100 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 8.006200 0.000000 0.000000 }, { 2.775774 12.410468 0.000000 }, { -2.775882 -3.006017 12.040887 }] Zn 7.038478 3.525468 8.596471 1.013451 Zn 4.970695 7.486580 5.502685 1.013456 Zn 0.967614 5.878983 3.444416 1.013453 Zn 3.035397 1.917871 6.538202 1.013457 H 7.764042 6.734348 0.594820 0.131104 H 4.305475 8.549010 1.593009 0.132131 H 2.713727 5.456088 9.801282 0.144649 H 2.129098 8.906116 0.470799 0.105011 H 3.031287 10.133296 0.869352 0.090042 H 7.972672 9.752734 0.111980 0.103338 H 3.733640 8.153563 11.046310 0.109825 H 4.245193 -1.054060 6.677876 0.131090 H -0.302467 -0.525133 8.680275 0.132148 H 1.289216 8.187889 7.667637 0.144651 H 1.873919 -1.700426 8.754929 0.105010 H 0.971715 -1.610982 10.042100 0.090046 H 4.036542 -2.253625 9.489423 0.103333 H 0.269266 8.742473 10.586348 0.109832 H 0.242050 2.670103 11.446067 0.131104 H 3.700617 0.855441 10.447878 0.132131 H 5.292365 3.948363 2.239605 0.144649 H 5.876994 0.498335 11.570088 0.105011 H 4.974805 -0.728845 11.171535 0.090042 H 0.033420 -0.348283 11.928907 0.103339 H 4.272452 1.250888 0.994577 0.109825 H 3.760899 10.458511 5.363011 0.131090 H 8.308559 9.929584 3.360612 0.132148 H 6.716876 1.216562 4.373250 0.144651 H 6.132173 11.104877 3.285958 0.105010 H 7.034377 11.015433 1.998787 0.090046 H 3.969550 11.658076 2.551464 0.103334 H 7.736826 0.661978 1.454539 0.109832 C 5.043739 4.276420 10.026687 0.580240 C 4.007807 4.574446 11.054016 0.010482 C 7.008356 7.221250 0.356049 -0.163048 C 6.086033 7.606703 1.317032 -0.013247 C 6.254448 7.254430 2.770849 0.646249 C 4.923341 8.296224 0.945210 -0.251743 C 1.919623 5.597266 11.658709 0.277499 C 2.862773 5.240318 10.692910 -0.203168 C 2.605100 9.677146 0.126429 -0.064138 C 6.893737 7.590707 11.466537 0.107118 C 5.528704 7.427108 11.609823 -0.159629 C 4.650729 8.274074 10.946370 -0.137753 C 6.965412 8.692318 6.577696 0.580174 C 8.001330 9.616870 7.115683 0.010491 C 5.000877 -1.403657 7.092444 -0.163049 C 5.923186 -0.564650 7.699184 -0.013222 C 5.754758 0.931204 7.709539 0.646218 C -0.920324 -1.092415 8.278110 -0.251766 C 2.083298 9.955815 8.254510 0.277501 C 1.140162 9.105231 7.674259 -0.203153 C 1.397915 -2.221297 9.419586 -0.064139 C 5.115369 9.286521 10.142039 0.107105 C 6.480402 9.465167 10.018018 -0.159597 C 7.358377 8.616320 10.679063 -0.137785 C 2.962353 5.128031 2.014200 0.580240 C 3.998285 4.830005 0.986871 0.010482 C 0.997736 2.183201 11.684838 -0.163048 C 1.920059 1.797748 10.723855 -0.013247 C 1.751644 2.150021 9.270038 0.646249 C 3.082751 1.108227 11.095677 -0.251743 C 6.086469 3.807185 0.382178 0.277499 C 5.143319 4.164133 1.347977 -0.203168 C 5.400992 -0.272695 11.914458 -0.064139 C 1.112355 1.813744 0.574350 0.107118 C 2.477388 1.977343 0.431064 -0.159629 C 3.355363 1.130377 1.094517 -0.137753 C 1.040680 0.712133 5.463191 0.580173 C 0.004762 -0.212419 4.925204 0.010492 C 3.005215 10.808108 4.948443 -0.163050 C 2.082906 9.969101 4.341703 -0.013222 C 2.251334 8.473247 4.331348 0.646218 C 8.926416 10.496866 3.762777 -0.251766 C 5.922794 -0.551364 3.786377 0.277502 C 6.865930 0.299220 4.366628 -0.203154 C 6.608177 11.625748 2.621301 -0.064139 C 2.890723 0.117930 1.898848 0.107105 C 1.525690 -0.060716 2.022869 -0.159597 C 0.647715 0.788131 1.361824 -0.137786 O 6.141176 3.792997 10.389720 -0.524013 O 4.808253 4.526071 8.802490 -0.591967 O 7.054654 6.346542 3.095712 -0.600522 O 5.515396 7.863207 3.569039 -0.542937 O 0.812084 6.261242 11.204286 -0.198972 O 5.867976 9.161634 6.196602 -0.523971 O 7.200910 7.444103 6.523391 -0.591944 O 