204 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 19.425300 0.000000 0.000000 }, { 9.530074 16.926901 0.000000 }, { 9.453887 5.526608 18.740001 }] Zn 10.614252 4.910044 5.858124 1.053222 Zn 9.328637 5.617025 3.244082 1.056221 Zn 20.217381 5.566883 3.387443 1.051487 Zn 24.196418 12.849986 3.511876 1.053222 Zn 24.211090 14.317096 6.125919 1.056221 Zn 18.912753 4.804216 5.982558 1.051487 Zn 27.795009 17.543465 12.881877 1.053221 Zn 29.080624 16.836484 15.495919 1.056220 Zn 18.191880 16.886626 15.352558 1.051487 Zn 14.212843 9.603523 15.228125 1.053222 Zn 14.198171 8.136413 12.614082 1.056221 Zn 19.496508 17.649293 12.757443 1.051487 H 10.048762 8.661066 7.655290 0.131594 H 7.669820 9.548334 4.499474 0.129161 H 27.268222 12.066032 7.681526 0.123629 H 12.800634 7.485340 1.602270 0.126003 H 16.866915 7.366435 1.669734 0.131191 H 14.754957 5.629890 4.660638 0.130656 H 7.126681 3.437117 7.522236 0.128659 H 22.513649 3.501955 7.621558 0.121711 H 5.045644 4.759719 4.315822 0.127042 H 21.205267 15.183000 1.714710 0.131594 H 21.599227 17.691268 4.870526 0.129161 H 9.790346 1.848714 1.688474 0.123629 H 20.879705 12.208250 7.767730 0.126003 H 18.988395 8.606622 7.700266 0.131191 H 21.537721 9.594998 4.709362 0.130656 H 27.190910 15.166381 1.847764 0.128659 H 19.585547 1.790228 1.748442 0.121711 H 27.059374 17.628634 5.054178 0.127042 H 28.360499 13.792443 11.084711 0.131593 H 30.739441 12.905175 14.240527 0.129161 H 11.141039 10.387477 11.058475 0.123631 H 25.608627 14.968169 17.137731 0.126005 H 21.542346 15.087074 17.070267 0.131190 H 23.654304 16.823619 14.079363 0.130656 H 31.282580 19.016392 11.217765 0.128658 H 15.895612 18.951554 11.118443 0.121713 H 33.363617 17.693790 14.424179 0.127042 H 17.203994 7.270509 17.025291 0.131593 H 16.810034 4.762241 13.869475 0.129161 H 28.618915 20.604795 17.051527 0.123631 H 17.529556 10.245259 10.972271 0.126005 H 19.420866 13.846887 11.039735 0.131190 H 16.871540 12.858511 14.030639 0.130656 H 11.218351 7.287128 16.892237 0.128658 H 18.823714 20.663281 16.991559 0.121713 H 11.349887 4.824875 13.685823 0.127042 C 9.319546 7.614525 5.353269 0.631606 C 8.904887 8.917640 5.988930 -0.016661 C 9.426381 9.241802 7.229892 -0.156734 C 8.002088 9.760061 5.363201 -0.103712 C 9.034785 10.426218 7.853934 0.170317 C 27.534974 11.264000 7.248632 -0.153880 C 27.002824 10.936106 6.017977 -0.013118 C 25.990141 11.838977 5.398057 0.630102 C 12.262310 6.046197 3.771238 0.624766 C 13.583648 6.458201 3.194983 -0.014503 C 13.609523 7.208725 2.018298 -0.153903 C 14.846375 7.545676 1.471090 0.168005 C 16.031816 7.139431 2.065148 -0.156679 C 15.999293 6.401826 3.232838 -0.016257 C 14.777000 6.088830 3.829707 -0.105259 C 17.280668 5.926749 3.853506 0.629629 C 7.589137 4.529392 5.176363 0.629151 C 6.292711 4.200767 5.818958 -0.017787 C 6.297892 3.640777 7.106208 -0.156984 C 5.115516 3.381096 7.777100 0.168932 C 23.326854 3.663924 7.158868 -0.152794 C 23.295684 4.173972 5.881924 -0.011179 C 5.068705 4.427985 5.206160 -0.100214 C 21.973202 4.525769 5.269688 0.628424 C 22.474960 15.304994 