76 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 6.654000 0.000000 0.000000 }, { 0.000000 16.448000 0.000000 }, { 0.000000 0.000000 13.375000 }] O 1.113547 2.864748 11.187786 -0.599418 O 4.441079 11.084636 4.495872 -0.600007 O 5.492278 5.445768 11.188321 -0.603361 O 2.163215 13.668288 4.502961 -0.602652 O 5.490415 11.089242 2.198850 -0.599654 O 2.164746 2.863761 8.887821 -0.600324 O 1.113946 13.668946 2.198315 -0.599840 O 4.439748 5.443466 8.884611 -0.599533 O 5.491746 13.668288 2.197512 -0.601491 O 2.164147 5.443137 8.883408 -0.601242 O 1.112549 11.090064 2.198449 -0.599640 O 4.441612 2.862281 8.889694 -0.599690 O 1.114146 5.447249 11.186583 -0.600845 O 4.439748 13.667301 4.503362 -0.600901 O 5.490348 2.865077 11.188990 -0.600290 O 2.164613 11.085294 4.496809 -0.601760 O -0.025219 4.156081 9.319968 -1.051113 O 3.300717 12.382219 2.633136 -1.051059 O -0.026350 12.380574 4.067204 -1.051475 O 3.301715 4.157725 10.754035 -1.051212 C 5.425738 0.602655 12.950344 -0.093456 C 2.098871 8.820404 6.255220 -0.091980 C 1.179754 7.700131 12.961846 -0.096375 C 4.506222 15.916236 6.282772 -0.092040 C 1.179222 8.831260 0.432548 -0.095080 C 4.506754 0.599201 7.128608 -0.096113 C 5.425805 15.919197 0.420644 -0.092235 C 2.098672 7.690098 7.101724 -0.094295 C 1.179488 15.919197 0.420376 -0.096441 C 4.506355 7.690098 7.102125 -0.095936 C 5.425539 8.828628 0.434554 -0.095086 C 2.099071 0.601503 7.126735 -0.093999 C 5.426071 7.697664 12.963853 -0.090168 C 2.098539 15.918703 6.281034 -0.092311 C 1.179355 0.602655 12.950076 -0.096527 C 4.506488 8.820404 6.255488 -0.097088 C -0.024620 1.193960 12.513650 -0.030007 C -0.024952 2.385947 11.579139 0.635216 C 3.302713 9.411710 5.818660 -0.029785 C 3.302846 10.604848 4.885887 0.636948 C -0.023821 7.110964 12.521675 -0.030673 C -0.023755 5.923912 11.580877 0.638940 C 3.302048 15.329536 5.840461 -0.032682 C 3.301582 14.144293 4.897524 0.639518 C -0.024952 9.420263 0.871248 -0.031187 C -0.025418 10.610769 1.807230 0.635173 C 3.303112 1.191658 7.564365 -0.031510 C 3.303245 2.383480 8.498609 0.635944 C -0.024221 15.331181 0.861751 -0.030561 C -0.024221 14.145444 1.803886 0.636653 C 3.302447 7.103233 7.544570 -0.029391 C 3.302048 5.919471 8.489113 0.636102 H 4.477543 1.014019 12.634560 0.111427 H 1.151009 9.231604 5.938232 0.111182 H 2.127949 7.287780 12.647801 0.113018 H 5.454151 15.501747 5.970734 0.110662 H 2.127018 9.243776 0.747930 0.112517 H 5.454816 1.009907 7.445461 0.112831 H 4.477876 15.505201 0.733351 0.110881 H 1.150410 7.276595 7.414565 0.110707 H 2.127683 15.505365 0.732683 0.112846 H 5.454217 7.276431 7.415368 0.112425 H 4.477477 9.239335 0.751541 0.112579 H 1.151342 1.014184 7.441850 0.112564 H 4.478209 7.283339 12.651546 0.109300 H 1.150344 15.506023 5.967256 0.110569 H 2.127084 1.014348 12.633757 0.113540 H 5.454483 9.231440 5.939035 0.113761 H 3.300451 12.386660 1.770984 0.444937 H 3.301715 4.161180 11.616054 0.445150 H -0.025285 4.157725 8.457949 0.444986 H -0.026616 12.382712 4.929222 0.445283 Al 1.637816 4.155094 10.036734 1.725961 Al 4.965747 4.155258 10.037670 1.726432 Al 4.964084 12.379258 3.349234 1.726082 Al 1.637616 12.378929 3.350304 1.726297 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 O 1.113547 2.864748 11.187786 -0.599418 42.897120 0.56035031E+03 0.13581063E+05 9.784525 7.262277 0.195894 2.118391 0.998274 27.438474 71.906483 0.716003 0.352953 -1.146330 -0.037668 -0.044682 0.019718 0.061678 0.028018 -0.014074 0.071340 0.050556 0.002442 -0.092935 0.031166 0.061769 12.452828 14.920808 5.444648 -4.891850 12.282881 -5.174376 10.154797 -0.000004 2 O 4.441079 11.084636 4.495872 -0.600007 42.929307 0.56063148E+03 0.13589638E+05 9.789148 7.263780 0.199988 2.119630 0.998312 27.442863 71.923629 0.715973 0.352922 -1.146351 -0.036828 -0.044491 0.019663 0.061011 0.028050 -0.014156 0.071419 0.051362 0.005543 -0.093194 0.031229 0.061965 12.461079 14.930438 5.456337 -4.889234 12.306939 -5.174260 10.145862 -0.000005 3 O 5.492278 5.445768 11.188321 -0.603361 43.078973 0.56257810E+03 0.13648524E+05 9.811697 7.276340 0.196002 2.117817 0.998221 27.484987 72.062814 0.715367 0.352918 -1.146364 0.034439 0.043650 0.018365 0.058555 0.027099 0.014029 -0.071138 0.047955 0.003844 -0.091711 0.029738 0.061973 12.495839 14.967788 5.461232 4.920553 12.307525 5.211307 10.212204 -0.000005 4 O 2.163215 13.668288 4.502961 -0.602652 43.012917 0.56166662E+03 0.13620429E+05 9.801150 7.269804 0.196116 2.118194 0.998223 27.465917 71.989084 0.715807 0.352856 -1.146453 0.034565 0.043790 0.018050 0.058635 0.027314 0.013969 -0.071068 0.047548 0.002989 -0.091625 0.029647 0.061978 12.480824 14.953439 5.442672 4.927561 12.267410 5.207773 10.221622 -0.000004 5 O 5.490415 11.089242 2.198850 -0.599654 42.900429 0.56021205E+03 0.13577303E+05 9.786611 7.262341 0.191307 2.117191 0.998274 27.431595 71.894800 0.715835 0.353047 -1.146218 0.036981 -0.044904 -0.019640 0.061398 -0.029212 -0.015571 -0.070547 0.048887 0.002876 -0.092730 0.031477 0.061253 12.457737 14.931511 -5.441986 -4.902947 12.277951 5.170511 10.163750 -0.000004 6 O 2.164746 2.863761 8.887821 -0.600324 42.903653 0.56041038E+03 0.13582809E+05 9.785699 7.262485 0.190686 2.116711 0.998238 27.438222 71.905327 0.716023 0.352936 -1.146351 0.036589 -0.044531 -0.019890 0.060970 -0.028862 -0.015509 -0.070489 0.048875 0.002778 -0.092517 0.031407 0.061111 12.455063 14.926914 -5.454903 -4.883137 12.300135 5.167951 10.138140 -0.000005 7 O 1.113946 13.668946 2.198315 -0.599840 42.948325 0.56056138E+03 0.13586585E+05 9.791282 7.262436 0.203481 2.120951 0.998265 27.434597 71.882323 0.716220 0.352836 -1.146499 -0.037161 0.044173 -0.020349 0.061207 -0.028883 0.015434 0.071485 0.050497 0.002252 -0.093816 0.032094 0.061721 12.468753 14.942399 -5.440864 4.918899 12.265400 -5.194635 10.198460 -0.000004 8 O 4.439748 5.443466 8.884611 -0.599533 42.926275 0.56013232E+03 0.13573586E+05 9.788163 7.259804 0.202712 2.120897 0.998283 27.425856 71.852523 0.716328 0.352850 -1.146488 -0.037845 0.044191 -0.020318 0.061627 -0.028785 0.015934 0.071368 0.050420 0.002054 -0.093815 0.032387 0.061427 12.464645 14.939566 -5.433876 4.926672 12.243078 -5.196744 10.211293 -0.000004 9 O 5.491746 13.668288 2.197512 -0.601491 43.022028 0.56162875E+03 0.13620170E+05 9.805482 7.271479 0.187156 2.115640 0.998183 27.458206 71.985960 0.715394 0.353043 -1.146227 0.036114 0.044422 -0.019062 0.060339 0.027587 -0.014328 0.071430 0.049219 0.002720 -0.092594 0.030655 0.061938 12.488389 14.963831 5.455743 -4.924346 12.290451 -5.206481 10.210884 -0.000005 10 O 2.164147 5.443137 8.883408 -0.601242 43.013834 0.56138466E+03 0.13612665E+05 9.803808 7.269542 0.191084 2.116961 0.998195 27.453266 71.966985 0.715548 0.353008 -1.146264 0.035752 0.044542 -0.018557 0.060054 0.027729 -0.014306 0.071482 0.048983 0.002985 -0.092624 