284 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 17.672000 0.000000 0.000000 }, { 6.878874 18.619978 0.000000 }, { 6.827548 4.225799 19.312287 }] Zn 9.435073 15.794056 10.496614 0.967387 Zn 11.044490 13.067677 10.469191 0.917124 Zn 11.097852 14.896677 7.986789 0.940423 Zn 12.751766 15.801676 10.570580 0.996299 Zn 21.538792 6.869419 18.939367 0.918478 Zn 19.891638 9.526068 19.042108 0.941647 Zn 18.371809 6.758100 18.900356 0.961454 Zn 13.093523 3.454603 2.323268 1.022025 Zn 21.943349 7.051721 8.815673 0.967387 Zn 20.333932 9.778100 8.843096 0.917124 Zn 20.280570 7.949100 11.325498 0.940423 Zn 18.626656 7.044101 8.741707 0.996299 Zn 9.839630 15.976358 0.372920 0.918478 Zn 11.486784 13.319709 0.270179 0.941647 Zn 13.006613 16.087677 0.411931 0.961454 Zn 18.284899 19.391174 16.989019 1.022025 H 11.209664 9.393298 8.337114 0.118552 H 11.547759 7.520130 6.975598 0.123766 H 11.985672 6.618699 4.702542 0.125768 H 12.097244 9.165558 1.492840 0.126362 H 11.628025 10.926835 2.862081 0.121564 H 11.298052 11.856525 5.162174 0.128220 H 22.360767 11.739147 16.539043 0.111873 H 22.973084 13.627504 15.059721 0.104798 H 23.950667 14.451749 13.244366 0.120202 H 8.679533 11.200384 13.174842 0.124453 H 8.261299 9.291519 14.739137 0.125008 H 24.582635 8.378531 16.421238 0.112711 H 17.318434 11.502765 16.513937 0.110277 H 16.709199 13.418287 15.048134 0.110810 H 15.261927 14.359494 13.520532 0.115845 H 12.844868 11.042880 13.705930 0.132234 H 13.468771 9.211730 15.208426 0.123684 H 14.973629 8.267749 16.672297 0.112738 H 16.164602 18.038294 1.562364 0.129031 H 15.003148 16.661405 3.004992 0.117342 H 13.906975 16.356195 5.218180 0.127397 H 14.403172 19.097160 8.145923 0.117191 H 9.019411 1.601301 6.850068 0.110446 H 9.975107 2.088498 4.575081 0.122533 H 24.094352 18.225471 1.413659 0.129084 H 7.685984 16.866186 2.860150 0.121674 H 8.397837 16.274610 5.202730 0.133191 H 23.820494 17.604722 8.294627 0.119322 H 22.514369 18.784648 6.896418 0.115227 H 21.820031 19.434117 4.546112 0.121172 H 25.017595 22.003562 16.322745 0.115266 H 25.059418 20.411660 14.621332 0.116717 H 26.463774 18.852099 13.161324 0.124383 H 12.715429 19.508236 12.773147 0.108929 H 12.645612 21.347677 14.269849 0.115355 H 22.090544 4.159271 15.791657 0.115769 H 20.168758 13.452479 10.975173 0.118552 H 19.830663 15.325647 12.336689 0.123766 H 19.392750 16.227078 14.609745 0.125768 H 19.281178 13.680219 17.819447 0.126362 H 19.750397 11.918942 16.450206 0.121564 H 20.080370 10.989252 14.150113 0.128220 H 9.017655 11.106630 2.773244 0.111873 H 8.405338 9.218273 4.252566 0.104798 H 7.427755 8.394028 6.067921 0.120202 H 22.698889 11.645393 6.137445 0.124453 H 23.117123 13.554258 4.573150 0.125008 H 6.795787 14.467246 2.891049 0.112711 H 14.059988 11.343012 2.798350 0.110277 H 14.669223 9.427490 4.264153 0.110810 H 16.116495 8.486283 5.791755 0.115845 H 18.533554 11.802897 5.606357 0.132234 H 17.909651 13.634047 4.103861 0.123685 H 16.404793 14.578028 2.639990 0.112738 H 15.213820 4.807483 17.749923 0.129031 H 16.375274 6.184372 16.307295 0.117342 H 17.471447 6.489582 14.094107 0.127397 H 16.975250 3.748617 11.166364 0.117191 H 22.359011 21.244476 12.462219 0.110446 H 21.403315 20.757279 14.737206 0.122533 H 7.284070 4.620306 17.898628 0.129084 H 23.692438 5.979591 16.452137 0.121674 H 22.980585 6.571167 14.109557 0.133191 H 7.557928 5.241055 11.017660 0.119322 H 8.864053 4.061129 12.415869 0.115227 H 9.558391 3.411660 14.766175 0.121172 H 6.360827 0.842215 2.989542 0.115265 H 6.319004 2.434117 4.690955 0.116717 H 4.914648 3.993678 6.150963 0.124383 H 18.662993 3.337541 6.539140 0.108929 H 18.732810 1.498100 5.042438 0.115355 H 9.287878 18.686506 3.520630 0.115769 C 11.095322 12.034298 7.761608 0.596101 C 11.271485 10.797615 6.875174 -0.019652 C 11.317396 9.510473 7.400468 -0.100311 C 11.514111 8.391069 6.599008 -0.151882 C 11.662813 8.584388 5.210455 0.083569 C 11.929100 7.498012 4.347196 -0.164348 C 12.106674 7.697920 2.997267 -0.036239 C 11.985485 9.029341 2.427554 -0.110886 C 11.714011 10.056912 3.234808 -0.134557 C 11.547893 9.888302 4.642674 0.081568 C 11.362376 10.977636 5.519452 -0.155811 C 12.426938 6.527344 2.089589 0.611983 C 8.406540 16.279389 7.794439 0.605876 C 8.479923 13.492121 11.956237 0.585189 C 12.883032 13.409625 