54 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 6.669400 0.000000 0.000000 }, { -2.223135 15.160669 0.000000 }, { 2.223135 7.580336 13.129523 }] Zn 2.300498 8.821084 4.083282 0.998691 Zn 4.523632 6.706019 3.448601 0.999216 Zn 6.746765 7.213902 5.597641 0.998660 Zn 4.368902 13.919921 9.046241 0.998691 Zn 2.145768 16.034986 9.680922 0.999216 Zn -0.077365 15.527103 7.531882 0.998660 H 4.375126 11.893546 6.160372 0.138526 H 2.151994 14.548937 12.878749 0.138480 H -0.071141 19.039527 7.219925 0.138129 H 2.294274 10.847459 6.969151 0.138526 H 4.517406 8.192068 0.250774 0.138480 H 6.740541 3.701478 5.909598 0.138129 C 4.925352 9.575328 5.071147 0.641291 C 5.861069 10.449947 5.860231 -0.157972 C 5.360197 11.681827 6.311493 -0.193059 C 0.548225 10.130663 6.140678 0.290656 C 0.479085 7.184414 2.301474 0.640150 C 1.414801 7.430471 1.149490 -0.155380 C 3.137064 14.785671 12.986542 -0.194078 C 2.771357 7.832987 1.285774 0.289413 C 2.702219 5.981264 5.756902 0.640862 C 3.637936 4.860587 6.119802 -0.158795 C 0.913929 19.014512 6.961011 -0.192027 C 4.994492 4.777355 5.703071 0.290177 C 1.744048 13.165677 8.058376 0.641291 C 0.808331 12.291058 7.269292 -0.157972 C 1.309203 11.059178 6.818030 -0.193056 C 6.121175 12.610342 6.988845 0.290658 C 6.190315 15.556591 10.828049 0.640150 C 5.254599 15.310534 11.980033 -0.155380 C 3.532336 7.955334 0.142981 -0.194078 C 3.898043 14.908018 11.843749 0.289413 C 3.967181 16.759741 7.372621 0.640862 C 3.031464 17.880418 7.009721 -0.158796 C 5.755471 3.726493 6.168512 -0.192023 C 1.674908 17.963650 7.426452 0.290181 O 3.778215 10.016730 4.810001 -0.532554 O 5.318180 8.444645 4.678574 -0.586320 O 1.140468 8.947448 5.779222 -0.599400 O 6.001348 6.737553 2.049781 -0.531696 O 0.871913 7.409777 3.476960 -0.586673 O 3.363600 8.111565 2.491196 -0.599120 O 1.555082 5.986721 6.269741 -0.531564 O 3.095046 6.886583 4.973988 -0.586719 O 5.586734 5.681992 4.859105 -0.598900 O 2.891185 12.724275 8.319522 -0.532554 O 1.351220 14.296360 8.450949 -0.586320 O 5.528932 13.793557 7.350301 -0.599400 O 0.668052 16.003452 11.079742 -0.531696 O 5.797487 15.331228 9.652563 -0.586673 O 3.305800 14.629440 10.638327 -0.599120 O 5.114318 16.754284 6.859782 -0.531564 O 3.574354 15.854422 8.155535 -0.586719 O 1.082666 17.059013 8.270418 -0.598900 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 2.300498 8.821084 4.083282 0.998691 79.608448 0.14870528E+04 0.44807519E+05 15.488391 12.859076 0.292950 1.982159 0.997788 43.425769 116.450073 0.487480 0.416989 -1.128819 -0.008596 0.028595 0.005644 0.030388 -0.068451 0.044371 -0.074765 -0.086924 -0.081814 -0.073514 -0.066382 0.139896 19.179784 21.470821 1.053931 -0.899318 15.624970 6.693495 20.443560 0.000006 2 Zn 4.523632 6.706019 3.448601 0.999216 79.502911 0.14847423E+04 0.44719026E+05 15.473540 12.847930 0.293565 1.982616 0.997822 43.400794 116.345925 0.487774 0.416914 -1.128907 -0.009003 -0.009326 -0.027026 0.029974 0.072003 0.037156 0.073958 -0.088605 -0.084954 -0.073067 -0.066397 0.139464 19.159797 21.448884 -1.304954 -0.462883 13.428696 -5.426755 22.601812 0.000006 3 Zn 6.746765 7.213902 5.597641 0.998660 79.557221 0.14859647E+04 0.44765132E+05 15.479783 12.852669 0.294232 1.982637 0.997783 43.418141 116.405183 0.487714 0.416878 -1.128929 -0.008591 -0.018401 0.021815 0.029805 -0.004302 -0.081319 0.000881 0.041766 0.305340 -0.074109 -0.066476 0.140584 19.168122 21.457701 0.253947 1.360883 25.019862 -1.258857 11.026802 0.000006 4 Zn 4.368902 13.919921 9.046241 0.998691 79.608450 0.14870528E+04 0.44807521E+05 15.488391 12.859076 0.292950 1.982159 0.997788 43.425770 116.450076 0.487480 0.416989 -1.128819 0.008596 -0.028595 -0.005644 0.030388 -0.068451 0.044371 -0.074765 -0.086925 -0.081814 -0.073514 -0.066382 0.139896 19.179784 21.470820 1.053931 -0.899318 15.624971 6.693495 20.443560 0.000006 5 Zn 2.145768 16.034986 9.680922 0.999216 79.502915 0.14847424E+04 0.44719029E+05 15.473541 12.847931 0.293565 1.982616 0.997822 43.400794 116.345928 0.487774 0.416914 -1.128907 0.009003 0.009326 0.027026 0.029974 0.072003 0.037156 0.073958 -0.088605 -0.084954 -0.073067 -0.066397 0.139465 19.159799 21.448886 -1.304955 -0.462883 13.428697 -5.426756 22.601813 0.000006 6 Zn -0.077365 15.527103 7.531882 0.998660 79.557211 0.14859644E+04 0.44765124E+05 15.479782 12.852668 0.294232 1.982637 0.997783 43.418137 116.405171 0.487714 0.416878 -1.128929 0.008591 0.018401 -0.021815 0.029805 -0.004302 -0.081319 0.000881 0.041766 0.305340 -0.074109 -0.066476 0.140584 19.168121 21.457699 0.253947 1.360882 25.019861 -1.258856 11.026801 0.000006 7 H 4.375126 11.893546 6.160372 0.138526 1.504832 0.11764889E+02 0.12658570E+03 2.129537 1.970228 -1.539009 2.147061 0.991580 3.853515 11.119778 0.460079 1.237304 -0.718339 -0.039548 0.012865 -0.005189 0.041911 -0.009497 0.004887 -0.002244 0.006629 -0.040109 -0.014358 -0.003287 0.017645 2.230876 3.019775 -0.152755 0.109323 1.969732 0.239030 1.703120 -0.000015 8 H 2.151994 14.548937 12.878749 0.138480 1.505944 0.11775054E+02 0.12670862E+03 2.129327 1.970081 -1.530318 2.150123 0.991667 3.855390 11.121823 0.460496 1.236052 -0.718599 -0.039494 -0.011115 -0.008459 0.041891 0.008851 0.005834 0.008458 0.017517 -0.008383 -0.014473 -0.003223 0.017695 2.230621 3.019269 0.170982 0.077572 1.562665 -0.004073 2.109930 -0.000015 9 H -0.071141 19.039527 7.219925 0.138129 1.505809 0.11772368E+02 0.12665913E+03 2.128202 1.969088 -1.526867 2.151400 0.991704 3.855092 11.116227 0.460931 1.235088 -0.718815 -0.039663 -0.001816 0.013818 0.042040 0.000540 -0.010691 -0.006124 0.021394 0.003066 -0.014429 -0.003328 0.017757 2.229383 3.017554 -0.018275 -0.186801 1.975483 -0.234684 1.695113 -0.000015 10 H 2.294274 10.847459 6.969151 0.138526 1.504834 0.11764906E+02 0.12658593E+03 2.129539 1.970229 -1.539009 2.147061 0.991580 3.853517 11.119785 