4.954556 1.466300 6.907375 -0.600536 O 6.493796 1.558172 8.493521 -0.542916 O 3.190837 9.354097 8.788643 -0.198983 O 1.864916 5.611454 1.651167 -0.524013 O 3.197839 4.878380 3.238397 -0.591967 O 0.951438 3.057909 8.945175 -0.600521 O 2.490696 1.541244 8.471848 -0.542937 O 7.194008 3.143209 0.836601 -0.198972 O 2.138116 0.242817 5.844285 -0.523971 O 0.805182 1.960348 5.517496 -0.591944 O 3.051536 7.938151 5.133512 -0.600536 O 1.512296 7.846279 3.547366 -0.542916 O 4.815255 0.050354 3.252244 -0.198983 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 7.038478 3.525468 8.596471 1.013451 77.989655 0.16512104E+04 0.51124137E+05 15.479848 13.763716 0.197366 1.941186 0.999357 44.061984 120.160183 0.459814 0.430230 -1.118923 0.087705 0.038340 -0.054635 0.110214 0.072788 -0.038042 -0.081105 -0.124807 0.183546 -0.126471 -0.026368 0.152839 16.622951 19.627335 -2.092283 -2.214007 17.630649 3.264873 12.610870 0.000003 2 Zn 4.970695 7.486580 5.502685 1.013456 77.995265 0.16513591E+04 0.51130044E+05 15.480806 13.764530 0.197165 1.941119 0.999356 44.062907 120.165411 0.459789 0.430242 -1.118912 -0.087751 -0.062284 0.023954 0.110242 0.054504 -0.061415 -0.064684 -0.190529 -0.013831 -0.126446 -0.026367 0.152813 16.624003 19.628620 1.641465 2.566452 11.371564 1.702278 18.871825 0.000003 3 Zn 0.967614 5.878983 3.444416 1.013453 77.989634 0.16512097E+04 0.51124112E+05 15.479845 13.763713 0.197366 1.941187 0.999357 44.061978 120.160159 0.459814 0.430230 -1.118923 -0.087705 -0.038340 0.054635 0.110214 0.072788 -0.038042 -0.081105 -0.124807 0.183545 -0.126471 -0.026368 0.152839 16.622948 19.627332 -2.092283 -2.214006 17.630645 3.264873 12.610867 0.000003 4 Zn 3.035397 1.917871 6.538202 1.013457 77.995223 0.16513579E+04 0.51130000E+05 15.480800 13.764525 0.197165 1.941119 0.999356 44.062895 120.165364 0.459789 0.430242 -1.118912 0.087751 0.062284 -0.023954 0.110241 0.054504 -0.061415 -0.064685 -0.190529 -0.013831 -0.126446 -0.026368 0.152814 16.623997 19.628613 1.641464 2.566451 11.371560 1.702277 18.871817 0.000003 5 H 7.764042 6.734348 0.594820 0.131104 0.907427 0.66085787E+01 0.63290108E+02 1.676156 1.603388 -1.386685 2.233247 0.993142 3.818647 11.382244 0.438407 1.458816 -0.670498 0.031412 -0.022174 0.008600 0.039400 -0.008003 0.003385 -0.001125 0.003125 -0.002088 -0.008052 -0.001536 0.009589 1.702654 1.966968 -0.340537 0.127385 1.659294 -0.076455 1.481701 -0.000000 6 H 4.305475 8.549010 1.593009 0.132131 0.888284 0.65637730E+01 0.62445939E+02 1.625008 1.575724 -1.255879 2.290052 0.995885 3.690389 10.788638 0.453855 1.418528 -0.678542 -0.022765 0.005813 0.026990 0.035783 -0.003821 -0.008009 0.001560 0.010406 0.008500 -0.008046 -0.004083 0.012129 1.636749 1.752549 -0.237073 -0.245069 1.458716 0.101507 1.698981 -0.000004 7 H 2.713727 5.456088 9.801282 0.144649 1.015233 0.77633046E+01 0.76289134E+02 1.730615 1.681810 -1.112845 2.376596 0.996665 3.467378 9.984972 0.456196 1.366277 -0.691527 -0.005448 0.008177 -0.036540 0.037838 -0.004978 0.005727 -0.007954 0.002928 0.032174 -0.011170 -0.005170 0.016340 1.723680 1.537401 -0.060219 0.062656 1.563901 -0.136038 2.069739 0.000004 8 H 2.129098 8.906116 0.470799 0.105011 0.929255 0.70000171E+01 0.67064470E+02 1.629798 1.588970 -0.904966 2.448186 0.996895 3.590760 10.226346 0.472660 1.352583 -0.692929 -0.021204 -0.030953 0.008655 0.038505 0.001572 -0.006276 0.000053 -0.005285 -0.025308 -0.011487 0.003941 0.007547 1.642269 1.673622 0.247671 -0.073817 1.879214 -0.174513 1.373971 -0.000005 9 H 3.031287 10.133296 0.869352 0.090042 0.978113 0.75828328E+01 0.74453856E+02 