54 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 6.864200 0.000000 0.000000 }, { -2.288056 14.964389 0.000000 }, { 2.288056 7.482194 12.959541 }] Zn 4.381967 7.972577 5.300452 0.991845 Zn -0.194164 8.086232 3.404860 0.992080 Zn 2.093901 6.387774 4.254229 0.992339 Zn 2.482233 14.474006 7.659089 0.991846 Zn 7.058364 14.360351 9.554681 0.992081 Zn 4.770299 16.058809 8.705312 0.992339 H 2.278982 11.250227 7.188139 0.144555 H 6.855112 15.564386 12.582030 0.144905 H 4.567055 18.078553 6.148913 0.144297 H 4.585218 11.196356 5.771402 0.144555 H 0.009088 6.882197 0.377511 0.144906 H 2.297145 4.368030 6.810628 0.144297 C 1.742271 9.170103 5.635456 0.650143 C 0.845051 10.148549 6.113275 -0.133347 C 6.356799 10.134857 5.698958 0.299352 C 1.345863 11.237882 6.924672 -0.201022 C 4.030341 7.777591 2.200271 0.649414 C 3.133122 7.702171 1.114002 -0.133408 C 1.780669 7.350209 1.333018 0.298700 C 5.921992 15.342389 12.724455 -0.200189 C 6.318402 5.498889 5.123814 0.649961 C 5.421181 4.595863 5.732264 -0.133518 C 4.068728 4.961518 5.927564 0.299471 C 3.633936 18.312895 6.269956 -0.200328 C 5.121929 13.276480 7.324085 0.650143 C 6.019149 12.298034 6.846266 -0.133347 C 0.507401 12.311726 7.260583 0.299352 C 5.518337 11.208701 6.034869 -0.201022 C 2.833859 14.668992 10.759270 0.649414 C 3.731078 14.744412 11.845539 -0.133408 C 5.083531 15.096374 11.626523 0.298700 C 0.942208 7.104194 0.235086 -0.200189 C 0.545798 16.947694 7.835727 0.649961 C 1.443019 17.850720 7.227277 -0.133518 C 2.795472 17.485065 7.031977 0.299471 C 3.230264 4.133688 6.689585 -0.200328 O 2.926551 9.142942 6.083468 -0.554630 O 1.299118 8.179310 4.985147 -0.587689 O 5.940142 9.215220 4.737749 -0.609426 O 5.214622 8.179161 1.999787 -0.554496 O 3.587186 7.709803 3.383477 -0.587568 O 1.364010 6.977595 2.610052 -0.609504 O 0.638483 5.124480 4.876286 -0.555631 O 5.875251 6.557470 4.590917 -0.586904 O 3.652072 6.253768 5.611740 -0.609403 O 3.937649 13.303641 6.876073 -0.554630 O 5.565082 14.267273 7.974394 -0.587689 O 0.924058 13.231363 8.221792 -0.609426 O 1.649578 14.267422 10.959754 -0.554496 O 3.277014 14.736780 9.576064 -0.587568 O 5.500190 15.468988 10.349489 -0.609504 O 6.225717 17.322103 8.083255 -0.555631 O 0.988949 15.889113 8.368624 -0.586904 O 3.212128 16.192815 7.347801 -0.609403 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 4.381967 7.972577 5.300452 0.991845 85.216163 0.15264175E+04 0.46325703E+05 16.130642 12.985889 0.209497 1.948480 0.998421 44.004909 118.684583 0.487143 0.414287 -1.129907 0.000792 -0.007414 0.027828 0.028809 -0.001814 0.057520 0.006729 0.013115 0.199755 -0.055471 -0.038728 0.094200 20.352839 24.045181 1.160072 -0.535038 24.849755 1.576052 12.163580 0.000004 2 Zn -0.194164 8.086232 3.404860 0.992080 85.270176 0.15275268E+04 0.46370533E+05 16.141842 12.994243 0.200121 1.945870 0.998443 44.007681 118.729283 0.486753 0.414519 -1.129682 0.000731 0.027763 -0.007377 0.028735 0.051057 -0.027035 -0.049180 -0.061130 -0.022707 -0.055747 -0.038480 0.094227 20.367990 24.065384 -1.045097 -0.737153 13.979905 4.710134 23.058683 0.000004 3 Zn 2.093901 6.387774 4.254229 0.992339 85.257395 0.15271200E+04 0.46355113E+05 16.140469 12.992634 0.204008 1.946938 0.998440 44.001392 118.708521 0.486776 0.414527 -1.129676 0.000930 -0.020093 -0.020266 0.028554 -0.048692 -0.030713 0.043124 -0.072892 -0.056364 -0.055785 -0.038688 0.094473 20.366600 24.063171 -0.114221 1.271184 16.710616 -6.286828 20.326013 0.000004 4 Zn 2.482233 14.474006 7.659089 0.991846 85.216155 0.15264173E+04 0.46325696E+05 16.130640 12.985887 0.209497 1.948480 0.998421 44.004909 118.684577 0.487143 0.414287 -1.129907 -0.000792 0.007414 -0.027828 0.028809 -0.001814 0.057520 0.006729 0.013115 0.199755 -0.055471 -0.038728 0.094200 20.352836 24.045177 1.160071 -0.535038 24.849752 1.576052 12.163578 0.000004 5 Zn 7.058364 14.360351 9.554681 0.992081 85.270175 0.15275268E+04 0.46370532E+05 16.141842 12.994243 0.200121 1.945870 0.998443 44.007681 118.729282 0.486753 0.414519 -1.129682 -0.000731 -0.027763 0.007377 0.028735 0.051057 -0.027035 -0.049180 -0.061130 -0.022707 -0.055747 -0.038480 0.094227 20.367990 24.065383 -1.045097 -0.737153 13.979904 4.710134 23.058683 0.000004 6 Zn 4.770299 16.058809 8.705312 0.992339 85.257386 0.15271198E+04 0.46355106E+05 16.140469 12.992634 0.204007 1.946938 0.998440 44.001388 118.708510 0.486776 0.414527 -1.129676 -0.000930 0.020093 0.020266 0.028554 -0.048692 -0.030713 0.043124 -0.072892 -0.056364 -0.055785 -0.038688 0.094473 20.366599 24.063170 -0.114221 1.271184 16.710615 -6.286827 20.326012 0.000004 7 H 2.278982 11.250227 7.188139 0.144555 1.327522 0.10048407E+02 0.10413256E+03 1.972231 1.833829 -1.444750 2.204558 0.992892 3.661556 10.433110 0.470939 1.255023 -0.714447 0.038128 -0.000154 0.014418 0.040764 -0.001451 0.009472 0.004038 0.016763 0.005068 -0.011860 -0.002732 0.014592 2.057232 2.721805 0.049493 0.210246 1.843541 0.219630 1.606350 -0.000012 8 H 6.855112 15.564386 12.582030 0.144905 1.335353 0.10122177E+02 0.10512982E+03 1.983411 1.843169 -1.472327 2.192979 0.992546 3.671216 10.485509 0.468561 1.258600 -0.713662 0.037806 0.012401 -0.006974 0.040394 0.009129 -0.003616 -0.006809 0.011902 -0.009055 -0.011914 -0.002907 0.014821 2.069568 2.741007 0.158923 -0.149448 1.482027 -0.007185 1.985670 -0.000012 9 H 4.567055 18.078553 6.148913 0.144297 1.336457 0.10130803E+02 0.10522097E+03 1.982604 1.842459 -1.474963 2.191309 0.992594 3.673275 10.484684 0.469315 1.256560 -0.714093 0.038296 -0.012133 -0.007376 0.040844 -0.007696 -0.006089 0.002772 0.004621 -0.029770 -0.011869 -0.002870 0.014739 2.068692 2.739724 -0.208816 -0.062844 1.865222 -0.214334 1.601129 -0.000012 10 H 4.585218 11.196356 5.771402 0.144555 1.327523 0.10048413E+02 0.10413264E+03 1.972232 