12.421663 0.607291 C 13.074577 16.710145 7.661184 0.613316 C 10.858710 17.787077 11.944650 0.622904 C 22.395178 9.337684 17.605081 0.609226 C 23.303797 9.945264 16.595048 -0.032425 C 23.054717 11.237636 16.127691 -0.152791 C 23.777845 11.833291 15.088690 0.091270 C 23.609181 13.082586 14.611676 -0.124799 C 24.226289 13.615263 13.599713 -0.095832 C 25.300346 12.922178 13.053175 -0.013989 C 25.613790 11.672117 13.543707 -0.165334 C 24.873136 11.081546 14.563396 0.088331 C 25.191120 9.778834 15.077102 -0.145982 C 24.386809 9.244043 16.079410 -0.103573 C 17.355567 9.136773 17.554869 0.616860 C 16.355402 9.771226 16.676160 -0.029476 C 16.558824 11.025091 16.203009 -0.148940 C 15.725524 11.648042 15.297263 0.086638 C 15.942630 12.929598 14.771968 -0.130536 C 15.080530 13.494233 13.872016 -0.124744 C 13.889399 12.772161 13.456802 -0.033822 C 13.614670 11.524543 13.984027 -0.172575 C 14.509894 10.970974 14.951573 0.092836 C 14.255231 9.683330 15.457555 -0.147245 C 15.158390 9.126751 16.309226 -0.104630 C 10.608892 1.714093 2.047102 0.605043 C 9.771549 0.849413 2.979886 -0.026843 C 16.060879 18.279138 2.475835 -0.105058 C 15.349555 17.490575 3.313988 -0.121749 C 15.112561 17.902921 4.679367 0.079684 C 14.288931 17.171063 5.521383 -0.162474 C 14.020518 17.620926 6.811444 -0.034331 C 14.599850 18.782839 7.271076 -0.103965 C 15.441007 19.474393 6.483135 -0.142436 C 15.667506 19.141506 5.166037 0.086841 C 9.576051 1.279045 4.279603 -0.173499 C 15.059043 1.217561 1.956335 0.606516 C 22.823653 18.928857 2.858218 -0.026933 C 23.896347 18.199707 2.342580 -0.104269 C 24.676756 17.424336 3.215496 -0.127389 C 24.466146 17.463424 4.619499 0.073178 C 25.341630 16.787742 5.531039 -0.140808 C 25.125110 16.883219 6.869380 -0.019922 C 24.002593 17.599850 7.361844 -0.102067 C 23.216509 18.251549 6.544934 -0.145226 C 23.402030 18.167866 5.115825 0.080768 C 22.553861 18.933768 4.208147 -0.185029 C 20.047823 5.094099 17.085580 0.601821 C 20.103648 3.984309 16.123828 -0.029703 C 25.824024 21.832998 15.849594 -0.100374 C 25.862678 20.835601 14.899429 -0.143973 C 27.096707 20.446787 14.339373 0.083453 C 27.237277 19.344604 13.412383 -0.160537 C 10.781669 18.990481 12.883227 -0.020933 C 11.891005 19.737895 13.184498 -0.122836 C 11.860550 20.844317 14.088313 -0.150532 C 28.284018 21.172174 14.710169 0.081716 C 21.315368 3.651434 15.581153 -0.148935 C 20.283100 10.811479 11.550679 0.596101 C 20.106937 12.048162 12.437113 -0.019652 C 20.061026 13.335304 11.911819 -0.100311 C 19.864311 14.454708 12.713279 -0.151881 C 19.715609 14.261389 14.101832 0.083569 C 19.449322 15.347765 14.965091 -0.164348 C 19.271748 15.147857 16.315020 -0.036239 C 19.392937 13.816436 16.884733 -0.110886 C 19.664411 12.788865 16.077479 -0.134557 C 19.830529 12.957475 14.669613 0.081568 C 20.016046 11.868141 13.792835 -0.155811 C 18.951484 16.318433 17.222698 0.611983 C 22.971882 6.566388 11.517848 0.605876 C 22.898499 9.353656 7.356050 0.585189 C 18.495390 9.436152 6.890624 0.607291 C 18.303845 6.135632 11.651103 0.613316 C 20.519712 5.058700 7.367637 0.622904 C 8.983244 13.508093 1.707206 0.609226 C 8.074625 12.900513 2.717239 -0.032425 C 8.323705 11.608141 3.184596 -0.152791 C 7.600577 11.012486 4.223597 0.091270 C 7.769241 9.763191 4.700611 -0.124799 C 7.152133 9.230514 5.712574 -0.095832 C 6.078076 9.923599 6.259112 -0.013989 C 5.764632 11.173660 5.768580 -0.165334 C 6.505286 11.764231 4.748891 0.088331 C 6.187302 13.066943 4.235185 -0.145982 C 6.991613 13.601734 3.232877 -0.103573 C 14.022855 13.709004 1.757418 0.616860 C 15.023020 13.074551 2.636127 -0.029476 C 14.819598 11.820686 3.109278 -0.148940 C 15.652898 11.197735 4.015024 0.086638 C 15.435792 9.916179 4.540319 -0.130536 C 16.297892 9.351544 5.440271 -0.124744 C 17.489023 10.073616 5.855485 -0.033822 C 17.763752 11.321234 5.328260 -0.172575 C 16.868528 11.874803 4.360714 0.092836 C 17.123191 13.162447 3.854732 -0.147245 C 16.220032 13.719026 3.003061 -0.104630 C 20.769530 21.131684 17.265185 0.605043 C 21.606873 21.996364 16.332401 -0.026843 C 15.317543 4.566639 16.836452 -0.105058 C 16.028867 5.355202 15.998299 -0.121749 C 16.265861 4.942856 14.632920 0.079684 C 17.089491 5.674714 13.790904 -0.162474 C 17.357904 5.224851 12.500843 -0.034331 C 16.778572 4.062938 12.041211 -0.103965 C 15.937415 3.371384 12.829152 -0.142436 C 15.710916 3.704271 14.146250 0.086841 C 21.802371 21.566732 15.032684 -0.173499 C 16.319379 21.628216 17.355952 0.606516 C 8.554769 3.916920 16.454069 -0.026933 C 7.482075 4.646070 16.969707 -0.104269 C 6.701666 5.421441 16.096791 -0.127389 C 6.912276 5.382353 14.692788 0.073178 C 6.036792 6.058035 13.781248 -0.140808 C 6.253312 5.962558 12.442907 -0.019922 C 7.375829 5.245927 11.950443 -0.102067 C 8.161913 4.594228 12.767353 -0.145226 C 7.976392 4.677911 14.196462 0.080768 C 8.824561 3.912009 15.104140 -0.185029 C 11.330599 17.751678 2.226707 0.601821 C 11.274774 18.861468 3.188459 -0.029703 C 5.554398 1.012779 3.462693 -0.100374 C 5.515744 2.010176 4.412858 -0.143973 C 4.281715 2.398990 4.972914 0.083453 C 4.141145 3.501173 5.899904 -0.160537 C 20.596753 3.855296 6.429060 -0.020933 C 19.487417 3.107882 6.127789 -0.122836 C 19.517872 2.001460 5.223974 -0.150533 C 3.094404 1.673603 4.602118 0.081716 C 10.063054 19.194343 3.731134 -0.148935 O 11.061848 11.754773 9.028494 -0.548830 O 11.075600 13.127714 7.218933 -0.501305 O 12.293374 5.389082 2.597503 -0.575395 O 12.815254 6.770527 0.928921 -0.517688 O 25.915973 16.385985 9.030425 -0.531955 O 9.458080 15.685742 7.276870 -0.590143 O 25.944822 14.723417 11.660759 -0.540534 O 9.326044 12.717200 11.384593 -0.556241 O 12.302408 12.537907 11.765045 -0.497543 O 12.991227 14.633090 12.269096 -0.543273 O 13.009438 17.057875 8.875927 -0.584571 O 12.495767 15.834755 7.106922 -0.485724 O 9.725634 17.371548 11.560335 -0.545250 O 11.977412 17.379220 11.654965 -0.540954 O 21.445720 9.981143 17.975877 -0.511218 O 22.721056 8.116939 17.991327 -0.574785 O 18.360425 9.780522 17.807860 -0.539843 O 17.124627 7.940142 17.966221 -0.563382 O 11.151700 2.733992 2.487423 -0.574975 O 10.547479 1.434081 0.801460 -0.527490 O 14.005461 1.575183 2.390861 -0.527302 O 15.637754 1.474953 0.826566 -0.526891 O 21.113956 5.617875 17.479551 -0.542703 O 18.872343 5.426577 17.541350 -0.567274 O 11.063272 14.918202 9.912997 -1.026422 O 13.096685 3.469483 0.308997 -1.023818 O 20.316574 11.091004 10.283793 -0.548829 O 20.302822 9.718063 12.093354 -0.501305 O 19.085048 17.456695 16.714784 -0.575395 O 18.563168 16.075250 18.383366 -0.517688 O 5.462449 6.459792 10.281862 -0.531955 O 21.920342 7.160035 12.035417 -0.590143 O 5.433600 8.122360 7.651528 -0.540534 O 22.052378 10.128577 7.927694 -0.556241 O 19.076014 10.307870 7.547242 -0.497543 O 18.387195 8.212687 7.043191 -0.543273 O 18.368984 5.787902 10.436360 -0.584571 O 18.882655 7.011022 12.205365 -0.485724 O 21.652788 5.474229 7.751952 -0.545250 O 19.401010 5.466557 7.657322 -0.540954 O 9.932702 12.864634 1.336410 -0.511218 O 8.657366 14.728838 1.320960 -0.574785 O 13.017997 13.065255 1.504427 -0.539843 O 14.253795 14.905635 1.346066 -0.563382 O 20.226722 20.111785 16.824864 -0.574975 O 20.830943 21.411696 18.510827 -0.527490 O 17.372961 21.270594 16.921426 -0.527302 O 15.740668 21.370824 18.485721 -0.526891 O 10.264466 17.227902 1.832736 -0.542703 O 12.506079 17.419200 1.770937 -0.567274 O 20.315150 7.927575 9.399290 -1.026422 O 18.281737 19.376294 19.003290 -1.023818 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 9.435073 15.794056 10.496614 0.967387 83.501894 0.17224435E+04 0.53893302E+05 15.979109 13.855506 0.037031 1.892828 0.998089 45.015883 123.390595 0.468366 0.417957 -1.127099 -0.019984 0.015240 0.003803 0.025418 -0.066887 -0.041472 0.014560 0.086868 -0.117453 -0.063883 -0.047940 0.111824 18.820844 15.517455 1.696040 0.540956 19.436988 -0.524002 21.508088 0.000000 2 Zn 11.044490 13.067677 10.469191 0.917124 87.791134 0.17995866E+04 0.56988397E+05 16.476106 14.124640 0.049474 1.879074 0.998849 46.480250 128.623978 0.465242 0.415732 -1.127391 -0.029533 -0.044378 0.018738 0.056504 0.008088 0.003529 -0.030705 -0.167380 -0.160551 -0.063155 -0.053166 0.116320 19.398101 17.714313 -0.398518 1.583526 15.959265 0.342982 24.520725 -0.000000 3 Zn 11.097852 14.896677 7.986789 0.940423 84.442163 0.17448580E+04 0.54803559E+05 16.007668 13.886583 0.040629 1.882275 0.998824 45.815281 126.063483 0.470539 0.414440 -1.128819 -0.023557 0.010079 -0.050151 0.056317 0.005054 0.000294 0.014663 -0.034350 0.312076 -0.069935 -0.035625 0.105561 18.273970 16.510318 1.102792 -0.508275 20.421826 -1.087603 17.889765 0.000001 4 Zn 12.751766 15.801676 10.570580 0.996299 77.091063 0.15967732E+04 0.49061737E+05 15.307085 13.446218 0.181390 1.931356 0.999114 44.523486 121.242701 0.469481 0.424608 -1.121792 0.054789 0.050709 0.040967 0.085156 0.047587 0.049695 0.047574 0.136627 -0.219608 -0.105789 -0.032485 0.138274 17.644524 13.146946 -0.804393 0.746609 18.017994 -4.375401 21.768632 -0.000001 5 Zn 21.538792 6.869419 18.939367 0.918478 88.916496 0.18012856E+04 0.57087683E+05 16.645116 14.159393 0.046975 1.877850 0.998795 46.556295 129.122216 0.463029 0.417386 -1.125640 0.022858 -0.030751 -0.035423 0.052182 -0.053902 -0.060067 0.010117 0.121042 -0.119191 -0.072661 -0.050288 0.122949 20.052300 17.011293 -1.398674 0.046445 21.125591 -3.392792 22.020014 0.000000 6 Zn 19.891638 9.526068 19.042108 0.941647 89.237308 0.17421023E+04 0.54681387E+05 16.603322 13.883926 0.073133 1.893888 0.998812 45.669417 125.516203 0.470282 0.414937 -1.128769 -0.013528 0.029942 -0.033056 0.046607 0.008136 -0.016538 -0.046964 -0.116538 -0.058474 -0.057815 -0.032073 0.089888 20.238336 18.667146 -1.552405 -2.378135 21.209433 2.571118 20.838428 0.000000 7 Zn 18.371809 6.758100 18.900356 0.961454 85.459137 0.17512976E+04 0.55037069E+05 16.210980 13.954200 0.017810 1.884298 0.998273 45.275740 124.470671 0.467444 0.416947 -1.127516 -0.017626 -0.012983 -0.005864 0.022663 0.056806 0.058082 0.036276 0.064825 -0.084082 -0.061695 -0.051014 0.112709 19.579992 17.633754 0.019451 -1.263981 19.069007 -1.600823 22.037216 0.000000 8 Zn 13.093523 3.454603 2.323268 1.022025 79.591598 0.15722177E+04 0.48143011E+05 15.666543 13.371977 0.181573 1.931803 0.999544 44.188280 120.309186 0.469003 0.426491 -1.120027 -0.024477 -0.004835 0.081446 0.085182 0.016578 0.032295 0.023517 0.085027 0.350044 -0.105385 -0.021871 0.127256 19.067567 17.462358 -4.635250 -0.258425 24.836252 0.142529 14.904092 -0.000001 9 Zn 21.943349 7.051721 8.815673 0.967387 83.501895 0.17224435E+04 0.53893303E+05 15.979109 13.855507 0.037031 1.892828 0.998089 45.015883 123.390596 0.468366 0.417957 -1.127099 0.019984 -0.015240 -0.003803 0.025418 -0.066887 -0.041472 0.014560 0.086868 -0.117453 -0.063883 -0.047940 0.111824 18.820844 15.517455 1.696040 0.540956 19.436988 -0.524002 21.508088 0.000000 10 Zn 20.333932 9.778100 8.843096 0.917124 87.791130 0.17995865E+04 0.56988395E+05 16.476106 14.124640 0.049474 1.879074 0.998849 46.480249 128.623975 0.465242 0.415732 -1.127391 0.029533 0.044378 -0.018738 0.056504 0.008088 0.003529 -0.030705 -0.167380 -0.160551 -0.063155 -0.053166 0.116320 19.398100 17.714312 -0.398518 1.583525 15.959265 0.342983 24.520724 -0.000000 11 Zn 20.280570 7.949100 11.325498 0.940423 84.442163 0.17448580E+04 0.54803560E+05 16.007668 13.886583 0.040629 1.882275 0.998824 45.815281 126.063485 0.470539 0.414440 -1.128819 0.023557 -0.010079 0.050151 0.056317 0.005054 0.000294 0.014663 -0.034350 0.312076 -0.069935 -0.035625 0.105561 18.273970 16.510319 1.102792 -0.508275 20.421826 -1.087603 17.889766 0.000001 12 Zn 18.626656 7.044101 8.741707 0.996299 77.091065 0.15967733E+04 0.49061740E+05 15.307086 13.446219 0.181390 1.931356 0.999114 44.523486 121.242703 0.469481 0.424608 -1.121792 -0.054789 -0.050709 -0.040967 0.085156 0.047587 0.049695 0.047574 0.136627 -0.219608 -0.105789 -0.032485 0.138274 17.644525 13.146947 -0.804393 0.746609 18.017994 -4.375401 21.768633 -0.000001 13 Zn 9.839630 15.976358 0.372920 0.918478 88.916498 0.18012856E+04 0.57087685E+05 16.645116 14.159393 0.046975 1.877850 0.998795 46.556296 129.122218 0.463029 0.417386 -1.125640 -0.022858 0.030751 0.035423 0.052182 -0.053902 -0.060067 0.010117 0.121042 -0.119191 -0.072661 -0.050288 0.122949 20.052300 17.011293 -1.398673 0.046444 21.125591 -3.392792 22.020014 0.000000 14 Zn 11.486784 13.319709 0.270179 0.941647 89.237309 0.17421023E+04 0.54681388E+05 16.603322 13.883926 0.073133 1.893888 0.998812 45.669417 125.516205 0.470282 0.414937 -1.128769 0.013528 -0.029942 0.033056 0.046607 0.008136 -0.016538 -0.046964 -0.116538 -0.058474 -0.057815 -0.032073 0.089888 20.238336 18.667147 -1.552405 -2.378136 21.209433 2.571118 20.838429 0.000000 15 Zn 13.006613 16.087677 0.411931 0.961454 85.459138 0.17512977E+04 0.55037070E+05 16.210980 13.954200 0.017810 1.884298 0.998273 