1.704920 1.666191 -1.133134 2.321796 0.994289 3.909171 11.439709 0.454361 1.372933 -0.687208 0.012814 0.017924 0.024042 0.032611 0.001487 -0.002299 0.006427 0.007305 0.013207 -0.009454 0.001622 0.007832 1.713906 1.657768 0.117753 0.308152 1.691434 0.307733 1.792516 -0.000004 10 H 7.972672 9.752734 0.111980 0.103338 0.982418 0.72410374E+01 0.70503306E+02 1.720630 1.640191 -1.293908 2.252056 0.994387 3.910027 11.511478 0.451521 1.393219 -0.682551 -0.012539 -0.023564 0.018341 0.032386 -0.004254 -0.000788 -0.011375 0.012659 -0.011125 -0.016016 0.005539 0.010477 1.747431 1.646742 0.269635 -0.172287 1.962276 -0.341151 1.633276 -0.000001 11 H 3.733640 8.153563 11.046310 0.109825 0.971364 0.72492374E+01 0.70364275E+02 1.693349 1.632359 -1.183714 2.317362 0.994659 3.729366 10.841884 0.457800 1.378384 -0.686703 -0.036897 -0.004863 0.004073 0.037438 -0.001065 -0.002764 -0.009597 0.020569 -0.034005 -0.018384 0.002154 0.016230 1.713459 2.241839 0.085642 -0.070400 1.478156 -0.085870 1.420383 -0.000005 12 H 4.245193 -1.054060 6.677876 0.131090 0.907491 0.66091548E+01 0.63297005E+02 1.676228 1.603453 -1.386779 2.233200 0.993141 3.818820 11.382884 0.438401 1.458807 -0.670499 -0.031410 0.013710 -0.019437 0.039400 -0.005230 0.006944 -0.000875 0.002107 -0.005132 -0.008053 -0.001541 0.009594 1.702730 1.967066 -0.206091 0.299568 1.528117 -0.109227 1.613007 -0.000000 13 H -0.302467 -0.525133 8.680275 0.132148 0.888232 0.65633077E+01 0.62440530E+02 1.624960 1.575680 -1.255801 2.290094 0.995884 3.690288 10.788328 0.453855 1.418550 -0.678538 0.022765 0.024761 0.012175 0.035772 0.006846 0.005645 0.003601 0.002229 -0.016020 -0.008052 -0.004079 0.012132 1.636701 1.752491 0.180338 0.289359 1.637131 0.146053 1.520480 -0.000004 14 H 1.289216 8.187889 7.667637 0.144651 1.015265 0.77636324E+01 0.76293347E+02 1.730668 1.681858 -1.112903 2.376573 0.996665 3.467452 9.985330 0.456183 1.366297 -0.691523 0.005444 -0.037432 -0.000917 0.037837 -0.006761 0.003451 -0.002897 -0.017333 -0.028606 -0.011177 -0.005164 0.016341 1.723733 1.537445 -0.075384 0.043253 2.104075 -0.001200 1.529679 0.000004 15 H 1.873919 -1.700426 8.754929 0.105010 0.929260 0.70000627E+01 0.67064977E+02 1.629798 1.588972 -0.904973 2.448185 0.996895 3.590769 10.226357 0.472662 1.352576 -0.692930 0.021205 0.015897 -0.027934 0.038506 0.006469 -0.000005 -0.003551 0.009147 0.017967 -0.011490 0.003941 0.007549 1.642269 1.673627 0.131610 -0.222415 1.485635 -0.272766 1.767546 -0.000005 16 H 0.971715 -1.610982 10.042100 0.090046 0.978151 0.75832914E+01 0.74460069E+02 1.705014 1.666280 -1.133365 2.321694 0.994283 3.909399 11.440801 0.454329 1.372997 -0.687194 -0.012816 0.018983 0.023212 0.032610 0.002590 -0.000886 0.008084 0.000670 -0.006701 -0.009455 0.001622 0.007834 1.714001 1.657864 -0.270479 -0.188900 1.642039 0.295402 1.842101 -0.000004 17 H 4.036542 -2.253625 9.489423 0.103333 0.982458 0.72413822E+01 0.70507331E+02 1.720657 1.640213 -1.293797 2.252096 0.994393 3.910084 11.511609 0.451526 1.393190 -0.682556 0.012539 0.023502 -0.018422 0.032387 -0.000265 0.004322 -0.009862 0.006590 -0.029337 -0.016020 0.005540 0.010480 1.747460 1.646765 0.232475 -0.219883 1.812957 -0.378453 1.782659 -0.000001 18 H 0.269266 8.742473 10.586348 0.109832 0.971298 0.72485989E+01 0.70356235E+02 1.693249 1.632269 -1.183626 2.317408 0.994663 3.729158 10.840990 0.457822 1.378355 -0.686709 0.036895 0.005127 -0.003735 0.037436 0.002428 0.001706 -0.010049 0.022387 -0.028562 -0.018385 0.002152 0.016233 1.713356 2.241674 0.089037 -0.066032 1.464056 -0.089363 1.434337 -0.000005 19 H 0.242050 2.670103 