98 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 7.408700 0.000000 0.000000 }, { -1.265014 14.479546 0.000000 }, { 0.000000 0.000000 16.423600 }] Zn 0.780458 9.858688 7.914861 1.046973 Zn 0.811216 6.937150 6.122225 1.011725 Zn 1.026371 11.860631 16.126661 1.046973 Zn 2.260627 0.302623 14.334025 1.011725 Zn 5.363228 4.620858 8.508739 1.046973 Zn 5.332470 7.542396 10.301375 1.011725 Zn 5.117315 2.618915 0.296939 1.046973 Zn 3.883059 14.176923 2.089575 1.011725 Zn 3.071843 7.239773 8.211800 1.006077 Zn 0.000000 0.000000 0.000000 1.006077 H 5.585418 6.979141 7.817634 0.403844 H 2.323978 9.762110 3.373407 0.129751 H -0.562385 10.558485 3.685456 0.130069 H 4.895125 0.260632 16.029434 0.403844 H -0.517149 11.957209 11.585207 0.129751 H 2.369214 11.160834 11.897256 0.130069 H 0.558268 7.500405 8.605966 0.403844 H 3.819708 4.717436 13.050193 0.129751 H 6.706071 3.921061 12.738144 0.130069 H 1.248561 14.218914 0.394166 0.403844 H 6.660835 2.522337 4.838393 0.129751 H 3.774472 3.318712 4.526344 0.130069 C 5.313932 9.620210 4.603535 -0.005345 C 3.945312 9.376954 4.511563 -0.052743 C 3.231398 9.950344 3.457168 -0.115764 C 3.828280 10.784366 2.537446 -0.054627 C 5.207940 11.003007 2.622849 -0.041300 C 5.928053 10.418033 3.639470 -0.133094 C 6.216117 9.062748 5.677639 0.650129 C 3.210321 8.571891 5.523257 0.619141 C 2.917854 11.385267 1.512614 0.627217 C 5.969620 11.858748 1.630863 0.653368 C 3.901597 12.099109 12.815335 -0.005345 C 5.270217 12.342365 12.723363 -0.052743 C 5.984131 11.768975 11.668968 -0.115764 C 5.387249 10.934953 10.749246 -0.054627 C 4.007589 10.716312 10.834649 -0.041300 C 3.287476 11.301286 11.851270 -0.133094 C 2.999412 12.656571 13.889439 0.650129 C 6.005208 13.147428 13.735057 0.619141 C 6.297675 10.334052 9.724414 0.627217 C 3.245909 9.860571 9.842663 0.653368 C 0.829754 4.859336 11.820065 -0.005345 C 2.198374 5.102592 11.912037 -0.052743 C 2.912288 4.529202 12.966432 -0.115764 C 2.315406 3.695180 13.886154 -0.054627 C 0.935746 3.476539 13.800751 -0.041300 C 0.215633 4.061513 12.784130 -0.133094 C -0.072431 5.416798 10.745961 0.650129 C 2.933365 5.907655 10.900343 0.619141 C 3.225832 3.094279 14.910986 0.627217 C 0.174066 2.620798 14.792737 0.653368 C 2.242089 2.380437 3.608265 -0.005345 C 0.873469 2.137181 3.700237 -0.052743 C 0.159555 2.710571 4.754632 -0.115764 C 0.756437 3.544593 5.674354 -0.054627 C 2.136097 3.763234 5.588951 -0.041300 C 2.856210 3.178260 4.572330 -0.133094 C 3.144274 1.822975 2.534161 0.650129 C 0.138478 1.332118 2.688543 0.619141 C -0.153989 4.145494 6.699186 0.627217 C 2.897777 4.618975 6.580937 0.653368 O 6.500042 7.856602 5.600448 -0.570682 O -0.735473 9.893874 6.482395 -0.573501 O 2.090220 8.112890 5.153726 -0.576515 O 3.738526 8.411168 6.636777 -0.547435 O 2.777350 12.620372 1.428853 -0.584483 O 2.237868 10.612059 0.814611 -0.508405 O -0.410531 11.338932 1.157864 -0.549060 O 5.543105 12.992497 1.384509 -0.571591 O 5.012476 6.566474 8.497571 -0.890710 O 2.715487 13.862717 