E+01 0.76914560E+02 1.652290 1.573059 -1.012426 2.397823 0.998547 3.257182 8.591671 0.544664 1.164784 -0.737265 0.000032 0.021039 0.034832 0.040693 -0.001672 0.001711 0.002651 -0.012437 0.052812 -0.015370 -0.002643 0.018013 1.671093 1.345208 -0.055954 -0.033927 1.755976 0.357088 1.912093 0.000003 26 H 5.911587 7.161001 4.995065 0.114453 1.039759 0.74769564E+01 0.71283327E+02 1.612102 1.534756 -0.990910 2.403336 0.998742 3.288547 8.712408 0.543824 1.181367 -0.732268 0.006880 -0.016253 0.034511 0.038762 -0.002391 0.002232 0.000257 -0.009247 0.051241 -0.013906 -0.003339 0.017245 1.634144 1.385513 -0.122848 0.116488 1.597065 -0.295199 1.919854 0.000002 27 H 5.583047 6.990044 1.028033 0.116303 1.009264 0.72647732E+01 0.70223859E+02 1.708330 1.610841 -1.116895 2.351852 0.996396 3.622193 10.349342 0.473074 1.339414 -0.694884 -0.003071 -0.020100 -0.034464 0.040015 -0.000874 0.002610 0.007136 -0.009661 0.034606 -0.011251 -0.003685 0.014936 1.753794 1.386686 -0.088577 -0.050028 1.798176 0.371325 2.076521 0.000001 28 H 5.151532 9.268725 0.965065 0.117155 1.061251 0.77504136E+01 0.76117223E+02 1.765582 1.663544 -1.225464 2.302208 0.994961 3.664164 10.542369 0.465772 1.338983 -0.695149 -0.005280 0.016799 -0.035744 0.039846 -0.000936 0.003493 -0.005204 -0.007533 0.034486 -0.010081 -0.003748 0.013829 1.810541 1.437047 -0.097102 0.093571 1.807851 -0.324588 2.186725 0.000004 29 H -0.020521 3.183185 5.134691 0.117496 1.074779 0.78256544E+01 0.75962441E+02 1.690846 1.604144 -1.026304 2.390674 0.998178 3.406240 9.304205 0.511718 1.233097 -0.719699 -0.014252 0.005925 0.036142 0.039299 -0.002336 0.000615 0.002960 0.012892 0.051377 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7.932729 2.960660 7.163380 0.108180 1.059379 0.74792443E+01 0.71896141E+02 1.693294 1.581404 -0.891569 2.459991 0.999255 3.342570 9.132885 0.508159 1.253889 -0.715567 0.039762 0.011755 -0.013838 0.043712 0.005119 0.002266 -0.004171 0.019565 -0.003289 -0.012372 0.000661 0.011712 1.741216 2.147267 0.299780 -0.273355 1.393514 -0.099636 1.682868 0.000005 39 H 4.581988 -0.993954 9.702663 0.172840 0.912962 0.69679416E+01 0.66686226E+02 1.618921 1.593908 -1.003187 2.428359 0.997768 3.356899 9.557889 0.468081 1.367267 -0.691002 -0.014166 -0.004896 -0.006673 0.016407 0.000406 0.004662 0.002944 0.002143 -0.001054 -0.005289 -0.000646 0.005935 1.610611 1.823281 0.135378 0.333802 1.454034 0.089515 1.554519 0.000002 40 H 3.581394 9.189214 10.852527 0.171812 0.899385 0.64754095E+01 0.60934671E+02 1.611515 1.541942 -1.046835 2.411107 0.997438 3.332950 9.454239 0.472725 1.376893 -0.688799 -0.000106 -0.011335 0.012632 0.016973 0.001960 0.000496 -0.001456 -0.001603 0.015409 -0.004839 -0.000593 0.005432 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2.243506 10.651301 -0.021206 36.130662 0.43567133E+03 0.10174478E+05 9.462175 6.912242 0.054845 2.022967 0.999339 27.141468 75.958964 0.637739 0.411254 -1.075245 0.005935 -0.042897 0.008005 0.044039 0.002281 -0.000307 -0.000978 0.013225 0.000428 -0.007180 0.000225 0.006955 11.527998 6.015740 -3.563839 0.663119 18.669476 -0.378911 9.898777 -0.000003 50 C 1.230741 1.623672 11.873716 -0.108475 33.909357 0.45327994E+03 0.10817847E+05 9.257836 7.217940 -0.096820 1.942021 0.999252 29.839128 87.733292 