11.446067 0.131104 0.907428 0.66085838E+01 0.63290164E+02 1.676156 1.603388 -1.386685 2.233247 0.993142 3.818648 11.382245 0.438408 1.458815 -0.670498 -0.031412 0.022174 -0.008600 0.039400 -0.008003 0.003385 -0.001125 0.003125 -0.002088 -0.008052 -0.001536 0.009589 1.702654 1.966968 -0.340537 0.127385 1.659294 -0.076455 1.481701 -0.000000 20 H 3.700617 0.855441 10.447878 0.132131 0.888282 0.65637634E+01 0.62445825E+02 1.625007 1.575723 -1.255877 2.290053 0.995885 3.690386 10.788628 0.453855 1.418529 -0.678542 0.022765 -0.005813 -0.026990 0.035783 -0.003821 -0.008009 0.001560 0.010406 0.008500 -0.008046 -0.004083 0.012129 1.636748 1.752548 -0.237073 -0.245068 1.458715 0.101507 1.698980 -0.000004 21 H 5.292365 3.948363 2.239605 0.144649 1.015233 0.77633033E+01 0.76289124E+02 1.730616 1.681811 -1.112845 2.376595 0.996665 3.467378 9.984975 0.456196 1.366278 -0.691527 0.005448 -0.008177 0.036540 0.037838 -0.004978 0.005727 -0.007954 0.002928 0.032174 -0.011170 -0.005170 0.016340 1.723681 1.537401 -0.060219 0.062656 1.563901 -0.136038 2.069740 0.000004 22 H 5.876994 0.498335 11.570088 0.105011 0.929255 0.70000166E+01 0.67064463E+02 1.629798 1.588970 -0.904966 2.448186 0.996895 3.590760 10.226345 0.472660 1.352582 -0.692929 0.021204 0.030953 -0.008655 0.038505 0.001572 -0.006276 0.000053 -0.005285 -0.025308 -0.011487 0.003941 0.007547 1.642269 1.673622 0.247671 -0.073817 1.879213 -0.174512 1.373971 -0.000005 23 H 4.974805 -0.728845 11.171535 0.090042 0.978112 0.75828283E+01 0.74453804E+02 1.704920 1.666191 -1.133134 2.321796 0.994289 3.909170 11.439707 0.454361 1.372934 -0.687208 -0.012814 -0.017924 -0.024042 0.032611 0.001487 -0.002299 0.006427 0.007305 0.013207 -0.009454 0.001622 0.007832 1.713906 1.657767 0.117753 0.308152 1.691434 0.307733 1.792516 -0.000004 24 H 0.033420 -0.348283 11.928907 0.103339 0.982417 0.72410346E+01 0.70503266E+02 1.720629 1.640190 -1.293906 2.252057 0.994387 3.910025 11.511468 0.451521 1.393218 -0.682551 0.012539 0.023564 -0.018341 0.032386 -0.004254 -0.000788 -0.011375 0.012659 -0.011125 -0.016016 0.005539 0.010477 1.747430 1.646741 0.269634 -0.172287 1.962274 -0.341151 1.633275 -0.000001 25 H 4.272452 1.250888 0.994577 0.109825 0.971364 0.72492374E+01 0.70364275E+02 1.693349 1.632359 -1.183715 2.317362 0.994659 3.729366 10.841884 0.457800 1.378384 -0.686703 0.036897 0.004863 -0.004073 0.037438 -0.001066 -0.002764 -0.009597 0.020569 -0.034005 -0.018384 0.002154 0.016230 1.713459 2.241839 0.085642 -0.070400 1.478156 -0.085870 1.420383 -0.000005 26 H 3.760899 10.458511 5.363011 0.131090 0.907490 0.66091496E+01 0.63296946E+02 1.676228 1.603453 -1.386779 2.233200 0.993141 3.818819 11.382882 0.438400 1.458807 -0.670499 0.031410 -0.013710 0.019437 0.039400 -0.005230 0.006944 -0.000875 0.002107 -0.005132 -0.008053 -0.001541 0.009594 1.702730 1.967066 -0.206091 0.299568 1.528117 -0.109227 1.613007 -0.000000 27 H 8.308559 9.929584 3.360612 0.132148 0.888231 0.65632995E+01 0.62440435E+02 1.624960 1.575680 -1.255800 2.290094 0.995884 3.690286 10.788323 0.453855 1.418551 -0.678538 -0.022765 -0.024761 -0.012175 0.035772 0.006846 0.005645 0.003601 0.002229 -0.016020 -0.008052 -0.004079 0.012131 1.636700 1.752491 0.180338 0.289359 1.637130 0.146053 1.520479 -0.000004 28 H 6.716876 1.216562 4.373250 0.144651 1.015265 0.77636269E+01 0.76293281E+02 1.730668 1.681858 -1.112903 2.376573 0.996665 3.467451 9.985327 0.456183 1.366297 -0.691523 -0.005444 0.037432 0.000917 0.037837 -0.006761 0.003451 -0.002897 -0.017333 -0.028606 -0.011177 -0.005164 0.016341 1.723732 1.537445 -0.075384 