120 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 8.869000 0.000000 0.000000 }, { 4.434396 11.239993 0.000000 }, { 4.434420 0.000062 19.105019 }] Mg 11.782250 5.941517 17.427980 1.418171 Mg 14.879996 7.379565 18.634653 1.346748 Mg 2.913322 5.298538 1.677039 1.417755 Mg 6.011104 3.860490 0.470366 1.347352 Mg 9.565078 0.321500 11.229548 1.418373 Mg 3.793834 1.759541 10.022875 1.347674 Mg 9.564994 10.918555 7.875471 1.418695 Mg 12.662766 9.480514 9.082144 1.345688 H 14.652337 8.506472 14.099504 0.118646 H 8.790016 4.621891 1.746199 0.023947 H 13.855932 4.700614 14.993619 0.117724 H 13.356611 6.017929 11.260498 0.120901 H 9.510065 9.304527 18.612110 0.111484 H 13.379680 4.286975 12.773616 0.116295 H 5.783429 2.733583 5.005515 0.118538 H 8.789932 6.618164 17.358820 0.024483 H 4.986961 6.539441 4.111400 0.117692 H 4.487633 5.222126 7.844521 0.119589 H 9.510209 1.935528 0.492909 0.110821 H 4.510683 6.953080 6.331403 0.114825 H 12.435137 2.886477 14.558024 0.117591 H 6.572688 10.241907 7.806311 0.024731 H 16.073136 10.320606 13.663910 0.118460 H 11.139387 0.397952 17.397030 0.120967 H 7.292903 3.684502 10.045419 0.110220 H 15.596865 9.906981 15.883913 0.115351 H 12.435129 8.353578 4.546995 0.119196 H 6.572759 0.998148 11.298708 0.024854 H 7.204257 0.919449 5.441109 0.116844 H 11.139357 10.842103 1.707989 0.120040 H 7.292871 7.555553 9.059600 0.111030 H 6.727998 1.333074 3.221106 0.115426 H 8.345729 0.000000 0.000000 0.113068 H 4.163995 0.000000 0.000000 0.129887 H 6.128387 5.620027 9.552509 0.112954 H 10.815653 5.620027 9.552509 0.129731 C 14.543254 6.905680 16.209080 0.608425 C 11.392946 10.062328 18.800485 -0.043740 C 13.988059 8.556145 11.523765 0.647073 C 14.015560 7.425630 12.519901 -0.029725 C 12.128199 8.791758 18.502065 0.651252 C 14.365877 7.659651 13.839676 -0.128005 C 8.788239 5.223903 1.038931 0.589976 C 13.909143 5.392321 14.371942 -0.113133 C 14.292270 6.641760 14.779643 -0.036835 C 13.616468 6.173493 12.138183 -0.085049 C 9.978340 10.083234 18.809655 -0.085960 C 13.599622 5.147734 13.048728 -0.076149 C 5.674334 4.334375 2.895939 0.608952 C 2.524105 1.177727 0.304534 -0.042423 C 5.119130 2.683910 7.581254 0.648169 C 5.146618 3.814425 6.585118 -0.030464 C 3.259332 2.448297 0.602954 0.650526 C 5.496951 3.580404 5.265343 -0.127700 C 8.788161 6.016152 18.066088 0.590436 C 5.040179 5.847734 4.733077 -0.112185 C 5.423333 4.598295 4.325376 -0.038028 C 4.747500 5.066562 6.966836 -0.083508 C 1.109500 1.156821 0.295364 -0.086493 C 4.730643 6.092321 6.056291 -0.074755 C 3.457072 1.285671 12.448448 0.609919 C 9.175785 4.442302 9.857044 -0.044285 C 11.770838 2.936167 17.133763 0.649939 C 11.798346 1.805645 16.137627 -0.031482 C 9.911036 3.171734 10.155464 0.650596 C 12.148675 2.039657 14.817853 -0.126535 C 6.570906 10.843923 8.513579 0.590118 C 16.126341 11.012317 14.285587 -0.114948 C 12.075076 1.021760 13.877886 -0.036418 C 11.399251 0.553511 16.519346 -0.085877 C 7.761179 4.463208 9.847873 -0.085318 C 15.816810 10.767739 15.608801 -0.073951 C 12.326016 9.954384 6.656571 0.605682 C 9.175766 6.797753 9.247975 -0.042644 C 11.770852 