4.016732 0.631606 C 21.542879 16.305631 3.381071 -0.016661 C 21.004563 16.010244 2.140108 -0.156734 C 21.251720 17.505609 4.006800 -0.103712 C 20.164599 16.932550 1.516066 0.170317 C 10.358356 1.222793 2.121368 -0.153880 C 10.905151 1.525635 3.352024 -0.013118 C 10.615227 2.851021 3.971943 0.630102 C 22.397853 11.971292 5.598763 0.624766 C 21.390590 11.022028 6.175018 -0.014503 C 20.723901 11.367690 7.351702 -0.153903 C 19.823486 10.455224 7.898910 0.168005 C 19.595903 9.222946 7.304852 -0.156679 C 20.254596 8.889416 6.137163 -0.016257 C 21.126994 9.800947 5.540294 -0.105259 C 20.039926 7.539773 5.516494 0.629629 C 26.012237 15.299275 4.193637 0.629151 C 26.934625 16.267737 3.551043 -0.017787 C 27.420049 15.988491 2.263792 -0.156984 C 28.226406 16.891395 1.592900 0.168932 C 19.045451 1.161076 2.211133 -0.152794 C 18.616295 1.438468 3.488076 -0.011179 C 27.337129 17.445790 4.163841 -0.100214 C 18.958556 2.763450 4.100312 0.628424 C 29.089715 14.838984 13.386732 0.631606 C 29.504374 13.535869 12.751071 -0.016660 C 28.982880 13.211707 11.510109 -0.156737 C 30.407173 12.693448 13.376800 -0.103711 C 29.374476 12.027291 10.886067 0.170308 C 10.874287 11.189509 11.491369 -0.153877 C 11.406437 11.517403 12.722024 -0.013118 C 12.419120 10.614532 13.341944 0.630102 C 26.146951 16.407312 14.968763 0.624766 C 24.825613 15.995308 15.545018 -0.014503 C 24.799738 15.244784 16.721703 -0.153900 C 23.562886 14.907833 17.268911 0.167996 C 22.377445 15.314078 16.674853 -0.156682 C 22.409968 16.051683 15.507163 -0.016256 C 23.632261 16.364679 14.910294 -0.105259 C 21.128593 16.526760 14.886495 0.629629 C 30.820124 17.924117 13.563638 0.629152 C 32.116550 18.252742 12.921043 -0.017786 C 32.111369 18.812732 11.633793 -0.156987 C 33.293745 19.072413 10.962901 0.168922 C 15.082407 18.789585 11.581133 -0.152790 C 15.113577 18.279537 12.858077 -0.011179 C 33.340556 18.025524 13.533841 -0.100213 C 16.436059 17.927740 13.470313 0.628424 C 15.934301 7.148515 14.723269 0.631606 C 16.866382 6.147878 15.358930 -0.016660 C 17.404698 6.443265 16.599893 -0.156737 C 17.157541 4.947900 14.733201 -0.103711 C 18.244662 5.520959 17.223935 0.170308 C 28.050905 21.230716 16.618633 -0.153877 C 27.504110 20.927874 15.387977 -0.013118 C 27.794034 19.602488 14.768058 0.630102 C 16.011408 10.482217 13.141238 0.624766 C 17.018671 11.431481 12.564983 -0.014503 C 17.685360 11.085819 11.388299 -0.153900 C 18.585775 11.998285 10.841091 0.167996 C 18.813358 13.230563 11.435149 -0.156682 C 18.154665 13.564093 12.602838 -0.016256 C 17.282267 12.652562 13.199707 -0.105259 C 18.369335 14.913736 13.223507 0.629629 C 12.397024 7.154234 14.546364 0.629152 C 11.474636 6.185772 15.188958 -0.017786 C 10.989212 6.465018 16.476209 -0.156987 C 10.182855 5.562114 17.147101 0.168922 C 19.363810 21.292433 16.528868 -0.152790 C 19.792966 21.015041 15.251925 -0.011179 C 11.072132 5.007719 14.576160 -0.100213 C 19.450705 19.690059 14.639689 0.628424 N 9.659024 10.697568 9.113262 -0.125207 N 14.994121 8.322476 0.269856 -0.119091 N 5.254792 2.840219 9.084965 -0.117381 N 