13.812248 -0.570682 O 2.542302 11.825445 14.694195 -0.573501 O -0.283391 13.606429 13.365526 -0.576515 O 5.477003 13.308151 14.848577 -0.547435 O 6.438179 9.098947 9.640653 -0.584483 O -0.431039 11.107260 9.026411 -0.508405 O 2.217360 10.380387 9.369664 -0.549060 O 3.672424 8.726822 9.596309 -0.571591 O 5.468067 0.673299 0.285771 -0.890710 O -0.356356 6.622944 10.823152 -0.570682 O 6.879159 4.585672 9.941205 -0.573501 O 4.053466 6.366656 11.269874 -0.576515 O 2.405160 6.068378 9.786823 -0.547435 O 3.366336 1.859174 14.994747 -0.584483 O 3.905818 3.867487 15.608989 -0.508405 O 6.554217 3.140614 15.265736 -0.549060 O 0.600581 1.487049 15.039091 -0.571591 O 1.131210 7.913072 7.926029 -0.890710 O 3.428199 0.616829 2.611352 -0.570682 O 3.601384 2.654101 1.729405 -0.573501 O 6.427077 0.873117 3.058074 -0.576515 O 0.666683 1.171395 1.575023 -0.547435 O -0.294493 5.380599 6.782947 -0.584483 O 6.574725 3.372286 7.397189 -0.508405 O 3.926326 4.099159 7.053936 -0.549060 O 2.471262 5.752724 6.827291 -0.571591 O 0.675619 13.806247 16.137829 -0.890710 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 0.780458 9.858688 7.914861 1.046973 69.616126 0.14285989E+04 0.42612105E+05 14.250284 12.688197 0.215395 1.969471 0.997961 42.314985 112.857219 0.485918 0.422592 -1.125182 0.034517 0.046913 -0.036517 0.068744 0.029499 -0.076102 -0.070610 -0.099480 -0.049874 -0.110152 -0.017233 0.127386 15.906574 18.861188 -2.067199 2.534535 12.265886 2.283866 16.592649 -0.000000 2 Zn 0.811216 6.937150 6.122225 1.011725 79.447334 0.15559227E+04 0.47475507E+05 15.440812 13.187553 0.072878 1.915350 0.997686 43.685367 118.365760 0.478909 0.419152 -1.125954 -0.013104 -0.006081 -0.018507 0.023478 0.017825 0.018729 0.019909 0.034618 0.308446 -0.076982 -0.031137 0.108119 17.661002 20.907236 -0.214589 0.376417 20.307236 -1.927330 11.768535 -0.000001 3 Zn 1.026371 11.860631 16.126661 1.046973 69.616114 0.14285986E+04 0.42612094E+05 14.250282 12.688196 0.215395 1.969471 0.997961 42.314983 112.857208 0.485918 0.422592 -1.125183 -0.034517 -0.046913 -0.036517 0.068744 0.029499 0.076102 0.070610 -0.099480 -0.049874 -0.110153 -0.017233 0.127386 15.906572 18.861185 -2.067199 -2.534532 12.265885 -2.283866 16.592646 -0.000000 4 Zn 2.260627 0.302623 14.334025 1.011725 79.447335 0.15559227E+04 0.47475507E+05 15.440812 13.187553 0.072877 1.915350 0.997686 43.685367 118.365760 0.478909 0.419152 -1.125954 0.013104 0.006081 -0.018507 0.023478 0.017825 -0.018729 -0.019909 0.034618 0.308446 -0.076982 -0.031137 0.108119 17.661003 20.907236 -0.214589 -0.376418 20.307236 1.927330 11.768535 -0.000001 5 Zn 5.363228 4.620858 8.508739 1.046973 69.616112 0.14285985E+04 0.42612091E+05 14.250282 12.688196 0.215395 1.969471 0.997961 42.314981 112.857203 0.485918 0.422592 -1.125182 -0.034517 -0.046913 0.036517 0.068744 0.029499 -0.076102 -0.070610 -0.099480 -0.049874 -0.110153 -0.017233 0.127386 15.906572 18.861186 -2.067199 2.534534 12.265885 2.283866 16.592647 -0.000000 6 Zn 5.332470 