106 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 18.301400 0.000000 0.000000 }, { 9.150700 15.849477 0.000000 }, { 9.150700 5.283159 14.943031 }] Zn 9.150700 7.125925 3.084242 0.971711 Zn 10.746582 4.361776 3.084242 0.971707 Zn 7.554818 4.361776 3.084242 0.971710 Zn 9.150700 5.283159 5.690306 0.971711 Zn 25.856218 16.770860 11.858789 0.971708 Zn 27.452100 14.006711 11.858789 0.971711 Zn 29.047982 16.770860 11.858789 0.971710 Zn 27.452100 15.849477 9.252725 0.971711 H 6.507978 9.222282 0.724737 0.113741 H 13.883442 2.550709 5.040284 0.113740 H 4.417958 5.602262 0.724737 0.113739 H 11.793422 3.757383 8.453273 0.113740 H 4.417958 2.550709 5.040284 0.113738 H 13.883442 5.602262 0.724737 0.113740 H 6.507978 3.757383 8.453273 0.113741 H 11.793422 9.222282 0.724737 0.113740 H 9.150700 8.334712 8.453273 0.113740 H 11.240720 1.024933 0.724737 0.113740 H 9.150700 10.748059 5.040284 0.113740 H 7.060680 1.024933 0.724737 0.113737 H 25.362080 20.107703 14.218294 0.113738 H 27.452100 10.384577 9.902747 0.113739 H 29.542120 20.107703 14.218294 0.113736 H 27.452100 12.797924 6.489758 0.113739 H 32.184842 18.581927 9.902747 0.113737 H 24.809378 11.910354 14.218294 0.113739 H 30.094822 17.375253 6.489758 0.113740 H 22.719358 15.530374 14.218294 0.113738 H 24.809378 17.375253 6.489758 0.113739 H 30.094822 11.910354 14.218294 0.113740 H 22.719358 18.581927 9.902747 0.113738 H 32.184842 15.530374 14.218294 0.113737 C 5.658793 8.685513 0.394496 -0.087574 C 13.843179 2.573955 6.096757 -0.087577 C 4.458221 6.606062 0.394496 -0.087577 C 12.642607 3.267106 8.057282 -0.087575 C 4.458221 2.573955 6.096757 -0.087577 C 13.843179 6.606062 0.394496 -0.087577 C 5.658793 3.267106 8.057282 -0.087574 C 12.642607 8.685513 0.394496 -0.087575 C 9.150700 9.315266 8.057282 -0.087572 C 10.351272 0.557902 0.394496 -0.087573 C 9.150700 10.701567 6.096757 -0.087572 C 7.950128 0.557902 0.394496 -0.087574 C 26.251528 20.574734 14.548535 -0.087553 C 27.452100 10.431069 8.846274 -0.087552 C 28.652672 20.574734 14.548535 -0.087553 C 27.452100 11.817370 6.885749 -0.087552 C 32.144579 18.558681 8.846274 -0.087557 C 23.960193 12.447123 14.548535 -0.087555 C 30.944007 17.865530 6.885749 -0.087554 C 22.759621 14.526574 14.548535 -0.087557 C 23.960193 17.865530 6.885749 -0.087555 C 30.944007 12.447123 14.548535 -0.087554 C 22.759621 18.558681 8.846274 -0.087557 C 32.144579 14.526574 14.548535 -0.087557 C 6.597655 6.757160 1.651205 0.617722 C 5.569116 7.350987 0.811407 -0.034196 C 11.703745 3.809158 5.820311 0.617722 C 12.732284 3.215331 6.660109 -0.034196 C 6.597655 3.809158 5.820311 0.617722 C 5.569116 3.215331 6.660109 -0.034196 C 11.703745 6.757160 1.651205 0.617722 C 12.732284 7.350987 0.811407 -0.034196 C 9.150700 8.231162 5.820311 0.617712 C 9.150700 9.418816 6.660109 -0.034196 C 9.150700 2.335156 1.651205 0.617719 C 9.150700 1.147502 0.811407 -0.034192 C 27.452100 18.797480 13.291826 0.617719 C 27.452100 19.985134 14.131624 -0.034197 C 27.452100 12.901474 9.122720 0.617712 C 27.452100 