1.833829 -1.444750 2.204558 0.992892 3.661557 10.433113 0.470939 1.255023 -0.714448 -0.038128 0.000154 -0.014418 0.040764 -0.001451 0.009472 0.004038 0.016763 0.005068 -0.011860 -0.002732 0.014592 2.057232 2.721806 0.049493 0.210246 1.843542 0.219630 1.606350 -0.000012 11 H 0.009088 6.882197 0.377511 0.144906 1.335352 0.10122171E+02 0.10512974E+03 1.983410 1.843168 -1.472326 2.192979 0.992546 3.671215 10.485506 0.468561 1.258600 -0.713662 -0.037806 -0.012401 0.006974 0.040394 0.009129 -0.003616 -0.006809 0.011902 -0.009055 -0.011914 -0.002907 0.014821 2.069567 2.741006 0.158923 -0.149448 1.482026 -0.007185 1.985669 -0.000012 12 H 2.297145 4.368030 6.810628 0.144297 1.336457 0.10130802E+02 0.10522097E+03 1.982604 1.842459 -1.474964 2.191309 0.992594 3.673275 10.484685 0.469315 1.256560 -0.714093 -0.038296 0.012133 0.007376 0.040844 -0.007696 -0.006089 0.002772 0.004621 -0.029770 -0.011869 -0.002870 0.014739 2.068692 2.739724 -0.208816 -0.062844 1.865223 -0.214334 1.601129 -0.000012 13 C 1.742271 9.170103 5.635456 0.650143 24.472058 0.22602732E+03 0.45642709E+04 7.801662 5.343877 0.039524 2.085597 0.999503 21.279087 58.858352 0.640195 0.473787 -1.018667 0.032750 -0.045466 -0.013996 0.057754 0.038579 -0.015512 -0.065123 -0.026616 0.172176 -0.076509 -0.026763 0.103272 10.164049 11.731416 -2.836100 -0.094294 11.893507 4.455184 6.867224 -0.000044 14 C 0.845051 10.148549 6.113275 -0.133347 47.601840 0.47366992E+03 0.11273671E+05 11.201913 7.139350 -0.004428 1.986596 0.999284 28.466936 79.919305 0.637740 0.403527 -1.082454 0.010430 0.036559 0.041357 0.056176 0.010228 0.020636 0.002568 -0.058990 0.052869 -0.046290 0.017415 0.028875 15.896900 15.989292 -3.799362 -0.108450 20.857020 8.860255 10.844388 0.000024 15 C 6.356799 10.134857 5.698958 0.299352 36.936934 0.36295525E+03 0.81554389E+04 9.810321 6.486063 -0.036308 2.000812 0.999408 25.340405 71.186878 0.627150 0.434651 -1.053009 -0.025927 -0.064412 -0.084201 0.109137 0.015803 0.012044 0.020092 -0.043474 0.013871 -0.030269 -0.009357 0.039626 13.436211 13.063311 -1.286908 1.027016 17.416578 7.569267 9.828744 -0.000009 16 C 1.345863 11.237882 6.924672 -0.201022 47.606711 0.51207676E+03 0.12552127E+05 11.410840 7.568096 -0.177792 1.896952 0.998900 31.416744 92.470956 0.595737 0.419440 -1.061408 0.001514 -0.051420 -0.004317 0.051623 0.022595 0.011039 -0.006270 0.014974 0.141483 -0.048781 -0.000331 0.049112 15.739622 13.366841 -2.352242 0.059257 22.613264 9.630251 11.238761 -0.000013 17 C 4.030341 7.777591 2.200271 0.649414 24.483843 0.22616385E+03 0.45676466E+04 7.802840 5.344777 0.039482 2.085393 0.999515 21.287832 58.883552 0.640279 0.473661 -1.018751 0.032574 0.009959 0.046673 0.057781 -0.032599 -0.026118 0.000648 -0.137690 -0.162505 -0.077219 -0.026301 0.103521 10.165338 11.734850 1.336732 2.502526 4.265987 -0.051229 14.495176 -0.000044 18 C 3.133122 7.702171 1.114002 -0.133408 47.602475 0.47367136E+03 0.11273316E+05 11.200750 7.138486 -0.004867 1.986585 0.999246 28.468405 79.912820 0.637918 0.403428 -1.082559 0.010833 0.017356 -0.051836 0.055727 0.012248 -0.018627 0.001008 -0.055009 0.065411 -0.046027 0.018303 0.027724 15.895107 15.991630 1.806313 3.337282 5.673647 -0.095544 26.020043 0.000026 19 C 1.780669 7.350209 1.333018 0.298700 36.988529 0.36349612E+03 0.81705888E+04 9.818607 6.490431 -0.038168 2.000039 0.999387 25.361654 71.258381 0.627009 0.434589 -1.053052 -0.025904 -0.041122 0.099081 0.110359 0.002391 -0.020008 -0.003934 -0.015733 0.098924 -0.030702 -0.008979 0.039681 13.448753 13.080573 1.535052 0.605162 5.174138 -0.498445 22.091546 -0.000010 20 C 5.921992 15.342389 12.724455 -0.200189 47.508914 0.51086867E+03 0.12514538E+05 11.389904 7.554441 -0.170555 1.899332 0.998913 31.392849 92.357114 0.596862 0.418916 -1.061789 -0.000058 0.021970 0.046850 0.051745 -0.001724 -0.025535 -0.029798 -0.048700 -0.051167 -0.048748 0.000463 0.048285 15.707556 13.356520 1.227863 1.999859 5.732309 0.109648 28.033839 -0.000015 21 C 6.318402 5.498889 5.123814 0.649961 24.435181 0.22567487E+03 0.45550629E+04 7.791662 5.338193 0.042533 2.086865 0.999539 21.262490 58.785743 0.640853 0.473518 -1.018882 0.034019 0.034474 -0.032251 0.058189 -0.006124 0.040902 0.064446 -0.024050 0.176795 -0.076673 -0.026502 0.103175 10.149462 11.716466 1.495330 -2.404281 11.962862 -4.395677 6.769059 -0.000044 22 C 5.421181 4.595863 5.732264 -0.133518 47.687325 0.47452578E+03 0.11300115E+05 11.218627 7.148429 -0.012133 1.983850 0.999254 28.491546 80.032447 0.636928 0.403825 -1.082161 0.011268 -0.053314 0.010364 0.055469 -0.022132 -0.001220 -0.002907 -0.059455 0.053500 -0.046045 0.017377 0.028668 15.922830 16.019229 1.992292 -3.239666 21.053612 -8.779590 10.695651 0.000026 23 C 4.068728 4.961518 5.927564 0.299471 36.951983 0.36311324E+03 0.81597011E+04 9.811890 6.486709 -0.033996 2.001328 0.999416 25.347013 71.203547 0.627243 0.434548 -1.053094 -0.025765 0.105187 -0.013196 0.109098 -0.018653 0.008011 -0.016563 -0.049689 -0.004396 -0.030569 -0.009302 0.039871 13.438576 13.071230 -0.243593 -1.630637 18.279169 -7.069903 8.965331 -0.000010 24 C 3.633936 18.312895 6.269956 -0.200328 47.501745 0.51078649E+03 0.12512004E+05 11.388885 7.554029 -0.169688 1.899592 0.998947 31.392324 92.353238 0.596856 0.418937 -1.061777 0.001290 0.029275 -0.042327 0.051481 -0.021516 0.014429 0.036870 -0.037722 -0.016361 -0.049290 0.000428 0.048861 15.705487 13.356422 1.118425 -2.063589 22.358878 -9.709589 11.401159 -0.000015 25 C 5.121929 13.276480 7.324085 0.650143 24.472056 0.22602730E+03 0.45642704E+04 7.801662 5.343877 0.039525 2.085598 0.999503 21.279086 58.858348 0.640195 0.473787 -1.018667 -0.032750 0.045466 0.013996 0.057754 0.038579 -0.015512 -0.065123 -0.026616 0.172176 -0.076509 -0.026763 0.103272 10.164048 11.731415 -2.836099 -0.094294 11.893506 4.455184 6.867224 -0.000044 26 C 6.019149 12.298034 6.846266 -0.133347 47.601842 0.47366993E+03 0.11273672E+05 11.201913 7.139351 -0.004428 1.986596 0.999284 28.466936 79.919307 0.637740 0.403527 -1.082454 -0.010430 -0.036559 -0.041357 0.056176 0.010228 0.020636 0.002568 -0.058990 0.052869 -0.046290 0.017415 0.028875 15.896901 15.989293 -3.799362 -0.108450 20.857021 8.860255 10.844389 0.000025 27 C 0.507401 12.311726 7.260583 0.299352 36.936934 0.36295525E+03 0.81554389E+04 9.810321 6.486063 -0.036308 2.000812 0.999408 25.340405 71.186878 0.627150 0.434651 -1.053009 0.025927 0.064412 0.084201 0.109137 0.015803 0.012044 0.020092 -0.043474 0.013871 -0.030269 -0.009357 0.039626 13.436211 13.063310 -1.286908 1.027016 17.416578 7.569267 9.828744 -0.000009 28 C 5.518337 11.208701 6.034869 -0.201022 47.606713 0.51207677E+03 0.12552127E+05 11.410841 7.568096 -0.177792 1.896952 0.998900 31.416745 92.470961 0.595737 0.419440 -1.061408 -0.001514 0.051420 0.004317 0.051623 0.022595 0.011039 -0.006270 0.014974 0.141482 -0.048781 -0.000331 0.049112 15.739622 13.366842 -2.352242 0.059257 22.613264 9.630251 11.238761 -0.000014 29 C 2.833859 14.668992 10.759270 0.649414 24.483843 0.22616384E+03 0.45676465E+04 7.802840 5.344778 0.039482 2.085393 0.999515 21.287832 58.883554 0.640279 0.473661 -1.018751 -0.032574 -0.009959 -0.046673 0.057781 -0.032599 -0.026118 0.000648 -0.137690 -0.162505 -0.077219 -0.026301 0.103521 10.165338 11.734851 1.336732 2.502526 4.265987 -0.051229 14.495176 -0.000044 30 C 3.731078 14.744412 11.845539 -0.133408 47.602479 0.47367141E+03 0.11273317E+05 11.200750 7.138486 -0.004867 1.986585 0.999246 28.468407 79.912825 0.637918 0.403428 -1.082559 -0.010833 -0.017356 0.051836 0.055727 0.012248 -0.018627 0.001008 -0.055009 0.065411 -0.046027 0.018303 0.027724 15.895107 15.991631 1.806314 3.337283 5.673647 -0.095544 26.020043 0.000024 31 C 5.083531 15.096374 11.626523 0.298700 36.988530 0.36349612E+03 0.81705889E+04 9.818608 6.490432 -0.038168 2.000039 0.999387 25.361654 71.258383 0.627009 0.434589 -1.053052 0.025904 0.041122 -0.099081 0.110359 0.002391 -0.020008 -0.003934 -0.015733 0.098924 -0.030702 -0.008979 0.039681 13.448753 13.080574 1.535052 0.605162 5.174139 -0.498445 22.091547 -0.000008 32 C 0.942208 7.104194 0.235086 -0.200189 47.508912 0.51086864E+03 0.12514537E+05 11.389904 7.554441 -0.170555 1.899332 0.998913 31.392847 92.357107 0.596862 0.418916 -1.061789 0.000058 -0.021970 -0.046850 0.051745 -0.001724 -0.025535 -0.029798 -0.048700 -0.051167 -0.048748 0.000463 0.048285 15.707556 13.356519 1.227862 1.999859 5.732309 0.109648 28.033840 -0.000011 33 C 0.545798 16.947694 7.835727 0.649961 24.435182 0.22567487E+03 0.45550629E+04 7.791662 5.338193 0.042533 2.086865 0.999539 21.262490 58.785742 0.640853 0.473518 -1.018882 -0.034019 -0.034474 0.032251 0.058189 -0.006124 0.040902 0.064446 -0.024050 0.176795 -0.076673 -0.026502 0.103175 10.149462 11.716465 1.495330 -2.404280 11.962862 -4.395677 6.769059 -0.000044 34 C 1.443019 17.850720 7.227277 -0.133518 47.687326 0.47452578E+03 0.11300115E+05 11.218627 7.148429 -0.012133 1.983850 0.999254 28.491546 80.032448 0.636928 0.403825 -1.082161 -0.011268 0.053314 -0.010364 0.055469 -0.022132 -0.001220 -0.002907 -0.059455 0.053500 -0.046045 0.017377 0.028668 15.922831 16.019229 1.992292 -3.239665 21.053613 -8.779590 10.695651 0.000024 35 C 2.795472 17.485065 7.031977 0.299471 36.951983 0.36311324E+03 0.81597011E+04 9.811889 6.486709 -0.033996 2.001328 0.999416 25.347013 71.203545 0.627243 0.434548 -1.053094 0.025765 -0.105187 0.013196 0.109098 -0.018653 0.008011 -0.016563 -0.049689 -0.004396 -0.030569 -0.009302 0.039870 13.438576 13.071229 -0.243594 -1.630637 18.279168 -7.069903 8.965330 -0.000008 36 C 3.230264 4.133688 6.689585 -0.200328 47.501750 0.51078656E+03 0.12512006E+05 11.388886 7.554029 -0.169688 1.899592 0.998947 31.392326 92.353247 0.596856 0.418937 -1.061777 -0.001290 -0.029275 0.042327 0.051481 -0.021516 0.014429 0.036870 -0.037722 -0.016361 -0.049290 0.000428 0.048861 15.705488 13.356423 1.118425 -2.063589 22.358881 -9.709590 11.401161 -0.000011 37 O 2.926551 9.142942 6.083468 -0.554630 33.533204 0.44863472E+03 0.10285083E+05 8.186458 6.446480 0.521791 2.232692 0.996955 26.644232 67.900738 0.769144 0.347363 -1.150961 -0.042159 -0.010327 0.005615 0.043767 0.002114 -0.002259 -0.042108 0.077588 -0.009057 -0.065614 0.024710 0.040904 9.832562 15.810851 -2.577930 0.641924 7.995864 1.496156 5.690970 0.000017 38 O 1.299118 8.179310 4.985147 -0.587689 44.976807 0.62181667E+03 0.15525093E+05 10.136789 7.753082 -0.155240 1.987286 0.997406 28.547617 76.849921 0.676732 0.362508 -1.134521 0.001149 0.024040 0.045516 0.051487 0.036145 -0.018591 -0.014591 -0.056392 0.113027 -0.065758 0.010934 0.054823 12.841699 11.127671 0.653844 1.589837 16.225916 7.072705 11.171511 0.000014 39 O 5.940142 9.215220 4.737749 -0.609426 49.089623 0.62445319E+03 0.15545315E+05 10.597139 7.586734 0.040471 2.033380 0.998455 28.939473 76.784210 0.711812 0.345654 -1.152692 0.061230 0.080490 0.055771 0.115491 0.041186 0.012032 0.045950 -0.057835 0.044993 -0.059871 -0.017698 0.077569 14.463979 10.823594 3.494058 1.806915 19.393228 9.408383 13.175115 0.000018 40 O 5.214622 8.179161 1.999787 -0.554496 33.544702 0.44879072E+03 0.10289615E+05 8.188293 6.447597 0.520696 2.232216 0.996938 26.648217 67.915357 0.769073 0.347363 -1.150955 -0.042244 0.009931 0.006127 0.043826 -0.002821 -0.000479 0.005990 0.015359 -0.196104 -0.065764 0.024877 0.040887 9.835452 15.816085 1.845106 1.911216 4.972277 0.250159 8.717993 0.000018 41 O 3.587186 7.709803 3.383477 -0.587568 45.001150 0.62218402E+03 0.15536979E+05 10.141356 7.756183 -0.158264 1.986148 0.997401 28.554365 76.881614 0.676472 0.362584 -1.134431 