0.460079 1.237304 -0.718339 0.039548 -0.012865 0.005189 0.041911 -0.009497 0.004887 -0.002244 0.006629 -0.040109 -0.014359 -0.003287 0.017645 2.230878 3.019779 -0.152756 0.109323 1.969733 0.239030 1.703121 -0.000015 11 H 4.517406 8.192068 0.250774 0.138480 1.505943 0.11775052E+02 0.12670859E+03 2.129327 1.970081 -1.530318 2.150123 0.991667 3.855390 11.121822 0.460497 1.236051 -0.718599 0.039494 0.011115 0.008459 0.041891 0.008851 0.005834 0.008458 0.017517 -0.008383 -0.014473 -0.003223 0.017695 2.230621 3.019268 0.170982 0.077572 1.562665 -0.004073 2.109930 -0.000015 12 H 6.740541 3.701478 5.909598 0.138129 1.505813 0.11772397E+02 0.12665951E+03 2.128205 1.969090 -1.526868 2.151399 0.991704 3.855095 11.116237 0.460931 1.235087 -0.718815 0.039663 0.001816 -0.013818 0.042040 0.000540 -0.010691 -0.006124 0.021395 0.003066 -0.014429 -0.003328 0.017757 2.229386 3.017559 -0.018275 -0.186802 1.975485 -0.234684 1.695115 -0.000015 13 C 4.925352 9.575328 5.071147 0.641291 24.873885 0.23968954E+03 0.49104366E+04 7.899300 5.516480 0.037684 2.081131 0.999565 21.685760 60.366482 0.627955 0.476109 -1.017684 -0.039278 -0.029811 -0.046973 0.068103 0.011557 -0.062727 -0.046226 -0.017820 0.186001 -0.072189 -0.036426 0.108614 10.182808 11.345773 0.883272 2.537273 12.277715 4.224488 6.924938 -0.000055 14 C 5.861069 10.449947 5.860231 -0.157972 49.613009 0.51585456E+03 0.12537305E+05 11.496551 7.442383 0.026302 1.980994 0.999197 29.496533 83.570364 0.625895 0.402650 -1.083481 -0.013938 0.045705 0.014728 0.050001 -0.005113 -0.011719 0.005912 -0.044550 0.027478 -0.030553 0.007698 0.022855 16.149151 16.716830 1.610106 3.535057 20.816663 8.597639 10.913960 0.000037 15 C 5.360197 11.681827 6.311493 -0.193059 47.272997 0.49933673E+03 0.12177851E+05 11.337217 7.457737 -0.190846 1.894256 0.999027 31.298566 92.256761 0.601280 0.417688 -1.061223 0.005120 -0.035401 -0.022520 0.042268 -0.028471 -0.015517 -0.034069 -0.009718 0.031156 -0.053104 0.012357 0.040747 15.649184 13.338657 0.918451 1.939779 22.605145 9.517205 11.003749 -0.000026 16 C 0.548225 10.130663 6.140678 0.290656 36.726535 0.35706270E+03 0.80041351E+04 9.771236 6.433795 -0.064565 1.988539 0.999342 25.543184 72.078936 0.628514 0.434732 -1.051137 0.045987 -0.088250 -0.015321 0.100686 -0.033137 -0.009724 -0.000456 -0.040753 -0.025655 -0.037287 -0.006259 0.043547 13.375034 12.963153 -1.049092 1.149942 18.369721 6.975049 8.792227 0.000004 17 C 0.479085 7.184414 2.301474 0.640150 24.889822 0.23987246E+03 0.49150085E+04 7.901490 5.517783 0.038951 2.081572 0.999617 21.695220 60.393355 0.628032 0.475971 -1.017781 -0.039239 -0.025527 0.049920 0.068435 -0.060476 0.021176 -0.012774 -0.121788 -0.124930 -0.072542 -0.036742 0.109284 10.185953 11.348548 1.756229 -2.034327 4.605796 0.205708 14.603516 -0.000055 18 C 1.414801 7.430471 1.149490 -0.155380 49.523143 0.51474120E+03 0.12504311E+05 11.487870 7.437596 0.023478 