232 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 16.644000 0.000000 0.000000 }, { 0.000000 17.615000 0.000000 }, { 0.000000 -0.648401 19.649305 }] Zn 14.880402 16.214720 10.021539 0.817754 Zn 6.558402 9.559379 9.627766 0.817759 Zn 1.763598 0.751879 9.627766 0.817730 Zn 10.085598 7.407220 10.021539 0.817771 H 15.653682 14.009299 14.516907 0.143924 H 15.345768 14.047445 5.460542 0.146220 H 1.922382 10.897235 9.964163 0.134952 H 15.648689 14.253942 12.227763 0.105546 H 14.230620 0.121438 14.843085 0.146946 H 0.372826 12.776248 10.032935 0.135023 H 14.738262 0.355521 5.240470 0.146783 H 1.474658 15.547140 1.330258 0.127448 H 14.298860 0.298161 12.530362 0.104875 H 15.399029 14.227194 7.753616 0.103707 H 1.502953 15.209530 18.660945 0.126259 H 11.788945 16.306681 1.373486 0.129107 H 11.780623 15.784892 18.680594 0.130196 H 14.696652 0.444915 7.549263 0.098731 H 7.331682 11.764800 5.132398 0.143924 H 7.023768 11.726654 14.188763 0.146220 H 10.244382 14.876864 9.685142 0.134952 H 7.326689 11.520157 7.421542 0.105546 H 5.908620 8.037661 4.806220 0.146946 H 8.694826 12.997851 9.616370 0.135023 H 6.416262 7.803578 14.408835 0.146783 H 9.796658 10.226959 18.319047 0.127448 H 5.976860 7.860938 7.118943 0.104875 H 7.077029 11.546905 11.895689 0.103706 H 9.824953 10.564569 0.988360 0.126259 H 3.466945 9.467418 18.275819 0.129107 H 3.458623 9.989207 0.968711 0.130196 H 6.374652 7.714184 12.100042 0.098732 H 0.990318 2.957300 5.132398 0.143924 H 1.298232 2.919154 14.188763 0.146220 H 14.721618 6.069364 9.685142 0.134952 H 0.995311 2.712657 7.421542 0.105547 H 2.413380 16.845161 4.806220 0.146946 H 16.271174 4.190351 9.616370 0.135023 H 1.905738 16.611078 14.408835 0.146783 H 15.169342 1.419459 18.319047 0.127448 H 2.345140 16.668438 7.118943 0.104875 H 1.244971 2.739405 11.895689 0.103707 H 15.141047 1.757069 0.988360 0.126259 H 4.855055 0.659918 18.275819 0.129107 H 4.863377 1.181707 0.968711 0.130196 H 1.947348 16.521684 12.100042 0.098732 H 9.312318 5.201799 14.516907 0.143924 H 9.620232 5.239945 5.460542 0.146220 H 6.399618 2.089735 9.964163 0.134953 H 9.317311 5.446442 12.227763 0.105546 H 10.735380 8.928938 14.843085 0.146946 H 7.949174 3.968748 10.032935 0.135024 H 10.227738 9.163021 5.240470 0.146782 H 6.847342 6.739640 1.330258 0.127447 H 10.667140 9.105661 12.530362 0.104874 H 9.566971 5.419694 7.753616 0.103706 H 6.819047 6.402030 18.660945 0.126260 H 13.177055 7.499181 1.373486 0.129107 H 13.185377 6.977392 18.680594 0.130196 H 10.269348 9.252415 7.549263 0.098731 C 1.925211 14.065055 9.757845 -0.147740 C 16.159660 15.380423 18.446571 -0.064694 C 4.683622 11.328725 9.646237 0.582389 C 15.372398 14.816613 14.126671 -0.216573 C 16.184626 15.550506 16.975624 0.449156 C 15.212616 14.879219 5.877107 -0.210970 C 15.006230 15.997224 5.146349 0.255487 C 2.187022 11.793324 9.872990 -0.126467 C 14.966285 15.867264 14.903212 0.247050 C 16.154666 15.808979 1.562709 -0.062345 C 15.362412 14.972638 12.761438 0.118733 C 13.739622 15.735347 16.979161 0.452026 C 14.538534 17.019153 14.320020 -0.203655 C 1.299896 12.868996 9.912681 -0.125316 C 13.752937 16.104094 1.587467 -0.056604 C 14.964620 15.447734 19.129188 0.026177 C 