19.621897 16.521722 0.256738 -0.125207 N 19.074110 10.707580 9.100144 -0.119091 N 28.629389 16.504677 0.285035 -0.117381 N 28.750237 11.755941 9.626739 -0.125109 N 23.415140 14.131033 18.470145 -0.118986 N 33.154469 19.613290 9.655036 -0.117269 N 18.787364 5.931787 18.483263 -0.125109 N 19.335151 11.745929 9.639857 -0.118986 N 9.779872 5.948832 18.454966 -0.117270 O 10.063065 6.865452 6.038965 -0.589930 O 8.871652 7.359052 4.209192 -0.566285 O 25.653578 11.610886 4.205631 -0.554219 O 25.522009 12.742452 6.142785 -0.600311 O 12.287097 5.491991 4.916814 -0.566719 O 11.245137 6.270095 3.065677 -0.571990 O 8.609881 4.464973 5.904974 -0.592935 O 7.562344 4.912998 3.963135 -0.561786 O 18.321796 6.181760 3.198918 -0.580384 O 17.218124 5.306274 4.948859 -0.566501 O 21.975516 4.862798 4.051776 -0.553849 O 20.965260 4.474576 6.021912 -0.595404 O 22.762920 14.289607 3.331035 -0.589930 O 22.917313 15.569946 5.160809 -0.566285 O 10.979100 3.032394 5.164369 -0.554219 O 10.057620 3.702189 3.227216 -0.600311 O 22.868619 11.677799 4.453186 -0.566719 O 22.701779 12.967485 6.304324 -0.571991 O 25.567593 14.378210 3.465026 -0.592935 O 25.691114 15.510819 5.406865 -0.561786 O 19.306935 6.757658 6.171082 -0.580383 O 20.611283 7.289867 4.421141 -0.566501 O 18.663739 2.926780 5.318225 -0.553849 O 19.497662 3.616639 3.348089 -0.595404 O 28.346196 15.588057 12.701036 -0.589930 O 29.537609 15.094457 14.530809 -0.566285 O 12.755683 10.842623 14.534370 -0.554219 O 12.887252 9.711057 12.597216 -0.600312 O 26.122164 16.961518 13.823187 -0.566719 O 27.164124 16.183414 15.674324 -0.571991 O 29.799380 17.988536 12.835027 -0.592935 O 30.846917 17.540511 14.776866 -0.561786 O 20.087465 16.271749 15.541083 -0.580383 O 21.191137 17.147235 13.791142 -0.566501 O 16.433745 17.590711 14.688225 -0.553849 O 17.444001 17.978933 12.718089 -0.595404 O 15.646341 8.163902 15.408966 -0.589930 O 15.491948 6.883563 13.579192 -0.566285 O 27.430161 19.421115 13.575632 -0.554219 O 28.351641 18.751320 15.512785 -0.600312 O 15.540642 10.775710 14.286815 -0.566719 O 15.707482 9.486024 12.435677 -0.571991 O 12.841668 8.075299 15.274975 -0.592935 O 12.718147 6.942690 13.333136 -0.561786 O 19.102326 15.695851 12.568919 -0.580383 O 17.797978 15.163642 14.318860 -0.566501 O 19.745522 19.526729 13.421776 -0.553849 O 18.911599 18.836870 15.391912 -0.595404 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 10.614252 4.910044 5.858124 1.053222 72.849505 0.12643428E+04 0.36515762E+05 14.582688 11.824716 0.329806 2.014089 0.997413 41.340974 107.888744 0.511379 0.414713 -1.132432 0.050675 -0.023653 0.197256 0.205030 0.004107 0.049851 -0.020394 0.043646 0.425133 -0.096330 -0.059055 0.155385 18.444117 21.032721 -0.167025 -5.083773 21.542429 3.028909 12.757202 0.000000 2 Zn 9.328637 5.617025 3.244082 1.056221 71.859836 0.12602220E+04 0.36364409E+05 14.461318 11.812384 0.344747 2.019978 0.997360 41.231129 107.528726 0.511231 0.415202 -1.132181 -0.051311 0.027791 -0.198353 0.206759 -0.018596 0.046399 -0.028295 -0.022649 0.426624 -0.096574 -0.059416 0.155990 18.138302 