1.980511 0.999259 29.457398 83.457573 0.625645 0.403002 -1.083173 -0.013494 -0.009388 -0.046625 0.049438 -0.006305 0.011134 0.001087 -0.033322 0.062485 -0.030643 0.007348 0.023295 16.135879 16.702304 2.254402 -3.159402 5.939868 -0.010584 25.765464 0.000036 19 C 3.137064 14.785671 12.986542 -0.194078 47.298456 0.49963443E+03 0.12187074E+05 11.341829 7.460582 -0.192644 1.893683 0.999042 31.309119 92.298925 0.601083 0.417758 -1.061166 0.005090 -0.001870 0.041648 0.042000 0.000470 0.033422 0.012767 -0.046732 -0.081912 -0.054138 0.013391 0.040748 15.655847 13.343088 1.220922 -1.766122 5.664027 0.265460 27.960425 -0.000025 20 C 2.771357 7.832987 1.285774 0.289413 36.768371 0.35756130E+03 0.80175783E+04 9.774812 6.435902 -0.060711 1.989408 0.999371 25.562864 72.129075 0.628802 0.434410 -1.051401 0.047612 0.030779 0.083440 0.100878 0.008274 0.033280 0.014609 -0.016755 0.050541 -0.037279 -0.006464 0.043743 13.380161 12.967299 1.520938 0.333226 5.147652 0.660263 22.025531 0.000004 21 C 2.702219 5.981264 5.756902 0.640862 24.883404 0.23979323E+03 0.49131925E+04 7.901643 5.517913 0.039992 2.081679 0.999586 21.691895 60.391478 0.627820 0.476150 -1.017641 -0.037912 0.055033 -0.003501 0.066919 0.048308 0.041655 0.059664 -0.039134 0.119145 -0.072002 -0.036843 0.108845 10.186068 11.349251 -2.640519 -0.503499 11.925843 -4.431639 7.283111 -0.000055 22 C 3.637936 4.860587 6.119802 -0.158795 49.604173 0.51578854E+03 0.12534717E+05 11.492994 7.440375 0.027830 1.981549 0.999168 29.496463 83.554209 0.626201 0.402485 -1.083643 -0.013783 -0.035429 0.032110 0.049762 0.012714 0.000955 -0.006245 -0.042954 0.031292 -0.030338 0.007813 0.022525 16.143877 16.709921 -3.866303 -0.372051 20.829752 -8.584262 10.891956 0.000038 23 C 0.913929 19.014512 6.961011 -0.192027 47.230156 0.49878320E+03 0.12161183E+05 11.332910 7.455400 -0.195322 1.893230 0.999069 31.278303 92.190079 0.601147 0.417889 -1.061077 0.005224 0.037552 -0.019922 0.042829 0.028469 -0.017226 0.021159 0.012243 0.095318 -0.053714 0.013233 0.040481 15.642858 13.332045 -2.138406 -0.174069 22.137952 -9.778395 11.458578 -0.000027 24 C 4.994492 4.777355 5.703071 0.290177 36.752665 0.35737339E+03 0.80126500E+04 9.774282 6.435677 -0.063916 1.988584 0.999384 25.555216 72.114223 0.628571 0.434608 -1.051237 0.045842 0.056992 -0.068632 0.100300 0.024585 -0.023470 -0.014333 -0.016550 0.051041 -0.037145 -0.006155 0.043300 13.379482 12.966550 -0.471763 -1.483667 17.233787 -7.637888 9.938110 0.000002 25 C 1.744048 13.165677 8.058376 0.641291 24.873885 0.23968955E+03 0.49104370E+04 7.899300 5.516480 0.037684 2.081131 0.999565 21.685761 60.366485 0.627955 0.476109 -1.017684 0.039278 0.029811 0.046973 0.068103 0.011557 -0.062727 -0.046226 -0.017820 0.186001 -0.072189 -0.036426 0.108614 10.182808 11.345772 0.883272 2.537273 12.277714 4.224487 6.924937 -0.000055 26 C 0.808331 12.291058 7.269292 -0.157972 49.613042 0.51585496E+03 