16.179632 15.732041 3.040140 0.453314 C 14.841455 17.185766 5.747815 -0.206896 C 0.670753 15.715524 0.871643 -0.087596 C 13.749608 16.085364 3.062541 0.467547 C 14.568493 17.108819 12.937299 0.118586 C 3.471938 12.178071 9.690448 -0.107779 C 14.959627 16.003716 0.892668 0.030358 C 15.224267 14.996200 7.243127 0.120022 C 13.761259 15.614126 18.464059 -0.060483 C 0.685733 15.218849 19.125848 -0.080272 C 12.601172 16.253505 0.903082 -0.079637 C 12.591186 15.685057 19.143728 -0.074618 C 14.829804 17.230136 7.125624 0.116223 C 1.313212 15.409995 9.767473 0.611797 C 10.247211 11.709044 9.891460 -0.147735 C 7.837660 10.393676 1.202734 -0.064694 C 13.005622 14.445374 10.003068 0.582391 C 7.050398 10.957486 5.522634 -0.216573 C 7.862626 10.223593 2.673681 0.449155 C 6.890616 10.894880 13.772198 -0.210971 C 6.684230 9.776875 14.502956 0.255486 C 10.509022 13.980775 9.776315 -0.126467 C 6.644285 9.906835 4.746093 0.247049 C 7.832666 9.965120 18.086596 -0.062345 C 7.040412 10.801461 6.887867 0.118733 C 5.417622 10.038752 2.670144 0.452026 C 6.216534 8.754946 5.329285 -0.203656 C 9.621896 12.905103 9.736624 -0.125318 C 5.430937 9.670005 18.061838 -0.056604 C 6.642620 10.326365 0.520117 0.026177 C 7.857632 10.042058 16.609165 0.453314 C 6.519455 8.588333 13.901490 -0.206896 C 8.992753 10.058575 18.777662 -0.087597 C 5.427608 9.688735 16.586764 0.467546 C 6.246493 8.665280 6.712006 0.118586 C 11.793938 13.596028 9.958857 -0.107785 C 6.637627 9.770383 18.756637 0.030358 C 6.902267 10.777899 12.406178 0.120022 C 5.439259 10.159973 1.185246 -0.060484 C 9.007733 10.555250 0.523457 -0.080271 C 4.279172 9.520594 18.746223 -0.079637 C 4.269186 10.089042 0.505577 -0.074618 C 6.507804 8.543963 12.523681 0.116224 C 9.635212 10.364104 9.881832 0.611797 C 14.718789 2.901544 9.891460 -0.147744 C 0.484340 1.586176 1.202734 -0.064695 C 11.960378 5.637874 10.003068 0.582387 C 1.271602 2.149986 5.522634 -0.216572 C 0.459374 1.416093 2.673681 0.449156 C 1.431384 2.087380 13.772198 -0.210969 C 1.637770 0.969375 14.502956 0.255488 C 14.456978 5.173275 9.776315 -0.126470 C 1.677715 1.099335 4.746093 0.247051 C 0.489334 1.157620 18.086596 -0.062345 C 1.281588 1.993961 6.887867 0.118731 C 2.904378 1.231252 2.670144 0.452026 C 2.105466 -0.052554 5.329285 -0.203654 C 15.344104 4.097603 9.736624 -0.125318 C 2.891063 0.862505 18.061838 -0.056604 C 1.679380 1.518865 0.520117 0.026177 C 0.464368 1.234558 16.609165 0.453314 C 1.802545 -0.219167 13.901490 -0.206894 C 15.973247 1.251075 18.777662 -0.087596 C 2.894392 0.881235 16.586764 0.467547 C 2.075507 -0.142220 6.712006 0.118586 C 13.172062 4.788528 9.958857 -0.107774 C 1.684373 0.962883 18.756637 0.030358 C 1.419733 1.970399 12.406178 0.120020 C 2.882741 1.352473 1.185246 -0.060484 C 15.958267 1.747750 0.523457 -0.080271 C 4.042828 0.713094 18.746223 -0.079637 C 4.052814 1.281542 0.505577 -0.074618 C 1.814196 -0.263537 12.523681 0.116224 C 15.330788 1.556604 9.881832 0.611797 C 6.396789 5.257555 9.757845 -0.147729 C 8.806340 6.572923 18.446571 -0.064694 C 3.638378 2.521225 9.646237 0.582394 C 9.593602 6.009113 14.126671 -0.216574 C 8.781374 6.743006 16.975624 0.449156 C 9.753384 6.071719 5.877107 -0.210971 C 