7.542396 10.301375 1.011725 79.447327 0.15559226E+04 0.47475500E+05 15.440811 13.187552 0.072878 1.915350 0.997686 43.685365 118.365752 0.478909 0.419152 -1.125954 0.013104 0.006081 0.018507 0.023478 0.017825 0.018729 0.019909 0.034618 0.308446 -0.076982 -0.031136 0.108119 17.661001 20.907235 -0.214590 0.376417 20.307235 -1.927330 11.768535 -0.000001 7 Zn 5.117315 2.618915 0.296939 1.046973 69.616115 0.14285985E+04 0.42612092E+05 14.250282 12.688196 0.215395 1.969471 0.997961 42.314981 112.857204 0.485918 0.422592 -1.125182 0.034517 0.046913 0.036517 0.068744 0.029499 0.076102 0.070610 -0.099480 -0.049874 -0.110152 -0.017233 0.127386 15.906573 18.861187 -2.067199 -2.534533 12.265885 -2.283866 16.592647 -0.000000 8 Zn 3.883059 14.176923 2.089575 1.011725 79.447325 0.15559225E+04 0.47475499E+05 15.440811 13.187552 0.072878 1.915350 0.997686 43.685364 118.365749 0.478909 0.419152 -1.125954 -0.013104 -0.006081 0.018507 0.023478 0.017825 -0.018729 -0.019909 0.034618 0.308446 -0.076982 -0.031137 0.108119 17.661001 20.907234 -0.214589 -0.376417 20.307235 1.927330 11.768534 -0.000001 9 Zn 3.071843 7.239773 8.211800 1.006077 70.334522 0.13266082E+04 0.39250226E+05 15.723089 13.330423 0.044428 1.903444 0.997536 44.285768 121.702073 0.412126 0.502315 -1.066450 0.000000 -0.000000 -0.000000 0.000000 0.013765 0.004864 0.002126 0.085563 -0.108133 -0.036499 -0.026731 0.063229 18.716282 18.540305 0.128371 1.808041 16.443728 -0.030770 21.164812 -0.000001 10 Zn 0.000000 0.000000 0.000000 1.006077 70.334522 0.13266082E+04 0.39250226E+05 15.723089 13.330423 0.044428 1.903444 0.997536 44.285768 121.702073 0.412126 0.502315 -1.066450 -0.000000 0.000000 -0.000000 0.000000 0.013765 -0.004864 -0.002126 0.085563 -0.108133 -0.036499 -0.026731 0.063229 18.716282 18.540305 0.128371 -1.808041 16.443728 0.030770 21.164812 -0.000001 11 H 5.585418 6.979141 7.817634 0.403844 0.569132 0.39636343E+01 0.34568925E+02 1.397281 1.375639 -2.054407 2.035214 0.992622 3.264902 10.385733 0.392254 1.790387 -0.615592 0.012548 0.015458 -0.019594 0.027934 0.003850 -0.000901 -0.000337 -0.001980 -0.001155 -0.003858 -0.000453 0.004311 1.427456 1.488154 0.051697 -0.176029 1.335316 -0.101694 1.458898 0.000000 12 H 2.323978 9.762110 3.373407 0.129751 1.039917 0.75569571E+01 0.72977992E+02 1.680334 1.595738 -1.072516 2.381834 0.997574 3.384250 9.329233 0.501942 1.263593 -0.712752 -0.038977 -0.011884 -0.007702 0.041470 0.001054 0.004505 -0.000649 0.020228 -0.021862 -0.008561 -0.006159 0.014720 1.708275 2.181653 0.156010 0.054530 1.440186 -0.177131 1.502987 0.000001 13 H -0.562385 10.558485 3.685456 0.130069 1.010254 0.73047383E+01 0.69923239E+02 1.654004 1.574937 -0.879802 2.476664 0.999129 3.281593 8.996813 0.502500 1.273365 -0.711614 0.039546 0.005121 0.001493 0.039904 0.003895 0.003538 -0.006145 0.015879 -0.025478 -0.013705 0.000396 0.013310 1.678797 2.193100 0.099187 0.033746 1.373155 -0.160222 1.470136 0.000000 14 H 4.895125 0.260632 16.029434 0.403844 0.569132 0.39636341E+01 