0.12537317E+05 11.496556 7.442385 0.026301 1.980993 0.999197 29.496544 83.570403 0.625894 0.402650 -1.083481 0.013938 -0.045705 -0.014728 0.050001 -0.005113 -0.011719 0.005912 -0.044550 0.027478 -0.030553 0.007698 0.022855 16.149158 16.716837 1.610108 3.535059 20.816672 8.597643 10.913965 0.000038 27 C 1.309203 11.059178 6.818030 -0.193056 47.272909 0.49933574E+03 0.12177820E+05 11.337200 7.457727 -0.190844 1.894257 0.999027 31.298537 92.256634 0.601281 0.417688 -1.061223 -0.005121 0.035401 0.022520 0.042268 -0.028471 -0.015517 -0.034069 -0.009718 0.031155 -0.053104 0.012357 0.040747 15.649157 13.338640 0.918449 1.939776 22.605102 9.517185 11.003730 -0.000027 28 C 6.121175 12.610342 6.988845 0.290658 36.726499 0.35706231E+03 0.80041242E+04 9.771230 6.433791 -0.064564 1.988540 0.999342 25.543169 72.078882 0.628514 0.434732 -1.051137 -0.045987 0.088250 0.015321 0.100686 -0.033137 -0.009724 -0.000455 -0.040753 -0.025655 -0.037287 -0.006259 0.043547 13.375024 12.963144 -1.049091 1.149942 18.369708 6.975044 8.792222 0.000003 29 C 6.190315 15.556591 10.828049 0.640150 24.889824 0.23987248E+03 0.49150090E+04 7.901490 5.517783 0.038951 2.081572 0.999617 21.695221 60.393360 0.628032 0.475971 -1.017781 0.039239 0.025527 -0.049920 0.068435 -0.060476 0.021176 -0.012774 -0.121788 -0.124930 -0.072542 -0.036742 0.109284 10.185954 11.348549 1.756229 -2.034327 4.605796 0.205708 14.603518 -0.000055 30 C 5.254599 15.310534 11.980033 -0.155380 49.523148 0.51474126E+03 0.12504313E+05 11.487871 7.437596 0.023478 1.980511 0.999259 29.457400 83.457581 0.625645 0.403002 -1.083173 0.013494 0.009388 0.046625 0.049438 -0.006305 0.011134 0.001087 -0.033322 0.062485 -0.030643 0.007348 0.023295 16.135880 16.702305 2.254403 -3.159402 5.939868 -0.010584 25.765466 0.000038 31 C 3.532336 7.955334 0.142981 -0.194078 47.298456 0.49963443E+03 0.12187074E+05 11.341830 7.460582 -0.192644 1.893683 0.999042 31.309119 92.298925 0.601083 0.417758 -1.061166 -0.005090 0.001870 -0.041648 0.041999 0.000470 0.033422 0.012767 -0.046732 -0.081912 -0.054138 0.013391 0.040748 15.655847 13.343088 1.220922 -1.766122 5.664027 0.265460 27.960426 -0.000027 32 C 3.898043 14.908018 11.843749 0.289413 36.768372 0.35756132E+03 0.80175788E+04 9.774812 6.435902 -0.060712 1.989408 0.999371 25.562865 72.129078 0.628802 0.434410 -1.051401 -0.047612 -0.030779 -0.083440 0.100878 0.008274 0.033280 0.014609 -0.016755 0.050541 -0.037279 -0.006464 0.043743 13.380161 12.967300 1.520938 0.333226 5.147652 0.660263 22.025531 0.000003 33 C 3.967181 16.759741 7.372621 0.640862 24.883405 0.23979325E+03 0.49131933E+04 7.901644 5.517914 0.039991 2.081679 0.999586 21.691897 60.391490 0.627820 0.476150 -1.017641 0.037912 -0.055033 0.003501 0.066919 0.048308 0.041655 0.059664 -0.039134 0.119145 -0.072002 -0.036843 0.108845 10.186069 11.349253 -2.640519 -0.503500 11.925843 -4.431639 7.283111 -0.000055 34 C 3.031464 17.880418 