9.959770 7.189724 5.146349 0.255485 C 6.134978 2.985824 9.872990 -0.126463 C 9.999715 7.059764 14.903212 0.247048 C 8.811334 7.001479 1.562709 -0.062345 C 9.603588 6.165138 12.761438 0.118734 C 11.226378 6.927847 16.979161 0.452026 C 10.427466 8.211653 14.320020 -0.203656 C 7.022104 4.061496 9.912681 -0.125317 C 11.213063 7.296594 1.587467 -0.056604 C 10.001380 6.640234 19.129188 0.026177 C 8.786368 6.924541 3.040140 0.453314 C 10.124545 8.378266 5.747815 -0.206897 C 7.651247 6.908024 0.871643 -0.087596 C 11.216392 7.277864 3.062541 0.467547 C 10.397507 8.301319 12.937299 0.118586 C 4.850062 3.370571 9.690448 -0.107794 C 10.006373 7.196216 0.892668 0.030358 C 9.741733 6.188700 7.243127 0.120023 C 11.204741 6.806626 18.464059 -0.060484 C 7.636267 6.411349 19.125848 -0.080272 C 12.364828 7.446005 0.903082 -0.079637 C 12.374814 6.877557 19.143728 -0.074619 C 10.136196 8.422636 7.125624 0.116224 C 7.008788 6.602495 9.767473 0.611798 S 3.590777 13.872849 9.561155 0.129343 S 11.912777 11.901250 10.088150 0.129346 S 13.053223 3.093750 10.088150 0.129346 S 4.731223 5.065349 9.561155 0.129345 N 14.999406 16.143276 7.884087 -0.193545 N 14.966618 15.744370 16.342720 -0.232188 N 14.965785 16.094421 12.156436 -0.198500 N 14.969281 15.948642 3.687978 -0.243175 N 6.677406 9.630823 11.765218 -0.193544 N 6.644618 10.029729 3.306585 -0.232188 N 6.643785 9.679678 7.492869 -0.198499 N 6.647281 9.825457 15.961327 -0.243175 N 1.644594 0.823323 11.765218 -0.193542 N 1.677382 1.222229 3.306585 -0.232188 N 1.678215 0.872178 7.492869 -0.198497 N 1.674719 1.017957 15.961327 -0.243175 N 9.966594 7.335776 7.884087 -0.193546 N 9.999382 6.936870 16.342720 -0.232188 N 10.000215 7.286921 12.156436 -0.198501 N 9.996719 7.141142 3.687978 -0.243175 O 0.112347 15.478175 10.039419 -0.575461 O 2.079668 16.383552 9.554671 -0.561113 O 5.779962 11.898396 9.592791 -0.591137 O 0.566395 15.597004 16.340559 -0.442939 O 0.528946 15.519139 3.668132 -0.431751 O 4.557793 10.097212 9.663725 -0.546118 O 12.730996 15.823409 16.338987 -0.421249 O 12.761621 16.199589 3.711361 -0.426842 O 8.434347 10.295924 9.609886 -0.575463 O 10.401668 9.390547 10.094634 -0.561117 O 14.101962 13.875703 10.056514 -0.591149 O 8.888395 10.177095 3.308746 -0.442938 O 8.850946 10.254960 15.981173 -0.431750 O 12.879793 15.676887 9.985580 -0.546122 O 4.408996 9.950690 3.310318 -0.421250 O 4.439621 9.574510 15.937944 -0.426842 O 16.531653 1.488424 9.609886 -0.575460 O 14.564332 0.583047 10.094634 -0.561114 O 10.864038 5.068203 10.056514 -0.591117 O 16.077605 1.369595 3.308746 -0.442939 O 16.115054 1.447460 15.981173 -0.431750 O 12.086207 6.869387 9.985580 -0.546111 O 3.913004 1.143190 3.310318 -0.421250 O 3.882379 0.767010 15.937944 -0.426842 O 8.209653 6.670675 10.039419 -0.575462 O 6.242332 7.576052 9.554671 -0.561118 O 2.542038 3.090896 9.592791 -0.591183 O 7.755605 6.789504 16.340559 -0.442939 O 7.793054 6.711639 3.668132 -0.431751 O 3.764207 1.289712 9.663725 -0.546135 O 12.235004 7.015909 16.338987 -0.421249 O 12.204379 7.392089 3.711361 -0.426842 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 14.880402 16.214720 10.021539 0.817754 116.485849 0.20675101E+04 0.67507392E+05 19.815630 