0.34568922E+02 1.397281 1.375639 -2.054407 2.035214 0.992622 3.264902 10.385732 0.392254 1.790386 -0.615592 -0.012548 -0.015458 -0.019594 0.027934 0.003850 0.000901 0.000337 -0.001980 -0.001155 -0.003858 -0.000453 0.004311 1.427456 1.488154 0.051697 0.176029 1.335315 0.101694 1.458898 0.000000 15 H -0.517149 11.957209 11.585207 0.129751 1.039917 0.75569577E+01 0.72977995E+02 1.680334 1.595737 -1.072516 2.381833 0.997574 3.384250 9.329231 0.501943 1.263592 -0.712752 0.038977 0.011884 -0.007702 0.041470 0.001054 -0.004505 0.000649 0.020228 -0.021862 -0.008561 -0.006159 0.014720 1.708275 2.181653 0.156010 -0.054530 1.440185 0.177131 1.502987 0.000001 16 H 2.369214 11.160834 11.897256 0.130069 1.010253 0.73047349E+01 0.69923206E+02 1.654005 1.574937 -0.879802 2.476664 0.999129 3.281592 8.996813 0.502500 1.273366 -0.711614 -0.039546 -0.005121 0.001493 0.039904 0.003895 -0.003538 0.006145 0.015879 -0.025478 -0.013705 0.000396 0.013310 1.678797 2.193100 0.099187 -0.033746 1.373155 0.160222 1.470137 0.000000 17 H 0.558268 7.500405 8.605966 0.403844 0.569132 0.39636348E+01 0.34568929E+02 1.397281 1.375639 -2.054407 2.035215 0.992622 3.264902 10.385731 0.392254 1.790386 -0.615592 -0.012548 -0.015458 0.019594 0.027934 0.003850 -0.000901 -0.000337 -0.001980 -0.001155 -0.003858 -0.000453 0.004311 1.427456 1.488154 0.051697 -0.176029 1.335315 -0.101694 1.458898 0.000000 18 H 3.819708 4.717436 13.050193 0.129751 1.039917 0.75569574E+01 0.72977994E+02 1.680334 1.595737 -1.072516 2.381833 0.997574 3.384250 9.329232 0.501943 1.263593 -0.712752 0.038977 0.011884 0.007702 0.041470 0.001054 0.004505 -0.000649 0.020228 -0.021862 -0.008561 -0.006159 0.014720 1.708275 2.181653 0.156010 0.054530 1.440185 -0.177131 1.502987 0.000001 19 H 6.706071 3.921061 12.738144 0.130069 1.010254 0.73047381E+01 0.69923239E+02 1.654004 1.574937 -0.879802 2.476664 0.999129 3.281593 8.996814 0.502500 1.273365 -0.711614 -0.039546 -0.005121 -0.001493 0.039904 0.003895 0.003538 -0.006145 0.015879 -0.025478 -0.013705 0.000396 0.013310 1.678797 2.193100 0.099187 0.033746 1.373155 -0.160222 1.470136 0.000000 20 H 1.248561 14.218914 0.394166 0.403844 0.569132 0.39636348E+01 0.34568929E+02 1.397281 1.375639 -2.054407 2.035215 0.992622 3.264902 10.385731 0.392254 1.790386 -0.615592 0.012548 0.015458 0.019594 0.027934 0.003850 0.000901 0.000337 -0.001980 -0.001155 -0.003858 -0.000453 0.004311 1.427456 1.488154 0.051697 0.176029 1.335315 0.101694 1.458898 0.000000 21 H 6.660835 2.522337 4.838393 0.129751 1.039917 0.75569574E+01 0.72977994E+02 1.680334 1.595737 -1.072516 2.381833 0.997574 3.384250 9.329232 0.501943 1.263593 -0.712752 -0.038977 -0.011884 0.007702 0.041470 0.001054 -0.004505 0.000649 0.020228 -0.021862 -0.008561 -0.006159 0.014720 1.708275 2.181653 0.156010 -0.054530 1.440185 0.177131 1.502987 0.000001 22 H 3.774472 3.318712 4.526344 0.130069 1.010254 0.73047378E+01 0.69923238E+02 1.654005 1.574937 -0.879802 2.476664 0.999129 3.281593 8.996815 0.502500 