8.303888 1.971256 0.648444 C 11.798331 9.434410 2.967392 -0.031023 C 9.910995 8.068321 8.949555 0.650961 C 12.148653 9.200398 4.287166 -0.128550 C 6.570994 0.396132 10.591440 0.589409 C 7.257480 0.227738 4.819432 -0.112708 C 12.075027 10.218295 5.227133 -0.036196 C 11.399216 10.686544 2.585673 -0.084197 C 7.761160 6.776847 9.257146 -0.086291 C 6.947956 0.472316 3.496218 -0.074158 C 0.407087 0.000000 0.000000 -0.089413 C 3.234524 0.000000 0.000000 -0.121088 C 7.058745 5.620027 9.552509 -0.088834 C 9.886182 5.620027 9.552509 -0.120520 O 7.743474 5.225024 0.314087 -0.635669 O 13.659027 8.286831 10.345750 -0.631834 O 13.823094 6.307265 17.079887 -0.728044 O 15.445223 7.720580 16.594620 -0.599676 O 9.816150 5.933595 0.919334 -0.636719 O 14.235492 9.709594 11.967384 -0.696180 O 11.431106 7.827815 18.077933 -0.702648 O 13.394691 8.758713 18.697700 -0.656899 O 7.743390 6.015031 18.790932 -0.636176 O 4.790083 2.953224 8.759269 -0.632930 O 4.954169 4.932790 2.025132 -0.728440 O 6.576320 3.519475 2.510399 -0.599450 O 9.816084 5.306460 18.185685 -0.637238 O 5.366588 1.530461 7.137635 -0.696675 O 2.562218 3.412240 1.027086 -0.702170 O 4.525826 2.481342 0.407319 -0.657380 O 14.395135 10.845050 9.238423 -0.636222 O 11.441796 2.666860 18.311779 -0.633519 O 11.605919 0.687251 11.577642 -0.728832 O 4.359044 2.100569 12.062909 -0.600485 O 3.164420 0.313624 8.633176 -0.637273 O 12.018274 4.089613 16.690145 -0.696756 O 9.213939 2.207794 10.579595 -0.701938 O 11.177530 3.138688 9.959829 -0.656923 O 5.526229 0.395005 9.866596 -0.635789 O 11.441814 8.573195 0.793240 -0.632854 O 11.605844 10.552804 7.527377 -0.727135 O 13.227999 9.139486 7.042110 -0.598098 O 12.033314 10.926431 10.471843 -0.636752 O 12.018306 7.150442 2.414874 -0.696160 O 9.213885 9.032261 8.525424 -0.703003 O 11.177487 8.101367 9.145190 -0.657172 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 Mg 11.782250 5.941517 17.427980 1.418171 29.468260 0.45899436E+03 0.11020629E+05 10.872828 9.366953 -1.035895 1.792273 0.998718 19.049880 56.717015 0.355866 0.716837 -0.922138 -0.028106 0.023639 -0.081193 0.089112 -0.040555 0.052550 -0.052171 0.071143 0.284136 -0.105544 -0.029487 0.135030 12.317312 12.330145 1.385574 -2.141195 15.213302 1.612157 9.408488 0.000001 2 Mg 14.879996 7.379565 18.634653 1.346748 27.049267 0.41029719E+03 0.96768650E+04 10.450554 8.921179 -0.944584 1.782014 0.999102 20.955732 63.923669 0.357020 0.727407 -0.909479 0.007563 0.010841 0.002517 0.013456 0.009277 -0.018700 -0.003061 -0.078275 -0.013894 -0.045992 0.002832 0.043159 12.176750 12.825459 -1.459025 2.855682 10.100742 0.826825 13.604049 0.000000 3 Mg 2.913322 5.298538 1.677039 1.417755 29.607390 0.46162344E+03 0.11101750E+05 10.914843 9.400261 -1.041252 1.790158 0.998732 19.087271 56.910581 0.354796 0.717833 -0.921639 -0.027928 -0.023987 0.081307 0.089254 0.040564 -0.052834 -0.052438 0.070911 0.284097 -0.105505 -0.029838 0.135343 12.367798 12.380120 -1.394330 2.152009 15.278812 1.619702 9.444463 0.000002 4 Mg 6.011104 3.860490 0.470366 1.347352 27.018630 0.40970857E+03 0.96597266E+04 10.444483 8.916103 -0.945630 