15.148517 0.413457 1.970569 0.997196 48.199509 133.638301 0.450691 0.416221 -1.131685 -0.003130 -0.005254 0.006151 0.008674 -0.052363 0.002048 0.003058 -0.037200 -0.415631 -0.138628 0.013782 0.124846 27.940272 24.842048 6.331803 -0.202860 24.119081 -0.233229 34.859686 0.000013 2 Zn 6.558402 9.559379 9.627766 0.817759 116.485770 0.20675073E+04 0.67507285E+05 19.815633 15.148515 0.413454 1.970569 0.997196 48.199512 133.638326 0.450690 0.416221 -1.131684 -0.003129 0.005254 -0.006151 0.008673 0.052360 -0.002048 0.003058 -0.037200 -0.415631 -0.138628 0.013784 0.124844 27.940285 24.842102 -6.331844 0.202862 24.119070 -0.233229 34.859683 0.000012 3 Zn 1.763598 0.751879 9.627766 0.817730 116.485825 0.20675124E+04 0.67507549E+05 19.815708 15.148590 0.413423 1.970558 0.997196 48.199471 133.638658 0.450686 0.416224 -1.131681 0.003128 0.005251 -0.006151 0.008671 -0.052361 0.002048 0.003057 -0.037199 -0.415633 -0.138628 0.013783 0.124845 27.940354 24.842117 6.331810 -0.202865 24.119150 -0.233232 34.859795 0.000014 4 Zn 10.085598 7.407220 10.021539 0.817771 116.485818 0.20675068E+04 0.67507237E+05 19.815600 15.148483 0.413471 1.970574 0.997196 48.199542 133.638192 0.450692 0.416220 -1.131686 0.003130 -0.005256 0.006152 0.008675 0.052361 -0.002048 0.003058 -0.037200 -0.415630 -0.138627 0.013782 0.124845 27.940254 24.842065 -6.331847 0.202859 24.119055 -0.233229 34.859640 0.000012 5 H 15.653682 14.009299 14.516907 0.143924 1.004330 0.72291063E+01 0.67579288E+02 1.524083 1.472553 -0.834058 2.502533 0.999561 2.961904 7.490609 0.582490 1.124834 -0.749667 0.012313 -0.032759 0.012697 0.037229 -0.009966 -0.001039 -0.002172 -0.023058 0.013371 -0.017604 0.004275 0.013330 1.527708 1.262499 -0.141972 0.083356 1.778896 -0.221430 1.541730 -0.000001 6 H 15.345768 14.047445 5.460542 0.146220 1.003455 0.71712441E+01 0.66879751E+02 1.521903 1.465648 -0.809588 2.515755 0.999673 2.942933 7.425085 0.584668 1.123301 -0.750192 0.006679 -0.033038 -0.014457 0.036677 -0.005923 0.001154 0.002986 -0.027414 0.014855 -0.017543 0.004213 0.013331 1.528550 1.218393 -0.046355 -0.039455 1.835833 0.241711 1.531423 -0.000001 7 H 1.922382 10.897235 9.964163 0.134952 1.138319 0.81241440E+01 0.78509766E+02 1.685584 1.582915 -0.849058 2.490879 0.999340 3.117202 8.121117 0.548013 1.156562 -0.741488 -0.012189 -0.037819 0.003359 0.039876 0.006944 -0.003139 -0.002778 -0.003021 -0.053413 -0.018326 0.001819 0.016507 1.735875 1.540281 0.119490 -0.025944 2.322613 -0.076977 1.344732 -0.000000 8 H 15.648689 14.253942 12.227763 0.105546 1.219939 0.87243382E+01 0.86932519E+02 1.846498 1.695020 -1.019174 2.396743 0.997730 3.457612 9.537988 0.497746 1.234947 -0.720144 0.014723 -0.040679 -0.027401 0.051209 -0.012417 -0.002800 0.002017 -0.028624 0.002003 -0.019466 0.000403 0.019064 1.958978 1.575586 -0.201800 -0.225909 2.055748 0.582979 2.245599 0.000001 9 H 14.230620 0.121438 14.843085 0.146946 1.115983 0.83696951E+01 0.82305182E+02 1.729337 1.659141 -1.042638 2.408933 0.997542 3.221182 8.746278 0.505010 1.233356 -0.722414 -0.015168 0.031503 0.018717 0.039658 -0.014250 -0.003787 0.000593 -0.020422 0.006608 -0.019086 0.002300 0.016785 1.747517 1.481731 -0.159380 -0.109402 1.859654 0.341307 