1.273365 -0.711614 0.039546 0.005121 -0.001493 0.039904 0.003895 -0.003538 0.006145 0.015879 -0.025478 -0.013705 0.000396 0.013310 1.678797 2.193100 0.099187 -0.033746 1.373155 0.160222 1.470137 0.000000 23 C 5.313932 9.620210 4.603535 -0.005345 41.960804 0.44324958E+03 0.10391142E+05 10.470673 7.003319 -0.148885 1.960231 0.998733 27.104678 75.881011 0.629652 0.414945 -1.073366 -0.016087 0.016799 -0.034841 0.041891 -0.004537 -0.008195 0.038912 -0.058028 0.003106 -0.032913 -0.023942 0.056855 13.719289 14.667759 -0.416050 2.998693 10.734476 -7.582886 15.755631 -0.000000 24 C 3.945312 9.376954 4.511563 -0.052743 42.625559 0.44194306E+03 0.10342174E+05 10.512211 6.937141 0.064099 2.022795 0.999427 27.396303 76.371226 0.640965 0.408344 -1.078792 0.015225 0.015804 -0.041663 0.047090 0.007404 0.011565 0.017792 -0.022696 0.009554 -0.019150 -0.009567 0.028718 13.929391 13.949861 2.560647 -1.199421 11.564774 -8.416107 16.273539 -0.000001 25 C 3.231398 9.950344 3.457168 -0.115764 38.921287 0.43456688E+03 0.10250325E+05 10.113364 7.040348 -0.082119 1.945480 0.999536 29.634426 86.286554 0.607103 0.427723 -1.053515 0.027280 -0.018017 -0.007000 0.033434 -0.004856 -0.000707 0.041225 -0.002149 -0.060126 -0.048623 0.008410 0.040213 12.878678 10.518340 0.746896 0.705689 11.993471 -8.756394 16.124222 0.000001 26 C 3.828280 10.784366 2.537446 -0.054627 42.054159 0.45218194E+03 0.10650692E+05 10.412844 7.037833 0.018338 2.003972 0.999211 27.647883 77.516620 0.633061 0.410767 -1.076373 0.022925 -0.039054 0.019421 0.049274 -0.006718 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O -0.356356 6.622944 10.823152 -0.570682 33.718237 0.49339797E+03 0.11629519E+05 8.286669 6.854943 0.311108 2.154491 0.995994 27.456022 71.872509 0.727612 0.357143 -1.138473 0.020259 -0.012388 -0.013275 0.027205 -0.007703 -0.064233 -0.021375 -0.038848 -0.116450 -0.090192 0.038127 0.052065 9.451591 9.541986 -4.391865 1.430732 12.863144 -1.848171 5.949642 -0.000001 82 O 6.879159 4.585672 9.941205 -0.573501 32.602324 0.49921355E+03 0.11777266E+05 8.024686 6.854206 0.465888 2.194882 0.997587 27.585388 71.768113 0.735680 0.352906 -1.144187 0.038403 0.014889 -0.000506 0.041192 0.045581 -0.032708 0.035698 0.027027 0.092023 -0.083280 0.031227 0.052053 8.777157 7.998400 0.866731 4.051152 6.445798 1.754022 11.887275 -0.000000 83 O 4.053466 6.366656 11.269874 -0.576515 33.702344 0.49093428E+03 0.11524465E+05 8.192964 6.773478 0.494368 2.210310 0.998282 27.317267 70.710281 0.744522 0.350454 -1.147094 -0.033901 -0.007546 -0.000957 0.034744 0.004659 0.009645 0.024048 0.034875 -0.140816 -0.056781 0.013175 0.043606 9.227925 13.069241 4.234102 -0.791912 7.959393 -1.537271 6.655142 -0.000001 84 O 2.405160 6.068378 9.786823 -0.547435 37.219237 0.55909580E+03 0.13583262E+05 8.935532 7.379397 0.170358 2.119258 0.994767 27.366594 72.502809 0.690242 0.365247 -1.133197 -0.006680 0.008779 0.019754 0.022626 -0.043030 0.026538 0.025819 -0.026994 0.080717 -0.072160 0.029576 0.042584 10.359747 