21.225429 0.498537 -5.197851 20.484693 2.517523 12.704782 0.000001 3 Zn 20.217381 5.566883 3.387443 1.051487 72.631172 0.12686115E+04 0.36672644E+05 14.558277 11.848322 0.328558 2.013263 0.997482 41.380829 108.068369 0.510595 0.414970 -1.132173 0.048404 0.032263 -0.190573 0.199253 0.018451 -0.045364 -0.030996 -0.033276 0.401635 -0.096174 -0.052618 0.148792 18.340616 22.220759 -1.293271 5.234699 20.036597 2.377055 12.764492 0.000000 4 Zn 24.196418 12.849986 3.511876 1.053222 72.849493 0.12643424E+04 0.36515748E+05 14.582686 11.824714 0.329806 2.014089 0.997413 41.340970 107.888731 0.511379 0.414713 -1.132432 -0.004251 -0.055762 -0.197256 0.205030 0.020788 0.006686 0.053445 -0.015613 0.425133 -0.096330 -0.059055 0.155385 18.444114 21.276939 -0.304526 0.145240 21.298206 -5.915903 12.757198 0.000000 5 Zn 24.211090 14.317096 6.125919 1.056221 71.859821 0.12602214E+04 0.36364389E+05 14.461317 11.812382 0.344746 2.019978 0.997360 41.231118 107.528695 0.511231 0.415202 -1.132181 0.000956 0.058345 0.198353 0.206758 -0.019326 -0.001892 0.054314 -0.020053 0.426623 -0.096574 -0.059416 0.155990 18.138301 21.089234 0.575216 -0.356339 20.620886 -5.764425 12.704781 0.000001 6 Zn 18.912753 4.804216 5.982558 1.051487 72.631160 0.12686113E+04 0.36672638E+05 14.558274 11.848321 0.328558 2.013263 0.997482 41.380831 108.068371 0.510595 0.414970 -1.132173 -0.051861 -0.026350 0.190573 0.199253 -0.004656 -0.049265 -0.024323 0.048809 0.401635 -0.096174 -0.052618 0.148792 18.340611 19.456539 0.263016 4.639474 22.800803 3.395247 12.764491 0.000000 7 Zn 27.795009 17.543465 12.881877 1.053221 72.849463 0.12643421E+04 0.36515734E+05 14.582680 11.824711 0.329806 2.014089 0.997413 41.340972 107.888720 0.511379 0.414713 -1.132432 -0.050675 0.023653 -0.197256 0.205030 0.004107 0.049851 -0.020394 0.043646 0.425133 -0.096330 -0.059055 0.155384 18.444106 21.032710 -0.167025 -5.083768 21.542414 3.028905 12.757194 0.000000 8 Zn 29.080624 16.836484 15.495919 1.056220 71.859883 0.12602232E+04 0.36364454E+05 14.461326 11.812391 0.344746 2.019978 0.997360 41.231137 107.528772 0.511231 0.415202 -1.132180 0.051311 -0.027791 0.198353 0.206759 -0.018596 0.046399 -0.028295 -0.022649 0.426624 -0.096574 -0.059416 0.155990 18.138308 21.225436 0.498537 -5.197851 20.484699 2.517523 12.704790 0.000001 9 Zn 18.191880 16.886626 15.352558 1.051487 72.631152 0.12686112E+04 0.36672636E+05 14.558273 11.848320 0.328558 2.013263 0.997482 41.380829 108.068363 0.510595 0.414970 -1.132173 -0.048404 -0.032263 0.190573 0.199253 0.018451 -0.045364 -0.030996 -0.033276 0.401635 -0.096174 -0.052618 0.148792 18.340608 22.220755 -1.293273 5.234696 20.036582 2.377051 12.764489 0.000000 10 Zn 14.212843 9.603523 15.228125 1.053222 72.849442 0.12643414E+04 0.36515711E+05 14.582677 11.824708 0.329806 2.014089 0.997413 41.340966 107.888697 0.511379 0.414713 -1.132432 0.004251 0.055762 0.197256 0.205030 0.020788 0.006686 0.053445 -0.015613 0.425133 -0.096330 -0.059055 0.155385 18.444102 21.276924 -0.304525 0.145240 21.298193 -5.915897 12.757189 0.000000 11 Zn 14.198171 8.136413 