0.030520 0.062104 12.486996 14.961447 5.446127 -4.934730 12.270835 -5.208007 10.228708 -0.000004 11 O 1.112549 11.090064 2.198449 -0.599640 42.926501 0.56061172E+03 0.13589173E+05 9.789615 7.264357 0.166706 2.108843 0.998288 27.441009 71.921110 0.715833 0.352991 -1.146284 -0.038006 -0.044195 -0.020430 0.061766 0.028597 0.015266 -0.071059 0.050419 0.003519 -0.093219 0.031799 0.061421 12.462083 14.934840 5.447298 4.899246 12.287816 5.174688 10.163594 -0.000005 12 O 4.441612 2.862281 8.889694 -0.599690 42.921164 0.56059374E+03 0.13588416E+05 9.788385 7.263924 0.167171 2.109113 0.998231 27.441138 71.916942 0.715912 0.352960 -1.146326 -0.037882 -0.043925 -0.020993 0.061686 0.027933 0.015449 -0.070761 0.051857 0.004818 -0.093083 0.032331 0.060752 12.459497 14.934688 5.450251 4.894014 12.294146 5.171026 10.149658 -0.000004 13 O 1.114146 5.447249 11.186583 -0.600845 42.983224 0.56108502E+03 0.13602783E+05 9.796477 7.265905 0.199823 2.119698 0.998302 27.449538 71.936465 0.716020 0.352843 -1.146465 -0.036575 0.044962 0.019312 0.061092 -0.028791 -0.013676 -0.072022 0.050969 0.001755 -0.093848 0.031200 0.062648 12.475233 14.946307 -5.446274 -4.920768 12.276464 5.201174 10.202928 -0.000004 14 O 4.439748 13.667301 4.503362 -0.600901 42.947621 0.56065603E+03 0.13589355E+05 9.790368 7.262331 0.200653 2.120123 0.998291 27.442163 71.901707 0.716336 0.352766 -1.146564 -0.036213 0.044721 0.019345 0.060709 -0.028489 -0.013935 -0.072237 0.049721 -0.000497 -0.093746 0.031038 0.062708 12.466149 14.933620 -5.441148 -4.916704 12.258711 5.202337 10.206116 -0.000004 15 O 5.490348 2.865077 11.188990 -0.600290 42.914295 0.56063314E+03 0.13590441E+05 9.790036 7.266664 0.194144 2.118260 0.998272 27.439482 71.929787 0.715367 0.353202 -1.146060 0.035733 -0.044150 0.018834 0.059840 -0.028580 0.013888 0.070885 0.048264 0.001978 -0.092114 0.030144 0.061971 12.459699 14.928002 -5.446515 4.891346 12.292676 -5.174993 10.158420 -0.000005 16 O 2.164613 11.085294 4.496809 -0.601760 42.937471 0.56091583E+03 0.13598349E+05 9.790608 7.266084 0.194339 2.118095 0.998246 27.453039 71.956748 0.715786 0.352967 -1.146306 0.035229 -0.044269 0.018351 0.059478 -0.027769 0.013683 0.070901 0.048000 0.004889 -0.091633 0.029509 0.062124 12.461168 14.933536 -5.458683 4.883440 12.309563 -5.172741 10.140405 -0.000004 17 O -0.025219 4.156081 9.319968 -1.051113 55.990508 0.87816568E+03 0.23944353E+05 11.840921 9.071099 -0.456243 1.840664 0.996221 33.767272 95.550430 0.639300 0.351378 -1.141359 -0.000564 0.000157 0.000161 0.000607 0.000097 -0.000636 0.000644 -0.117802 0.235773 -0.098199 0.019599 0.078600 15.477089 26.574846 0.004664 0.002269 9.164366 -0.012037 10.692055 -0.000004 18 O 3.300717 12.382219 2.633136 -1.051059 56.012805 0.87832035E+03 0.23948925E+05 11.843139 9.070813 -0.455096 1.840951 0.996255 33.767176 95.541743 0.639444 0.351294 -1.141460 -0.000739 -0.000414 0.000262 0.000887 0.000104 -0.000042 0.000530 -0.118194 0.236218 -0.098467 0.019723 0.078744 15.483513 26.590526 -0.002403 0.008829 9.167922 -0.022753 10.692090 -0.000004 19 O -0.026350 12.380574 4.067204 -1.051475 56.012594 0.87910105E+03 0.23974410E+05 11.836498 9.070029 -0.458981 1.839219 0.996275 33.790264 95.600761 0.640011 0.350921 -1.141817 -0.000246 -0.000292 -0.000997 0.001068 0.000350 -0.000517 0.000151 -0.116589 0.232897 -0.097113 0.019479 0.077634 15.468128 26.549042 0.003086 -0.007262 9.160254 0.017412 