1.901167 -0.000001 10 H 0.372826 12.776248 10.032935 0.135023 1.082307 0.75098192E+01 0.72065629E+02 1.705961 1.576292 -0.837346 2.495810 0.999376 3.238031 8.760723 0.514437 1.240725 -0.719429 -0.042058 -0.005666 0.005107 0.042744 0.004451 -0.003919 -0.002106 0.005268 -0.049237 -0.017063 0.003035 0.014028 1.795877 2.471085 -0.080940 -0.124932 1.517363 0.005209 1.399183 -0.000001 11 H 14.738262 0.355521 5.240470 0.146783 1.095803 0.81637581E+01 0.80084209E+02 1.728721 1.653100 -0.978998 2.434164 0.998347 3.278911 9.002801 0.497405 1.255276 -0.716522 -0.007040 0.032968 -0.018957 0.038675 -0.009534 0.003999 -0.000941 -0.029567 0.007775 -0.019468 0.002870 0.016598 1.758404 1.394104 -0.008607 -0.011836 1.947197 -0.392917 1.933912 -0.000001 12 H 1.474658 15.547140 1.330258 0.127448 1.140700 0.84311164E+01 0.82443814E+02 1.701405 1.621855 -0.903629 2.457579 0.999144 3.208512 8.478348 0.535381 1.169957 -0.737486 0.036457 -0.011061 0.015837 0.041259 -0.006586 0.001120 -0.000930 0.028074 -0.021353 -0.012037 -0.007091 0.019128 1.718308 2.012070 -0.162509 0.332841 1.413368 -0.081104 1.729487 0.000000 13 H 14.298860 0.298161 12.530362 0.104875 1.189660 0.85683891E+01 0.85201290E+02 1.838056 1.697855 -0.871244 2.465700 0.999162 3.432742 9.534945 0.488231 1.261634 -0.714567 -0.016031 0.041669 -0.017051 0.047792 -0.007832 -0.000652 0.003264 -0.022081 -0.006115 -0.012531 -0.002660 0.015191 1.933743 1.498512 -0.253089 0.163232 2.241800 -0.566727 2.060918 0.000000 14 H 15.399029 14.227194 7.753616 0.103707 1.252341 0.90486989E+01 0.90993572E+02 1.884775 1.731415 -0.982372 2.414244 0.998034 3.460126 9.589524 0.490269 1.242359 -0.719049 0.010436 -0.042507 0.025703 0.050758 -0.008238 0.004122 -0.000647 -0.032507 0.000993 -0.019154 0.000954 0.018201 1.999621 1.545362 -0.119040 0.121732 2.223515 -0.635277 2.229987 0.000001 15 H 1.502953 15.209530 18.660945 0.126259 1.171843 0.87745111E+01 0.86882357E+02 1.749479 1.668409 -0.923593 2.449214 0.998772 3.273827 8.777649 0.519977 1.189634 -0.732558 0.038329 -0.002185 -0.016834 0.041919 -0.004617 -0.001806 -0.000176 0.029956 -0.019196 -0.012507 -0.006488 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-0.082821 0.033025 0.049796 10.654290 16.403974 -2.132591 -0.459935 8.593289 -0.003462 6.965608 0.000119 204 O 0.566395 15.597004 16.340559 -0.442939 24.683034 0.37304946E+03 0.81874795E+04 6.633692 5.933696 0.722103 2.314428 0.997870 25.394138 63.846028 0.788509 0.353928 -1.142687 -0.037355 -0.000136 0.005500 0.037758 0.022506 -0.065909 0.020712 -0.093896 -0.191615 -0.114353 0.030050 0.084303 7.031315 7.947836 0.705075 -2.552200 4.642708 -0.587551 8.503399 0.000011 205 O 0.528946 15.519139 3.668132 -0.431751 23.200296 0.34669986E+03 0.74675455E+04 6.311431 5.682673 0.755945 2.327371 0.998442 25.042843 62.277333 0.814140 0.349287 -1.147009 -0.039913 0.008367 -0.007500 0.041464 0.022600 0.063873 -0.005448 -0.100503 -0.220462 -0.115454 0.023107 0.092347 6.614886 7.527580 -0.349653 2.384356 4.487301 -0.337218 7.829776 0.000013 206 O 4.557793 10.097212 9.663725 -0.546118 32.025057 0.47237699E+03 0.11026938E+05 8.084565 6.705741 0.402506 2.176999 0.998413 27.396124 71.654429 0.735028 