8.064510 0.354282 1.026871 7.194426 -4.073886 15.820304 -0.000001 85 O 3.366336 1.859174 14.994747 -0.584483 39.181302 0.59203223E+03 0.14589756E+05 9.175280 7.557096 0.234309 2.122500 0.995889 28.122403 75.020698 0.687081 0.361739 -1.136012 0.010169 0.023325 0.004668 0.025870 -0.010946 -0.082373 0.000632 -0.052833 -0.077240 -0.102589 0.036900 0.065689 10.445848 8.304089 -0.122737 1.564280 16.249599 -1.772197 6.783856 0.000001 86 O 3.905818 3.867487 15.608989 -0.508405 26.004458 0.38633252E+03 0.85422349E+04 6.827398 5.959998 0.597689 2.266489 0.998147 25.887209 65.047341 0.803403 0.344796 -1.151696 -0.006375 -0.002617 -0.009045 0.011371 0.041964 -0.013670 0.032492 0.081893 0.110629 -0.087093 0.040193 0.046900 7.273242 7.598356 0.728917 2.854732 6.527728 0.508254 7.693642 0.000002 87 O 6.554217 3.140614 15.265736 -0.549060 32.013074 0.44077936E+03 0.10048031E+05 7.857450 6.362142 0.755218 2.302961 0.998922 26.535957 67.161949 0.780243 0.344363 -1.154888 0.010319 -0.017155 -0.034109 0.039550 -0.018046 0.014677 0.054262 0.075993 0.020935 -0.081301 0.037768 0.043532 8.881363 13.192171 -1.221746 -4.284509 5.877238 -0.309425 7.574680 0.000000 88 O 0.600581 1.487049 15.039091 -0.571591 43.399427 0.62236274E+03 0.15543952E+05 9.883119 7.774700 -0.027263 2.039583 0.996339 28.164701 75.860785 0.673338 0.364213 -1.133059 -0.025249 0.030199 0.011643 0.041050 -0.003992 0.079274 0.025091 -0.020595 -0.020113 -0.090220 0.014049 0.076172 11.693443 8.951642 -2.822948 -0.240216 17.471440 -4.626553 8.657246 -0.000001 89 O 1.131210 7.913072 7.926029 -0.890710 47.303296 0.99415379E+03 0.27844237E+05 10.205709 9.532829 -0.355346 1.876001 0.995587 33.625456 95.127575 0.637974 0.342785 -1.153253 0.029502 0.000129 -0.010732 0.031394 0.022828 -0.039472 -0.028771 -0.030912 0.036903 -0.047863 -0.015326 0.063189 11.151589 12.596384 -1.755890 -0.662362 10.590390 0.631622 10.267992 -0.000000 90 O 3.428199 0.616829 2.611352 -0.570682 33.718236 0.49339795E+03 0.11629518E+05 8.286669 6.854943 0.311108 2.154491 0.995994 27.456022 71.872507 0.727612 0.357143 -1.138473 -0.020259 0.012388 -0.013275 0.027205 -0.007703 0.064233 0.021375 -0.038848 -0.116450 -0.090192 0.038127 0.052065 9.451590 9.541985 -4.391864 -1.430732 12.863144 1.848170 5.949641 -0.000001 91 O 3.601384 2.654101 1.729405 -0.573501 32.602328 0.49921362E+03 0.11777268E+05 8.024687 6.854207 0.465888 2.194882 0.997587 27.585388 71.768116 0.735680 0.352906 -1.144187 -0.038403 -0.014889 -0.000506 0.041192 0.045581 0.032708 -0.035698 0.027027 0.092023 -0.083280 0.031227 0.052053 8.777159 7.998401 0.866731 -4.051153 6.445799 -1.754023 11.887276 -0.000000 92 O 6.427077 0.873117 3.058074 -0.576515 33.702341 0.49093422E+03 0.11524463E+05 8.192963 6.773477 0.494368 2.210310 0.998282 27.317267 70.710278 0.744522 0.350454 -1.147094 0.033901 0.007546 -0.000957 0.034744 0.004659 -0.009645 -0.024048 0.034874 -0.140816 -0.056781 0.013175 0.043606 9.227924 13.069239 4.234101 0.791912 7.959392 1.537271 