10.695088 -0.000004 20 O 3.301715 4.157725 10.754035 -1.051212 55.946309 0.87781136E+03 0.23928942E+05 11.823200 9.060187 -0.452117 1.841436 0.996323 33.770408 95.504327 0.640736 0.350675 -1.142090 -0.000524 -0.000265 -0.001173 0.001312 0.000568 -0.000212 0.000062 -0.116641 0.232760 -0.097117 0.019530 0.077587 15.449622 26.512034 -0.003831 -0.000466 9.151201 0.015753 10.685632 -0.000004 21 C 5.425738 0.602655 12.950344 -0.093456 40.413975 0.49148108E+03 0.11883445E+05 10.192126 7.363860 0.058853 1.978781 0.999537 30.041401 86.841064 0.612259 0.413748 -1.068699 0.036903 -0.012369 0.007230 0.039586 -0.019914 0.015653 0.013546 0.022930 0.009206 -0.034831 0.010089 0.024742 12.543026 11.948566 0.815031 -0.630670 14.355298 -7.680618 11.325214 -0.000007 22 C 2.098871 8.820404 6.255220 -0.091980 40.310279 0.48987654E+03 0.11834149E+05 10.172086 7.349328 0.063784 1.980801 0.999541 29.996368 86.652810 0.613219 0.413466 -1.068955 0.037135 -0.013547 0.007270 0.040191 -0.019930 0.016080 0.012284 0.021350 0.013038 -0.034201 0.009518 0.024683 12.518096 11.926838 0.812396 -0.622455 14.317871 -7.665155 11.309578 -0.000007 23 C 1.179754 7.700131 12.961846 -0.096375 40.473045 0.49222368E+03 0.11904896E+05 10.196697 7.365944 0.061325 1.979134 0.999484 30.075168 86.927656 0.612657 0.413357 -1.069041 -0.036611 0.015017 0.007955 0.040363 -0.019562 -0.014421 -0.015077 0.023701 0.018662 -0.035815 0.012869 0.022945 12.550665 11.948621 0.809074 0.645241 14.355661 7.692970 11.347713 -0.000007 24 C 4.506222 15.916236 6.282772 -0.092040 40.322417 0.48998692E+03 0.11837691E+05 10.174566 7.350985 0.061999 1.980007 0.999477 30.004730 86.685181 0.613036 0.413559 -1.068876 -0.036240 0.014168 0.005418 0.039287 -0.020735 -0.014792 -0.013485 0.025682 0.016737 -0.035992 0.011121 0.024871 12.520874 11.928560 0.794803 0.655712 14.312755 7.669801 11.321307 -0.000007 25 C 1.179222 8.831260 0.432548 -0.095080 40.523107 0.49303363E+03 0.11930548E+05 10.209469 7.375392 0.054212 1.976887 0.999542 30.092468 87.027422 0.611783 0.413738 -1.068691 -0.037337 -0.014028 -0.007875 0.040655 0.019544 0.014969 -0.014778 0.022021 0.014766 -0.035292 0.012199 0.023094 12.566445 11.964925 -0.814286 -0.643143 14.376394 7.700713 11.358017 -0.000007 26 C 4.506754 0.599201 7.128608 -0.096113 40.574933 0.49386606E+03 0.11956092E+05 10.219756 7.383038 0.050732 1.975589 0.999561 30.112249 87.112859 0.611271 0.413897 -1.068556 -0.036931 -0.014179 -0.007535 0.040271 0.018796 0.015096 -0.013693 0.020750 0.015268 -0.033906 0.011162 0.022745 12.578740 11.973259 -0.826099 -0.629606 14.400576 7.708647 11.362386 -0.000007 27 C 5.425805 15.919197 0.420644 -0.092235 40.346206 0.49038905E+03 0.11850040E+05 10.180312 7.355163 0.058926 1.979303 0.999544 30.009954 86.714776 0.612706 0.413690 -1.068773 0.036061 0.012870 -0.006856 0.038898 0.019200 -0.015544 0.013707 0.023630 0.010165 -0.034544 0.010106 0.024438 12.528740 11.934013 -0.800329 0.650506 14.330541 -7.674838 11.321664 -0.000007 28 C 2.098672 7.690098 7.101724 -0.094295 40.474201 0.49218930E+03 0.11905183E+05 10.203449 7.370622 0.052317 1.976728 0.999559 30.064578 86.932760 0.611779 0.413911 -1.068564 0.034677 0.012575 -0.006386 0.037435 0.018672 -0.016612 0.014047 0.024830 0.012753 -0.035226 0.009934 0.025292 12.559604 11.956380 -0.802973 0.659182 14.354055 -7.702165 11.368376 -0.000007 29 C 1.179488 15.919197 0.420376 -0.096441 40.515136 