160 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 7.319000 0.000000 0.000000 }, { 0.000000 14.610000 0.000000 }, { 0.000000 0.000000 20.564000 }] Zn 1.829018 1.828588 2.499760 0.903358 Zn 5.581469 5.469692 0.932989 0.890862 Zn 5.489982 12.781412 12.781760 0.903359 Zn 1.737531 9.140308 11.214989 0.890862 Zn 1.830482 9.133588 2.499760 0.903359 Zn 5.397031 12.774692 0.932989 0.890862 Zn 5.488518 5.476412 12.781760 0.903358 Zn 1.921969 1.835308 11.214989 0.890862 H 1.895621 3.979764 19.395965 0.163586 H 1.916114 2.473473 19.831922 0.169192 H 5.476808 7.652718 4.575490 0.167951 H 5.519258 6.149349 4.129251 0.177639 H 0.836562 1.972350 5.422727 0.087672 H 0.682131 3.393903 7.215908 0.131158 H 2.113727 6.286683 4.838709 0.128995 H 2.266694 4.752633 3.168912 0.098124 H 0.871693 7.639569 6.418024 0.131209 H 1.011486 9.055278 8.196810 0.092366 H 2.061030 6.108441 10.567840 0.102588 H 1.935876 4.626987 8.826069 0.127516 H 5.423379 10.630236 9.113965 0.163586 H 5.402886 12.136527 9.549922 0.169192 H 1.842192 6.957282 14.857490 0.167951 H 1.799742 8.460651 14.411251 0.177639 H 6.482438 12.637650 15.704727 0.087672 H 6.636869 11.216097 17.497908 0.131158 H 5.205273 8.323317 15.120709 0.128995 H 5.052306 9.857367 13.450912 0.098124 H 6.447307 6.970431 16.700024 0.131209 H 6.307514 5.554722 18.478810 0.092366 H 5.257970 8.501559 0.285840 0.102588 H 5.383124 9.983013 19.108069 0.127516 H 1.763879 11.284764 19.395965 0.163586 H 1.743386 9.778473 19.831922 0.169192 H 5.501692 0.347718 4.575490 0.167951 H 5.459242 13.454349 4.129251 0.177639 H 2.822938 9.277350 5.422727 0.087672 H 2.977369 10.698903 7.215908 0.131158 H 1.545773 13.591683 4.838709 0.128995 H 1.392806 12.057633 3.168912 0.098124 H 2.787807 0.334569 6.418024 0.131209 H 2.648014 1.750278 8.196810 0.092365 H 1.598470 13.413441 10.567840 0.102588 H 1.723624 11.931987 8.826069 0.127515 H 5.555121 3.325236 9.113965 0.163586 H 5.575614 4.831527 9.549922 0.169192 H 1.817308 14.262282 14.857490 0.167951 H 1.859758 1.155651 14.411251 0.177639 H 4.496062 5.332650 15.704727 0.087672 H 4.341631 3.911097 17.497908 0.131158 H 5.773227 1.018317 15.120709 0.128995 H 5.926194 2.552367 13.450912 0.098124 H 4.531193 14.275431 16.700024 0.131209 H 4.670986 12.859722 18.478810 0.092365 H 5.720530 1.196559 0.285840 0.102588 H 5.595375 2.678013 19.108069 0.127515 C 3.174250 3.645195 0.431844 0.694902 C 1.898549 3.385137 20.163002 -0.526482 C 0.605281 3.602826 0.409224 0.701928 C 4.277224 7.272858 2.981780 0.693778 C 5.505352 7.063935 3.804340 -0.519041 C 6.754705 7.326915 3.035246 0.692695 C 1.120539 2.851872 5.317850 0.103385 C 1.015145 3.700713 6.403630 -0.201402 C 1.416226 5.024379 6.257625 0.107750 C 1.867809 5.404239 4.999108 -0.182367 C 1.949050 4.479426 3.999698 0.108750 C 1.419886 5.959419 7.407153 0.110028 C 1.126394 7.310844 7.248810 -0.192261 C 1.213490 8.156763 8.326364 0.091846 C 1.830482 6.425478 9.724716 0.107371 C 1.757292 5.526963 8.675952 -0.182173 C 4.144750 10.964805 10.713844 0.694902 C 5.420451 11.224863 9.881002 -0.526482 C 6.713719 11.007174 10.691224 0.701928 C 3.041776 7.337142 13.263780 0.693778 C 1.813648 7.546065 14.086340 -0.519041 C 0.564295 7.283085 13.317246 0.692695 C 6.198461 11.758128 15.599850 0.103385 C 6.303855 10.909287 16.685630 -0.201402 C 5.902774 9.585621 16.539625 0.107750 C 5.451191 9.205761 15.281108 -0.182367 C 5.369950 10.130574 14.281698 0.108750 C 5.899114 8.650581 17.689153 0.110028 C 6.192606 7.299156 17.530810 -0.192261 C 6.105510 6.453237 18.608364 0.091846 C 5.488518 8.184522 20.006716 0.107371 C 5.561708 9.083037 18.957952 -0.182173 C 0.485250 10.950195 0.431844 0.694902 C 1.760951 10.690137 20.163002 -0.526482 C 3.054219 10.907826 0.409224 0.701928 C 6.701276 -0.032142 2.981780 0.693778 C 5.473148 14.368935 3.804340 -0.519041 C 4.223795 0.021915 3.035246 0.692695 C 2.538961 10.156872 5.317850 0.103385 C 2.644355 11.005713 6.403630 -0.201402 C 2.243273 12.329379 6.257625 0.107750 C 1.791691 12.709239 4.999108 -0.182367 C 