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0.66058025E+03 0.16780036E+05 10.600543 8.077719 -0.139358 1.995277 0.995050 28.784888 78.708665 0.650962 0.370410 -1.126008 0.020115 0.009505 0.007119 0.023359 0.000590 0.000390 0.007293 0.101267 0.098754 -0.067624 0.033246 0.034378 13.379037 22.317584 3.468325 2.357975 8.747172 0.600119 9.072355 0.000003 210 O 10.401668 9.390547 10.094634 -0.561117 43.456092 0.59793526E+03 0.14820996E+05 10.047232 7.691095 -0.019866 2.049563 0.993623 28.134449 76.092526 0.666085 0.370983 -1.125124 -0.012257 -0.000441 -0.007522 0.014388 -0.061578 -0.010995 -0.009789 -0.048735 0.064122 -0.079034 0.023384 0.055650 12.787215 8.384293 -3.074370 0.829047 21.372023 -1.841592 8.605330 0.000007 211 O 14.101962 13.875703 10.056514 -0.591149 36.559200 0.57110717E+03 0.13983458E+05 8.909766 7.486755 0.349510 2.146073 0.995857 28.687460 76.915705 0.679686 0.368045 -1.128250 -0.017920 0.016310 0.001797 0.024298 -0.036676 -0.000035 -0.001427 0.110459 0.099056 -0.082824 0.033026 0.049798 10.654296 16.403979 2.132593 0.459935 8.593298 -0.003461 6.965611 0.000122 212 O 8.888395 10.177095 3.308746 -0.442938 24.683041 0.37304958E+03 0.81874826E+04 6.633693 5.933697 0.722104 2.314428 0.997870 25.394141 63.846039 0.788509 0.353928 -1.142687 -0.037355 0.000136 -0.005500 0.037758 -0.022506 0.065909 0.020712 -0.093896 -0.191615 -0.114353 0.030050 0.084303 7.031317 7.947837 -0.705075 2.552202 4.642709 -0.587553 8.503406 0.000009 213 O 8.850946 10.254960 15.981173 -0.431750 23.200282 0.34669960E+03 0.74675383E+04 6.311428 5.682670 0.755948 2.327372 0.998442 25.042839 62.277311 0.814140 0.349287 -1.147009 -0.039913 -0.008367 0.007500 0.041464 -0.022600 -0.063873 -0.005448 -0.100504 -0.220461 -0.115454 0.023106 0.092347 6.614882 7.527575 0.349653 -2.384355 4.487298 -0.337216 7.829775 0.000012 214 O 12.879793 15.676887 9.985580 -0.546122 32.024848 0.47237330E+03 0.11026828E+05 8.084528 6.705714 0.402508 2.177002 0.998413 27.396036 71.654092 0.735030 0.356974 -1.137222 0.011102 -0.020521 0.002216 0.023436 0.037966 -0.000252 0.003410 -0.121686 0.019808 -0.075035 0.006454 0.068582 10.125150 9.838009 4.786506 0.074408 14.634597 0.055430 5.902845 0.000049 215 O 4.408996 9.950690 3.310318 -0.421250 21.966681 0.30778800E+03 0.64303746E+04 6.023817 5.284749 0.800703 2.336398 0.999447 24.756867 60.491754 0.861575 0.340274 -1.155366 0.039404 0.002108 -0.004951 0.039769 -0.001664 -0.063549 0.003692 -0.117337 -0.195539 -0.112137 0.020682 0.091455 6.348001 8.254566 -0.174862 -2.134909 3.876446 -0.199467 6.912991 0.000012 216 O 4.439621 9.574510 15.937944 -0.426842 22.046784 0.30840392E+03 0.64502950E+04 6.046674 5.297770 0.805444 2.337854 0.999466 24.799642 60.747211 0.858122 0.341270 -1.153836 0.040612 -0.000653 0.007266 0.041262 -0.015998 0.059589 0.010691 -0.123621 -0.202942 -0.112186 0.014446 0.097741 6.370589 8.220062 -0.046514 2.229379 3.865821 0.085709 7.025886 0.000007 217 O 16.531653 1.488424 9.609886 -0.575460 47.598204 0.66057155E+03 0.16779755E+05 10.600459 8.077660 -0.139356 1.995281 0.995050 28.784706 78.707943 0.650965 0.370410 -1.126009 -0.020116 0.009505 0.007118 0.023359 -0.000590 -0.000390 0.007293 0.101265 