0.49283333E+03 0.11923621E+05 10.203992 7.370739 0.061262 1.978791 0.999529 30.094927 87.006210 0.612413 0.413384 -1.068998 -0.036616 0.014881 -0.008911 0.040517 -0.020126 0.015193 0.015710 0.023587 0.016156 -0.036789 0.013061 0.023728 12.559728 11.958526 0.805296 -0.655388 14.368503 -7.697730 11.352155 -0.000007 30 C 4.506355 7.690098 7.102125 -0.095936 40.475049 0.49218371E+03 0.11903961E+05 10.197592 7.365888 0.063145 1.979567 0.999466 30.076045 86.936818 0.612615 0.413385 -1.068999 -0.036767 0.014605 -0.007918 0.040347 -0.020408 0.015069 0.015063 0.024169 0.017165 -0.036670 0.012633 0.024037 12.552181 11.951652 0.802387 -0.657482 14.344088 -7.695949 11.360802 -0.000007 31 C 5.425539 8.828628 0.434554 -0.095086 40.485843 0.49254083E+03 0.11915400E+05 10.203441 7.371576 0.061608 1.979100 0.999526 30.073007 86.953549 0.611970 0.413723 -1.068723 0.038598 -0.012943 -0.007674 0.041427 -0.019516 -0.015833 -0.013574 0.022603 0.011406 -0.034725 0.010290 0.024435 12.558415 11.957443 0.819772 0.629861 14.369831 7.694939 11.347970 -0.000007 32 C 2.099071 0.601503 7.126735 -0.093999 40.381634 0.49097120E+03 0.11867143E+05 10.182667 7.356880 0.065548 1.980860 0.999558 30.032150 86.778452 0.612990 0.413392 -1.069009 0.039462 -0.013765 -0.007548 0.042470 -0.020344 -0.015147 -0.013593 0.022940 0.011875 -0.035115 0.010732 0.024383 12.531072 11.937384 0.810101 0.634006 14.338696 7.673322 11.317135 -0.000007 33 C 5.426071 7.697664 12.963853 -0.090168 40.241464 0.48874354E+03 0.11800399E+05 10.163660 7.343340 0.058719 1.979864 0.999531 29.962474 86.542376 0.613131 0.413750 -1.068731 0.033702 0.012463 0.006427 0.036503 0.019638 0.015894 -0.013173 0.025256 0.008248 -0.034794 0.009094 0.025700 12.507791 11.917304 -0.793756 -0.650631 14.298835 7.660779 11.307234 -0.000007 34 C 2.098539 15.918703 6.281034 -0.092311 40.392726 0.49093565E+03 0.11867632E+05 10.192724 7.363466 0.053331 1.977473 0.999523 30.022872 86.793906 0.611780 0.414163 -1.068371 0.034556 0.012483 0.006463 0.037305 0.018662 0.014813 -0.013630 0.025069 0.011417 -0.034108 0.010061 0.024047 12.545286 11.942479 -0.806738 -0.648377 14.348616 7.690382 11.344762 -0.000007 35 C 1.179355 0.602655 12.950076 -0.096527 40.507063 0.49283834E+03 0.11923875E+05 10.204137 7.371930 0.058479 1.978138 0.999529 30.088505 86.990583 0.612215 0.413513 -1.068905 -0.037518 -0.015448 0.009499 0.041671 0.019947 -0.014899 0.014918 0.022310 0.016704 -0.035822 0.012651 0.023171 12.558951 11.957661 -0.818903 0.632952 14.377031 -7.693795 11.342161 -0.000007 36 C 4.506488 8.820404 6.255488 -0.097088 40.544826 0.49333196E+03 0.11939437E+05 10.212590 7.377272 0.055133 1.977108 0.999540 30.102067 87.058021 0.611756 0.413698 -1.068729 -0.036929 -0.015573 0.009516 0.041192 0.018982 -0.015274 0.014298 0.020271 0.018181 -0.034645 0.012022 0.022623 12.570882 11.965145 -0.821947 0.631263 14.384723 -7.705723 11.362777 -0.000007 37 C -0.024620 1.193960 12.513650 -0.030007 42.941572 0.45535040E+03 0.10730043E+05 10.619990 7.039621 -0.035121 1.985326 0.999048 27.658113 77.232310 0.636893 0.408116 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0.25674468E+03 0.53335223E+04 8.526736 5.699994 0.070359 2.093052 0.999568 21.696515 60.171224 0.621319 0.474546 -1.021860 -0.001781 0.055322 -0.054480 0.077665 -0.001974 0.001454 0.083905 -0.024425 0.110063 -0.071462 -0.030409 0.101872 11.373516 10.942324 0.001149 -0.004261 