45.275740 124.470672 0.467444 0.416947 -1.127516 0.017626 0.012983 0.005864 0.022663 0.056806 0.058082 0.036276 0.064825 -0.084082 -0.061695 -0.051014 0.112709 19.579993 17.633754 0.019451 -1.263981 19.069007 -1.600822 22.037216 0.000000 16 Zn 18.284899 19.391174 16.989019 1.022025 79.591603 0.15722178E+04 0.48143016E+05 15.666544 13.371978 0.181573 1.931803 0.999544 44.188280 120.309189 0.469003 0.426491 -1.120027 0.024477 0.004835 -0.081446 0.085182 0.016578 0.032295 0.023517 0.085027 0.350044 -0.105385 -0.021871 0.127256 19.067569 17.462358 -4.635251 -0.258426 24.836254 0.142529 14.904094 -0.000001 17 H 11.209664 9.393298 8.337114 0.118552 1.233497 0.89767610E+01 0.88857613E+02 1.764898 1.650138 -1.003336 2.401762 0.998141 3.286060 8.637988 0.543975 1.137502 -0.745273 -0.006376 -0.006759 0.041667 0.042690 -0.000459 -0.003915 -0.010290 -0.019310 0.038875 -0.016847 -0.002877 0.019725 1.818013 1.412865 -0.004840 -0.135922 1.555639 -0.006480 2.485535 -0.000001 18 H 11.547759 7.520130 6.975598 0.123766 1.149249 0.82416394E+01 0.79432125E+02 1.649810 1.556583 -0.854927 2.476093 0.999140 3.127491 7.972090 0.576450 1.102458 -0.755142 -0.000439 -0.034172 0.017120 0.038224 -0.001921 -0.004554 -0.002377 -0.030864 0.033908 -0.021869 0.008621 0.013248 1.674237 1.341978 -0.030529 -0.016748 2.100629 -0.269816 1.580104 -0.000001 19 H 11.985672 6.618699 4.702542 0.125768 1.242160 0.92791284E+01 0.93001280E+02 1.798698 1.697287 -1.151738 2.336040 0.996487 3.374377 9.047863 0.524916 1.164218 -0.737878 -0.001598 -0.035469 0.014548 0.038369 0.000050 -0.001489 -0.008907 -0.016988 0.009967 -0.010391 -0.003806 0.014196 1.848232 1.434849 -0.074991 -0.037339 2.423869 -0.062500 1.685978 0.000000 20 H 12.097244 9.165558 1.492840 0.126362 1.089337 0.76344934E+01 0.73721697E+02 1.720073 1.592632 -0.978390 2.421765 0.998226 3.352729 9.163243 0.509107 1.245896 -0.717146 0.003803 0.010983 -0.039076 0.040768 -0.000330 -0.001527 -0.006454 -0.017721 0.029928 -0.013980 -0.000127 0.014108 1.802037 1.365096 -0.021018 -0.135011 1.563106 0.051604 2.477909 0.000001 21 H 11.628025 10.926835 2.862081 0.121564 0.989901 0.69845668E+01 0.67132784E+02 1.716700 1.601756 -1.093049 2.365519 0.995709 3.640510 10.513801 0.462622 1.377478 -0.687174 -0.002562 0.033423 -0.018352 0.038216 -0.004307 -0.002065 0.000456 -0.025337 0.031490 -0.018761 0.007906 0.010855 1.784858 1.540657 -0.090889 -0.006954 2.211665 -0.274539 1.602252 0.000001 22 H 11.298052 11.856525 5.162174 0.128220 1.112531 0.84802923E+01 0.84314724E+02 1.764654 1.697641 -1.074961 2.375808 0.997354 3.467550 9.708680 0.483394 1.274419 -0.711017 -0.002606 0.036203 -0.015649 0.039526 -0.000798 -0.001522 -0.010267 -0.021309 0.010626 -0.012770 -0.004054 0.016825 1.793645 1.466448 -0.084953 -0.011997 2.214107 -0.101283 1.700380 0.000001 23 H 22.360767 11.739147 16.539043 0.111873 1.284706 0.98055383E+01 0.10083017E+03 1.909129 1.795629 -1.318708 2.245916 0.994048 3.725355 10.517169 0.483052 1.233085 -0.718785 -0.023038 0.020934 0.017995 0.035955 -0.004566 -0.006622 0.003405 -0.009699 -0.002730 -0.009684 -0.000645 0.010328 1.969573 2.237535 -0.357500 -0.418441 1.865644 0.057539 1.805539 0.000001 24 H 22.973084 13.627504 15.059721 0.104798 1.279560 0.95587944E+01 0.96963598E+02 1.873493 1.752168 -0.906422 2.441367 0.998163 3.464093 9.486072 0.501327 1.204425 -0.728280 -0.017085 0.023820 0.017620 0.034202 -0.008877 -0.010694 -0.002939 -0.019252 0.003594 -0.019564 0.006875 0.012689 1.926306 2.159935 -0.395433 -0.450190 1.866340 0.206004 1.752644 0.000001 25 H 23.950667 14.451749 13.244366 0.120202 1.238745 0.91339473E+01 0.91049319E+02 1.789441 1.680696 -0.977646 2.415197 0.998207 3.315945 8.823691 0.529830 1.159714 -0.739702 -0.014936 0.033328 -0.014592 0.039329 -0.014727 -0.005503 -0.004997 -0.015177 -0.008612 -0.018544 0.000440 0.018104 1.819757 1.585923 -0.134012 -0.041549 2.232606 -0.412648 1.640742 0.000001 26 H 8.679533 11.200384 13.174842 0.124453 1.206630 0.90991815E+01 0.90929150E+02 1.774594 1.688871 -1.129987 2.343547 0.996928 3.393899 9.144752 0.521415 1.175498 -0.734671 0.028123 -0.021088 -0.015616 0.038464 -0.011094 -0.005280 0.000889 -0.002717 -0.023801 -0.011334 -0.004554 0.015887 1.798344 2.063289 -0.191291 -0.403813 1.649647 -0.009124 1.682097 -0.000001 