12.614082 1.056221 71.859840 0.12602220E+04 0.36364412E+05 14.461320 11.812386 0.344746 2.019978 0.997360 41.231122 107.528719 0.511231 0.415202 -1.132181 -0.000956 -0.058345 -0.198353 0.206758 -0.019326 -0.001892 0.054314 -0.020053 0.426623 -0.096574 -0.059416 0.155990 18.138301 21.089233 0.575218 -0.356340 20.620886 -5.764422 12.704785 0.000001 12 Zn 19.496508 17.649293 12.757443 1.051487 72.631149 0.12686112E+04 0.36672636E+05 14.558273 11.848320 0.328558 2.013263 0.997482 41.380830 108.068367 0.510595 0.414970 -1.132173 0.051861 0.026350 -0.190573 0.199253 -0.004656 -0.049266 -0.024323 0.048809 0.401635 -0.096174 -0.052618 0.148792 18.340606 19.456527 0.263020 4.639470 22.800803 3.395247 12.764489 0.000000 13 H 10.048762 8.661066 7.655290 0.131594 1.460025 0.11422455E+02 0.12136002E+03 2.054468 1.923773 -1.408287 2.220019 0.993014 3.650840 10.291177 0.474472 1.215009 -0.725399 0.025865 -0.026282 0.015445 0.039978 -0.008886 0.004482 -0.011432 0.008076 -0.016258 -0.015272 -0.002015 0.017287 2.102513 2.043851 -0.475399 0.303933 2.274864 -0.038927 1.988825 0.000000 14 H 7.669820 9.548334 4.499474 0.129161 1.248311 0.95100964E+01 0.96197981E+02 1.821343 1.731296 -1.271705 2.282768 0.995504 3.450581 9.388328 0.512314 1.181923 -0.732852 -0.014295 -0.009664 -0.039465 0.043072 0.002785 0.007176 0.004529 0.004637 0.034037 -0.009397 -0.006046 0.015444 1.853012 1.643567 -0.098661 0.277197 1.757388 0.194796 2.158081 0.000000 15 H 27.268222 12.066032 7.681526 0.123629 1.499516 0.12007415E+02 0.12973391E+03 2.102129 1.976208 -1.662860 2.083204 0.991655 3.939259 11.355950 0.464788 1.219683 -0.721597 -0.014764 0.031390 0.009386 0.035937 -0.006102 -0.012523 -0.004209 -0.014626 -0.042307 -0.022720 0.006140 0.016580 2.152764 1.882895 -0.329727 0.156795 2.423946 0.352296 2.151450 0.000000 16 H 12.800634 7.485340 1.602270 0.126003 1.529771 0.12260250E+02 0.13298941E+03 2.123552 1.992918 -1.648362 2.091745 0.991585 3.912817 11.255457 0.464812 1.214817 -0.723232 -0.035646 0.008305 -0.008568 0.037590 -0.006359 0.003967 0.011788 0.017009 -0.047055 -0.023243 0.004781 0.018462 2.174746 2.561123 -0.162804 0.214859 1.832020 -0.373455 2.131094 0.000001 17 H 16.866915 7.366435 1.669734 0.131191 1.457767 0.11399457E+02 0.12101191E+03 2.049922 1.919943 -1.410690 2.218470 0.993057 3.643419 10.254018 0.475815 1.212618 -0.726013 0.036685 0.008373 -0.013482 0.039971 0.008477 -0.010757 0.003393 0.015574 -0.016818 -0.015793 -0.001913 0.017706 2.097498 2.640907 0.096136 -0.172093 1.713656 -0.251875 1.937931 0.000001 18 H 14.754957 5.629890 4.660638 0.130656 1.221205 0.92637329E+01 0.93116461E+02 1.793805 1.707326 -1.272749 2.281359 0.995555 3.443397 9.346936 0.516402 1.179989 -0.732968 -0.000984 -0.019703 0.038510 0.043269 0.000803 -0.000187 -0.008802 -0.009024 0.032093 -0.009960 -0.005505 0.015465 1.825678 1.801423 0.004435 -0.011389 1.623203 -0.373695 2.052409 0.000001 19 H 7.126681 3.437117 7.522236 0.128659 1.439398 0.11289566E+02 0.11958674E+03 2.033072 1.910546 -1.395326 2.223528 0.993201 3.651037 10.273137 0.476904 1.212465 -0.725846 0.036188 -0.008507 0.013942 0.039703 -0.008324 0.010655 0.002282 0.012778 -0.020601 -0.015081 -0.002136 0.017217 2.078203 2.620449 -0.101154 0.155267 1.649504 -0.213510 1.964656 0.000000 20 H 22.513649 3.501955 7.621558 0.121711 1.506013 0.12067061E+02 0.13041002E+03 2.100049 1.974882 -1.659413 2.083569 0.991827 3.934890 11.307892 0.467611 1.212026 -0.723454 -0.034613 -0.003872 0.009841 0.036193 0.004880 -0.004463 0.009385 0.012204 -0.055174 -0.022832 0.005780 0.017052 2.149538 2.552032 0.075347 -0.231755 1.688160 -0.283051 2.208423 -0.000000 21 H 5.045644 4.759719 4.315822 0.127042 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0.95100944E+01 0.96197962E+02 1.821344 1.731297 -1.271705 2.282768 0.995504 3.450580 9.388327 0.512313 1.181923 -0.732852 0.014295 0.009664 0.039465 0.043072 0.002785 0.007176 0.004529 0.004637 0.034037 -0.009397 -0.006046 0.015444 1.853012 1.643567 -0.098661 0.277197 1.757388 0.194796 2.158081 0.000000 33 H 11.141039 10.387477 11.058475 0.123631 1.499451 0.12006746E+02 0.12972477E+03 2.102063 1.976149 -1.662825 2.083222 0.991656 3.939174 11.355594 0.464797 1.219678 -0.721599 0.014763 -0.031391 -0.009388 0.035937 -0.006101 -0.012522 -0.004208 -0.014626 -0.042302 -0.022718 0.006139 0.016579 2.152697 1.882838 -0.329710 0.156787 2.423866 0.352282 2.151385 0.000000 34 H 25.608627 14.968169 17.137731 0.126005 1.529700 0.12259515E+02 0.13297931E+03 2.123479 1.992853 -1.648328 2.091763 0.991586 3.912726 11.255071 0.464822 1.214810 -0.723234 0.035646 -0.008306 0.008569 0.037590 -0.006359 0.003967 0.011786 0.017007 -0.047051 -0.023241 0.004781 0.018460 2.174671 2.561027 -0.162798 0.214851 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-0.331219 1.754735 0.173411 2.052409 0.000001 46 H 11.218351 7.287128 16.892237 0.128658 1.439447 0.11290057E+02 0.11959336E+03 2.033126 1.910594 -1.395355 2.223513 0.993201 3.651100 10.273408 0.476896 1.212472 -0.725844 0.010341 0.035708 0.013942 0.039703 0.001146 0.007218 0.008165 -0.020861 -0.020606 -0.015083 -0.002135 0.017218 2.078259 1.796758 0.362635 -0.109880 2.473312 0.240055 1.964707 0.000000 47 H 18.823714 20.663281 16.991559 0.121713 1.505941 0.12066315E+02 0.13039982E+03 2.099975 1.974815 -1.659379 2.083587 0.991827 3.934795 11.307490 0.467621 1.212019 -0.723456 -0.020356 -0.028261 0.009843 0.036193 0.007748 0.005987 -0.008493 0.002016 -0.055168 -0.022829 0.005779 0.017051 2.149463 1.960441 0.408361 -0.360330 2.279599 -0.063082 2.208348 -0.000000 48 H 11.349887 4.824875 13.685823 0.127042 1.264710 0.96744655E+01 0.98276590E+02 1.837462 1.746219 -1.261849 2.285549 0.995450 3.470010 9.459921 0.510131 1.181957 -0.732878 0.011466 -0.007122 -0.040192 0.042398 -0.002184 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0.037949 0.024507 -0.045676 0.047980 -0.007286 -0.096862 -0.087631 0.038845 0.048785 9.517004 16.187201 -1.229159 1.018412 6.160476 -0.521545 6.203336 0.000001 190 O 21.191137 17.147235 13.791142 -0.566501 29.416844 0.45079540E+03 0.10342303E+05 7.440770 6.434728 0.531352 2.218921 0.998879 27.007082 