6.655142 -0.000001 93 O 0.666683 1.171395 1.575023 -0.547435 37.219237 0.55909580E+03 0.13583262E+05 8.935532 7.379397 0.170358 2.119258 0.994767 27.366594 72.502809 0.690242 0.365247 -1.133197 0.006680 -0.008779 0.019754 0.022626 -0.043030 -0.026538 -0.025819 -0.026994 0.080717 -0.072160 0.029576 0.042584 10.359747 8.064510 0.354282 -1.026871 7.194426 4.073886 15.820304 -0.000001 94 O -0.294493 5.380599 6.782947 -0.584483 39.181300 0.59203220E+03 0.14589755E+05 9.175280 7.557096 0.234309 2.122500 0.995889 28.122402 75.020695 0.687081 0.361739 -1.136012 -0.010169 -0.023325 0.004668 0.025870 -0.010946 0.082373 -0.000632 -0.052833 -0.077240 -0.102589 0.036900 0.065689 10.445848 8.304089 -0.122737 -1.564280 16.249598 1.772197 6.783856 0.000001 95 O 6.574725 3.372286 7.397189 -0.508405 26.004445 0.38633228E+03 0.85422282E+04 6.827394 5.959995 0.597689 2.266489 0.998147 25.887207 65.047326 0.803404 0.344796 -1.151696 0.006375 0.002617 -0.009046 0.011371 0.041964 0.013670 -0.032492 0.081893 0.110629 -0.087093 0.040193 0.046900 7.273239 7.598353 0.728917 -2.854731 6.527725 -0.508254 7.693638 0.000002 96 O 3.926326 4.099159 7.053936 -0.549060 32.013073 0.44077934E+03 0.10048030E+05 7.857449 6.362142 0.755217 2.302961 0.998922 26.535957 67.161949 0.780243 0.344363 -1.154888 -0.010319 0.017155 -0.034109 0.039550 -0.018046 -0.014677 -0.054262 0.075993 0.020935 -0.081301 0.037768 0.043532 8.881363 13.192170 -1.221745 4.284508 5.877238 0.309425 7.574680 0.000000 97 O 2.471262 5.752724 6.827291 -0.571591 43.399427 0.62236274E+03 0.15543952E+05 9.883119 7.774700 -0.027263 2.039583 0.996339 28.164701 75.860785 0.673338 0.364213 -1.133059 0.025249 -0.030199 0.011643 0.041050 -0.003992 -0.079274 -0.025091 -0.020595 -0.020113 -0.090220 0.014049 0.076172 11.693443 8.951641 -2.822948 0.240216 17.471440 4.626553 8.657246 -0.000001 98 O 0.675619 13.806247 16.137829 -0.890710 47.303294 0.99415373E+03 0.27844235E+05 10.205709 9.532829 -0.355346 1.876001 0.995587 33.625455 95.127573 0.637974 0.342785 -1.153253 -0.029502 -0.000129 -0.010732 0.031394 0.022828 0.039472 0.028771 -0.030912 0.036903 -0.047863 -0.015326 0.063189 11.151589 12.596385 -1.755890 0.662362 10.590391 -0.631622 10.267992 -0.000000 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000023 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= 94696 The rms potential error without charges in kcal/mol is= 5.17189 The rms potential error with partial charges in kcal/mol is= 0.55617 The RRMSE value at monopole order= 0.10754 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.54937 The RRMSE value at monopole order with cloud penetration is= 0.10622 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.51808 The RRMSE value at dipole order= 0.10017 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.50167 The RRMSE value at dipole order with cloud penetration= 0.09700 ****************************************************** 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.