13.072642 -6.882757 10.105584 -0.000002 41 C -0.023821 7.110964 12.521675 -0.030673 43.040754 0.45606504E+03 0.10751100E+05 10.637326 7.045764 -0.040240 1.983389 0.999050 27.674975 77.294624 0.636531 0.408188 -1.079478 0.001235 0.040646 0.026864 0.048737 -0.000036 0.001339 -0.012374 -0.012841 0.036275 -0.012599 -0.007366 0.019964 14.512136 11.706437 0.005117 -0.004649 17.939898 10.459126 13.890071 -0.000004 42 C -0.023755 5.923912 11.580877 0.638940 27.700573 0.25593228E+03 0.53121937E+04 8.514744 5.690502 0.066620 2.092605 0.999530 21.660793 60.038090 0.621942 0.474468 -1.021948 -0.002318 -0.055007 -0.054742 0.077639 0.001255 0.001607 -0.084515 -0.024010 0.105639 -0.072230 -0.029521 0.101751 11.362411 10.919558 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8.525190 5.699427 0.066016 2.092013 0.999584 21.690624 60.147367 0.621364 0.474549 -1.021886 -0.001135 0.053548 0.054916 0.076710 -0.002372 -0.000828 -0.083250 -0.025175 0.113717 -0.070518 -0.031399 0.101918 11.370650 10.942182 -0.001842 0.005196 13.059705 6.880547 10.110063 -0.000002 49 C -0.024221 15.331181 0.861751 -0.030561 43.011702 0.45573050E+03 0.10740857E+05 10.630352 7.041575 -0.035770 1.984949 0.999047 27.668912 77.260153 0.636960 0.408002 -1.079639 0.001322 0.040320 -0.026004 0.047996 -0.000024 -0.000432 0.013004 -0.013497 0.035519 -0.012682 -0.007777 0.020460 14.500677 11.699356 0.002014 -0.001849 17.917162 -10.450124 13.885514 -0.000004 50 C -0.024221 14.145444 1.803886 0.636653 27.746916 0.25640998E+03 0.53245279E+04 8.523424 5.695432 0.062760 2.091067 0.999577 21.680803 60.104892 0.621742 0.474405 -1.021994 -0.001545 -0.054457 0.055626 0.077860 0.001592 -0.000751 0.083869 -0.025897 0.107469 -0.070956 -0.030788 0.101744 11.375016 10.932068 0.001921 0.001511 13.006720 -6.909013 10.186260 -0.000002 51 C 3.302447 7.103233 7.544570 -0.029391 42.983665 0.45528831E+03 0.10728291E+05 10.627807 7.039393 -0.039466 1.984033 0.999005 27.654909 77.224126 0.636864 0.408146 -1.079499 0.000385 0.040214 -0.026728 0.048287 -0.000332 -0.001009 0.012706 -0.013710 0.034054 -0.012579 -0.007404 0.019983 14.498447 11.695872 0.005133 -0.003580 17.882633 -10.455749 13.916837 -0.000004 52 C 3.302048 5.919471 8.489113 0.636102 27.756258 0.25643470E+03 0.53252512E+04 8.525362 5.695709 0.061157 2.090446 0.999575 21.685994 60.123481 0.621717 0.474406 -1.021978 -0.001773 -0.054298 0.056130 0.078115 0.001768 -0.000413 0.084300 -0.026389 0.106933 -0.071231 -0.030954 0.102185 11.378769 10.934123 0.003129 -0.000458 12.988237 -6.917533 10.213946 -0.000002 53 H 4.477543 1.014019 12.634560 0.111427 1.527669 0.11901173E+02 0.12796190E+03 2.111395 1.948976 -1.302812 2.227139 0.996265 3.976361 11.336733 0.475949 1.196891 -0.726928 -0.043506 0.017995 -0.016130 0.049767 -0.005833 0.004591 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0.11934047E+02 0.12836757E+03 2.112304 1.949570 -1.296628 2.229103 0.996319 3.978974 11.336014 0.476779 1.194321 -0.727524 -0.043615 -0.018674 0.015922 0.050045 0.005750 -0.004399 -0.008665 0.021164 -0.029211 -0.016622 -0.001857 0.018479 2.196137 2.818681 0.391707 -0.312129 1.947667 -0.348423 1.822064 -0.000002 60 H 1.150410 7.276595 7.414565 0.110707 1.527986 0.11901421E+02 0.12791968E+03 2.108471 1.946542 -1.290603 2.232081 0.996221 3.974415 11.316030 0.477318 1.193878 -0.727645 -0.044017 -0.019114 0.015787 0.050518 0.005414 -0.004395 -0.008737 