1.710450 11.784426 3.999698 0.108750 C 2.239614 13.264419 7.407153 0.110028 C 2.533106 0.005844 7.248810 -0.192261 C 2.446010 0.851763 8.326364 0.091846 C 1.829018 13.730478 9.724716 0.107371 C 1.902208 12.831963 8.675952 -0.182173 C 6.833750 3.659805 10.713844 0.694902 C 5.558049 3.919863 9.881002 -0.526482 C 4.264781 3.702174 10.691224 0.701928 C 0.617724 0.032142 13.263780 0.693778 C 1.845852 0.241065 14.086340 -0.519041 C 3.095205 -0.021915 13.317246 0.692695 C 4.780039 4.453128 15.599850 0.103385 C 4.674645 3.604287 16.685630 -0.201402 C 5.075727 2.280621 16.539625 0.107750 C 5.527309 1.900761 15.281108 -0.182367 C 5.608550 2.825574 14.281698 0.108750 C 5.079386 1.345581 17.689153 0.110028 C 4.785894 -0.005844 17.530810 -0.192261 C 4.872990 13.758237 18.608364 0.091846 C 5.489982 0.879522 20.006716 0.107371 C 5.416792 1.778037 18.957952 -0.182173 N 1.597738 3.212739 4.153928 -0.199061 N 1.578708 7.754988 9.574598 -0.207375 N 5.721262 11.397261 14.435928 -0.199061 N 5.740292 6.855012 19.856598 -0.207375 N 2.061762 10.517739 4.153928 -0.199061 N 2.080792 0.449988 9.574598 -0.207375 N 5.257238 4.092261 14.435928 -0.199061 N 5.238208 14.160012 19.856598 -0.207375 O 3.284035 3.041802 1.534074 -0.592611 O 3.999833 4.450206 -0.024677 -0.553834 O 0.420111 2.938071 1.445649 -0.583540 O 7.138221 4.460433 -0.022620 -0.551527 O 4.135235 6.659238 1.875437 -0.578610 O 3.378450 8.035500 3.452696 -0.563269 O 6.990377 6.660699 1.988539 -0.581969 O 0.245187 8.196210 3.508218 -0.569126 O 4.034965 11.568198 11.816074 -0.592611 O 3.319167 10.159794 10.257323 -0.553834 O 6.898889 11.671929 11.727649 -0.583540 O 0.180779 10.149567 10.259380 -0.551527 O 3.183765 7.950762 12.157437 -0.578610 O 3.940550 6.574500 13.734696 -0.563269 O 0.328623 7.949301 12.270539 -0.581969 O 7.073814 6.413790 13.790218 -0.569126 O 0.375465 10.346802 1.534074 -0.592611 O 6.978667 11.755206 -0.024677 -0.553834 O 3.239389 10.243071 1.445649 -0.583540 O 3.840279 11.765433 -0.022620 -0.551527 O 6.843265 13.964238 1.875437 -0.578610 O 0.281050 0.730500 3.452696 -0.563269 O 3.988123 13.965699 1.988539 -0.581969 O 3.414314 0.891210 3.508218 -0.569126 O 6.943535 4.263198 11.816074 -0.592611 O 0.340334 2.854794 10.257323 -0.553834 O 4.079611 4.366929 11.727649 -0.583540 O 3.478721 2.844567 10.259380 -0.551527 O 0.475735 0.645762 12.157437 -0.578609 O 7.037950 13.879500 13.734696 -0.563269 O 3.330877 0.644301 12.270539 -0.581969 O 3.904687 13.718790 13.790218 -0.569126 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 1.829018 1.828588 2.499760 0.903358 90.671748 0.18630649E+04 0.59302162E+05 16.766622 14.380793 0.334288 1.964879 0.996901 46.155255 126.582913 0.462269 0.416264 -1.131021 0.007277 -0.044568 -0.033050 0.055960 0.016035 0.006023 -0.001103 0.067914 -0.006705 -0.036604 -0.002830 0.039434 18.829322 20.608145 -1.038883 -0.088744 20.475575 -3.853104 15.404246 0.000001 2 Zn 5.581469 5.469692 0.932989 0.890862 90.953075 0.18780315E+04 0.59896433E+05 16.781753 14.420140 0.348714 1.966482 0.996965 46.419343 127.420029 0.462531 0.415210 -1.131772 -0.002439 -0.040193 0.026514 0.048212 -0.009772 0.007825 -0.001335 0.082784 0.002020 -0.042871 -0.000785 0.043655 18.809833 20.372143 0.306141 -0.672711 20.805637 3.743666 15.251719 0.000001 3 Zn 5.489982 12.781412 12.781760 0.903359 90.671757 0.18630650E+04 0.59302164E+05 16.766623 14.380793 0.334288 1.964879 0.996901 46.155257 126.582922 0.462269 0.416264 -1.131021 -0.007277 0.044568 -0.033050 0.055960 0.016035 -0.006023 0.001103 0.067914 -0.006705 -0.036604 -0.002830 0.039434 18.829324 20.608147 -1.038886 0.088741 20.475579 3.853106 15.404247 0.000001 4 Zn 1.737531 9.140308 11.214989 0.890862 90.953086 0.18780318E+04 0.59896444E+05 16.781754 14.420141 0.348714 1.966482 0.996965 46.419346 127.420040 0.462531 0.415210 -1.131772 0.002439 0.040193 0.026514 0.048212 -0.009772 -0.007825 0.001335 0.082784 0.002020 -0.042871 -0.000785 0.043655 18.809835 20.372145 0.306140 0.672711 20.805639 -3.743667 15.251720 