0.098748 -0.067623 0.033245 0.034378 13.378924 22.317380 -3.468313 -2.357951 8.747112 0.600117 9.072278 0.000003 218 O 14.564332 0.583047 10.094634 -0.561114 43.455646 0.59792815E+03 0.14820771E+05 10.047157 7.691045 -0.019861 2.049567 0.993623 28.134297 76.091920 0.666088 0.370982 -1.125124 0.012256 -0.000440 -0.007522 0.014387 0.061578 0.010995 -0.009789 -0.048735 0.064119 -0.079033 0.023383 0.055650 12.787112 8.384223 3.074330 -0.829036 21.371847 -1.841575 8.605265 0.000007 219 O 10.864038 5.068203 10.056514 -0.591117 36.559165 0.57110660E+03 0.13983438E+05 8.909743 7.486736 0.349559 2.146086 0.995857 28.687496 76.915747 0.679689 0.368043 -1.128252 0.017926 0.016315 0.001797 0.024305 0.036669 0.000035 -0.001427 0.110453 0.099047 -0.082816 0.033023 0.049792 10.654265 16.403933 -2.132583 -0.459934 8.593268 -0.003462 6.965596 0.000121 220 O 16.077605 1.369595 3.308746 -0.442939 24.683060 0.37304994E+03 0.81874928E+04 6.633698 5.933701 0.722101 2.314427 0.997870 25.394145 63.846065 0.788509 0.353929 -1.142687 0.037355 0.000136 -0.005500 0.037758 0.022506 -0.065909 0.020712 -0.093895 -0.191614 -0.114353 0.030050 0.084303 7.031322 7.947844 0.705076 -2.552205 4.642712 -0.587553 8.503410 0.000007 221 O 16.115054 1.447460 15.981173 -0.431750 23.200286 0.34669966E+03 0.74675397E+04 6.311429 5.682671 0.755948 2.327372 0.998442 25.042840 62.277316 0.814140 0.349287 -1.147009 0.039913 -0.008367 0.007500 0.041464 0.022600 0.063873 -0.005448 -0.100503 -0.220462 -0.115454 0.023106 0.092347 6.614883 7.527577 -0.349653 2.384356 4.487299 -0.337217 7.829774 0.000016 222 O 12.086207 6.869387 9.985580 -0.546111 32.025180 0.47237910E+03 0.11026999E+05 8.084579 6.705750 0.402516 2.177000 0.998413 27.396204 71.654672 0.735028 0.356973 -1.137223 -0.011105 -0.020525 0.002216 0.023442 -0.037968 0.000252 0.003410 -0.121680 0.019803 -0.075033 0.006452 0.068581 10.125227 9.838096 -4.786567 -0.074408 14.634707 0.055431 5.902880 0.000048 223 O 3.913004 1.143190 3.310318 -0.421250 21.966680 0.30778798E+03 0.64303741E+04 6.023817 5.284749 0.800703 2.336398 0.999447 24.756866 60.491751 0.861575 0.340274 -1.155366 -0.039404 0.002107 -0.004951 0.039769 0.001664 0.063549 0.003692 -0.117338 -0.195540 -0.112137 0.020682 0.091455 6.348001 8.254567 0.174862 2.134910 3.876447 -0.199466 6.912990 0.000005 224 O 3.882379 0.767010 15.937944 -0.426842 22.046796 0.30840412E+03 0.64503002E+04 6.046677 5.297772 0.805442 2.337853 0.999466 24.799648 60.747232 0.858121 0.341270 -1.153836 -0.040612 -0.000653 0.007267 0.041263 0.015998 -0.059589 0.010691 -0.123622 -0.202943 -0.112186 0.014445 0.097741 6.370592 8.220066 0.046514 -2.229381 3.865822 0.085709 7.025888 0.000015 225 O 8.209653 6.670675 10.039419 -0.575462 47.598867 0.66058267E+03 0.16780114E+05 10.600562 8.077734 -0.139353 1.995278 0.995050 28.784941 78.708859 0.650961 0.370410 -1.126008 -0.020114 -0.009506 -0.007119 0.023359 0.000589 0.000390 0.007293 0.101267 0.098756 -0.067625 0.033247 0.034378 13.379059 22.317620 3.468324 2.357979 8.747183 0.600119 9.072374 0.000004 226 O 6.242332 7.576052 9.554671 -0.561118 43.455905 0.59793261E+03 0.14820913E+05 10.047201 7.691077 -0.019867 2.049564 0.993623 28.134396 