0.595443 0.431014 -1.050250 0.006098 -0.016482 -0.019269 0.026079 0.006729 -0.000831 0.017883 0.021760 0.035061 -0.026661 0.006019 0.020642 10.641867 5.842393 -2.748925 0.758353 15.687750 -0.899026 10.395459 -0.000002 51 C 1.510203 0.256803 11.905201 -0.112376 33.541377 0.44447797E+03 0.10581747E+05 9.231416 7.176981 -0.186405 1.913249 0.999220 30.039345 88.920868 0.592017 0.434575 -1.045533 -0.009914 0.015014 -0.019670 0.026657 0.012918 0.007072 -0.017865 0.020104 0.034106 -0.030771 0.010500 0.020271 10.646256 5.616744 -2.243564 0.169043 16.151532 1.169378 10.170492 0.000001 52 C 0.677887 3.725393 10.578750 0.598201 23.175496 0.25430647E+03 0.52919125E+04 7.562648 5.684759 -0.014800 2.054515 0.999570 22.387302 62.976957 0.617665 0.476538 -1.016618 -0.010589 0.064707 -0.000988 0.065575 0.033253 -0.013281 0.002484 0.167741 -0.098755 -0.074362 -0.033444 0.107807 8.966059 4.972528 -2.169033 0.535922 13.768526 -0.223549 8.157124 0.000006 53 C -2.214791 6.118030 10.395320 0.591414 23.655265 0.25669240E+03 0.53547498E+04 7.679044 5.712642 -0.071371 2.035056 0.999334 22.504625 63.412283 0.615868 0.476752 -1.016371 0.065961 0.006601 -0.005151 0.066491 -0.004337 0.001745 -0.001284 -0.178441 -0.101179 -0.072538 -0.033663 0.106201 9.280150 15.314267 0.503655 -0.057302 4.452893 0.205969 8.073288 0.000008 54 C 7.198922 6.170042 10.525364 -0.012690 36.093997 0.42998582E+03 0.10010309E+05 9.505358 6.887205 0.024085 2.015722 0.999418 27.031418 75.570365 0.635989 0.413679 -1.073502 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9.490738 6.972053 0.022908 2.013060 0.999479 27.163891 76.111039 0.634423 0.411866 -1.075072 0.043497 -0.003147 -0.004525 0.043845 0.005933 0.003217 -0.003898 -0.015003 0.011127 -0.012588 0.003378 0.009210 11.527950 19.627450 -1.526769 -0.436091 5.490845 0.386262 9.465554 -0.000004 58 C 5.210211 6.387627 11.839494 -0.114614 32.809297 0.43112329E+03 0.10123729E+05 8.940155 6.964267 0.162786 2.025509 0.999766 29.189155 84.115360 0.618282 0.421872 -1.059777 0.017234 -0.001509 -0.019925 0.026387 0.006102 -0.014095 0.001124 -0.031942 0.055406 -0.030385 0.007735 0.022650 10.190596 16.203429 -0.784084 0.079806 5.213678 0.302342 9.154682 -0.000000 59 C 6.599973 6.311847 11.745041 -0.110699 31.659597 0.41275297E+03 0.95774868E+04 8.681272 6.780024 0.087854 1.999933 0.999657 28.934360 82.605578 0.632035 0.417641 -1.063552 -0.017461 0.006663 -0.013887 0.023284 0.008345 0.018163 -0.005680 -0.012562 0.045848 -0.026581 0.002497 0.024084 9.859282 16.024726 -0.375537 -1.093044 4.818724 0.535082 8.734397 0.000001 60 C 2.923296 6.407661 10.812830 0.584529 23.380744 0.25639705E+03 0.53478330E+04 7.568436 5.686568 -0.054731 2.035587 0.999584 22.640254 63.820490 0.620901 0.472954 -1.018256 -0.064863 -0.007135 0.002758 0.065312 -0.000271 0.001623 -0.007046 -0.164586 -0.093187 -0.066836 -0.031373 0.098209 8.945209 13.765358 -0.583613 -0.151286 4.618763 0.178908 8.451506 0.000005 61 C 2.028061 8.803198 1.244317 0.012914 27.547131 0.36054239E+03 0.81104244E+04 8.003391 6.408981 0.223452 2.083766 0.999235 26.845437 76.151641 0.637332 0.427221 -1.054598 0.016138 -0.039752 -0.046109 0.062982 0.001709 0.020309 0.005884 0.008651 -0.129890 -0.049224 0.017034 0.032190 8.889513 4.779920 0.189787 -1.749025 