11.713820 8.282922 -0.034201 C 30.005145 17.323478 9.122720 0.617722 C 31.033684 17.917305 8.282922 -0.034201 C 24.899055 14.375476 13.291826 0.617722 C 23.870516 13.781649 14.131624 -0.034201 C 24.899055 17.323478 9.122720 0.617722 C 23.870516 17.917305 8.282922 -0.034201 C 30.005145 14.375476 13.291826 0.617722 C 31.033684 13.781649 14.131624 -0.034201 O 9.150700 5.283159 3.735758 -1.039169 O 27.452100 15.849477 11.207273 -1.039169 O 7.578610 7.492576 1.991906 -0.555241 O 11.850157 3.724627 4.559119 -0.555241 O 6.451244 5.539921 1.991906 -0.555243 O 10.722790 4.375512 6.400100 -0.555243 O 6.451244 3.724627 4.559119 -0.555243 O 11.850156 5.539921 1.991906 -0.555241 O 7.578610 4.375512 6.400100 -0.555241 O 10.722790 7.492576 1.991906 -0.555243 O 9.150700 7.098452 6.400100 -0.555236 O 10.278066 2.816980 1.991906 -0.555241 O 9.150700 8.400223 4.559119 -0.555236 O 8.023334 2.816980 1.991906 -0.555245 O 26.324734 18.315656 12.951125 -0.555241 O 27.452100 12.732413 10.383912 -0.555236 O 28.579466 18.315656 12.951125 -0.555245 O 27.452100 14.034184 8.542931 -0.555236 O 30.151557 17.408009 10.383912 -0.555243 O 25.880010 13.640060 12.951125 -0.555243 O 29.024190 16.757124 8.542931 -0.555241 O 24.752643 15.592715 12.951125 -0.555241 O 25.880010 16.757124 8.542931 -0.555243 O 29.024190 13.640060 12.951125 -0.555241 O 24.752643 17.408009 10.383912 -0.555241 O 30.151557 15.592715 12.951125 -0.555243 The following XYZ coordinates are in angstroms. Other properties are in atomic units. The sperically averaged electron density of each atom fit to a function of the form exp(a - br) eigen_1, eigen_2 and eigen_3 are the three eigenvalues of traceless quadrupole moment tensor atom number atomic symbol X Y Z net charge C6 coefficient C8 coefficient C10 coefficient fluctuating dipole atomic polarizability isotropic forcefield polarizability a b squared Pearson coefficient wp_QDO m_QDO q_QDO dipole_x dipole_y dipole_z dipole Qxy Qxz Qyz Q(x^2-y^2) Q(3z^2 - R^2) eigen_1 eigen_2 eigen_3 static polarizability alpha(xx) alpha(xy) alpha(xz) alpha(yy) alpha(yz) alpha(zz) atomic spin moment 1 Zn 9.150700 7.125925 3.084242 0.971711 89.075158 0.17033145E+04 0.53126024E+05 16.607283 13.750889 0.068126 1.898282 0.998561 44.990148 122.972117 0.471732 0.416292 -1.128652 -0.000000 0.049767 -0.017596 0.052786 -0.000007 -0.000005 -0.055693 -0.157528 -0.118124 -0.059080 -0.059062 0.118143 20.998111 22.961351 0.000087 -0.000153 17.725965 1.851166 22.307018 0.000001 2 Zn 10.746582 4.361776 3.084242 0.971707 89.075139 0.17033102E+04 0.53125857E+05 16.607284 13.750871 0.068172 1.898296 0.998561 44.990100 122.971964 0.471733 0.416292 -1.128652 0.043100 -0.024883 -0.017595 0.052786 -0.068211 -0.048233 0.027843 0.078748 -0.118126 -0.059075 -0.059063 0.118139 20.998140 19.034898 2.267069 1.603063 21.652477 -0.925699 22.307046 0.000001 3 Zn 7.554818 4.361776 3.084242 0.971710 89.076672 0.17033239E+04 0.53126464E+05 16.607555 13.750977 0.068159 1.898293 0.998561 44.990268 122.973192 0.471728 0.416295 -1.128648 -0.043103 -0.024884 -0.017596 0.052789 0.068200 0.048225 0.027845 0.078752 -0.118132 -0.059066 -0.059062 0.118128 20.998649 19.035254 -2.267134 -1.603111 21.653110 -0.925552 22.307581 0.000001 4 Zn 9.150700 5.283159 5.690306 0.971711 89.075164 0.17033141E+04 0.53126007E+05 16.607283 13.750887 0.068126 1.898282 0.998561 44.990147 122.972111 0.471732 0.416292 -1.128652 -0.000000 -0.000000 0.052786 0.052786 -0.000007 -0.000005 -0.000003 -0.000011 0.354426 -0.059077 -0.059065 0.118142 20.998114 22.961357 -0.000115 0.000133 22.961541 0.000111 17.071444 0.000001 5 Zn 25.856218 16.770860 11.858789 0.971708 89.075093 0.17033092E+04 0.53125818E+05 16.607278 13.750866 0.068173 1.898296 0.998561 44.990088 122.971916 0.471733 0.416292 -1.128652 -0.043100 0.024883 0.017595 0.052786 -0.068211 -0.048233 0.027843 0.078748 -0.118126 -0.059075 -0.059063 0.118139 20.998130 19.034887 2.267073 1.603067 21.652466 -0.925696 22.307038 0.000001 6 Zn 27.452100 14.006711 11.858789 0.971711 89.075120 0.17033133E+04 0.53125975E+05 16.607277 13.750883 0.068127 1.898282 0.998561 44.990135 122.972064 0.471733 0.416292 -1.128652 0.000000 -0.049767 0.017596 0.052786 -0.000007 -0.000005 -0.055693 -0.157528 -0.118124 -0.059080 -0.059062 0.118143 20.998104 22.961348 0.000087 -0.000154 17.725951 1.851170 22.307014 0.000001 7 Zn 29.047982 16.770860 11.858789 0.971710 89.076618 0.17033230E+04 0.53126429E+05 16.607548 13.750972 0.068160 1.898293 0.998561 44.990256 122.973140 0.471728 0.416295 -1.128648 0.043103 0.024884 0.017596 0.052789 0.068200 0.048225 0.027845 0.078752 -0.118131 -0.059066 -0.059062 0.118128 20.998636 19.035245 -2.267138 -1.603115 21.653098 -0.925546 22.307565 0.000001 8 Zn 27.452100 15.849477 9.252725 0.971711 89.075124 0.17033129E+04 0.53125960E+05 16.607277 13.750881 0.068127 1.898282 0.998561 44.990135 122.972061 0.471733 0.416292 -1.128652 0.000000 0.000000 -0.052786 0.052786 -0.000007 -0.000005 -0.000003 -0.000011 0.354426 -0.059077 -0.059065 0.118142 20.998106 22.961353 -0.000115 0.000133 22.961537 0.000111 17.071427 0.000001 9 H 6.507978 9.222282 0.724737 0.113741 1.698421 0.13414045E+02 0.14580613E+03 2.131289 1.973151 -1.277055 2.243836 0.997020 3.682342 9.919360 0.517724 1.088409 -0.758707 0.040103 0.023975 0.016081 0.049413 0.014297 0.008940 -0.001557 -0.006308 -0.039968 -0.019347 -0.002536 0.021883 2.225178 2.721323 0.361748 0.540688 2.022750 0.082500 1.931462 -0.000002 10 H 13.883442 2.550709 5.040284 0.113740 1.698944 0.13419053E+02 0.14587460E+03 2.131797 1.973580 -1.277105 2.243813 0.997019 3.682564 9.920530 0.517642 1.088476 -0.758693 0.000710 -0.000412 -0.049405 0.049412 -0.008781 -0.007374 0.004261 0.010138 0.055261 -0.019349 -0.002533 0.021882 2.225735 1.884536 -0.147045 0.181038 1.714745 -0.104523 3.077922 -0.000002 11 H 4.417958 5.602262 0.724737 0.113739 1.699021 0.13419837E+02 0.14588620E+03 2.131914 1.973676 -1.277118 2.243807 0.997019 3.682709 9.921235 0.517611 1.088518 -0.758681 -0.000711 -0.046715 0.016081 0.049411 0.009881 0.005821 -0.006964 -0.021601 -0.039969 -0.019350 -0.002531 0.021881 2.225864 1.884636 -0.121680 0.199000 2.860950 -0.509747 1.932008 -0.000002 12 H 11.793422 3.757383 8.453273 0.113740 1.698879 0.13418419E+02 0.14586579E+03 2.131730 1.973523 -1.277078 2.243826 0.997020 3.682506 9.920266 0.517654 1.088465 -0.758696 -0.040103 0.023151 0.017243 0.049412 -0.013193 -0.010500 0.006059 0.015244 0.024673 -0.019349 -0.002534 0.021883 2.225661 2.721973 -0.630565 -0.160878 1.993864 0.092883 1.961145 -0.000002 13 H 4.417958 2.550709 5.040284 0.113738 1.699022 0.13419849E+02 0.14588635E+03 2.131914 1.973677 -1.277118 2.243807 0.997019 3.682710 9.921236 0.517611 1.088518 -0.758681 -0.000711 -0.000411 -0.049404 0.049411 0.008782 0.007376 0.004258 0.010141 0.055257 -0.019350 -0.002531 0.021881 2.225865 1.884636 0.147059 -0.181055 1.714828 -0.104532 3.078131 -0.000002 14 H 13.883442 5.602262 0.724737 0.113740 1.698943 0.13419038E+02 0.14587440E+03 2.131796 1.973579 -1.277105 2.243813 0.997019 3.682563 9.920527 0.517642 1.088476 -0.758693 0.000710 -0.046717 0.016080 0.049412 -0.009879 -0.005821 -0.006962 -0.021606 -0.039973 -0.019349 -0.002533 0.021882 2.225734 1.884535 0.121669 -0.198981 2.860759 -0.509701 1.931906 -0.000002 15 H 6.507978 3.757383 8.453273 0.113741 1.698421 0.13414047E+02 0.14580616E+03 2.131289 1.973151 -1.277055 2.243836 0.997020 3.682342 9.919360 0.517724 1.088409 -0.758707 0.040103 0.023153 0.017244 0.049413 0.013194 0.010499 0.006061 0.015237 0.024668 -0.019347 -0.002536 0.021883 2.225178 2.721322 0.630348 0.160831 1.993460 0.092856 1.960753 -0.000002 16 H 11.793422 9.222282 0.724737 0.113740 1.698880 0.13418426E+02 0.14586590E+03 2.131732 1.973524 -1.277078 2.243826 0.997020 3.682506 9.920270 0.517654 1.088466 -0.758696 -0.040103 0.023974 0.016080 0.049412 -0.014297 -0.008939 -0.001560 -0.006306 -0.039974 -0.019349 -0.002534 0.021883 2.225663 2.721976 -0.361866 -0.540877 2.023162 0.082524 1.931849 -0.000002 17 H 9.150700 8.334712 8.453273 0.113740 1.699018 0.13419789E+02 0.14588520E+03 2.131911 1.973676 -1.277185 2.243781 0.997018 3.682575 9.920783 0.517611 1.088522 -0.758682 -0.000001 -0.046306 0.017243 0.049412 0.000003 -0.000002 -0.012121 -0.030474 0.024676 -0.019350 -0.002532 0.021882 2.225858 1.629919 -0.000001 -0.000000 3.086351 -0.185789 1.961305 -0.000002 18 H 11.240720 1.024933 0.724737 0.113740 1.698485 0.13414675E+02 0.14581491E+03 2.131359 1.973209 -1.277065 2.243832 0.997020 3.682397 9.919623 0.517710 1.088422 -0.758704 0.040814 0.022743 0.016081 0.049413 0.004416 0.003122 0.008521 0.027915 -0.039966 -0.019347 -0.002535 0.021882 2.225254 2.510766 0.483390 0.341808 2.233474 0.427024 1.931523 -0.000002 19 H 9.150700 10.748059 5.040284 0.113740 1.699018 0.13419786E+02 0.14588517E+03 2.131911 1.973676 -1.277184 2.243781 0.997018 3.682574 9.920779 0.517611 1.088522 -0.758682 -0.000001 0.000821 -0.049405 0.049412 -0.000001 0.000004 -0.008516 -0.020279 0.055262 -0.019350 -0.002532 0.021882 2.225858 1.629919 -0.000001 -0.000001 1.969534 0.209065 