0.001669 0.028128 -0.043630 0.051938 -0.034101 -0.021932 -0.005209 -0.091709 0.010343 -0.066121 0.010621 0.055500 12.847708 11.135177 1.050758 -1.362508 6.312512 -1.348335 21.095435 0.000014 42 O 1.364010 6.977595 2.610052 -0.609504 49.094780 0.62453730E+03 0.15548338E+05 10.598381 7.588041 0.037819 2.032596 0.998359 28.939232 76.792412 0.711620 0.345726 -1.152602 0.061372 0.008267 -0.097207 0.115256 -0.010000 -0.041579 -0.019853 -0.013175 0.178949 -0.059581 -0.017880 0.077461 14.464732 10.825833 -0.182504 -3.929406 6.582495 -2.011522 25.985870 0.000017 43 O 0.638483 5.124480 4.876286 -0.555631 33.595532 0.44957936E+03 0.10312537E+05 8.197841 6.454311 0.519980 2.231828 0.997019 26.664137 67.978676 0.768462 0.347476 -1.150826 -0.041328 -0.000181 -0.011995 0.043034 0.001274 0.003362 0.036206 0.087493 0.024542 -0.065604 0.025069 0.040535 9.848145 15.836829 0.736266 -2.558338 7.574872 -1.750678 6.132735 0.000018 44 O 5.875251 6.557470 4.590917 -0.586904 44.978129 0.62183322E+03 0.15525615E+05 10.137397 7.753516 -0.156793 1.986604 0.997405 28.546685 76.847781 0.676669 0.362539 -1.134497 0.001601 -0.052239 -0.001915 0.052299 -0.002278 0.040569 0.019445 -0.065847 0.087111 -0.066124 0.011471 0.054653 12.842594 11.130016 -1.704558 -0.228301 18.560473 -5.724992 8.837292 0.000014 45 O 3.652072 6.253768 5.611740 -0.609403 49.085901 0.62445181E+03 0.15545250E+05 10.596196 7.586729 0.038625 2.032790 0.998396 28.939873 76.784842 0.711813 0.345654 -1.152693 0.061324 -0.088387 0.041912 0.115453 -0.030891 0.029603 -0.025514 -0.092568 -0.059641 -0.059754 -0.017476 0.077230 14.461494 10.823687 -3.311681 2.122624 22.871605 -7.394301 9.689191 0.000017 46 O 3.937649 13.303641 6.876073 -0.554630 33.533208 0.44863478E+03 0.10285085E+05 8.186459 6.446481 0.521791 2.232692 0.996955 26.644233 67.900743 0.769144 0.347363 -1.150961 0.042159 0.010327 -0.005615 0.043767 0.002114 -0.002259 -0.042108 0.077588 -0.009057 -0.065614 0.024710 0.040904 9.832563 15.810853 -2.577931 0.641924 7.995865 1.496156 5.690970 0.000018 47 O 5.565082 14.267273 7.974394 -0.587689 44.976802 0.62181659E+03 0.15525090E+05 10.136788 7.753081 -0.155240 1.987286 0.997406 28.547615 76.849915 0.676732 0.362508 -1.134521 -0.001149 -0.024040 -0.045516 0.051487 0.036145 -0.018591 -0.014591 -0.056392 0.113027 -0.065758 0.010934 0.054823 12.841698 11.127670 0.653844 1.589837 16.225915 7.072704 11.171510 0.000014 48 O 0.924058 13.231363 8.221792 -0.609426 49.089627 0.62445324E+03 0.15545317E+05 10.597139 7.586735 0.040471 2.033380 0.998455 28.939474 76.784214 0.711812 0.345654 -1.152692 -0.061230 -0.080490 -0.055771 0.115491 0.041186 0.012032 0.045950 -0.057835 0.044993 -0.059871 -0.017698 0.077569 14.463980 10.823595 3.494058 1.806916 19.393229 9.408384 13.175116 0.000017 49 O 1.649578 14.267422 10.959754 -0.554496 33.544708 0.44879080E+03 0.10289617E+05 8.188294 6.447597 