9.850440 0.467929 12.038178 -0.000000 62 C 1.675008 8.664815 2.585825 0.097760 31.110149 0.40656988E+03 0.93359843E+04 8.652168 6.780899 0.199389 2.085802 0.999542 25.745759 71.543099 0.628942 0.424102 -1.066570 -0.004556 0.072432 0.046356 0.086117 -0.011339 -0.004593 0.034610 -0.043417 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-1.140348 -0.003538 -0.003385 -0.019095 0.019713 0.009161 0.011731 -0.056603 0.061542 0.020144 -0.075848 0.028359 0.047489 9.574997 5.662160 -0.700383 0.740093 13.011016 -3.808340 10.051814 -0.000001 107 O 0.630233 4.344458 11.687548 -0.568920 38.419733 0.59105527E+03 0.14545491E+05 9.050491 7.536116 0.226855 2.119165 0.997336 27.972064 74.331002 0.690729 0.360328 -1.138231 -0.005578 0.000724 -0.020664 0.021416 0.017656 -0.017521 0.064289 0.069906 0.013381 -0.088912 0.036741 0.052171 10.202909 6.176493 -1.346188 -0.679102 13.512948 4.484036 10.919286 -0.000008 108 O 0.459837 4.249529 9.468584 -0.550997 34.422398 0.52932799E+03 0.12680189E+05 8.373912 7.096164 0.244919 2.125451 0.998058 27.524962 72.314495 0.716723 0.356742 -1.140355 0.000253 0.006980 0.031258 0.032029 0.005930 0.008510 -0.061910 0.063205 -0.029604 -0.081603 0.036576 0.045027 9.325959 6.296706 -1.349618 1.255292 12.049676 -3.797466 9.631494 -0.000005 109 O -1.721228 6.106541 9.238611 -0.549781 34.553778 0.52823302E+03 0.12649212E+05 8.426365 7.107174 0.279243 2.144165 0.997118 27.426396 72.075573 0.713294 0.358591 -1.138720 0.009897 0.010245 0.028838 0.032164 -0.001124 -0.063717 0.000481 -0.052360 0.008549 -0.077892 0.024718 0.053174 9.445975 12.710838 0.834028 -3.655139 5.694989 -0.054673 9.932097 0.000001 110 O -1.577568 6.145040 11.478108 -0.571536 38.329458 0.58199860E+03 0.14275768E+05 9.050981 7.477328 0.264308 2.123843 0.997962 28.168634 74.873643 0.693149 0.360249 -1.137629 -0.008147 0.003149 -0.019521 0.021386 -0.007123 0.062459 0.000138 -0.100525 -0.032974 -0.092803 0.035936 0.056867 10.342461 14.891268 0.727686 5.095830 5.912286 0.351146 10.223830 -0.000004 111 O 2.273982 6.362727 9.735517 -0.570905 40.723618 0.61513220E+03 0.15321749E+05 9.498619 7.759371 0.101407 2.078396 0.995658 28.325805 76.243377 0.669962 0.367042 -1.130633 0.005016 -0.000399 0.021612 0.022190 0.003213 0.066705 -0.009879 -0.083906 0.004117 -0.091407 0.038451 0.052955 10.839068 14.434565 -0.066481 5.072413 6.393450 -0.185961 11.689188 -0.000010 112 O 2.429718 6.488163 11.969538 -0.540247 35.605779 0.55548407E+03 0.13434886E+05 8.543568 7.271359 0.463011 2.209807 0.997057 27.170125 71.147390 0.709501 0.356936 -1.143026 -0.004872 -0.003528 -0.016604 0.017660 -0.003819 -0.054611 0.001096 -0.058333 0.045270 -0.071327 0.021385 0.049942 9.470574 11.565084 -0.207978 -3.503109 5.910448 0.311734 10.936189 -0.000004 113 O 6.721041 0.916186 4.019049 -0.570008 38.894217 0.59320035E+03 0.14623317E+05 9.147913 7.554268 0.225769 2.110155 0.997808 28.302755 75.473153 0.688727 0.360757 -1.136974 0.009421 -0.001080 -0.021914 0.023877 0.010306 -0.012120 0.066003 0.070725 -0.012276 -0.088249 0.038499 0.049749 10.457368 6.103128 -0.549985 -0.504879 14.766899 5.062995 10.502076 -0.000004 114 O 6.613711 0.794270 1.756281 -0.532697 35.008010 0.53394331E+03 0.12804675E+05 8.488456 7.142569 0.418651 2.197532 0.997388 