27 H 8.261299 9.291519 14.739137 0.125008 1.156507 0.85189218E+01 0.83365020E+02 1.705960 1.622339 -0.852130 2.479708 0.999167 3.194797 8.394700 0.540228 1.158590 -0.740650 0.029653 -0.021789 -0.012733 0.038938 -0.010196 -0.012311 -0.008599 -0.004611 -0.015547 -0.021580 0.008413 0.013167 1.718855 1.959249 -0.305582 -0.264417 1.716284 0.067833 1.481033 -0.000002 28 H 24.582635 8.378531 16.421238 0.112711 1.303043 0.95269190E+01 0.97247685E+02 1.933146 1.774051 -1.208891 2.299740 0.995381 3.650234 10.262461 0.484360 1.238828 -0.718054 0.009998 -0.035020 0.014789 0.039307 -0.009606 -0.003342 -0.005572 -0.001326 -0.015770 -0.012491 0.000029 0.012461 2.032240 1.624312 -0.165530 -0.033483 2.761710 -0.420093 1.710698 -0.000001 29 H 17.318434 11.502765 16.513937 0.110277 1.174201 0.86945970E+01 0.87300096E+02 1.831907 1.714287 -1.344107 2.228296 0.994202 3.795569 10.805781 0.481273 1.267503 -0.709428 0.023929 0.017622 0.014804 0.033201 0.003471 0.005426 0.002883 -0.004390 -0.001862 -0.006776 -0.001136 0.007912 1.899319 2.252142 0.397852 0.340744 1.835798 0.012378 1.610016 0.000001 30 H 16.709199 13.418287 15.048134 0.110810 1.184127 0.86485231E+01 0.86989866E+02 1.874160 1.735445 -1.233783 2.290478 0.993402 3.754379 10.806118 0.466303 1.305904 -0.701987 0.027389 0.020074 0.010946 0.035678 0.006228 0.008749 -0.007998 -0.008345 -0.014994 -0.016645 0.005556 0.011089 1.949681 2.452012 0.465227 0.377244 1.807830 0.108995 1.589200 0.000000 31 H 15.261927 14.359494 13.520532 0.115845 1.276081 0.96816020E+01 0.98208049E+02 1.846083 1.747344 -1.027577 2.387630 0.997713 3.410616 9.242313 0.510582 1.182608 -0.733964 0.010106 0.038622 -0.011750 0.041616 0.011903 0.007650 -0.007581 -0.012340 -0.027550 -0.019561 0.001295 0.018266 1.867270 1.643108 0.045076 0.109422 2.292317 -0.400052 1.666384 0.000000 32 H 12.844868 11.042880 13.705930 0.132234 1.178971 0.87570230E+01 0.86645089E+02 1.750223 1.659997 -1.085867 2.372840 0.997206 3.301520 8.841667 0.524601 1.180020 -0.734222 -0.030785 -0.021046 -0.013765 0.039751 0.009778 0.006507 -0.001208 0.001625 -0.026207 -0.013017 -0.001871 0.014888 1.781662 2.133788 0.230980 0.356810 1.622118 -0.030167 1.589081 -0.000001 33 H 13.468771 9.211730 15.208426 0.123684 1.150616 0.82950246E+01 0.80289510E+02 1.671554 1.577862 -0.832241 2.487866 0.999252 3.138455 8.087278 0.562229 1.125515 -0.749245 -0.030359 -0.021337 -0.009093 0.038205 0.008524 0.010817 -0.009379 -0.003976 -0.026146 -0.021027 0.007879 0.013148 1.696099 2.059198 0.322786 0.243037 1.625897 0.016252 1.403201 -0.000003 34 H 14.973629 8.267749 16.672297 0.112738 1.281526 0.93048223E+01 0.93830141E+02 1.874296 1.725707 -1.060222 2.371714 0.997159 3.485483 9.541693 0.506075 1.200210 -0.728327 -0.012179 -0.035334 0.016119 0.040702 0.011813 0.003061 -0.009720 -0.002952 -0.022506 -0.016979 0.000032 0.016948 1.962035 1.618653 0.069980 0.031195 2.619714 -0.444291 1.647738 -0.000001 35 H 16.164602 18.038294 1.562364 0.129031 1.204417 0.87220419E+01 0.86939104E+02 1.834683 1.700903 -0.997095 2.414854 0.997922 3.403398 9.402452 0.494011 1.243862 -0.718560 -0.001850 -0.013149 -0.040471 0.042594 0.004935 -0.002012 0.011334 -0.010579 0.024709 -0.013610 -0.003034 0.016644 1.918256 1.587550 0.104759 -0.237417 1.628941 0.124262 2.538276 -0.000000 36 H 15.003148 16.661405 3.004992 0.117342 1.030133 0.72301711E+01 0.70165118E+02 1.761322 1.626279 -1.301489 2.262480 0.993269 3.791368 11.037512 0.460109 1.371743 -0.687218 -0.014517 -0.030313 -0.015590 0.037049 0.008967 -0.007540 -0.001264 -0.010974 0.021916 -0.015774 0.003159 0.012616 1.851594 1.583112 0.307913 0.074142 2.377829 0.283378 1.593841 0.000000 37 H 13.906975 16.356195 5.218180 0.127397 1.101733 0.83053860E+01 0.82139005E+02 1.751793 1.678779 -1.060101 2.383674 0.997501 3.453981 9.642163 0.486696 1.272503 -0.711351 -0.016802 -0.032574 -0.016080 0.040024 0.007668 0.001399 0.009455 -0.014734 0.006806 -0.012316 -0.003565 0.015880 1.783472 1.603504 0.321232 -0.055201 2.096499 0.126724 1.650412 0.000000 38 H 14.403172 19.097160 8.145923 0.117191 1.222873 0.87795023E+01 0.86518299E+02 1.762912 1.637706 -0.959378 2.421435 0.998287 3.277757 8.627774 0.542544 1.145600 -0.743138 -0.011806 0.016935 0.035747 0.041279 0.008523 -0.006132 0.013754 -0.006907 0.021039 -0.019502 