3.078121 -0.000002 20 H 7.060680 1.024933 0.724737 0.113737 1.699023 0.13419853E+02 0.14588643E+03 2.131917 1.973679 -1.277101 2.243815 0.997020 3.682708 9.921239 0.517609 1.088521 -0.758680 -0.040813 0.022742 0.016081 0.049411 -0.004413 -0.003121 0.008523 0.027915 -0.039969 -0.019350 -0.002531 0.021881 2.225868 2.511497 -0.483598 -0.341955 2.234097 0.427214 1.932011 -0.000002 21 H 25.362080 20.107703 14.218294 0.113738 1.698511 0.13414912E+02 0.14581810E+03 2.131379 1.973225 -1.277073 2.243826 0.997020 3.682420 9.919699 0.517709 1.088421 -0.758704 -0.040814 -0.022743 -0.016081 0.049413 0.004416 0.003122 0.008521 0.027916 -0.039967 -0.019348 -0.002534 0.021882 2.225277 2.510795 0.483401 0.341816 2.233496 0.427031 1.931540 -0.000002 22 H 27.452100 10.384577 9.902747 0.113739 1.699044 0.13420024E+02 0.14588837E+03 2.131932 1.973692 -1.277193 2.243776 0.997018 3.682596 9.920855 0.517609 1.088521 -0.758682 0.000001 -0.000821 0.049405 0.049412 -0.000001 0.000004 -0.008516 -0.020279 0.055263 -0.019350 -0.002532 0.021882 2.225881 1.629931 -0.000001 -0.000001 1.969550 0.209069 3.078163 -0.000002 23 H 29.542120 20.107703 14.218294 0.113736 1.699048 0.13420085E+02 0.14588957E+03 2.131937 1.973695 -1.277109 2.243809 0.997020 3.682730 9.921314 0.517608 1.088519 -0.758681 0.040813 -0.022742 -0.016081 0.049411 -0.004413 -0.003121 0.008523 0.027915 -0.039969 -0.019350 -0.002531 0.021881 2.225891 2.511526 -0.483608 -0.341963 2.234119 0.427222 1.932028 -0.000002 24 H 27.452100 12.797924 6.489758 0.113739 1.699045 0.13420027E+02 0.14588842E+03 2.131932 1.973692 -1.277193 2.243775 0.997018 3.682598 9.920861 0.517609 1.088521 -0.758682 0.000001 0.046306 -0.017243 0.049412 0.000003 -0.000002 -0.012121 -0.030475 0.024677 -0.019350 -0.002532 0.021882 2.225882 1.629931 -0.000001 -0.000000 3.086392 -0.185794 1.961322 -0.000002 25 H 32.184842 18.581927 9.902747 0.113737 1.699049 0.13420091E+02 0.14588961E+03 2.131935 1.973693 -1.277127 2.243801 0.997019 3.682733 9.921315 0.517609 1.088517 -0.758681 0.000711 0.000411 0.049404 0.049411 0.008782 0.007376 0.004258 0.010141 0.055258 -0.019350 -0.002531 0.021882 2.225889 1.884652 0.147061 -0.181058 1.714841 -0.104534 3.078173 -0.000002 26 H 24.809378 11.910354 14.218294 0.113739 1.698905 0.13418654E+02 0.14586896E+03 2.131750 1.973539 -1.277086 2.243820 0.997020 3.682529 9.920343 0.517653 1.088463 -0.758697 0.040103 -0.023974 -0.016080 0.049412 -0.014297 -0.008939 -0.001560 -0.006306 -0.039975 -0.019349 -0.002534 0.021883 2.225683 2.722006 -0.361873 -0.540887 2.023179 0.082527 1.931865 -0.000002 27 H 30.094822 17.375253 6.489758 0.113740 1.698447 0.13414279E+02 0.14580929E+03 2.131309 1.973166 -1.277064 2.243831 0.997020 3.682364 9.919434 0.517722 1.088407 -0.758708 -0.040103 -0.023153 -0.017244 0.049413 0.013195 0.010500 0.006061 0.015238 0.024669 -0.019348 -0.002536 0.021884 2.225201 2.721355 0.630361 0.160835 1.993478 0.092858 1.960769 -0.000002 28 H 22.719358 15.530374 14.218294 0.113738 1.698971 0.13419291E+02 0.14587782E+03 