1.781887 0.999109 20.942175 63.876126 0.357034 0.727623 -0.909391 0.007538 -0.011162 -0.002503 0.013700 -0.009220 0.018560 -0.002774 -0.078724 -0.013797 -0.046092 0.002820 0.043272 12.169405 12.818813 1.456937 -2.853745 10.095519 0.827905 13.593883 0.000000 5 Mg 9.565078 0.321500 11.229548 1.418373 29.420330 0.45807074E+03 0.10992403E+05 10.859386 9.356056 -1.035292 1.792712 0.998707 19.035990 56.651451 0.356174 0.716612 -0.922253 -0.027830 0.024141 0.081095 0.089072 -0.040366 -0.052633 0.052069 0.070659 0.283187 -0.105060 -0.029712 0.134772 12.301373 12.313383 1.382937 2.137197 15.193653 -1.610396 9.397083 0.000001 6 Mg 3.793834 1.759541 10.022875 1.347674 26.998656 0.40936547E+03 0.96504140E+04 10.443275 8.915340 -0.949391 1.780969 0.999114 20.937804 63.875998 0.356842 0.728108 -0.909164 0.007521 0.011098 -0.002696 0.013675 0.009299 0.018701 0.002663 -0.078246 -0.014102 -0.045993 0.002897 0.043096 12.167719 12.815156 -1.457460 -2.853051 10.095063 -0.826070 13.592938 0.000000 7 Mg 9.564994 10.918555 7.875471 1.418695 29.690111 0.46322446E+03 0.11153045E+05 10.949764 9.428443 -1.051207 1.787255 0.998758 19.097615 57.026616 0.353496 0.719647 -0.920798 -0.027841 -0.024148 -0.080825 0.088831 0.040638 0.052685 0.052326 0.070441 0.283338 -0.105231 -0.029789 0.135020 12.409431 12.425302 -1.402252 -2.161430 15.329601 -1.625163 9.473389 0.000001 8 Mg 12.662766 9.480514 9.082144 1.345688 27.120974 0.41159010E+03 0.97149281E+04 10.466792 8.933632 -0.943505 1.781854 0.999094 20.986157 64.039957 0.356869 0.727147 -0.909566 0.007592 -0.011137 0.002599 0.013727 -0.009111 -0.018606 0.002682 -0.079108 -0.014380 -0.046223 0.002723 0.043500 12.197256 12.850581 1.461326 2.863061 10.115642 -0.830095 13.625543 0.000000 9 H 14.652337 8.506472 14.099504 0.118646 1.065991 0.76314154E+01 0.74646716E+02 1.766285 1.644626 -1.293693 2.271553 0.993742 3.692987 10.598101 0.471129 1.329109 -0.696552 0.014752 0.034355 0.009848 0.038664 0.007781 0.000397 0.005540 -0.008396 -0.000399 -0.009547 -0.001604 0.011151 1.820425 1.452473 0.384031 0.146738 2.336330 0.183813 1.672471 0.000001 10 H 8.790016 4.621891 1.746199 0.023947 1.333376 0.10023171E+02 0.10227817E+03 1.866702 1.747763 -0.913703 2.413175 0.998643 3.640041 9.805448 0.525215 1.142855 -0.742290 -0.000572 -0.042967 0.049233 0.065348 -0.001488 0.005731 -0.005486 -0.014141 0.019034 -0.012034 -0.000044 0.012077 1.903836 1.692520 0.085864 -0.084029 1.947340 -0.548116 2.071647 -0.000000 11 H 13.855932 4.700614 14.993619 0.117724 1.168188 0.84168666E+01 0.83283061E+02 1.797444 1.669576 -1.093788 2.362684 0.996739 3.483343 9.636913 0.498433 1.241918 -0.717722 -0.000464 -0.031130 0.026811 0.041086 0.000830 0.008383 -0.006514 -0.025195 0.016782 -0.018649 0.003432 0.015217 1.857628 1.426668 0.201939 -0.087171 2.116804 -0.476249 2.029414 0.000001 12 H 13.356611 6.017929 11.260498 0.120901 0.941550 0.65048782E+01 0.61023453E+02 1.625137 1.519935 -0.853222 2.481815 0.999211 3.398510 9.493587 0.490237 1.331809 -0.697493 -0.013731 -0.009757 -0.035983 0.039730 0.003880 0.008430 0.007530 -0.012255 0.025505 -0.013664 -0.002892 