0.043253 2.104074 -0.001200 1.529678 0.000004 29 H 6.132173 11.104877 3.285958 0.105010 0.929260 0.70000635E+01 0.67064984E+02 1.629798 1.588972 -0.904972 2.448185 0.996895 3.590769 10.226356 0.472662 1.352576 -0.692930 -0.021205 -0.015897 0.027934 0.038506 0.006469 -0.000005 -0.003551 0.009147 0.017967 -0.011490 0.003941 0.007549 1.642269 1.673627 0.131610 -0.222415 1.485635 -0.272766 1.767546 -0.000005 30 H 7.034377 11.015433 1.998787 0.090046 0.978150 0.75832857E+01 0.74460002E+02 1.705014 1.666280 -1.133365 2.321694 0.994283 3.909398 11.440799 0.454329 1.372998 -0.687194 0.012816 -0.018983 -0.023212 0.032610 0.002590 -0.000886 0.008084 0.000670 -0.006701 -0.009456 0.001622 0.007834 1.714001 1.657864 -0.270479 -0.188900 1.642039 0.295402 1.842100 -0.000004 31 H 3.969550 11.658076 2.551464 0.103334 0.982458 0.72413812E+01 0.70507317E+02 1.720656 1.640213 -1.293796 2.252096 0.994393 3.910083 11.511605 0.451526 1.393190 -0.682556 -0.012539 -0.023502 0.018422 0.032387 -0.000265 0.004322 -0.009862 0.006590 -0.029337 -0.016020 0.005540 0.010480 1.747460 1.646764 0.232475 -0.219883 1.812956 -0.378453 1.782658 -0.000001 32 H 7.736826 0.661978 1.454539 0.109832 0.971297 0.72485905E+01 0.70356138E+02 1.693248 1.632269 -1.183625 2.317408 0.994663 3.729156 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9.907948 13.636142 -1.177295 0.723681 9.151661 -2.972338 6.936043 0.000002 68 C 3.355363 1.130377 1.094517 -0.137753 31.873607 0.46110938E+03 0.11071116E+05 8.892279 7.300596 -0.153122 1.924557 0.998573 30.237383 89.679082 0.588538 0.433455 -1.046950 -0.025605 0.028050 -0.006010 0.038452 -0.004403 -0.006093 0.014373 0.034879 -0.014016 -0.025178 0.002189 0.022989 9.712522 11.091396 -1.525437 0.989422 9.903887 -4.168896 8.142282 0.000002 69 C 1.040680 0.712133 5.463191 0.580173 22.139045 0.26145775E+03 0.54910032E+04 7.358681 5.789271 -0.083349 2.024865 0.999591 22.867646 65.104757 0.606706 0.480704 -1.012113 0.036269 0.025393 0.017854 0.047739 -0.032096 -0.054948 -0.033549 0.013219 0.256881 -0.096441 -0.012951 0.109392 8.217465 10.030721 1.694622 2.996506 8.363731 1.582205 6.257944 -0.000003 70 C 0.004762 -0.212419 4.925204 0.010492 33.878535 0.44997314E+03 0.10648347E+05 9.170411 7.139983 -0.122946 1.973286 0.998874 27.363592 78.395715 0.609216 0.424853 -1.061059 -0.031853 -0.023910 -0.015766 0.042835 -0.013978 0.002210 -0.000874 -0.017545 -0.015351 -0.014198 -0.005002 0.019200 10.407308 12.392948 2.107446 3.844293 11.027155 1.529626 7.801821 -0.000005 71 C 3.005215 10.808108 4.948443 -0.163050 33.208248 0.50601116E+03 0.12463017E+05 9.221998 7.734083 -0.324544 1.863187 0.998008 31.374995 94.949191 0.560989 0.443291 -1.038731 -0.021823 0.014856 0.000194 0.026400 -0.011799 -0.009159 -0.015874 0.052273 0.048959 -0.042092 0.015648 0.026445 9.828076 9.624054 1.254773 2.413575 12.356984 1.357514 7.503190 0.000003 72 C 2.082906 9.969101 4.341703 -0.013222 34.436635 0.46125375E+03 0.10955545E+05 9.153403 7.155950 -0.009586 1.998656 0.999338 27.686975 78.819581 0.619421 0.416319 -1.069135 -0.027458 0.054846 0.002189 0.061374 0.001164 0.015741 0.002487 0.018299 0.023507 -0.013424 -0.009098 0.022521 10.209043 9.701200 -0.224975 2.535784 13.992820 1.175969 6.933110 -0.000005 73 C 2.251334 8.473247 4.331348 0.646218 21.661659 0.24179982E+03 0.49923819E+04 7.282749 5.632176 -0.167331 2.013139 0.999179 22.140102 63.012364 0.603013 0.491958 -1.003757 0.004043 -0.073813 0.005719 0.074145 0.003288 -0.067327 -0.004582 0.127030 0.127310 -0.084907 -0.024947 0.109853 8.042281 7.004702 -0.178246 2.499398 10.151108 