7.009721 -0.158796 49.604239 0.51578934E+03 0.12534742E+05 11.493004 7.440381 0.027829 1.981548 0.999168 29.496485 83.554289 0.626201 0.402485 -1.083642 0.013783 0.035429 -0.032110 0.049762 0.012714 0.000955 -0.006245 -0.042954 0.031292 -0.030338 0.007813 0.022525 16.143892 16.709936 -3.866309 -0.372050 20.829774 -8.584271 10.891966 0.000036 35 C 5.755471 3.726493 6.168512 -0.192023 47.229982 0.49878122E+03 0.12161122E+05 11.332878 7.455382 -0.195317 1.893232 0.999069 31.278243 92.189827 0.601148 0.417889 -1.061077 -0.005225 -0.037552 0.019922 0.042829 0.028469 -0.017227 0.021158 0.012243 0.095317 -0.053714 0.013233 0.040481 15.642810 13.332012 -2.138400 -0.174070 22.137875 -9.778358 11.458542 -0.000025 36 C 1.674908 17.963650 7.426452 0.290181 36.752594 0.35737263E+03 0.80126286E+04 9.774268 6.435669 -0.063915 1.988584 0.999384 25.555187 72.114116 0.628572 0.434608 -1.051237 -0.045843 -0.056992 0.068632 0.100300 0.024585 -0.023470 -0.014333 -0.016550 0.051041 -0.037145 -0.006155 0.043300 13.379463 12.966532 -0.471764 -1.483664 17.233760 -7.637876 9.938096 0.000004 37 O 3.778215 10.016730 4.810001 -0.532554 32.424134 0.44115042E+03 0.10081505E+05 8.023345 6.417310 0.407468 2.200031 0.996839 26.449708 67.526606 0.765626 0.350067 -1.147542 0.029376 -0.010865 0.009327 0.032680 -0.007124 -0.014166 -0.027298 0.087558 0.026585 -0.060598 0.015532 0.045065 9.512633 14.812029 0.238878 2.633089 7.445928 1.642247 6.279941 0.000019 38 O 5.318180 8.444645 4.678574 -0.586320 46.023671 0.64985911E+03 0.16406000E+05 10.297097 7.956846 -0.166516 1.981269 0.997074 28.796841 77.964619 0.664093 0.365337 -1.132260 -0.017481 0.042802 -0.024082 0.052130 -0.012592 -0.045299 -0.022085 -0.056635 0.073430 -0.069218 0.015735 0.053482 12.882875 11.229178 -2.357352 0.363090 18.937470 4.760519 8.481978 0.000016 39 O 1.140468 8.947448 5.779222 -0.599400 48.701786 0.62600471E+03 0.15600407E+05 10.609857 7.648242 0.019625 2.028688 0.997927 28.962601 76.995683 0.701408 0.350410 -1.148260 -0.026691 0.088462 0.049450 0.104801 -0.044085 -0.030892 0.031276 -0.087945 -0.064129 -0.061450 -0.026897 0.088347 14.462233 10.968413 -4.173519 -2.739791 22.259992 7.448858 10.158295 0.000015 40 O 6.001348 6.737553 2.049781 -0.531696 32.401405 0.44078793E+03 0.10071181E+05 8.020034 6.415001 0.405163 2.199451 0.996778 26.439623 67.494679 0.765703 0.350102 -1.147509 0.030192 0.014149 0.004904 0.033701 -0.008427 0.013308 -0.011039 0.021258 -0.170723 -0.059969 0.015336 0.044634 9.508203 14.804526 2.159899 -1.521041 5.147383 -0.315779 8.572700 0.000019 41 O 0.871913 7.409777 3.476960 -0.586673 46.067864 0.65057477E+03 0.16429170E+05 10.304479 7.961872 -0.169469 1.980175 0.997052 28.812823 78.029044 0.663779 0.365397 -1.132174 -0.017223 -0.042504 -0.024650 0.052066 -0.032625 0.033625 0.007302 -0.082771 -0.003666 -0.069272 0.015576 0.053696 12.893003 11.237715 1.494790 1.861149 6.978041 2.149119 