0.020983 -0.028527 -0.016561 -0.001576 0.018137 2.191867 2.812559 0.389848 -0.310869 1.943399 -0.347230 1.819644 -0.000002 61 H 2.127683 15.505365 0.732683 0.112846 1.523059 0.11856013E+02 0.12735096E+03 2.107064 1.945233 -1.308004 2.225495 0.996132 3.966996 11.303231 0.476438 1.196840 -0.726960 0.043011 -0.018636 0.016138 0.049575 -0.005358 0.004236 -0.008412 0.020855 -0.028294 -0.016187 -0.001723 0.017909 2.190444 2.810870 -0.389668 0.310370 1.942773 -0.346670 1.817688 -0.000002 62 H 5.454217 7.276431 7.415368 0.112425 1.524011 0.11863775E+02 0.12744872E+03 2.107506 1.945540 -1.310021 2.224706 0.996116 3.968006 11.304876 0.476546 1.196434 -0.727058 0.043355 -0.018593 0.016058 0.049832 -0.005453 0.004239 -0.008306 0.020558 -0.027752 -0.015952 -0.001807 0.017758 2.190974 2.811142 -0.389980 0.311102 1.942682 -0.347264 1.819097 -0.000002 63 H 4.477477 9.239335 0.751541 0.112579 1.521714 0.11846644E+02 0.12724713E+03 2.107311 1.945624 -1.306574 2.226286 0.996353 3.968627 11.314113 0.475882 1.198268 -0.726618 -0.043020 0.017965 0.016097 0.049321 -0.005754 -0.004690 0.008545 0.020942 -0.028507 -0.016363 -0.002050 0.018412 2.190798 2.810741 -0.386785 -0.314538 1.940917 0.347002 1.820737 -0.000002 64 H 1.151342 1.014184 7.441850 0.112564 1.526861 0.11893415E+02 0.12787085E+03 2.111640 1.949081 -1.311207 2.223756 0.996338 3.973870 11.333118 0.475616 1.197801 -0.726714 -0.042902 0.017982 0.015974 0.049184 -0.005921 -0.004644 0.008565 0.020860 -0.028546 -0.016372 -0.002092 0.018464 2.195571 2.817159 -0.389655 -0.314876 1.946713 0.348343 1.822839 -0.000002 65 H 4.478209 7.283339 12.651546 0.109300 1.537342 0.11984597E+02 0.12900996E+03 2.114867 1.951564 -1.287725 2.231930 0.996163 3.985337 11.347666 0.477456 1.191718 -0.728133 -0.044281 -0.019148 -0.016259 0.050910 0.005840 0.004321 0.008848 0.021274 -0.028988 -0.016793 -0.001739 0.018532 2.198993 2.822799 0.392921 0.312992 1.950255 0.349278 1.823926 -0.000002 66 H 1.150344 15.506023 5.967256 0.110569 1.527449 0.11893263E+02 0.12778979E+03 2.106376 1.944614 -1.281434 2.235420 0.996104 3.973575 11.305906 0.478095 1.192331 -0.727996 -0.043820 -0.019031 -0.016233 0.050456 0.005640 0.004491 0.008730 0.021392 -0.029162 -0.016722 -0.001825 0.018547 2.189687 2.809845 0.388901 0.311313 1.941059 0.346802 1.818157 -0.000002 67 H 2.127084 1.014348 12.633757 0.113540 1.518597 0.11815074E+02 0.12681513E+03 2.103742 1.942462 -1.299667 2.229178 0.996201 3.963721 11.293587 0.476509 1.197568 -0.726771 0.042548 0.018342 -0.016139 0.049063 0.005213 -0.004705 -0.008297 0.021070 -0.028400 -0.016137 -0.001984 0.018121 2.187047 2.804952 0.386463 -0.313408 1.938854 -0.346290 1.817335 -0.000002 68 H 5.454483 9.231440 5.939035 0.113761 1.517600 0.11806956E+02 0.12671336E+03 2.103236 1.942112 -1.302368 2.228028 0.996069 3.963544 11.294505 0.476409 1.197959 -0.726671 0.042421 0.018373 -0.015739 0.048835 0.005186 -0.004997 -0.008246 0.021115 -0.028134 -0.016067 -0.002148 0.018215 2.186454 2.804478 0.385447 -0.313674 1.937844 -0.345951 1.817039 -0.000002 69 H 3.300451 12.386660 1.770984 0.444937 0.457907 0.28640218E+01 0.22433392E+02 1.131570 1.116019 -1.242634 2.502043 0.999888 2.115339 5.853166 0.479501 1.630790 -0.646881 -0.000305 0.000298 -0.029115 0.029118 0.000246 -0.000339 -0.000079 0.001489 0.050288 -0.009166 -0.007602 0.016768 1.150023 1.169651 -0.000022 0.000159 1.055484 -0.002023 1.224933 -0.000002 70 