0.001814 0.017688 1.831167 1.499980 0.002310 -0.295256 1.560043 0.252497 2.433479 0.000000 39 H 9.019411 1.601301 6.850068 0.110446 1.197504 0.86532099E+01 0.84432614E+02 1.695537 1.593776 -0.853182 2.466161 0.998984 3.211235 8.239822 0.570249 1.100800 -0.755323 0.017887 0.025027 0.016225 0.034778 0.013674 -0.005994 0.006935 -0.003859 0.027663 -0.021137 0.008719 0.012418 1.731154 1.635684 0.388632 0.116971 1.929746 0.271764 1.628032 -0.000001 40 H 9.975107 2.088498 4.575081 0.122533 1.275346 0.95668646E+01 0.96690543E+02 1.832812 1.724637 -1.194679 2.310928 0.996103 3.440403 9.285677 0.519798 1.165889 -0.737076 0.013069 0.033073 0.012070 0.037554 0.005900 0.001360 0.008422 -0.017459 0.009912 -0.012300 -0.002712 0.015012 1.892837 1.812747 0.476430 -0.059475 2.180946 0.097405 1.684817 -0.000000 41 H 24.094352 18.225471 1.413659 0.129084 1.114485 0.78918178E+01 0.76767111E+02 1.743015 1.617734 -0.910933 2.455413 0.998753 3.337579 9.126715 0.506337 1.243565 -0.718170 0.012063 0.001127 -0.040476 0.042250 -0.008282 -0.006511 0.001875 0.007913 0.032504 -0.014748 -0.000046 0.014794 1.817420 1.527974 -0.118542 -0.080631 1.446662 -0.120877 2.477624 -0.000000 42 H 7.685984 16.866186 2.860150 0.121674 0.997186 0.69688674E+01 0.67017746E+02 1.727703 1.600917 -1.238709 2.296012 0.994214 3.704047 10.738596 0.461819 1.379136 -0.686214 0.027971 -0.023530 -0.017481 0.040517 -0.012637 -0.000449 -0.001978 0.001938 0.034668 -0.018555 0.006690 0.011865 1.808792 1.931883 -0.395006 -0.215312 1.880051 0.176418 1.614443 0.000000 43 H 8.397837 16.274610 5.202730 0.133191 1.121177 0.85593743E+01 0.85712896E+02 1.806410 1.730978 -1.109674 2.365199 0.996757 3.539862 10.105351 0.465939 1.312721 -0.702363 0.031287 -0.022090 -0.014490 0.040949 -0.010763 -0.009543 0.005498 0.007546 0.010109 -0.013185 -0.004789 0.017973 1.842050 1.963951 -0.379970 -0.088892 1.818289 0.066974 1.743911 0.000001 44 H 23.820494 17.604722 8.294627 0.119322 1.224542 0.88058514E+01 0.86604331E+02 1.743775 1.623820 -0.984753 2.409501 0.998185 3.261404 8.499388 0.554629 1.122886 -0.748926 -0.012345 0.000692 0.038256 0.040205 -0.009980 -0.011764 0.002196 0.006829 0.033179 -0.017191 -0.002566 0.019757 1.803984 1.496029 -0.060308 -0.100175 1.424818 -0.089652 2.491105 -0.000000 45 H 22.514369 18.784648 6.896418 0.115227 1.180441 0.84687904E+01 0.82167797E+02 1.678432 1.576244 -0.843207 2.474645 0.999150 3.172526 8.110599 0.573811 1.100162 -0.755630 -0.023480 0.020660 0.017513 0.035845 -0.014336 -0.002511 0.000387 0.005002 0.035567 -0.020535 0.007547 0.012988 1.710559 1.933083 -0.405953 -0.194769 1.622920 0.126246 1.575674 -0.000002 46 H 21.820031 19.434117 4.546112 0.121172 1.278691 0.96371588E+01 0.97705886E+02 1.845941 1.739311 -1.166388 2.322705 0.996436 3.457163 9.385127 0.513213 1.177163 -0.734353 -0.031392 0.017504 0.014112 0.038613 -0.009889 -0.008084 0.003239 0.007820 0.013554 -0.013136 -0.002081 0.015217 1.902203 2.227721 -0.481542 -0.058390 1.747587 0.001708 1.731302 -0.000001 47 H 25.017595 22.003562 16.322745 0.115266 1.286493 0.96228772E+01 0.98967249E+02 1.948794 1.807730 -1.351658 2.237202 0.992884 3.759835 10.785073 0.467656 1.273484 -0.709561 -0.033954 0.002175 0.023574 0.041393 0.008641 -0.008053 0.004009 0.018271 0.000738 -0.015750 0.000592 0.015158 2.049068 2.593984 -0.249247 -0.488805 1.680436 0.228293 1.872784 -0.000000 48 H 25.059418 20.411660 14.621332 0.116717 1.247106 0.95195124E+01 0.96581568E+02 1.845019 1.753567 -1.027897 2.391236 0.997122 3.467084 9.532355 0.498385 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0.051164 9.734032 13.476636 -1.747248 -5.300232 7.083925 0.178539 8.641536 0.000001 274 O 8.657366 14.728838 1.320960 -0.574785 35.051733 0.49126375E+03 0.11512163E+05 8.422511 6.742500 0.614457 2.249542 0.998087 27.287680 70.134146 0.753192 0.347023 -1.152113 -0.013956 -0.009493 0.019724 0.025960 -0.003485 0.036126 -0.029080 -0.125401 -0.094586 -0.077810 -0.009043 0.086853 10.071162 6.972638 0.847802 -1.603474 15.008076 -4.547939 8.232773 -0.000001 275 O 13.017997 13.065255 1.504427 -0.539843 33.672824 0.46585051E+03 0.10774677E+05 8.161141 6.581968 0.543155 2.244302 0.998237 26.304216 67.207153 0.759368 0.348736 -1.150478 0.023852 0.006689 0.010635 0.026959 0.017898 -0.017661 0.048063 0.060031 