68.748146 0.775097 0.344439 -1.153924 0.016833 -0.003754 0.023860 0.029441 0.007513 0.018711 -0.001966 -0.122142 0.123404 -0.084902 0.040759 0.044144 8.422879 9.185039 -1.803795 2.987015 7.098606 -2.484100 8.984993 0.000000 191 O 16.433745 17.590711 14.688225 -0.553849 27.711086 0.41700066E+03 0.93772509E+04 7.104883 6.145302 0.600547 2.245232 0.999191 26.603564 66.926058 0.802022 0.339610 -1.158640 -0.011629 0.011058 -0.024626 0.029393 0.011556 0.028621 -0.011940 -0.094618 0.104015 -0.074262 0.027188 0.047074 8.001095 9.142824 -1.376061 2.748057 5.600939 -1.315576 9.259521 0.000000 192 O 17.444001 17.978933 12.718089 -0.595404 34.758486 0.53148904E+03 0.12707375E+05 8.396710 7.049735 0.482022 2.191399 0.998722 27.864857 72.435119 0.730570 0.350657 -1.148655 -0.042440 0.013680 -0.003606 0.044736 0.024028 -0.057225 0.037952 -0.056975 -0.120307 -0.097380 0.034623 0.062757 9.766972 16.571424 -1.590251 0.411267 6.265038 -0.176594 6.464453 0.000000 193 O 15.646341 8.163902 15.408966 -0.589930 33.013745 0.49464500E+03 0.11607791E+05 8.068970 6.751427 0.521772 2.207415 0.999002 27.496071 70.650069 0.755303 0.345564 -1.153675 0.026629 -0.026780 -0.008393 0.038687 0.020137 -0.063060 0.026358 -0.027425 -0.114162 -0.091874 0.041437 0.050437 9.463328 9.085441 -4.687854 0.837648 13.034723 -0.541120 6.269820 0.000000 194 O 15.491948 6.883563 13.579192 -0.566285 29.233520 0.44501298E+03 0.10178144E+05 7.410873 6.388867 0.551266 2.225821 0.998927 26.957610 68.547119 0.778581 0.343959 -1.154168 0.012404 -0.010414 0.022159 0.027447 0.053624 0.010420 -0.018407 0.059425 0.111460 -0.083587 0.040791 0.042796 8.424145 8.555069 -2.129677 3.385255 7.318421 -1.849128 9.398945 0.000000 195 O 27.430161 19.421115 13.575632 -0.554219 27.502938 0.41602885E+03 0.93508962E+04 7.065000 6.140644 0.602902 2.245509 0.999168 26.629256 66.996900 0.801753 0.339888 -1.158285 -0.004249 0.014218 0.024857 0.028949 0.035400 -0.004255 0.030248 0.074011 0.102775 -0.076328 0.030021 0.046308 7.901277 5.401909 -0.654009 0.138996 9.281793 3.016749 9.020128 0.000001 196 O 28.351641 18.751320 15.512785 -0.600312 35.340452 0.53592787E+03 0.12842618E+05 8.497904 7.079323 0.473475 2.187340 0.998715 27.951268 72.787500 0.728871 0.350678 -1.148419 -0.012183 0.044901 0.003856 0.046684 0.008278 -0.006766 -0.069812 0.068620 -0.110402 -0.096945 0.036975 0.059970 9.949215 7.484797 -3.703319 -0.058266 15.889400 0.518236 6.473449 0.000000 197 O 15.540642 10.775710 14.286815 -0.566719 29.818885 0.45243775E+03 0.10384442E+05 7.506944 6.434171 0.543887 2.222887 0.998987 26.995924 68.626907 0.777722 0.343129 -1.155578 0.014601 0.012928 -0.023044 0.030188 -0.053748 -0.017543 -0.016537 0.042603 0.127174 -0.083422 0.034490 0.048933 8.567550 9.120814 2.256940 -3.600034 7.369153 -1.697218 9.212683 0.000001 198 O 15.707482 9.486024 12.435677 -0.571991 31.857628 0.47812504E+03 0.11127402E+05 7.876318 6.643760 0.550553 2.223472 0.999097 27.152669 69.522945 0.760214 0.346193 -1.152927 0.030654 0.022123 0.005998 0.038276 -0.021147 0.062711 0.023332 -0.031195 -0.102536 -0.089590 