0.000001 5 Zn 1.830482 9.133588 2.499760 0.903359 90.671755 0.18630649E+04 0.59302162E+05 16.766623 14.380792 0.334288 1.964879 0.996901 46.155257 126.582921 0.462269 0.416264 -1.131021 -0.007277 -0.044568 -0.033049 0.055960 -0.016035 -0.006023 -0.001103 0.067915 -0.006705 -0.036604 -0.002830 0.039434 18.829324 20.608146 1.038887 0.088741 20.475578 -3.853106 15.404247 0.000001 6 Zn 5.397031 12.774692 0.932989 0.890862 90.953068 0.18780314E+04 0.59896428E+05 16.781752 14.420140 0.348714 1.966482 0.996965 46.419341 127.420022 0.462531 0.415210 -1.131772 0.002439 -0.040193 0.026514 0.048212 0.009772 -0.007825 -0.001335 0.082784 0.002019 -0.042871 -0.000785 0.043656 18.809832 20.372142 -0.306140 0.672711 20.805636 3.743666 15.251718 0.000001 7 Zn 5.488518 5.476412 12.781760 0.903358 90.671758 0.18630652E+04 0.59302173E+05 16.766623 14.380794 0.334288 1.964879 0.996901 46.155258 126.582925 0.462269 0.416264 -1.131021 0.007277 0.044568 -0.033050 0.055960 -0.016035 0.006023 0.001103 0.067914 -0.006705 -0.036604 -0.002830 0.039434 18.829324 20.608147 1.038884 -0.088744 20.475577 3.853104 15.404247 0.000001 8 Zn 1.921969 1.835308 11.214989 0.890862 90.953076 0.18780313E+04 0.59896428E+05 16.781753 14.420140 0.348714 1.966482 0.996965 46.419343 127.420030 0.462531 0.415210 -1.131772 -0.002439 0.040193 0.026514 0.048212 0.009772 0.007825 0.001335 0.082784 0.002020 -0.042871 -0.000785 0.043655 18.809834 20.372144 -0.306144 -0.672708 20.805639 -3.743667 15.251719 0.000001 9 H 1.895621 3.979764 19.395965 0.163586 1.009515 0.77534698E+01 0.74921841E+02 1.622086 1.595904 -1.127849 2.361232 0.998135 3.223377 8.721619 0.514571 1.231824 -0.721478 -0.000393 0.017805 -0.012704 0.021876 0.000347 0.000876 -0.003097 -0.008284 0.003677 -0.004968 -0.000719 0.005686 1.614461 1.493076 -0.018738 -0.025742 1.563642 -0.286086 1.786666 -0.000000 10 H 1.916114 2.473473 19.831922 0.169192 0.995915 0.77613729E+01 0.75347636E+02 1.642333 1.625229 -0.821720 2.505597 0.999597 3.219537 8.857714 0.494371 1.276209 -0.711986 -0.000012 -0.020132 -0.008583 0.021885 0.000027 0.000725 0.002932 -0.015385 -0.006776 -0.006697 -0.002856 0.009552 1.638687 1.479637 -0.033844 -0.029290 1.972792 0.253289 1.463632 -0.000000 11 H 5.476808 7.652718 4.575490 0.167951 1.001434 0.76369241E+01 0.73568747E+02 1.620055 1.589006 -1.068033 2.392098 0.998368 3.198654 8.661382 0.512823 1.239836 -0.719800 0.000064 0.017920 0.013814 0.022626 -0.000470 -0.000971 0.003848 -0.008373 0.009278 -0.005839 -0.000966 0.006805 1.615176 1.494152 -0.028321 -0.006508 1.560049 0.295171 1.791326 0.000000 12 H 5.519258 6.149349 4.129251 0.177639 0.955033 0.73438766E+01 0.70429373E+02 1.610491 1.591672 -0.795633 2.527980 0.999581 3.152992 8.667393 0.493702 1.293639 -0.708432 0.000769 -0.019860 0.008416 0.021584 -0.000961 -0.000451 -0.003220 -0.012966 -0.009694 -0.005297 -0.003701 0.008998 1.608824 1.450435 -0.014355 0.016873 1.944818 -0.251360 1.431220 0.000000 13 H 0.836562 1.972350 5.422727 0.087672 1.212063 0.85469391E+01 0.84959921E+02 1.841314 1.678450 -1.049774 2.365812 0.997420 3.623215 10.072090 0.498500 1.236054 -0.718023 -0.015346 -0.040474 0.006037 0.043705 0.005474 -0.013441 -0.005252 -0.013882 0.003776 -0.017387 0.000895 0.016493 1.923791 1.512897 0.321953 0.027170 2.658965 -0.001402 1.599511 0.000000 14 H 0.682131 3.393903 7.215908 0.131158 1.025285 0.72827095E+01 0.69950610E+02 1.684080 1.581173 -1.087169 2.374964 0.997012 3.442482 9.583571 0.495348 1.287351 -0.706722 -0.013557 -0.011856 0.030855 0.035727 0.007539 -0.007233 0.001552 -0.013550 0.008019 -0.014535 0.005176 0.009359 1.727408 1.433279 0.099516 -0.283317 1.545603 -0.197705 2.203342 -0.000000 15 H 2.113727 6.286683 4.838709 0.128995 0.980908 0.70269934E+01 0.67686785E+02 1.702416 1.603474 -1.299016 2.268047 0.994837 3.694169 10.702958 0.463432 1.372099 -0.687401 0.006632 0.032166 -0.007401 0.033666 0.003733 -0.002571 0.004054 -0.014882 0.012938 -0.011271 0.002317 0.008955 1.744147 1.450900 0.246070 -0.125860 2.236940 -0.161667 1.544601 -0.000000 16 H 2.266694 4.752633 3.168912 0.098124 1.018837 0.72276878E+01 0.70044872E+02 1.747162 1.626337 -1.154194 2.332241 0.995326 3.709344 10.746089 0.460549 1.372313 -0.688031 0.012648 0.018369 -0.041938 0.047499 0.004700 -0.003623 -0.005616 -0.017037 0.032048 -0.015256 0.000533 0.014723 1.806935 1.524932 0.129064 -0.380651 1.553277 -0.186768 2.342596 0.000001 17 H 0.871693 7.639569 6.418024 0.131209 1.018908 0.72320608E+01 0.69487226E+02 1.689489 1.584733 -1.120725 2.358635 0.996485 3.478964 9.752693 0.489533 1.302210 -0.703235 -0.010495 0.012815 -0.031323 0.035433 -0.005838 0.004524 0.001360 -0.016008 0.010054 -0.012951 0.004716 0.008235 1.734262 1.383479 -0.076199 0.217618 1.580102 -0.230726 2.239204 0.000000 18 H 1.011486 9.055278 8.196810 0.092366 1.200343 0.85192600E+01 0.84709756E+02 1.837218 1.682012 -1.142624 2.328877 0.996127 3.623468 10.110734 0.494638 1.245339 -0.715888 -0.012643 0.042879 -0.008053 0.045424 -0.004675 0.012119 -0.004705 -0.020375 0.008152 -0.018591 0.002894 0.015697 1.915749 1.461007 -0.201961 -0.028931 2.677923 -0.032440 1.608315 0.000000 19 H 2.061030 6.108441 10.567840 0.102588 0.985829 0.70337459E+01 0.67788388E+02 1.717561 1.611461 -1.183032 2.324443 0.994993 3.686132 10.693005 0.459043 1.384472 -0.685654 0.010188 -0.020675 0.043745 0.049446 -0.003351 0.002765 -0.005512 -0.018876 0.036016 -0.016139 0.000923 0.015216 1.768567 1.451071 -0.095048 0.267842 1.554833 -0.220389 2.299797 0.000000 20 H 1.935876 4.626987 8.826069 0.127516 0.984970 0.71246185E+01 0.68953891E+02 1.715822 1.621235 -1.351578 2.244965 0.993970 3.733179 10.887852 0.457454 1.383443 -0.685096 0.005935 -0.033389 0.006273 0.034488 -0.004317 0.002594 0.002991 -0.017739 0.014129 -0.012813 0.003857 0.008955 1.754167 1.422760 -0.161816 0.087837 2.265488 -0.153108 1.574253 0.000000 21 H 5.423379 10.630236 9.113965 0.163586 1.009515 0.77534738E+01 0.74921886E+02 1.622086 1.595904 -1.127849 2.361232 0.998135 3.223378 8.721621 0.514571 1.231823 -0.721478 0.000393 -0.017805 -0.012704 0.021876 0.000347 -0.000876 0.003097 -0.008284 0.003677 -0.004968 -0.000719 0.005686 1.614461 1.493076 -0.018738 0.025742 1.563642 0.286086 1.786667 -0.000000 22 H 5.402886 12.136527 9.549922 0.169192 0.995915 0.77613742E+01 0.75347659E+02 1.642333 1.625230 -0.821720 2.505597 0.999597 3.219537 8.857717 0.494371 1.276210 -0.711986 0.000012 0.020132 -0.008583 0.021885 0.000027 -0.000725 -0.002932 -0.015385 -0.006776 -0.006697 -0.002856 0.009552 1.638688 1.479638 -0.033844 0.029290 1.972793 -0.253289 1.463633 -0.000000 23 H 1.842192 6.957282 14.857490 0.167951 1.001434 0.76369228E+01 0.73568727E+02 1.620054 1.589006 -1.068032 2.392099 0.998368 3.198654 8.661380 0.512823 1.239835 -0.719800 -0.000064 -0.017920 0.013814 0.022626 -0.000470 0.000971 -0.003848 -0.008373 0.009278 -0.005839 -0.000966 0.006805 1.615175 1.494152 -0.028321 0.006508 1.560048 -0.295171 1.791325 0.000000 24 H 1.799742 8.460651 14.411251 0.177639 0.955033 0.73438778E+01 0.70429390E+02 1.610491 1.591672 -0.795633 2.527980 0.999581 3.152992 8.667394 0.493702 1.293639 -0.708432 -0.000769 0.019860 0.008416 0.021584 -0.000961 0.000451 0.003220 -0.012966 -0.009694 -0.005297 -0.003701 0.008998 1.608824 1.450435 -0.014355 -0.016873 1.944818 0.251360 1.431220 -0.000000 25 H 6.482438 12.637650 15.704727 0.087672 1.212063 0.85469388E+01 0.84959919E+02 1.841314 1.678450 -1.049774 2.365812 0.997420 3.623215 10.072091 0.498500 1.236054 -0.718022 0.015346 0.040474 0.006037 0.043705 0.005474 0.013441 0.005252 -0.013882 0.003776 -0.017387 0.000895 0.016493 1.923791 1.512897 0.321953 -0.027170 2.658965 0.001402 1.599512 0.000000 26 H 6.636869 11.216097 17.497908 0.131158 1.025285 0.72827090E+01 0.69950607E+02 1.684080 1.581173 -1.087169 2.374964 0.997012 3.442482 9.583572 0.495348 1.287352 -0.706722 0.013557 0.011856 0.030855 0.035727 0.007539 0.007233 -0.001552 -0.013550 0.008019 -0.014535 0.005176 0.009359 1.727408 1.433279 0.099516 0.283317 1.545603 0.197705 2.203343 -0.000000 27 H 5.205273 8.323317 15.120709 0.128995 0.980908 0.70269977E+01 0.67686836E+02 1.702417 1.603474 -1.299016 2.268047 0.994836 3.694170 10.702961 0.463432 1.372099 -0.687401 -0.006632 -0.032166 -0.007401 0.033666 0.003733 0.002571 -0.004054 -0.014882 0.012938 -0.011271 0.002317 0.008955 1.744148 1.450900 0.246070 0.125860 2.236941 0.161667 1.544602 -0.000000 28 H 5.052306 9.857367 13.450912 0.098124 1.018837 0.72276870E+01 0.70044865E+02 1.747162 1.626337 -1.154194 2.332241 0.995326 3.709344 10.746090 0.460549 1.372313 -0.688031 -0.012648 -0.018369 -0.041938 0.047499 0.004700 0.003623 0.005616 -0.017037 0.032048 -0.015256 0.000533 0.014723 1.806935 1.524932 0.129064 0.380651 1.553277 0.186768 2.342596 0.000001 29 H 6.447307 6.970431 16.700024 0.131209 1.018908 0.72320597E+01 0.69487218E+02 1.689489 1.584733 -1.120726 2.358635 0.996485 3.478964 9.752695 0.489533 1.302211 -0.703235 0.010495 -0.012815 -0.031323 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0.167951 1.001435 0.76369268E+01 0.73568772E+02 1.620054 1.589006 -1.068033 2.392098 0.998368 3.198655 8.661382 0.512823 1.239834 -0.719800 -0.000064 0.017920 0.013814 0.022626 0.000470 0.000971 0.003848 -0.008373 0.009278 -0.005839 -0.000966 0.006805 1.615175 1.494152 0.028321 0.006508 1.560048 0.295171 1.791325 -0.000000 36 H 5.459242 13.454349 4.129251 0.177639 0.955033 0.73438766E+01 0.70429373E+02 1.610491 1.591672 -0.795633 2.527980 0.999581 3.152992 8.667393 0.493702 1.293639 -0.708432 -0.000769 -0.019860 0.008416 0.021584 0.000961 0.000451 -0.003220 -0.012966 -0.009694 -0.005297 -0.003701 0.008998 1.608824 1.450435 0.014355 -0.016873 1.944818 -0.251360 1.431220 0.000000 37 H 2.822938 9.277350 5.422727 0.087672 1.212063 0.85469428E+01 0.84959971E+02 1.841315 1.678451 -1.049775 2.365812 0.997420 3.623216 10.072095 0.498500 1.236055 -0.718022 0.015346 -0.040474 0.006037 0.043705 -0.005474 0.013441 -0.005252 -0.013882 0.003776 -0.017387 0.000895 0.016493 1.923792 1.512897 -0.321954 -0.027170 2.658966 -0.001402 1.599512 0.000000 38 H 2.977369 10.698903 7.215908 0.131158 1.025285 0.72827126E+01 0.69950651E+02 1.684080 1.581174 -1.087169 2.374964 0.997012 3.442483 9.583576 0.495348 1.287352 -0.706722 0.013557 -0.011856 0.030855 0.035727 -0.007539 0.007233 0.001552 -0.013550 0.008019 -0.014535 0.005176 0.009359 1.727409 1.433279 -0.099516 0.283317 1.545604 -0.197705 2.203343 -0.000000 39 H 1.545773 13.591683 4.838709 0.128995 0.980908 0.70269970E+01 0.67686829E+02 1.702417 1.603474 -1.299016 2.268047 0.994836 3.694170 10.702962 0.463432 1.372099 -0.687401 -0.006632 0.032166 -0.007401 0.033666 -0.003733 0.002571 0.004054 -0.014882 0.012938 -0.011271 0.002317 0.008955 1.744148 1.450900 -0.246070 0.125860 2.236941 -0.161667 1.544602 -0.000000 40 H 1.392806 12.057633 3.168912 0.098124 1.018837 0.72276874E+01 0.70044866E+02 1.747161 1.626337 -1.154194 2.332241 0.995326 3.709344 10.746088 0.460549 1.372312 -0.688031 -0.012648 0.018369 -0.041938 0.047499 -0.004700 0.003623 -0.005616 -0.017037 0.032048 -0.015256 0.000533 0.014723 1.806934 1.524931 -0.129064 0.380650 1.553276 -0.186768 2.342596 0.000001 41 H 2.787807 0.334569 6.418024 0.131209 1.018909 0.72320649E+01 0.69487275E+02 1.689489 1.584733 -1.120726 2.358635 0.996485 3.478965 9.752696 0.489533 1.302210 -0.703235 0.010495 0.012815 -0.031323 0.035433 0.005838 -0.004524 0.001360 -0.016008 0.010054 -0.012951 0.004716 0.008235 1.734262 1.383479 0.076199 -0.217618 1.580103 -0.230726 2.239205 0.000000 42 H 2.648014 1.750278 8.196810 0.092365 1.200343 0.85192634E+01 0.84709800E+02 1.837219 1.682012 -1.142624 2.328877 0.996127 3.623469 10.110738 0.494637 1.245339 -0.715888 0.012643 0.042879 -0.008053 0.045424 0.004675 -0.012119 -0.004705 -0.020375 0.008152 -0.018591 0.002894 0.015697 1.915749 1.461008 0.201962 0.028931 2.677924 -0.032440 1.608316 0.000001 43 H 1.598470 13.413441 10.567840 0.102588 0.985829 0.70337459E+01 0.67788388E+02 1.717561 1.611461 -1.183032 2.324443 0.994993 3.686132 10.693005 