0.035030 -0.071978 0.028250 0.043728 9.463573 13.009111 1.871897 4.435809 7.412275 -0.015667 7.969334 0.000001 276 O 14.253795 14.905635 1.346066 -0.563382 34.465813 0.47257587E+03 0.10962726E+05 8.317312 6.603979 0.636190 2.265924 0.998100 26.796748 68.429767 0.762936 0.346076 -1.153390 0.007651 -0.015676 0.011583 0.020939 -0.002808 -0.030405 -0.016132 -0.126986 -0.011575 -0.075205 0.006087 0.069118 10.111281 6.875513 -1.496338 1.781632 15.429709 -4.418023 8.028620 -0.000000 277 O 20.226722 20.111785 16.824864 -0.574975 35.453139 0.49250414E+03 0.11583204E+05 8.551003 6.814166 0.341709 2.157746 0.997362 27.495453 71.493681 0.736615 0.353547 -1.143326 0.054595 -0.002038 0.019970 0.058169 -0.014675 0.022627 0.022706 0.001206 -0.257037 -0.094084 0.036554 0.057530 10.488270 11.897217 6.253256 -1.024798 12.689018 -0.169383 6.878575 0.000000 278 O 20.830943 21.411696 18.510827 -0.527490 33.261943 0.45278179E+03 0.10387929E+05 8.120622 6.449084 0.721514 2.305387 0.998594 26.184626 66.416944 0.775046 0.344460 -1.155170 0.017087 -0.006148 -0.014171 0.023034 -0.038565 0.002149 0.001000 0.031446 0.179561 -0.071605 0.011689 0.059916 10.049355 7.319289 1.853607 -3.479979 6.681033 -1.828069 16.147743 -0.000000 279 O 17.372961 21.270594 16.921426 -0.527302 34.237563 0.45577622E+03 0.10522016E+05 8.395252 6.580823 0.470778 2.213929 0.998135 26.638385 68.801748 0.744593 0.356320 -1.140194 0.004454 0.060193 0.024682 0.065209 0.020116 0.008569 0.048726 0.001587 -0.098350 -0.063138 0.005700 0.057439 10.453177 15.537622 -5.773326 0.370943 9.141195 -1.142755 6.680715 -0.000001 280 O 15.740668 21.370824 18.485721 -0.526891 32.082565 0.44268296E+03 0.10100098E+05 7.911085 6.370936 0.751010 2.313055 0.998820 26.197730 66.287109 0.780779 0.343831 -1.155586 -0.005724 0.027694 0.005603 0.028829 0.039033 -0.029917 -0.016133 -0.012554 0.157621 -0.067217 -0.003809 0.071026 9.588826 6.908698 -1.547999 0.947262 7.320046 -4.280203 14.537735 -0.000001 281 O 10.264466 17.227902 1.832736 -0.542703 34.913230 0.49389313E+03 0.11588057E+05 8.369911 6.783728 0.480115 2.217608 0.998220 26.665811 68.555323 0.747125 0.349410 -1.150258 0.015631 0.017513 0.010038 0.025530 0.039894 0.044085 -0.028171 0.002753 0.015148 -0.075236 0.027401 0.047835 9.718369 10.287192 3.254960 2.545748 9.483524 4.266246 9.384392 0.000000 282 O 12.506079 17.419200 1.770937 -0.567274 37.183495 0.53603121E+03 0.12820883E+05 8.749141 7.062798 0.540694 2.227952 0.997804 27.278390 70.521158 0.733810 0.348975 -1.152045 -0.010401 0.024520 0.011978 0.029204 -0.044217 -0.047420 -0.023971 0.048560 -0.022175 -0.077918 0.009710 0.068208 10.491931 12.355004 -3.544035 -3.725223 9.160964 4.236654 9.959825 0.000000 283 O 20.315150 7.927575 9.399290 -1.026422 57.191994 0.13149840E+04 0.39275809E+05 11.191729 10.631017 -0.063706 1.895930 0.998426 37.747397 108.269001 0.636269 0.322300 -1.177765 0.023371 -0.017699 -0.016191 0.033490 0.005067 0.003941 -0.004767 -0.029391 0.034779 -0.022001 0.006801 0.015200 12.158888 10.834585 -0.192783 -0.067267 11.984278 -0.754086 13.657799 -0.000000 284 O 18.281737 19.376294 19.003290 -1.023818 60.213165 0.13219792E+04 0.39548540E+05 11.622791 10.673314 -0.078032 1.891475 0.998543 37.803041 108.618350 0.633571 0.323151 -1.176650 0.023409 0.021339 0.015299 0.035176 -0.011806 -0.014357 -0.008551 -0.021942 -0.011013 -0.026416 0.008137 0.018279 13.275219 12.750967 -0.806471 -0.306397 14.555726 -0.312492 12.518965 0.000000 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -0.000007 The total net atomic charge of the unit cell is 0.000001 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= 616223 The rms potential error without charges in kcal/mol is= 7.21841 The rms potential error with partial charges in kcal/mol is= 1.85883 The RRMSE value at monopole order= 0.25751 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.86064 The RRMSE value at monopole order with cloud penetration is= 0.25776 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.40734 The RRMSE value at dipole order= 0.05643 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.39285 The RRMSE value at dipole order with cloud penetration= 0.05442 ****************************************************** 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.