0.016555 1.680810 1.408405 0.056244 0.187738 1.443444 0.124661 2.190580 -0.000001 13 H 9.510065 9.304527 18.612110 0.111484 1.014909 0.73044877E+01 0.70561291E+02 1.704203 1.607461 -1.036280 2.386182 0.997441 3.574903 10.143671 0.477977 1.326546 -0.697973 -0.022380 -0.031733 -0.008135 0.039674 0.005729 0.006155 0.002531 -0.000258 -0.033680 -0.013271 0.000345 0.012926 1.746290 1.754658 0.350959 0.048401 2.124025 0.146234 1.360187 0.000000 14 H 13.379680 4.286975 12.773616 0.116295 0.983889 0.65202639E+01 0.61107634E+02 1.655057 1.504816 -0.984759 2.407412 0.998080 3.483274 9.675694 0.501814 1.302366 -0.702508 -0.006064 -0.032475 -0.014100 0.035919 0.004633 0.004095 -0.000534 -0.013606 0.031957 -0.014224 0.002850 0.011374 1.740805 1.336203 0.323114 0.067537 2.377245 0.273960 1.508968 0.000000 15 H 5.783429 2.733583 5.005515 0.118538 1.062944 0.76063511E+01 0.74357790E+02 1.765033 1.643619 -1.287048 2.274938 0.993847 3.689265 10.592403 0.470434 1.331855 -0.696030 0.014793 -0.034447 -0.009678 0.038718 -0.007885 -0.000541 0.005591 -0.008860 -0.000187 -0.009687 -0.001711 0.011398 1.819085 1.451621 -0.383524 -0.146542 2.334266 0.183470 1.671370 0.000001 16 H 8.789932 6.618164 17.358820 0.024483 1.332673 0.10017850E+02 0.10222743E+03 1.867546 1.748490 -0.921472 2.410422 0.998519 3.638643 9.807215 0.524481 1.144414 -0.741913 -0.000672 0.042819 -0.048854 0.064966 0.001634 -0.005937 -0.005519 -0.014245 0.019211 -0.012218 -0.000047 0.012265 1.904729 1.693291 -0.085938 0.084089 1.948227 -0.548507 2.072669 -0.000000 17 H 4.986961 6.539441 4.111400 0.117692 1.170391 0.84374510E+01 0.83554787E+02 1.801394 1.672912 -1.104560 2.358175 0.996670 3.486807 9.656862 0.497256 1.243845 -0.717298 -0.000468 0.031007 -0.026833 0.041008 -0.000710 -0.008461 -0.006376 -0.025048 0.016563 -0.018581 0.003501 0.015080 1.861883 1.429313 -0.202691 0.087531 2.122044 -0.478067 2.034292 0.000001 18 H 4.487633 5.222126 7.844521 0.119589 0.946186 0.65402198E+01 0.61393985E+02 1.625237 1.519943 -0.843180 2.484954 0.999345 3.401495 9.482635 0.492583 1.324627 -0.698939 -0.013919 0.009983 0.036503 0.040322 -0.003886 -0.008399 0.007392 -0.012059 0.025438 -0.013559 -0.002848 0.016407 1.680926 1.408390 -0.056245 -0.187865 1.443375 0.124726 2.191014 -0.000001 19 H 9.510209 1.935528 0.492909 0.110821 1.015019 0.73071732E+01 0.70615529E+02 1.706817 1.609724 -1.048415 2.381422 0.997434 3.577741 10.164009 0.476618 1.329795 -0.697331 -0.022185 0.031847 0.007811 0.039591 -0.005769 -0.006297 0.002600 -0.000141 -0.033715 -0.013362 0.000316 0.013046 1.749057 1.757437 -0.351946 -0.048543 2.127824 0.146615 1.361911 0.000000 20 H 4.510683 6.953080 6.331403 0.114825 0.986817 0.65427236E+01 0.61348052E+02 1.655622 1.505360 -0.983022 2.407373 0.998119 3.486563 9.675437 0.502933 1.298834 -0.703246 -0.005966 0.033052 0.014190 0.036460 -0.004636 -0.004250 -0.000573 -0.013266 0.032184 -0.014174 0.002670 0.011504 1.741380 1.336652 -0.323234 -0.067551 2.377957 0.274026 1.509530 0.000000 21 H 12.435137 2.886477 14.558024 0.117591 1.068284 0.76472949E+01 0.74788296E+02 1.763325 1.642099 -1.287735 2.273077 