1.167985 6.971035 -0.000007 74 C 8.926416 10.496866 3.762777 -0.251766 33.687422 0.52286304E+03 0.12920183E+05 9.113500 7.713599 -0.024756 1.947934 0.999254 31.753830 94.716249 0.580855 0.426734 -1.053841 0.020536 -0.031552 0.022900 0.044064 0.028287 -0.010444 0.006648 0.048527 0.048734 -0.047114 0.014881 0.032233 9.679413 10.717807 -2.098997 2.985385 11.192967 -0.385989 7.127465 -0.000001 75 C 5.922794 -0.551364 3.786377 0.277502 29.272792 0.35100403E+03 0.78292466E+04 8.444805 6.415166 0.105386 2.064239 0.999827 24.741621 69.484442 0.624544 0.439678 -1.048901 -0.046569 0.023431 -0.011163 0.053314 0.001124 0.018085 -0.003764 0.031761 -0.034563 -0.020887 -0.008714 0.029601 9.818554 13.156506 -0.707270 4.776641 8.701713 0.024012 7.597444 0.000001 76 C 6.865930 0.299220 4.366628 -0.203154 33.626340 0.48561888E+03 0.11822893E+05 9.253824 7.526500 -0.306045 1.875015 0.997652 31.029762 92.963136 0.575117 0.437443 -1.043551 0.018329 0.006853 0.013222 0.023617 -0.015265 -0.039661 -0.011737 -0.040357 0.051217 -0.056934 0.016701 0.040233 10.224283 13.305073 1.019650 4.283095 8.965366 0.876093 8.402411 0.000011 77 C 6.608177 11.625748 2.621301 -0.064139 27.260867 0.38683066E+03 0.89014382E+04 8.126228 6.664366 -0.246577 1.932474 0.997217 28.130766 82.061270 0.618214 0.430554 -1.047206 0.043168 0.076246 0.028040 0.091996 0.039227 0.021207 0.010771 0.038622 -0.033112 -0.038406 -0.019040 0.057446 9.314481 11.859609 -1.948754 3.334177 7.202343 -1.273215 8.881490 0.000007 78 C 2.890723 0.117930 1.898848 0.107105 31.989868 0.39682656E+03 0.91025687E+04 8.919005 6.737925 -0.057129 2.003263 0.999351 25.986261 73.361731 0.622386 0.429025 -1.058192 0.016214 -0.007358 0.021359 0.027807 -0.026726 0.019871 -0.013337 -0.007416 -0.023185 -0.026986 -0.014781 0.041767 10.476266 14.245763 -2.137498 2.288465 8.924240 -4.029125 8.258796 -0.000006 79 C 1.525690 -0.060716 2.022869 -0.159597 32.735148 0.46682363E+03 0.11213559E+05 8.957118 7.262941 0.098675 2.001471 0.999286 30.207837 88.851355 0.601744 0.423744 -1.055650 -0.021094 0.029715 -0.010611 0.037954 0.003551 0.000423 -0.001929 -0.036833 0.030277 -0.023813 0.009302 0.014511 9.907686 13.635664 -0.987268 0.966919 8.462911 -3.144214 7.624482 0.000002 80 C 0.647715 0.788131 1.361824 -0.137786 31.875246 0.46114093E+03 0.11072078E+05 8.892632 7.300894 -0.153197 1.924518 0.998574 30.238407 89.683348 0.588520 0.433461 -1.046945 0.025580 -0.012632 0.025736 0.038422 0.004841 0.005731 0.015141 0.031781 -0.023154 -0.025169 0.002211 0.022958 9.712907 11.091687 -1.329522 1.240424 10.205557 -4.093932 7.841478 0.000002 81 O 6.141176 3.792997 10.389720 -0.524013 33.864083 0.53632073E+03 0.12848261E+05 8.219713 7.119815 0.544394 2.246279 0.995549 26.734209 69.499659 0.721344 0.354441 -1.145905 -0.028105 -0.003369 0.024348 0.037338 -0.018445 0.012302 0.010308 0.021983 -0.185535 -0.065144 0.012463 0.052682 8.862030 12.302159 -3.311836 -0.455502 7.546010 0.796170 6.737921 0.000003 82 O 4.808253 4.526071 8.802490 -0.591967 32.512372 0.56780763E+03 0.13820980E+05 7.942113 7.316626 0.698534 2.234645 0.999272 28.961360 76.305707 0.711732 0.353551 -1.144717 -0.048944 0.015321 0.038923 0.064384 0.028756 0.037168 -0.013230 -0.105654 0.114775 -0.091204 0.039843 0.051361 8.066489 6.432485 -0.507033 -0.194536 6.554912 -0.477540 11.212070 0.000005 83 O 7.054654 6.346542 3.095712 -0.600522 37.512267 0.58024983E+03 0.14243223E+05 8.852075 7.473239 0.290436 2.133086 0.996491 28.444395 76.000460 0.691320 0.360939 -1.135404 -0.032720 0.019950 -0.028180 0.047568 0.003089 0.026411 -0.001110 -0.013220 -0.297493 -0.103930 0.046856 0.057074 9.367531 12.059146 -3.722586 1.691912 9.322619 -0.728200 6.720829 -0.000002 84 O 5.515396 7.863207 3.569039 -0.542937 38.263963 0.56146931E+03 0.13609580E+05 8.949709 7.296249 0.488408 2.221004 0.996653 27.100323 70.932110 0.710694 0.355553 -1.144682 0.017189 0.006127 -0.024412 0.030479 0.022174 -0.022044 0.048682 0.021915 -0.064437 -0.071097 0.030802 0.040295 10.015626 8.526189 -2.011428 -4.134297 7.177399 3.181038 14.343291 -0.000003 85 O 0.812084 6.261242 11.204286 -0.198972 28.464645 0.35165185E+03 0.75908280E+04 7.510594 5.781451 0.539883 2.303458 0.999456 22.561152 55.919554 0.796045 0.356445 -1.142753 -0.012546 -0.015105 0.182004 0.183060 -0.118129 -0.072142 0.016347 0.151554 -0.140333 -0.123855 -0.061784 0.185639 8.994519 13.688509 -5.679316 -0.298586 8.143048 0.077613 5.151999 0.000008 86 O 5.867976 9.161634 6.196602 -0.523971 33.862842 0.53629480E+03 0.12847488E+05 8.219525 7.119654 0.544317 2.246266 0.995551 26.733612 69.497749 0.721350 0.354442 -1.145904 0.028137 0.024417 0.002641 0.037348 -0.016417 0.014928 -0.010122 0.103792 0.059945 -0.065143 0.012454 0.052690 8.861826 12.301857 -0.360215 3.323463 6.410992 0.512850 7.872630 0.000003 87 O 7.200910 7.444103 6.523391 -0.591944 32.511656 0.56779154E+03 0.13820483E+05 7.941967 7.316498 0.698538 2.234642 0.999272 28.961172 76.304797 0.711742 0.353548 -1.144719 0.048939 0.034074 0.024297 0.064392 -0.029090 -0.036904 -0.010604 -0.116154 0.083190 -0.091192 0.039831 0.051361 8.066337 6.432385 0.065906 0.539057 11.163037 0.672942 6.603589 0.000005 88 O 4.954556 1.466300 6.907375 -0.600536 37.512027 0.58024274E+03 0.14242997E+05 8.851999 7.473162 0.290456 2.133091 0.996491 28.444370 76.000113 0.691328 0.360936 -1.135407 0.032752 -0.032171 0.012543 0.047592 -0.024887 -0.009415 -0.037488 0.132461 0.139693 -0.103922 0.046832 0.057089 9.367456 12.059074 -2.543167 3.201954 7.215640 -1.254180 8.827654 -0.000002 89 O 6.493796 1.558172 8.493521 -0.542916 38.263978 0.56146690E+03 0.13609540E+05 8.949821 7.296327 0.488270 2.220967 0.996650 27.100103 70.932139 0.710675 0.355562 -1.144672 -0.017198 -0.025176 0.000014 0.030489 0.026763 -0.016176 0.037984 0.064792 0.064240 -0.071102 0.030803 0.040299 10.015755 8.526267 3.523999 2.952979 12.427922 4.491883 9.093077 -0.000003 90 O 3.190837 9.354097 8.788643 -0.198983 28.463534 0.35163745E+03 0.75904211E+04 7.510294 5.781258 0.539880 2.303459 0.999457 22.561031 55.918466 0.796076 0.356435 -1.142763 0.012548 0.180225 0.029423 0.183042 0.041363 0.132079 0.015740 0.153958 -0.133077 -0.123839 -0.061786 0.185625 8.994118 13.687812 -1.085791 5.582246 5.290807 -0.634314 8.003735 0.000008 91 O 1.864916 5.611454 1.651167 -0.524013 33.864088 0.53632083E+03 0.12848264E+05 8.219714 7.119816 0.544395 2.246280 0.995549 26.734212 69.499668 0.721344 0.354441 -1.145905 0.028106 0.003369 -0.024348 0.037338 -0.018446 0.012302 0.010308 0.021982 -0.185535 -0.065144 0.012463 0.052682 8.862031 12.302160 -3.311836 -0.455502 7.546010 0.796171 6.737921 0.000003 92 O 3.197839 4.878380 3.238397 -0.591967 32.512389 0.56780804E+03 0.13820992E+05 7.942116 7.316629 0.698533 2.234645 0.999272 28.961366 76.305735 0.711732 0.353551 -1.144717 0.048944 -0.015321 -0.038923 0.064384 0.028756 0.037168 -0.013230 -0.105654 0.114775 -0.091204 0.039843 0.051361 8.066493 6.432488 -0.507033 -0.194536 6.554915 -0.477540 11.212075 0.000005 93 O 0.951438 3.057909 8.945175 -0.600521 37.512252 0.58024956E+03 0.14243215E+05 8.852073 7.473237 0.290436 2.133086 0.996491 28.444389 76.000439 0.691320 0.360939 -1.135404 