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0.77613688E+01 0.75347592E+02 1.642333 1.625229 -0.821720 2.505598 0.999597 3.219536 8.857713 0.494371 1.276210 -0.711986 -0.000011 0.020132 -0.008583 0.021885 -0.000027 0.000725 -0.002932 -0.015385 -0.006776 -0.006697 -0.002856 0.009552 1.638687 1.479637 0.033844 -0.029290 1.972792 -0.253289 1.463632 -0.000000 47 H 1.817308 14.262282 14.857490 0.167951 1.001434 0.76369228E+01 0.73568727E+02 1.620054 1.589006 -1.068032 2.392098 0.998368 3.198654 8.661380 0.512823 1.239835 -0.719800 0.000064 -0.017920 0.013814 0.022626 0.000470 -0.000971 -0.003848 -0.008373 0.009278 -0.005839 -0.000966 0.006805 1.615175 1.494152 0.028321 -0.006508 1.560048 -0.295171 1.791325 -0.000000 48 H 1.859758 1.155651 14.411251 0.177639 0.955033 0.73438725E+01 0.70429327E+02 1.610491 1.591672 -0.795633 2.527981 0.999581 3.152991 8.667391 0.493702 1.293639 -0.708432 0.000769 0.019860 0.008416 0.021584 0.000961 -0.000451 0.003220 -0.012966 -0.009694 -0.005297 -0.003701 0.008998 1.608824 1.450434 0.014355 0.016873 1.944818 0.251360 1.431220 -0.000000 49 H 4.496062 5.332650 15.704727 0.087672 1.212064 0.85469484E+01 0.84960039E+02 1.841315 1.678451 -1.049775 2.365812 0.997420 3.623217 10.072098 0.498500 1.236054 -0.718022 -0.015346 0.040474 0.006037 0.043705 -0.005474 -0.013441 0.005251 -0.013882 0.003776 -0.017387 0.000895 0.016493 1.923792 1.512898 -0.321954 0.027170 2.658967 0.001402 1.599512 0.000000 50 H 4.341631 3.911097 17.497908 0.131158 1.025285 0.72827126E+01 0.69950651E+02 1.684080 1.581174 -1.087169 2.374964 0.997012 3.442483 9.583576 0.495348 1.287352 -0.706722 -0.013557 0.011856 0.030855 0.035727 -0.007539 -0.007233 -0.001552 -0.013550 0.008019 -0.014535 0.005176 0.009359 1.727409 1.433279 -0.099516 -0.283317 1.545604 0.197705 2.203343 -0.000000 51 H 5.773227 1.018317 15.120709 0.128995 0.980909 0.70270030E+01 0.67686895E+02 1.702417 1.603475 -1.299016 2.268047 0.994836 3.694171 10.702963 0.463432 1.372098 -0.687401 0.006632 -0.032166 -0.007401 0.033666 -0.003733 -0.002571 -0.004054 -0.014882 0.012938 -0.011271 0.002317 0.008955 1.744148 1.450900 -0.246070 -0.125860 2.236941 0.161667 1.544602 -0.000000 52 H 5.926194 2.552367 13.450912 0.098124 1.018838 0.72276910E+01 0.70044910E+02 1.747162 1.626337 -1.154194 2.332241 0.995326 3.709345 10.746092 0.460549 1.372312 -0.688031 0.012648 -0.018369 -0.041938 0.047499 -0.004700 -0.003623 0.005616 -0.017037 0.032048 -0.015256 0.000533 0.014723 1.806935 1.524932 -0.129064 -0.380651 1.553277 0.186768 2.342596 0.000001 53 H 4.531193 14.275431 16.700024 0.131209 1.018908 0.72320609E+01 0.69487232E+02 1.689489 1.584733 -1.120726 2.358635 0.996485 3.478964 9.752695 0.489533 1.302211 -0.703235 -0.010495 -0.012815 -0.031323 0.035433 0.005838 0.004524 -0.001360 -0.016008 0.010054 -0.012951 0.004716 0.008235 1.734262 1.383479 0.076199 0.217618 1.580103 0.230726 2.239205 0.000000 54 H 4.670986 12.859722 18.478810 0.092365 1.200344 0.85192685E+01 0.84709857E+02 1.837219 1.682012 -1.142625 2.328877 0.996127 3.623470 10.110739 0.494638 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0.57083741E+03 0.13932817E+05 8.503070 7.396512 0.369934 2.159799 0.997556 28.111128 74.508703 0.698243 0.359396 -1.138431 0.001188 -0.008943 -0.002377 0.009330 0.051875 -0.037212 0.027836 -0.076436 0.078481 -0.094882 0.038924 0.055959 9.056136 7.376078 -0.647159 -1.121030 9.049017 4.037822 10.743312 0.000004 140 O 0.180779 10.149567 10.259380 -0.551527 40.421083 0.53845056E+03 0.12921497E+05 9.348831 7.156186 0.451020 2.213012 0.996104 26.984139 70.377311 0.715633 0.356655 -1.143288 -0.007946 -0.002051 0.021641 0.023144 -0.019723 -0.051573 -0.024267 -0.021115 -0.112330 -0.079895 0.036307 0.043587 10.939828 13.354487 -6.682692 -1.959094 12.313310 1.851011 7.151686 0.000001 141 O 3.183765 7.950762 12.157437 -0.578610 35.283255 0.57469878E+03 0.14045865E+05 8.504767 7.429790 0.338857 2.153481 0.996897 28.085973 74.407747 0.695751 0.360200 -1.138188 0.005390 -0.007543 -0.005172 0.010616 0.049698 0.035138 -0.031620 -0.081341 0.116412 -0.098682 0.035765 0.062917 9.067579 7.499645 -0.713863 1.347145 8.720594 -3.751653 10.982498 0.000003 142 O 3.940550 6.574500 13.734696 -0.563269 42.352779 0.57567535E+03 0.14027634E+05 9.641198 7.394395 0.459931 2.211162 0.995542 27.309684 71.440016 0.705733 0.356171 -1.145305 -0.003102 0.001774 -0.018017 0.018368 -0.023981 0.057662 0.020417 -0.020396 -0.134759 -0.088176 0.033942 0.054234 11.336134 14.608435 -6.587692 2.471188 11.866554 -1.707821 7.533413 -0.000000 143 O 0.328623 7.949301 12.270539 -0.581969 34.554221 0.58010321E+03 0.14209027E+05 8.348268 7.453864 0.375167 2.158652 0.997667 28.245653 74.875924 0.696239 0.359161 -1.139182 -0.006311 -0.004123 -0.001759 0.007741 -0.054643 -0.030647 -0.032113 -0.075402 0.098154 -0.096576 0.034674 0.061902 8.744850 7.176168 0.472323 -0.636486 8.623614 -3.699504 10.434768 0.000003 144 O 7.073814 6.413790 13.790218 -0.569126 38.343853 0.54147995E+03 0.13012345E+05 9.002234 7.150930 0.548704 2.228258 0.997289 27.562369 71.933979 0.719712 0.354139 -1.145321 0.004406 0.004550 -0.026738 0.027478 0.031576 -0.051791 0.031196 -0.007849 -0.138662 -0.090355 0.033043 0.057312 10.346805 13.151246 6.070397 -1.600268 10.872920 -1.060670 7.016248 0.000002 145 O 0.375465 10.346802 1.534074 -0.592611 35.547862 0.58873746E+03 0.14483748E+05 8.538606 7.530461 0.315846 2.140359 0.996900 28.402994 75.626153 0.689278 0.361204 -1.136793 0.002615 0.007113 0.000773 0.007618 0.049770 0.039909 -0.033457 -0.081761 0.110463 -0.101346 0.037482 0.063864 9.024739 7.448018 -0.851595 1.407038 8.545648 -3.661904 11.080551 0.000003 146 O 6.978667 11.755206 -0.024677 -0.553834 38.006781 0.52424332E+03 0.12513858E+05 8.972283 7.066859 0.469919 2.210883 0.996632 27.233339 71.156200 0.718285 0.357233 -1.141262 0.008816 0.002034 0.029324 0.030688 -0.013871 0.047834 0.032527 -0.010482 -0.158784 -0.086890 0.041282 0.045608 10.330793 13.295239 -5.984786 1.900168 10.637531 -1.070045 7.059610 0.000001 147 O 3.239389 10.243071 1.445649 -0.583540 35.431669 0.57083741E+03 0.13932817E+05 8.503070 7.396512 0.369934 2.159799 0.997556 28.111128 74.508703 0.698243 0.359396 -1.138431 0.001188 0.008943 -0.002377 0.009330 -0.051875 -0.037212 -0.027836 -0.076436 0.078481 -0.094882 0.038924 0.055959 9.056136 7.376078 0.647159 -1.121030 9.049017 -4.037822 10.743312 0.000004 148 O 3.840279 11.765433 -0.022620 -0.551527 40.421080 0.53845051E+03 0.12921495E+05 9.348830 7.156186 0.451020 2.213012 0.996104 26.984138 70.377307 0.715633 0.356655 -1.143288 -0.007946 0.002051 0.021641 0.023145 0.019723 -0.051573 0.024267 -0.021115 -0.112330 -0.079895 0.036307 0.043587 10.939827 13.354486 6.682691 -1.959094 12.313309 -1.851011 7.151686 0.000001 149 O 6.843265 13.964238 1.875437 -0.578610 35.283250 0.57469868E+03 0.14045862E+05 8.504767 7.429790 0.338857 2.153481 0.996897 28.085971 74.407740 0.695751 0.360200 -1.138188 0.005390 0.007544 -0.005172 0.010616 -0.049699 0.035138 0.031620 -0.081341 0.116411 -0.098682 0.035765 0.062917 9.067578 7.499644 0.713863 1.347145 8.720593 3.751653 10.982497 0.000003 150 O 0.281050 0.730500 3.452696 -0.563269 42.352772 0.57567524E+03 0.14027631E+05 9.641197 7.394395 0.459931 2.211162 0.995542 27.309682 71.440008 0.705733 0.356171 -1.145305 -0.003102 -0.001775 -0.018017 0.018368 0.023981 0.057662 -0.020417 -0.020396 -0.134759 -0.088176 0.033942 0.054234 11.336132 14.608433 6.587691 2.471187 11.866552 1.707820 7.533412 -0.000000 151 O 3.988123 13.965699 1.988539 -0.581969 34.554215 0.58010310E+03 0.14209023E+05 8.348267 7.453863 0.375167 2.158652 0.997667 28.245651 74.875915 0.696239 0.359161 -1.139183 -0.006311 0.004123 -0.001759 0.007741 0.054643 -0.030647 0.032113 -0.075402 0.098154 -0.096576 0.034674 0.061902 8.744848 7.176167 -0.472323 -0.636486 8.623612 3.699503 10.434766 0.000004 152 O 3.414314 0.891210 3.508218 -0.569126 38.343845 0.54147982E+03 0.13012340E+05 9.002233 7.150928 0.548704 2.228258 0.997289 27.562367 