0.993814 3.691577 10.568769 0.473651 1.322276 -0.697941 0.014936 0.034874 -0.009648 0.039145 0.007521 -0.000648 -0.005526 -0.008589 0.000147 -0.009306 -0.001752 0.011058 1.817249 1.450319 0.382958 -0.146351 2.331716 -0.183377 1.669711 0.000001 22 H 6.572688 10.241907 7.806311 0.024731 1.332688 0.10020063E+02 0.10227663E+03 1.869375 1.750121 -0.923229 2.410077 0.998502 3.638964 9.815930 0.523484 1.146296 -0.741457 -0.000623 -0.043017 -0.048796 0.065053 -0.001679 -0.005940 0.005187 -0.013790 0.019259 -0.012019 0.000083 0.011936 1.906606 1.694986 0.086117 0.084223 1.950133 0.549250 2.074698 -0.000000 23 H 16.073136 10.320606 13.663910 0.118460 1.169671 0.84314695E+01 0.83474133E+02 1.799736 1.671590 -1.103936 2.358147 0.996664 3.486155 9.651318 0.497817 1.242761 -0.717511 -0.000062 -0.030999 -0.026545 0.040811 0.000874 -0.008395 0.006493 -0.024419 0.016483 -0.018303 0.003333 0.014970 1.860068 1.428315 0.202390 0.087336 2.119698 0.477016 2.032192 0.000001 24 H 11.139387 0.397952 17.397030 0.120967 0.942169 0.65074961E+01 0.61019311E+02 1.621802 1.517086 -0.843073 2.485545 0.999315 3.394164 9.461559 0.492510 1.326288 -0.698617 -0.013650 -0.009616 0.036274 0.039932 0.003986 -0.008356 -0.007732 -0.011960 0.024964 -0.013433 -0.003176 0.016609 1.677213 1.405819 0.056025 -0.187046 1.440698 -0.124125 2.185122 -0.000001 25 H 7.292903 3.684502 10.045419 0.110220 1.014702 0.73004692E+01 0.70489468E+02 1.701825 1.605395 -1.024901 2.390405 0.997668 3.571456 10.120586 0.479168 1.323867 -0.698556 -0.022585 -0.032211 0.008387 0.040224 0.005639 -0.006067 -0.002554 -0.000124 -0.033491 -0.013164 0.000366 0.012798 1.743772 1.752127 0.350123 -0.048290 2.120614 -0.145887 1.358575 0.000000 26 H 15.596865 9.906981 15.883913 0.115351 0.986331 0.65383975E+01 0.61307394E+02 1.656267 1.505738 -0.988230 2.405374 0.998069 3.486275 9.679809 0.502349 1.300346 -0.702926 -0.006073 -0.032667 0.014361 0.036197 0.004641 -0.004037 0.000539 -0.013112 0.032254 -0.014057 0.002601 0.011456 1.742163 1.337010 0.323589 -0.067650 2.379524 -0.274409 1.509957 0.000000 27 H 12.435129 8.353578 4.546995 0.119196 1.064246 0.76166675E+01 0.74469591E+02 1.764740 1.643336 -1.299420 2.269619 0.993680 3.689805 10.588097 0.471165 1.329594 -0.696459 0.014820 -0.034155 0.009728 0.038482 -0.007582 0.000307 -0.005642 -0.008760 -0.000323 -0.009515 -0.001621 0.011137 1.818780 1.451388 -0.383477 0.146511 2.333918 -0.183468 1.671036 0.000001 28 H 6.572759 0.998148 11.298708 0.024854 1.332085 0.10012302E+02 0.10215237E+03 1.866582 1.747658 -0.912745 2.413911 0.998625 3.637819 9.802763 0.524785 1.143959 -0.742018 -0.000572 0.042974 0.048670 0.064930 0.001559 0.005626 0.005556 -0.013910 0.019464 -0.011920 -0.000231 0.012152 1.903710 1.692432 -0.085860 -0.084015 1.947178 0.548052 2.071519 -0.000000 29 H 7.204257 0.919449 5.441109 0.116844 1.172326 0.84528578E+01 0.83720574E+02 1.800768 1.672400 -1.098157 2.360050 0.996783 3.489991 9.657032 0.498390 1.240818 -0.717949 -0.000474 0.031413 0.027051 0.041458 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18.311779 -0.633519 40.567786 0.59560608E+03 