2.131819 1.973597 -1.277114 2.243807 0.997019 3.682587 9.920610 0.517640 1.088475 -0.758693 -0.000710 0.046717 -0.016080 0.049412 -0.009879 -0.005821 -0.006963 -0.021607 -0.039974 -0.019350 -0.002533 0.021882 2.225759 1.884552 0.121672 -0.198984 2.860799 -0.509712 1.931924 -0.000002 29 H 24.809378 17.375253 6.489758 0.113739 1.698906 0.13418664E+02 0.14586911E+03 2.131752 1.973540 -1.277086 2.243820 0.997020 3.682529 9.920346 0.517652 1.088464 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0.14588945E+03 2.131934 1.973692 -1.277127 2.243801 0.997019 3.682733 9.921314 0.517609 1.088517 -0.758681 0.000711 0.046716 -0.016081 0.049411 0.009881 0.005821 -0.006964 -0.021602 -0.039970 -0.019350 -0.002531 0.021882 2.225888 1.884651 -0.121683 0.199003 2.860987 -0.509758 1.932025 -0.000002 33 C 5.658793 8.685513 0.394496 -0.087574 38.768663 0.44128109E+03 0.10387888E+05 9.879877 6.953864 0.071503 1.990891 0.999575 29.235557 83.434760 0.633178 0.410930 -1.070343 -0.025643 -0.019523 -0.008802 0.033410 0.018340 -0.008326 0.016417 0.011667 -0.004127 -0.030112 0.009527 0.020585 13.072503 15.425582 -3.592705 7.511721 12.297795 -4.697770 11.494133 -0.000000 34 C 13.843179 2.573955 6.096757 -0.087577 38.768984 0.44128065E+03 0.10387905E+05 9.879954 6.953862 0.071506 1.990892 0.999575 29.235854 83.436512 0.633176 0.410931 -1.070340 -0.004086 0.002358 0.033077 0.033412 0.015954 -0.010008 0.005780 -0.018422 0.053396 -0.030109 0.009522 0.020587 13.072605 16.190803 -6.326372 5.578698 8.885794 -3.220880 14.141218 0.000000 35 C 4.458221 6.606062 0.394496 -0.087577 38.768902 0.44128140E+03 0.10387944E+05 9.879973 6.953895 0.071499 1.990890 0.999575 29.235946 83.437303 0.633170 0.410934 -1.070336 0.004086 0.031972 -0.008802 0.033412 0.004116 -0.018379 -0.001002 -0.037596 -0.004128 -0.030110 0.009525 0.020584 13.072606 16.190557 -3.150965 7.823982 11.533120 -4.156900 11.494142 -0.000000 36 C 12.642607 3.267106 8.057282 -0.087575 38.768846 0.44127917E+03 0.10387856E+05 9.879925 6.953848 0.071503 1.990892 0.999575 29.235774 83.436103 0.633177 0.410930 -1.070341 0.025644 -0.014808 -0.015473 0.033411 0.001735 -0.020068 0.011583 -0.001997 -0.045136 -0.030112 0.009524 0.020588 13.072566 15.425934 -5.884780 5.890928 8.630830 -3.401148 15.160933 -0.000001 37 C 4.458221 2.573955 6.096757 -0.087577 38.768938 0.44128188E+03 0.10387958E+05 9.879979 6.953899 0.071499 1.990890 0.999575 29.235950 83.437318 0.633170 0.410934 -1.070336 0.004086 0.002359 0.033077 0.033412 -0.015956 0.010007 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6.096757 -0.087572 38.768585 0.44127389E+03 0.10387705E+05 9.879867 6.953781 0.071448 1.990875 0.999575 29.235713 83.435907 0.633184 0.410927 -1.070342 -0.000001 -0.004716 0.033074 0.033409 -0.000001 0.000002 -0.011557 0.036842 0.053397 -0.030109 0.009522 0.020587 13.072494 5.233189 -0.000020 -0.000014 19.843159 6.441643 14.141134 0.000000 44 C 7.950128 0.557902 0.394496 -0.087574 38.768818 0.44127964E+03 0.10387894E+05 9.879977 6.953892 0.071500 1.990891 