0.039903 0.049687 9.090206 9.226435 4.548977 -0.739704 11.929727 -0.236714 6.114456 0.000001 199 O 12.841668 8.075299 15.274975 -0.592935 35.147541 0.52643707E+03 0.12555784E+05 8.464390 7.005606 0.455955 2.183457 0.998724 27.798196 72.158588 0.734569 0.349604 -1.149591 -0.031062 -0.030932 -0.001308 0.043856 -0.032484 0.063377 0.028835 -0.015744 -0.127307 -0.097726 0.036489 0.061237 10.052891 10.390637 5.540009 -0.523845 13.302543 -0.490032 6.465491 -0.000000 200 O 12.718147 6.942690 13.333136 -0.561786 28.015084 0.42798951E+03 0.96872851E+04 7.163625 6.234044 0.600280 2.241742 0.999117 26.826320 67.709778 0.794693 0.340516 -1.157852 -0.012257 -0.008317 0.024265 0.028429 -0.048131 -0.026434 -0.016014 0.031132 0.114311 -0.076789 0.024959 0.051830 8.048950 7.743950 2.068513 -2.625409 7.010956 -1.706277 9.391943 0.000000 201 O 19.102326 15.695851 12.568919 -0.580383 32.880766 0.48624991E+03 0.11363778E+05 8.053478 6.692585 0.487515 2.200580 0.998975 27.290746 70.012533 0.758723 0.345430 -1.153613 -0.008871 -0.036035 0.007933 0.037949 0.009595 0.019400 -0.063340 0.045686 -0.096862 -0.087631 0.038845 0.048785 9.517008 7.522868 3.648981 0.045171 14.824821 1.143300 6.203336 0.000001 202 O 17.797978 15.163642 14.318860 -0.566501 29.416840 0.45079539E+03 0.10342303E+05 7.440769 6.434728 0.531351 2.218921 0.998879 27.007080 68.748139 0.775097 0.344439 -1.153924 -0.004987 -0.016510 -0.023860 0.029440 -0.048320 0.007467 0.017269 0.076192 0.123404 -0.084902 0.040759 0.044144 8.422878 6.058536 -0.043532 -0.699174 10.225109 3.821538 8.984990 0.000000 203 O 19.745522 19.526729 13.421776 -0.553849 27.711091 0.41700086E+03 0.93772563E+04 7.104884 6.145303 0.600547 2.245232 0.999191 26.603563 66.926052 0.802022 0.339610 -1.158640 -0.003931 0.015559 0.024626 0.029393 -0.034456 0.003637 0.030798 0.068832 0.104015 -0.074262 0.027188 0.047074 8.001096 5.276896 0.800509 0.201828 9.466867 3.040035 9.259523 0.000000 204 O 18.911599 18.836870 15.391912 -0.595404 34.758473 0.53148858E+03 0.12707362E+05 8.396708 7.049732 0.482022 2.191399 0.998722 27.864856 72.435117 0.730570 0.350657 -1.148655 0.008901 0.043693 0.003606 0.044736 -0.011895 0.004996 -0.068484 0.070637 -0.120307 -0.097380 0.034623 0.062757 9.766970 7.386004 3.581265 0.047887 15.450457 0.445010 6.464450 0.000000 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000095 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= 964174 The rms potential error without charges in kcal/mol is= 5.07519 The rms potential error with partial charges in kcal/mol is= 0.81584 The RRMSE value at monopole order= 0.16075 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.81227 The RRMSE value at monopole order with cloud penetration is= 0.16005 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.82334 The RRMSE value at dipole order= 0.16223 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.81057 The RRMSE value at dipole order with cloud penetration= 0.15971 ****************************************************** 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.