27.083302 70.941635 0.712833 0.358299 -1.140348 0.003538 0.003385 0.019095 0.019713 0.009161 0.011731 -0.056603 0.061542 0.020144 -0.075848 0.028359 0.047489 9.574995 5.662159 -0.700383 0.740093 13.011014 -3.808339 10.051813 -0.000000 115 O 6.173632 4.762728 2.001311 -0.568920 38.419726 0.59105515E+03 0.14545487E+05 9.050489 7.536115 0.226856 2.119165 0.997336 27.972062 74.330992 0.690729 0.360328 -1.138231 0.005578 -0.000723 0.020664 0.021416 0.017656 -0.017521 0.064289 0.069906 0.013381 -0.088912 0.036741 0.052171 10.202907 6.176492 -1.346188 -0.679102 13.512944 4.484035 10.919284 -0.000008 116 O 6.344028 4.857657 4.220275 -0.550997 34.422403 0.52932809E+03 0.12680192E+05 8.373913 7.096165 0.244918 2.125451 0.998058 27.524964 72.314504 0.716723 0.356742 -1.140355 -0.000253 -0.006980 -0.031258 0.032029 0.005930 0.008510 -0.061910 0.063205 -0.029604 -0.081603 0.036576 0.045027 9.325960 6.296707 -1.349618 1.255292 12.049678 -3.797467 9.631495 -0.000005 117 O 8.525093 3.000645 4.450248 -0.549781 34.553774 0.52823296E+03 0.12649211E+05 8.426365 7.107174 0.279243 2.144165 0.997118 27.426395 72.075569 0.713294 0.358591 -1.138720 -0.009897 -0.010245 -0.028838 0.032164 -0.001124 -0.063717 0.000481 -0.052360 0.008549 -0.077892 0.024718 0.053174 9.445974 12.710837 0.834028 -3.655138 5.694988 -0.054673 9.932096 0.000001 118 O 8.381433 2.962146 2.210751 -0.571536 38.329459 0.58199863E+03 0.14275769E+05 9.050981 7.477328 0.264308 2.123843 0.997962 28.168636 74.873647 0.693149 0.360248 -1.137629 0.008147 -0.003149 0.019521 0.021386 -0.007123 0.062459 0.000138 -0.100525 -0.032974 -0.092803 0.035936 0.056867 10.342461 14.891266 0.727686 5.095830 5.912286 0.351146 10.223829 -0.000004 119 O 4.529883 2.744459 3.953342 -0.570905 40.723631 0.61513245E+03 0.15321757E+05 9.498621 7.759373 0.101407 2.078396 0.995658 28.325811 76.243397 0.669962 0.367042 -1.130633 -0.005016 0.000399 -0.021612 0.022190 0.003213 0.066705 -0.009879 -0.083906 0.004117 -0.091407 0.038451 0.052955 10.839070 14.434568 -0.066481 5.072414 6.393451 -0.185961 11.689190 -0.000010 120 O 4.374147 2.619023 1.719321 -0.540246 35.605764 0.55548378E+03 0.13434877E+05 8.543565 7.271357 0.463011 2.209808 0.997057 27.170119 71.147367 0.709501 0.356936 -1.143026 0.004872 0.003528 0.016603 0.017659 -0.003819 -0.054610 0.001096 -0.058333 0.045270 -0.071327 0.021385 0.049942 9.470570 11.565079 -0.207978 -3.503107 5.910446 0.311734 10.936186 -0.000004 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000025 The total net atomic charge of the unit cell is 0.000000 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= 16559 The rms potential error without charges in kcal/mol is= 3.16159 The rms potential error with partial charges in kcal/mol is= 0.53258 The RRMSE value at monopole order= 0.16845 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.52161 The RRMSE value at monopole order with cloud penetration is= 0.16498 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.43043 The RRMSE value at dipole order= 0.13614 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.40169 The RRMSE value at dipole order with cloud penetration= 0.12705 ****************************************************** 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.