0.032720 -0.019950 0.028180 0.047568 0.003089 0.026411 -0.001110 -0.013221 -0.297493 -0.103930 0.046856 0.057074 9.367529 12.059142 -3.722585 1.691912 9.322617 -0.728199 6.720828 -0.000002 94 O 2.490696 1.541244 8.471848 -0.542937 38.263964 0.56146931E+03 0.13609580E+05 8.949710 7.296249 0.488408 2.221004 0.996653 27.100323 70.932111 0.710694 0.355553 -1.144682 -0.017189 -0.006127 0.024412 0.030479 0.022175 -0.022044 0.048682 0.021916 -0.064437 -0.071097 0.030802 0.040295 10.015627 8.526189 -2.011428 -4.134297 7.177399 3.181038 14.343292 -0.000003 95 O 7.194008 3.143209 0.836601 -0.198972 28.464642 0.35165180E+03 0.75908265E+04 7.510593 5.781451 0.539883 2.303458 0.999456 22.561150 55.919548 0.796045 0.356445 -1.142753 0.012546 0.015105 -0.182004 0.183060 -0.118129 -0.072142 0.016347 0.151554 -0.140334 -0.123855 -0.061784 0.185639 8.994518 13.688508 -5.679316 -0.298586 8.143048 0.077613 5.151998 0.000008 96 O 2.138116 0.242817 5.844285 -0.523971 33.862839 0.53629474E+03 0.12847486E+05 8.219525 7.119654 0.544317 2.246266 0.995551 26.733610 69.497743 0.721350 0.354442 -1.145904 -0.028137 -0.024417 -0.002641 0.037348 -0.016417 0.014928 -0.010122 0.103792 0.059945 -0.065143 0.012454 0.052689 8.861826 12.301856 -0.360215 3.323463 6.410991 0.512850 7.872629 0.000003 97 O 0.805182 1.960348 5.517496 -0.591944 32.511659 0.56779161E+03 0.13820485E+05 7.941967 7.316499 0.698537 2.234642 0.999272 28.961172 76.304799 0.711742 0.353548 -1.144719 -0.048939 -0.034074 -0.024297 0.064392 -0.029090 -0.036904 -0.010604 -0.116154 0.083190 -0.091192 0.039831 0.051361 8.066338 6.432386 0.065906 0.539057 11.163038 0.672942 6.603590 0.000006 98 O 3.051536 7.938151 5.133512 -0.600536 37.512023 0.58024265E+03 0.14242994E+05 8.851998 7.473162 0.290456 2.133091 0.996491 28.444368 76.000105 0.691328 0.360936 -1.135407 -0.032752 0.032171 -0.012543 0.047592 -0.024887 -0.009415 -0.037488 0.132461 0.139693 -0.103922 0.046832 0.057089 9.367455 12.059073 -2.543167 3.201954 7.215640 -1.254180 8.827653 -0.000002 99 O 1.512296 7.846279 3.547366 -0.542916 38.263991 0.56146713E+03 0.13609547E+05 8.949823 7.296329 0.488269 2.220967 0.996650 27.100108 70.932157 0.710675 0.355562 -1.144672 0.017198 0.025176 -0.000014 0.030489 0.026763 -0.016176 0.037984 0.064792 0.064240 -0.071102 0.030803 0.040299 10.015758 8.526269 3.524000 2.952979 12.427925 4.491885 9.093079 -0.000003 100 O 4.815255 0.050354 3.252244 -0.198983 28.463534 0.35163744E+03 0.75904211E+04 7.510294 5.781258 0.539879 2.303459 0.999457 22.561030 55.918465 0.796076 0.356435 -1.142763 -0.012548 -0.180225 -0.029423 0.183042 0.041363 0.132079 0.015740 0.153958 -0.133077 -0.123839 -0.061786 0.185625 8.994119 13.687814 -1.085791 5.582247 5.290807 -0.634314 8.003735 0.000008 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -0.000006 The total net atomic charge of the unit cell is -0.000005 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= 2966 The rms potential error without charges in kcal/mol is= 3.54866 The rms potential error with partial charges in kcal/mol is= 0.73426 The RRMSE value at monopole order= 0.20691 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.71774 The RRMSE value at monopole order with cloud penetration is= 0.20226 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.59694 The RRMSE value at dipole order= 0.16822 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.57164 The RRMSE value at dipole order with cloud penetration= 0.16109 ****************************************************** 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.