71.933969 0.719713 0.354139 -1.145321 0.004406 -0.004550 -0.026738 0.027478 -0.031576 -0.051791 -0.031196 -0.007849 -0.138662 -0.090355 0.033043 0.057312 10.346803 13.151243 -6.070395 -1.600268 10.872918 1.060670 7.016247 0.000002 153 O 6.943535 4.263198 11.816074 -0.592611 35.547856 0.58873739E+03 0.14483745E+05 8.538605 7.530460 0.315846 2.140359 0.996900 28.402994 75.626150 0.689278 0.361204 -1.136793 -0.002615 -0.007113 0.000773 0.007618 0.049770 -0.039909 0.033457 -0.081761 0.110463 -0.101346 0.037482 0.063864 9.024737 7.448017 -0.851595 -1.407038 8.545646 3.661902 11.080549 0.000003 154 O 0.340334 2.854794 10.257323 -0.553834 38.006798 0.52424361E+03 0.12513867E+05 8.972286 7.066861 0.469919 2.210883 0.996632 27.233339 71.156203 0.718284 0.357233 -1.141262 -0.008816 -0.002034 0.029324 0.030688 -0.013871 -0.047834 -0.032527 -0.010482 -0.158784 -0.086890 0.041282 0.045608 10.330798 13.295248 -5.984789 -1.900167 10.637534 1.070043 7.059611 0.000001 155 O 4.079611 4.366929 11.727649 -0.583540 35.431668 0.57083740E+03 0.13932817E+05 8.503069 7.396512 0.369934 2.159799 0.997556 28.111128 74.508702 0.698243 0.359396 -1.138431 -0.001188 -0.008943 -0.002377 0.009330 -0.051875 0.037212 0.027836 -0.076436 0.078481 -0.094882 0.038924 0.055959 9.056135 7.376078 0.647159 1.121029 9.049017 4.037822 10.743312 0.000004 156 O 3.478721 2.844567 10.259380 -0.551527 40.421085 0.53845058E+03 0.12921497E+05 9.348832 7.156187 0.451020 2.213012 0.996104 26.984139 70.377313 0.715633 0.356655 -1.143288 0.007946 -0.002051 0.021641 0.023144 0.019723 0.051573 -0.024267 -0.021115 -0.112330 -0.079895 0.036307 0.043587 10.939829 13.354489 6.682692 1.959094 12.313311 1.851011 7.151687 0.000001 157 O 0.475735 0.645762 12.157437 -0.578609 35.283253 0.57469874E+03 0.14045863E+05 8.504767 7.429790 0.338857 2.153481 0.996897 28.085972 74.407744 0.695751 0.360200 -1.138188 -0.005390 -0.007544 -0.005172 0.010616 -0.049698 -0.035138 -0.031620 -0.081341 0.116412 -0.098682 0.035765 0.062917 9.067578 7.499645 0.713863 -1.347145 8.720593 -3.751653 10.982497 0.000002 158 O 7.037950 13.879500 13.734696 -0.563269 42.352777 0.57567529E+03 0.14027632E+05 9.641198 7.394395 0.459931 2.211162 0.995542 27.309683 71.440012 0.705733 0.356171 -1.145305 0.003102 0.001774 -0.018017 0.018368 0.023981 -0.057662 0.020417 -0.020396 -0.134760 -0.088176 0.033942 0.054234 11.336134 14.608435 6.587692 -2.471188 11.866553 -1.707820 7.533413 -0.000000 159 O 3.330877 0.644301 12.270539 -0.581969 34.554219 0.58010321E+03 0.14209027E+05 8.348267 7.453863 0.375167 2.158652 0.997667 28.245654 74.875925 0.696239 0.359161 -1.139183 0.006311 -0.004123 -0.001759 0.007741 0.054643 0.030647 -0.032113 -0.075402 0.098154 -0.096576 0.034674 0.061902 8.744849 7.176168 -0.472324 0.636487 8.623613 -3.699503 10.434766 0.000003 160 O 3.904687 13.718790 13.790218 -0.569126 38.343853 0.54147998E+03 0.13012345E+05 9.002234 7.150930 0.548704 2.228258 0.997289 27.562365 71.933964 0.719713 0.354139 -1.145321 -0.004406 0.004550 -0.026738 0.027478 -0.031576 0.051791 0.031196 -0.007849 -0.138662 -0.090355 0.033043 0.057312 10.346806 13.151249 -6.070397 1.600267 10.872919 -1.060667 7.016248 0.000002 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000277 The total net atomic charge of the unit cell is 0.000003 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= 18984 The rms potential error without charges in kcal/mol is= 6.36374 The rms potential error with partial charges in kcal/mol is= 0.49252 The RRMSE value at monopole order= 0.07739 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.47798 The RRMSE value at monopole order with cloud penetration is= 0.07511 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.34363 The RRMSE value at dipole order= 0.05400 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.31880 The RRMSE value at dipole order with cloud penetration= 0.05010 ****************************************************** 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.