20.463253 0.000016 42 O 3.363600 8.111565 2.491196 -0.599120 48.657666 0.62535719E+03 0.15579906E+05 10.603008 7.643895 0.016982 2.028181 0.997924 28.951128 76.949042 0.701676 0.350375 -1.148314 -0.026983 -0.001331 -0.101451 0.104987 -0.004694 0.053526 0.017455 -0.003883 0.188243 -0.061437 -0.026880 0.088317 14.451935 10.960039 -0.285690 4.979050 6.728964 1.515016 25.666803 0.000015 43 O 1.555082 5.986721 6.269741 -0.531564 32.408137 0.44089363E+03 0.10074299E+05 8.021420 6.416024 0.403333 2.198929 0.996802 26.440324 67.500979 0.765589 0.350130 -1.147475 0.030167 -0.002532 -0.014605 0.033612 0.016070 0.000853 0.037828 0.068153 -0.031597 -0.060081 0.014974 0.045107 9.509904 14.807492 -2.398012 -1.110103 7.991136 -1.325494 5.731084 0.000019 44 O 3.095046 6.886583 4.973988 -0.586719 46.064823 0.65053125E+03 0.16428008E+05 10.304800 7.962255 -0.169377 1.980291 0.997059 28.809310 78.022678 0.663673 0.365456 -1.132113 -0.018011 -0.000103 0.049662 0.052828 0.045235 0.011267 0.014711 -0.044622 0.114197 -0.069502 0.016010 0.053492 12.893265 11.238233 0.863374 -2.224365 15.231361 -6.913691 12.210202 0.000016 45 O 5.586734 5.681992 4.859105 -0.598900 48.670678 0.62556774E+03 0.15586876E+05 10.606079 7.646099 0.017172 2.028169 0.997978 28.952861 76.964553 0.701430 0.350459 -1.148214 -0.026983 -0.087164 0.052411 0.105226 0.048679 -0.022524 -0.048919 -0.057734 0.026913 -0.061557 -0.026857 0.088413 14.456134 10.964737 4.457540 -2.243536 19.625276 -8.959842 12.778387 0.000015 46 O 2.891185 12.724275 8.319522 -0.532554 32.424132 0.44115041E+03 0.10081505E+05 8.023345 6.417310 0.407468 2.200031 0.996839 26.449707 67.526604 0.765626 0.350067 -1.147542 -0.029376 0.010865 -0.009327 0.032680 -0.007124 -0.014166 -0.027298 0.087558 0.026585 -0.060598 0.015532 0.045065 9.512633 14.812029 0.238877 2.633089 7.445928 1.642247 6.279941 0.000019 47 O 1.351220 14.296360 8.450949 -0.586320 46.023664 0.64985899E+03 0.16405996E+05 10.297096 7.956845 -0.166516 1.981269 0.997074 28.796838 77.964610 0.664093 0.365337 -1.132260 0.017481 -0.042802 0.024082 0.052130 -0.012592 -0.045299 -0.022085 -0.056635 0.073430 -0.069218 0.015735 0.053482 12.882874 11.229177 -2.357352 0.363090 18.937468 4.760519 8.481978 0.000016 48 O 5.528932 13.793557 7.350301 -0.599400 48.701787 0.62600471E+03 0.15600406E+05 10.609857 7.648242 0.019626 2.028688 0.997927 28.962601 76.995679 0.701408 0.350410 -1.148260 0.026691 -0.088462 -0.049450 0.104801 -0.044085 -0.030892 0.031276 -0.087945 -0.064130 -0.061450 -0.026897 0.088347 14.462234 10.968413 -4.173519 -2.739791 22.259993 7.448859 10.158295 0.000015 49 O 0.668052 16.003452 11.079742 -0.531696 32.401406 0.44078794E+03 0.10071182E+05 8.020034 6.415001 0.405163 2.199451 0.996778 26.439624 67.494681 0.765703 0.350102 -1.147509 -0.030192 -0.014149 -0.004904 0.033701 -0.008427 0.013308 -0.011039 0.021258 -0.170723 -0.059969 0.015336 0.044634 9.508203 14.804526 