76.092318 0.666086 0.370982 -1.125124 0.012259 0.000441 0.007522 0.014390 -0.061578 -0.010995 -0.009789 -0.048737 0.064121 -0.079034 0.023384 0.055650 12.787163 8.384274 -3.074368 0.829046 21.371910 -1.841584 8.605303 0.000007 227 O 2.542038 3.090896 9.592791 -0.591183 36.559259 0.57110821E+03 0.13983493E+05 8.909797 7.486781 0.349451 2.146058 0.995856 28.687420 76.915681 0.679682 0.368047 -1.128249 0.017914 -0.016306 -0.001797 0.024291 -0.036684 -0.000036 -0.001428 0.110467 0.099066 -0.082833 0.033030 0.049803 10.654336 16.404038 2.132608 0.459936 8.593338 -0.003461 6.965632 0.000120 228 O 7.755605 6.789504 16.340559 -0.442939 24.683040 0.37304957E+03 0.81874822E+04 6.633692 5.933697 0.722103 2.314427 0.997870 25.394143 63.846041 0.788509 0.353928 -1.142687 0.037355 -0.000136 0.005499 0.037758 -0.022506 0.065909 0.020712 -0.093896 -0.191614 -0.114353 0.030050 0.084303 7.031316 7.947836 -0.705075 2.552201 4.642708 -0.587552 8.503404 0.000015 229 O 7.793054 6.711639 3.668132 -0.431751 23.200290 0.34669975E+03 0.74675424E+04 6.311430 5.682672 0.755945 2.327371 0.998442 25.042840 62.277322 0.814140 0.349287 -1.147009 0.039913 0.008367 -0.007500 0.041464 -0.022600 -0.063873 -0.005448 -0.100504 -0.220461 -0.115454 0.023106 0.092347 6.614885 7.527578 0.349653 -2.384356 4.487300 -0.337216 7.829778 0.000011 230 O 3.764207 1.289712 9.663725 -0.546135 32.024576 0.47236860E+03 0.11026691E+05 8.084491 6.705689 0.402492 2.177002 0.998413 27.395879 71.653585 0.735030 0.356974 -1.137222 -0.011100 0.020516 -0.002216 0.023431 0.037965 -0.000253 0.003410 -0.121693 0.019814 -0.075039 0.006456 0.068583 10.125089 9.837947 4.786456 0.074407 14.634503 0.055429 5.902818 0.000048 231 O 12.235004 7.015909 16.338987 -0.421249 21.966673 0.30778788E+03 0.64303715E+04 6.023816 5.284749 0.800706 2.336399 0.999447 24.756861 60.491737 0.861575 0.340274 -1.155366 -0.039404 -0.002108 0.004950 0.039769 -0.001664 -0.063549 0.003693 -0.117338 -0.195539 -0.112137 0.020682 0.091455 6.348000 8.254562 -0.174862 -2.134908 3.876446 -0.199467 6.912991 0.000010 232 O 12.204379 7.392089 3.711361 -0.426842 22.046803 0.30840426E+03 0.64503040E+04 6.046679 5.297774 0.805444 2.337854 0.999466 24.799647 60.747238 0.858121 0.341270 -1.153836 -0.040613 0.000652 -0.007266 0.041263 -0.015999 0.059589 0.010691 -0.123622 -0.202941 -0.112186 0.014446 0.097741 6.370594 8.220067 -0.046514 2.229380 3.865823 0.085709 7.025893 0.000010 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000472 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= 574712 The rms potential error without charges in kcal/mol is= 11.58217 The rms potential error with partial charges in kcal/mol is= 0.60730 The RRMSE value at monopole order= 0.05243 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.61574 The RRMSE value at monopole order with cloud penetration is= 0.05316 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.32724 The RRMSE value at dipole order= 0.02825 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.32113 The RRMSE value at dipole order with cloud penetration= 0.02773 ****************************************************** 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.