H 3.301715 4.161180 11.616054 0.445150 0.458966 0.28749679E+01 0.22555687E+02 1.136726 1.120984 -1.239858 2.504949 0.999874 2.118938 5.880705 0.476306 1.639070 -0.645631 0.000114 0.000237 0.028977 0.028978 0.000103 -0.000101 -0.000080 0.001353 0.050116 -0.009037 -0.007669 0.016706 1.155294 1.174856 -0.000033 0.000031 1.059944 0.001626 1.231081 -0.000002 71 H -0.025285 4.157725 8.457949 0.444986 0.458597 0.28696030E+01 0.22487310E+02 1.132454 1.116889 -1.241212 2.502378 0.999892 2.116873 5.858108 0.479470 1.630156 -0.646965 -0.000377 -0.000007 -0.029144 0.029147 0.000170 -0.000393 -0.000089 0.001516 0.050467 -0.009188 -0.007641 0.016829 1.150894 1.170434 0.000026 0.000025 1.056259 -0.001182 1.225988 -0.000003 72 H -0.026616 12.382712 4.929222 0.445283 0.458486 0.28707547E+01 0.22511637E+02 1.135314 1.119656 -1.238955 2.505309 0.999874 2.117490 5.872918 0.476970 1.637586 -0.645855 0.000166 0.000056 0.028982 0.028982 0.000078 -0.000084 -0.000069 0.001390 0.050263 -0.009077 -0.007678 0.016755 1.153800 1.173252 0.000007 -0.000124 1.058779 0.001454 1.229370 -0.000003 73 Al 1.637816 4.155094 10.036734 1.725961 39.799808 0.43460645E+03 0.10513936E+05 13.006173 8.955267 -0.555629 1.793116 0.999397 27.592888 88.368631 0.365885 0.691978 -0.910815 -0.000569 0.000509 0.000335 0.000834 0.000266 0.037157 -0.000162 0.007912 0.005257 -0.034750 -0.004829 0.039579 18.303467 24.769054 -0.001763 -4.832899 16.409177 -0.003762 13.732170 -0.000004 74 Al 4.965747 4.155258 10.037670 1.726432 39.676799 0.43313897E+03 0.10467555E+05 12.972092 8.934464 -0.550279 1.795800 0.999337 27.515006 88.017857 0.366731 0.691100 -0.911280 -0.000188 -0.000112 -0.000685 0.000719 -0.000017 -0.038049 0.000064 0.008140 0.002586 -0.035824 -0.004501 0.040325 18.252050 24.693325 0.005269 4.816208 16.366322 0.000114 13.696504 -0.000004 75 Al 4.964084 12.379258 3.349234 1.726082 39.806322 0.43459889E+03 0.10513947E+05 13.008152 8.955561 -0.555744 1.793005 0.999417 27.595730 88.385121 0.365848 0.692035 -0.910775 -0.000271 0.000568 0.000251 0.000677 0.000037 0.037150 -0.000290 0.007711 0.004915 -0.034821 -0.004674 0.039495 18.308115 24.778501 0.006308 -4.835309 16.411974 -0.000350 13.733871 -0.000004 76 Al 1.637616 12.378929 3.350304 1.726297 39.697840 0.43335225E+03 0.10474400E+05 12.977894 8.937550 -0.552245 1.795088 0.999330 27.526864 88.073934 0.366599 0.691237 -0.911200 -0.000091 0.000112 -0.000463 0.000485 -0.000062 -0.037839 -0.000347 0.008161 0.003440 -0.035533 -0.004652 0.040185 18.262023 24.711955 -0.003300 4.819496 16.372648 0.003238 13.701466 -0.000004 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -0.000310 The total net atomic charge of the unit cell is -0.000002 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= 117895 The rms potential error without charges in kcal/mol is= 1.13301 The rms potential error with partial charges in kcal/mol is= 0.32639 The RRMSE value at monopole order= 0.28808 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.30201 The RRMSE value at monopole order with cloud penetration is= 0.26656 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.34765 The RRMSE value at dipole order= 0.30684 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.33318 The RRMSE value at dipole order with cloud penetration= 0.29407 ****************************************************** 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.