2.159899 -1.521041 5.147384 -0.315779 8.572700 0.000019 50 O 5.797487 15.331228 9.652563 -0.586673 46.067860 0.65057470E+03 0.16429168E+05 10.304478 7.961872 -0.169469 1.980175 0.997052 28.812822 78.029037 0.663779 0.365397 -1.132174 0.017223 0.042504 0.024650 0.052066 -0.032625 0.033625 0.007302 -0.082771 -0.003666 -0.069272 0.015576 0.053696 12.893002 11.237714 1.494790 1.861149 6.978040 2.149119 20.463251 0.000016 51 O 3.305800 14.629440 10.638327 -0.599120 48.657667 0.62535720E+03 0.15579907E+05 10.603008 7.643895 0.016981 2.028181 0.997924 28.951128 76.949043 0.701676 0.350375 -1.148314 0.026983 0.001331 0.101451 0.104987 -0.004694 0.053526 0.017455 -0.003883 0.188243 -0.061437 -0.026880 0.088317 14.451936 10.960039 -0.285690 4.979050 6.728964 1.515016 25.666804 0.000015 52 O 5.114318 16.754284 6.859782 -0.531564 32.408130 0.44089353E+03 0.10074296E+05 8.021418 6.416022 0.403334 2.198929 0.996802 26.440324 67.500974 0.765589 0.350130 -1.147475 -0.030167 0.002532 0.014605 0.033612 0.016070 0.000853 0.037828 0.068153 -0.031597 -0.060081 0.014974 0.045107 9.509901 14.807488 -2.398010 -1.110103 7.991133 -1.325494 5.731082 0.000019 53 O 3.574354 15.854422 8.155535 -0.586719 46.064827 0.65053130E+03 0.16428010E+05 10.304801 7.962255 -0.169378 1.980291 0.997059 28.809311 78.022683 0.663673 0.365456 -1.132113 0.018011 0.000103 -0.049662 0.052828 0.045235 0.011267 0.014711 -0.044622 0.114198 -0.069502 0.016010 0.053492 12.893266 11.238233 0.863374 -2.224365 15.231362 -6.913692 12.210203 0.000016 54 O 1.082666 17.059013 8.270418 -0.598900 48.670682 0.62556779E+03 0.15586877E+05 10.606080 7.646099 0.017173 2.028169 0.997978 28.952861 76.964549 0.701431 0.350459 -1.148214 0.026983 0.087164 -0.052411 0.105226 0.048679 -0.022524 -0.048919 -0.057734 0.026913 -0.061557 -0.026857 0.088413 14.456135 10.964737 4.457539 -2.243536 19.625280 -8.959844 12.778389 0.000015 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000000 The total net atomic charge of the unit cell is 0.000000 Accuracy of reproducing the electrostatic potential in the unit cell: The inner radius (bohr) = 5.0000 The outer radius (bohr) = 12.0000 Valid grid points have density less than (e/(bohr^3)) = 0.0001 The number of valid grid points were= 182830 The rms potential error without charges in kcal/mol is= 2.76271 The rms potential error with partial charges in kcal/mol is= 0.34813 The RRMSE value at monopole order= 0.12601 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.34474 The RRMSE value at monopole order with cloud penetration is= 0.12478 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.32274 The RRMSE value at dipole order= 0.11682 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.30392 The RRMSE value at dipole order with cloud penetration= 0.11001 ****************************************************** 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.