0.520696 2.232216 0.996938 26.648219 67.915364 0.769073 0.347363 -1.150955 0.042244 -0.009931 -0.006127 0.043826 -0.002821 -0.000479 0.005990 0.015359 -0.196104 -0.065764 0.024877 0.040887 9.835453 15.816088 1.845106 1.911216 4.972277 0.250159 8.717994 0.000017 50 O 3.277014 14.736780 9.576064 -0.587568 45.001150 0.62218402E+03 0.15536980E+05 10.141356 7.756183 -0.158264 1.986148 0.997401 28.554365 76.881614 0.676472 0.362584 -1.134431 -0.001669 -0.028128 0.043630 0.051938 -0.034101 -0.021932 -0.005209 -0.091709 0.010343 -0.066121 0.010621 0.055501 12.847708 11.135177 1.050758 -1.362508 6.312512 -1.348335 21.095435 0.000013 51 O 5.500190 15.468988 10.349489 -0.609504 49.094778 0.62453728E+03 0.15548338E+05 10.598381 7.588040 0.037819 2.032596 0.998359 28.939232 76.792410 0.711620 0.345726 -1.152602 -0.061372 -0.008267 0.097207 0.115256 -0.010000 -0.041579 -0.019853 -0.013175 0.178949 -0.059581 -0.017880 0.077461 14.464731 10.825832 -0.182504 -3.929406 6.582494 -2.011522 25.985868 0.000018 52 O 6.225717 17.322103 8.083255 -0.555631 33.595528 0.44957930E+03 0.10312535E+05 8.197841 6.454311 0.519980 2.231828 0.997019 26.664135 67.978670 0.768462 0.347476 -1.150826 0.041328 0.000181 0.011995 0.043034 0.001274 0.003362 0.036206 0.087493 0.024542 -0.065604 0.025069 0.040535 9.848145 15.836827 0.736266 -2.558337 7.574872 -1.750678 6.132734 0.000017 53 O 0.988949 15.889113 8.368624 -0.586904 44.978128 0.62183321E+03 0.15525615E+05 10.137397 7.753516 -0.156793 1.986604 0.997405 28.546685 76.847780 0.676669 0.362539 -1.134497 -0.001601 0.052239 0.001915 0.052299 -0.002278 0.040569 0.019445 -0.065847 0.087110 -0.066124 0.011471 0.054653 12.842594 11.130015 -1.704558 -0.228301 18.560473 -5.724992 8.837292 0.000014 54 O 3.212128 16.192815 7.347801 -0.609403 49.085898 0.62445177E+03 0.15545249E+05 10.596195 7.586729 0.038626 2.032790 0.998396 28.939873 76.784839 0.711813 0.345654 -1.152694 -0.061324 0.088387 -0.041912 0.115453 -0.030891 0.029603 -0.025514 -0.092568 -0.059641 -0.059754 -0.017476 0.077230 14.461493 10.823686 -3.311680 2.122624 22.871603 -7.394300 9.689190 0.000018 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -0.000001 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= 185802 The rms potential error without charges in kcal/mol is= 2.12837 The rms potential error with partial charges in kcal/mol is= 0.41214 The RRMSE value at monopole order= 0.19364 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.41003 The RRMSE value at monopole order with cloud penetration is= 0.19265 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.30633 The RRMSE value at dipole order= 0.14393 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.28877 The RRMSE value at dipole order with cloud penetration= 0.13568 ****************************************************** 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.