0.14646873E+05 9.368002 7.521153 0.294967 2.150403 0.994109 27.969245 73.658284 0.699325 0.356157 -1.144569 0.033003 -0.049917 -0.038803 0.071320 0.004698 0.005704 -0.046832 0.135815 0.093365 -0.100437 0.045736 0.054700 10.877210 8.434746 -0.925291 -4.176079 8.296063 1.184127 15.900822 -0.000001 107 O 11.605919 0.687251 11.577642 -0.728832 45.070302 0.70826998E+03 0.18232596E+05 10.046635 8.202577 0.029835 2.016319 0.996757 30.510516 82.863836 0.667918 0.356232 -1.141734 0.066678 -0.049962 0.053616 0.099080 -0.044169 0.049463 0.054834 -0.077052 -0.085557 -0.106794 0.022661 0.084133 11.538733 11.639115 3.606853 3.798872 8.710199 2.222403 14.266885 0.000001 108 O 4.359044 2.100569 12.062909 -0.600485 33.127174 0.50809150E+03 0.11995590E+05 8.073838 6.887018 0.675598 2.276623 0.995978 27.317481 70.251013 0.741096 0.350067 -1.150711 0.005365 0.022429 0.050648 0.055651 -0.001912 -0.062727 -0.023077 -0.043622 -0.295686 -0.126921 0.051183 0.075738 8.928219 9.159683 3.112303 -2.155877 8.576607 -0.761001 9.048368 -0.000000 109 O 3.164420 0.313624 8.633176 -0.637273 42.141170 0.59411500E+03 0.14612113E+05 9.596905 7.510669 0.087298 2.067358 0.995923 28.405545 74.997453 0.699432 0.356056 -1.143784 -0.100503 -0.028450 0.005743 0.104610 0.017003 0.054693 -0.081215 0.000116 -0.120665 -0.118462 0.035468 0.082994 11.227443 17.451642 4.693142 -0.085771 9.627540 1.083819 6.603147 0.000001 110 O 12.018274 4.089613 16.690145 -0.696756 40.427569 0.58523058E+03 0.14329315E+05 9.251785 7.366224 0.455712 2.169901 0.997975 29.013608 76.254637 0.719471 0.347692 -1.151418 0.041356 -0.090603 -0.020333 0.101650 0.014952 0.019319 -0.048706 0.066338 -0.168890 -0.089603 0.024196 0.065407 10.640988 6.360533 2.294522 -1.125222 17.670420 0.297030 7.892013 0.000001 111 O 9.213939 2.207794 10.579595 -0.701938 37.577398 0.56154736E+03 0.13602924E+05 8.763707 7.181250 0.625710 2.219454 0.998923 29.021387 75.772173 0.734201 0.344386 -1.154616 -0.008991 0.087321 -0.062085 0.107519 0.063437 0.008704 0.015782 -0.000238 0.155721 -0.089569 0.026001 0.063569 9.832530 8.179935 2.250167 -0.595774 15.377933 -3.003308 5.939722 0.000002 112 O 11.177530 3.138688 9.959829 -0.656923 40.371693 0.59315122E+03 0.14558325E+05 9.273477 7.449800 0.506045 2.194894 0.998154 28.579976 74.972900 0.711222 0.350877 -1.149886 -0.046045 0.058031 -0.002557 0.074123 0.025085 -0.001195 0.040820 0.124446 0.114896 -0.098166 0.042655 0.055511 10.618090 17.250911 -3.800634 -1.154136 8.710190 -0.236237 5.893169 0.000001 113 O 5.526229 0.395005 9.866596 -0.635789 43.035970 0.66206020E+03 0.16738089E+05 9.781058 7.993811 0.008632 2.035780 0.996029 28.980576 77.699192 0.669354 0.361944 -1.138555 0.074021 -0.025979 0.065014 0.101886 0.058004 0.015618 -0.088228 0.071762 -0.063852 -0.127684 0.035693 0.091991 11.230225 17.022398 -2.036881 3.533439 7.384360 0.531152 9.283917 0.000001 114 O 11.441814 8.573195 0.793240 -0.632854 40.540377 0.59511382E+03 0.14631698E+05 9.363486 7.517924 0.303296 2.152833 0.993938 27.960330 73.626339 0.699495 0.356145 -1.144582 0.032697 0.049230 0.039545 0.071109 -0.004619 -0.005603 -0.047114 0.135669 0.096450 -0.100881 0.046390 0.054491 10.871466 8.429568 0.923933 4.173120 8.292175 1.182047 15.892657 -0.000001 115 O 11.605844 10.552804 7.527377 -0.727135 45.014516 0.70702281E+03 0.18192871E+05 10.039578 8.195502 0.030958 2.016820 0.996656 30.486427 82.786972 0.668174 0.356245 -1.141699 0.067511 0.049074 -0.054601 0.099736 0.044059 -0.049245 0.054951 -0.078012 -0.083529 -0.106608 0.022242 0.084365 11.532004 11.637255 -3.605880 -3.799496 8.702436 2.222193 14.256319 0.000001 116 O 13.227999 9.139486 7.042110 -0.598098 33.054084 0.50665804E+03 0.11953067E+05 8.061819 6.877171 0.678794 2.278136 0.995936 27.282943 70.132236 0.741661 0.350055 -1.150744 0.003965 -0.021041 -0.050592 0.054936 0.000775 0.062590 -0.023171 -0.043734 -0.295805 -0.126789 0.050426 0.076363 8.914639 9.147303 -3.107238 2.152938 8.563305 -0.760402 9.033308 -0.000000 117 O 12.033314 10.926431 10.471843 -0.636752 42.099641 0.59349680E+03 0.14592993E+05 9.590364 7.507178 0.090967 2.068790 0.996053 28.392240 74.950301 0.699542 0.356095 -1.143761 -0.100103 0.027833 -0.006483 0.104103 -0.016589 -0.054391 -0.080996 0.000356 -0.121592 -0.118105 0.035296 0.082810 11.217758 17.431483 -4.691160 0.083774 9.622291 1.082668 6.599500 0.000001 118 O 12.018306 7.150442 2.414874 -0.696160 40.455599 0.58564021E+03 0.14342262E+05 9.256942 7.369338 0.461185 2.171375 0.998043 29.018085 76.281265 0.719220 0.347742 -1.151344 0.040828 0.091061 0.019929 0.101766 -0.015090 -0.019098 -0.049292 0.065556 -0.171500 -0.090477 0.025038 0.065439 10.647989 6.363212 -2.295860 1.125648 17.684046 0.299866 7.896708 0.000001 119 O 9.213885 9.032261 8.525424 -0.703003 37.592937 0.56177869E+03 0.13609308E+05 8.763712 7.180114 0.627974 2.219933 0.998894 29.031426 75.789262 0.734694 0.344135 -1.154879 -0.009463 -0.086902 0.061956 0.107145 -0.063558 -0.008257 0.015938 0.000581 0.156895 -0.089921 0.026284 0.063637 9.833527 8.178374 -2.249653 0.596060 15.382447 -3.005695 5.939759 0.000002 120 O 11.177487 8.101367 9.145190 -0.657172 40.375372 0.59317591E+03 0.14559403E+05 9.274691 7.450669 0.503817 2.194088 0.998099 28.577920 74.974112 0.711062 0.350944 -1.149806 -0.045080 -0.057972 0.001908 0.073461 -0.024055 0.001981 0.040945 0.123153 0.114690 -0.097399 0.043045 0.054354 10.619569 17.253545 3.800533 1.154449 8.711458 -0.236780 5.893705 0.000001 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000109 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= 76620 The rms potential error without charges in kcal/mol is= 4.77501 The rms potential error with partial charges in kcal/mol is= 1.36782 The RRMSE value at monopole order= 0.28645 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.35868 The RRMSE value at monopole order with cloud penetration is= 0.28454 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.92259 The RRMSE value at dipole order= 0.19321 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.91156 The RRMSE value at dipole order with cloud penetration= 0.19090 ****************************************************** 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.