0.999575 29.235849 83.437058 0.633168 0.410935 -1.070335 0.029731 -0.012448 -0.008802 0.033412 -0.014222 -0.010056 -0.015418 0.025927 -0.004123 -0.030111 0.009528 0.020583 13.072623 9.968676 0.441279 0.312032 17.755041 8.854235 11.494153 -0.000000 45 C 26.251528 20.574734 14.548535 -0.087553 38.767955 0.44127073E+03 0.10387585E+05 9.879757 6.953775 0.071532 1.990905 0.999575 29.235250 83.433701 0.633183 0.410930 -1.070344 0.029730 0.012447 0.008802 0.033410 0.014220 0.010055 -0.015418 0.025928 -0.004125 -0.030110 0.009527 0.020583 13.072337 9.968291 -0.441898 -0.312470 17.754753 8.854089 11.493968 -0.000000 46 C 27.452100 10.431069 8.846274 -0.087552 38.767879 0.44126443E+03 0.10387421E+05 9.879724 6.953685 0.071472 1.990886 0.999575 29.235429 83.434708 0.633191 0.410925 -1.070345 0.000001 0.004716 -0.033075 0.033409 -0.000001 0.000002 -0.011556 0.036840 0.053397 -0.030107 0.009520 0.020587 13.072288 5.233117 -0.000020 -0.000014 19.842796 6.441519 14.140951 0.000000 47 C 28.652672 20.574734 14.548535 -0.087553 38.768108 0.44127014E+03 0.10387610E+05 9.879834 6.953796 0.071525 1.990902 0.999575 29.235563 83.435853 0.633176 0.410933 -1.070337 -0.029731 0.012448 0.008802 0.033412 -0.014222 -0.010056 -0.015417 0.025926 -0.004124 -0.030110 0.009527 0.020583 13.072417 9.968549 0.441243 0.312007 17.754737 8.854071 11.493965 0.000000 48 C 27.452100 11.817370 6.885749 -0.087552 38.767864 0.44126426E+03 0.10387416E+05 9.879721 6.953684 0.071472 1.990886 0.999575 29.235435 83.434733 0.633191 0.410925 -1.070345 0.000001 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0.10387594E+05 9.879728 6.953766 0.071529 1.990903 0.999575 29.235264 83.433526 0.633186 0.410928 -1.070345 0.025644 0.014807 0.015472 0.033410 -0.001736 0.020065 0.011583 -0.002002 -0.045136 -0.030111 0.009526 0.020585 13.072288 15.425341 5.884455 -5.891000 8.630566 -3.401172 15.160956 -0.000000 52 C 22.759621 14.526574 14.548535 -0.087557 38.768245 0.44127071E+03 0.10387607E+05 9.879806 6.953764 0.071531 1.990903 0.999575 29.235566 83.435307 0.633184 0.410928 -1.070342 0.004086 -0.031971 0.008803 0.033412 -0.004117 0.018376 -0.001001 -0.037599 -0.004137 -0.030108 0.009521 0.020587 13.072392 16.190503 3.150798 -7.823967 11.532689 -4.156689 11.493985 -0.000000 53 C 23.960193 17.865530 6.885749 -0.087555 38.768130 0.44126958E+03 0.10387569E+05 9.879780 6.953751 0.071528 1.990903 0.999575 29.235486 83.434888 0.633185 0.410928 -1.070343 -0.025644 0.014809 0.015473 0.033412 0.001734 -0.020067 0.011582 -0.001996 -0.045134 -0.030111 0.009523 0.020588 13.072357 15.425704 -5.884690 5.890794 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6.181446 -2.510603 17.717493 0.000002 100 O 25.880010 13.640060 12.951125 -0.555243 34.932210 0.46380062E+03 0.10702389E+05 8.388183 6.511276 0.577284 2.244258 0.998361 26.676453 67.808581 0.774327 0.342793 -1.156841 -0.019630 0.003184 0.010898 0.022677 -0.041635 0.005151 0.046919 0.076237 0.005522 -0.081977 0.021578 0.060399 10.667668 16.238069 -1.151472 -6.340760 6.724227 0.172924 9.040707 0.000002 101 O 29.024190 16.757124 8.542931 -0.555241 34.930180 0.46377112E+03 0.10701513E+05 8.387761 6.510991 0.577297 2.244263 0.998361 26.676137 67.806639 0.774360 0.342785 -1.156851 0.019630 0.011335 -0.000631 0.022676 0.009014 0.040967 0.023649 0.010409 -0.191957 -0.081975 0.021584 0.060391 10.667049 16.237101 6.361488 -1.027739 8.891497 -0.593365 6.872550 0.000002 102 O 24.752643 15.592715 12.951125 -0.555241 34.932642 0.46380659E+03 0.10702569E+05 8.388284 6.511343 0.577283 2.244259 0.998361 26.676483 67.808947 0.774318 0.342796 -1.156838 -0.007057 -0.018592 0.010895 0.022676 0.012197 0.043213 -0.019002 -0.110229 0.005526 -0.081980 0.021582 0.060399 10.667820 8.105613 3.543960 -3.020696 14.857010 -5.577816 9.040837 0.000002 103 O 25.880010 16.757124 8.542931 -0.555243 34.932201 0.46380031E+03 0.10702380E+05 8.388181 6.511273 0.577285 2.244258 0.998361 26.676452 67.808576 0.774327 0.342793 -1.156841 -0.019630 0.011336 -0.000630 0.022677 -0.009022 -0.040971 0.023646 0.010409 -0.191963 -0.081977 0.021578 0.060399 10.667666 16.238070 -6.361949 1.027971 8.892006 -0.593504 6.872921 0.000002 104 O 29.024190 13.640060 12.951125 -0.555241 34.930184 0.46377136E+03 0.10701520E+05 8.387762 6.510993 0.577297 2.244263 0.998361 26.676137 67.806638 0.774360 0.342785 -1.156851 0.019630 0.003183 0.010897 0.022676 0.041628 -0.005157 0.046921 0.076232 0.005513 -0.081975 0.021584 0.060391 10.667048 16.237096 1.151537 6.340246 6.723926 0.172989 9.040123 0.000002 105 O 24.752643 17.408009 10.383912 -0.555241 34.932651 0.46380690E+03 0.10702578E+05 8.388286 6.511345 0.577283 2.244260 0.998361 26.676482 67.808945 0.774318 0.342796 -1.156838 -0.007057 0.004075 -0.021161 0.022676 0.044807 -0.002905 0.001673 -0.051751 0.180958 -0.081980 0.021582 0.060398 10.667822 8.105616 -1.666619 4.348178 6.181203 -2.510452 17.716646 0.000002 106 O 30.151557 15.592715 12.951125 -0.555243 34.934097 0.46382685E+03 0.10703178E+05 8.388605 6.511551 0.577204 2.244233 0.998360 26.676827 67.810772 0.774292 0.342803 -1.156829 0.007057 -0.018594 0.010895 0.022677 -0.012205 -0.043215 -0.019006 -0.110229 0.005514 -0.081985 0.021582 0.060403 10.668317 8.106019 -3.544220 3.020908 14.857693 -5.578121 9.041240 0.000002 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000025 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= 854138 The rms potential error without charges in kcal/mol is= 1.83121 The rms potential error with partial charges in kcal/mol is= 0.51620 The RRMSE value at monopole order= 0.28189 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.51853 The RRMSE value at monopole order with cloud penetration is= 0.28316 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.28172 The RRMSE value at dipole order= 0.15384 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.27017 The RRMSE value at dipole order with cloud penetration= 0.14754 ****************************************************** 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.