120 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 10.894700 0.000000 0.000000 }, { 0.448313 10.961636 0.000000 }, { 0.240238 2.049956 13.836000 }] Zn 8.363882 8.521048 8.398867 0.840699 Zn 8.352199 8.500065 11.335005 0.844129 Zn 3.219369 4.490544 5.437133 0.840699 Zn 3.231052 4.511527 2.500995 0.844129 H 6.372583 8.029791 6.246954 0.103146 H 6.264150 7.619524 4.017974 0.126899 H 6.450496 8.975139 13.574500 0.099304 H 10.190922 7.146937 1.901066 0.131159 H 10.236972 8.398581 6.072620 0.101550 H 8.788461 4.235401 8.070539 0.118012 H 6.205175 7.418634 1.937040 0.126361 H 1.790367 8.238035 7.911425 0.120304 H 10.230413 8.032302 3.829805 0.129979 H 8.688013 1.973996 7.944631 0.122459 H 10.305561 8.678916 13.535759 0.095836 H 4.039026 8.315106 7.921110 0.114647 H 2.857577 10.606009 13.084705 0.070827 H 2.649394 7.218274 0.081632 0.092005 H 6.902997 0.800814 0.004151 0.081387 H 5.872389 2.986092 12.918673 0.064336 H 5.210668 4.981801 7.589046 0.103146 H 5.319101 5.392068 9.818026 0.126899 H 5.132755 4.036453 0.261500 0.099304 H 1.392329 5.864655 11.934934 0.131159 H 1.346279 4.613011 7.763380 0.101550 H 2.794790 8.776191 5.765461 0.118012 H 5.378076 5.592958 11.898960 0.126360 H 9.792884 4.773557 5.924575 0.120304 H 1.352838 4.979290 10.006195 0.129978 H 2.895238 11.037596 5.891369 0.122459 H 1.277690 4.332676 0.300241 0.095836 H 7.544225 4.696486 5.914890 0.114647 H 8.725674 2.405583 0.751295 0.070827 H 8.933857 5.793318 13.754368 0.092004 H 4.440016 10.160822 -0.004151 0.081387 H 5.710862 10.025500 0.917327 0.064336 C 8.267938 5.943228 10.008962 0.615105 C 8.203343 4.453692 9.972989 -0.130802 C 10.895071 8.497688 9.863684 0.619916 C 7.728081 2.285033 10.953961 0.127660 C 8.210789 7.396403 2.201308 0.104992 C 2.190854 8.911931 11.024525 0.133012 C 7.161079 8.025871 5.754392 0.111268 C 7.091824 7.768243 4.415068 -0.172000 C 8.246018 7.726888 3.640252 0.105921 C 1.489535 8.623604 9.877520 -0.124874 C 7.024753 6.978038 0.184019 0.109441 C 9.361438 7.119900 1.481836 -0.180956 C 9.423005 8.245967 5.649239 0.107091 C 8.522496 3.758074 8.821834 -0.131961 C 7.013972 7.283496 1.498439 -0.180852 C 7.792646 3.678633 11.045279 0.115512 C 3.591606 8.960029 11.016223 0.126541 C 2.234722 8.413318 8.709762 -0.125430 C 5.800169 8.641624 9.873370 0.629517 C 4.342416 8.715540 9.891356 -0.128578 C 8.076607 1.587632 9.805573 -0.101516 C 9.428497 8.006839 4.301612 -0.176284 C 8.460005 2.383581 8.748503 -0.113093 C 9.277133 6.809718 0.157730 0.105766 C 3.584358 8.458600 8.719447 -0.121035 C 8.463202 11.063519 9.721174 0.633618 C 2.882658 9.638532 13.021060 0.153252 C 6.840689 2.926213 12.921440 0.154908 C 3.315313 7.068364 3.827038 0.615105 C 3.379908 8.557900 3.863011 -0.130802 C 0.688180 4.513904 3.972316 0.619916 C 3.855170 10.726559 2.882039 0.127660 C 3.372462 5.615189 11.634692 0.104993 C 9.392397 4.099661 2.811475 0.133012 C 4.422172 4.985721 8.081608 0.111267 C 4.491427 5.243349 9.420932 -0.172001 C 3.337233 5.284704 10.195748 0.105921 C 10.093716 4.387988 3.958480 -0.124874 C 4.558498 6.033554 13.651981 0.109441 C 2.221813 5.891692 12.354164 -0.180956 C 2.160246 4.765625 8.186761 0.107091 C 3.060755 9.253518 5.014166 -0.131961 C 4.569279 5.728096 12.337561 -0.180852 C 3.790605 9.332959 2.790721 0.115512 C 7.991645 4.051563 2.819777 0.126541 C 9.348529 4.598274 5.126238 -0.125430 C 5.783082 4.369968 3.962630 0.629517 C 7.240835 4.296052 3.944644 -0.128578 C 3.506644 11.423960 4.030427 -0.101516 C 2.154754 5.004753 9.534388 -0.176284 C 3.123246 10.628011 5.087497 -0.113093 C 2.306118 6.201874 13.678270 0.105766 C 7.998893 4.552992 5.116553 -0.121035 C 3.120049 1.948073 4.114826 0.633619 C 8.700593 3.373060 0.814940 0.153252 C 4.742562 10.085379 0.914560 0.154908 N 8.311362 8.272126 6.388081 -0.187380 N 8.379707 8.799508 13.321301 -0.191919 N 3.271889 4.739466 7.447919 -0.187380 N 3.203544 4.212084 0.514699 -0.191919 O 8.349391 6.532840 8.913151 -0.564330 O 10.341370 8.535323 8.741585 -0.550655 O 10.314934 8.366201 10.966414 -0.557899 O 6.372516 8.585328 8.760955 -0.563886 O 6.379010 8.641820 10.962263 -0.548391 O 8.489635 10.454871 10.792080 -0.565491 O 8.409404 10.566298 8.592156 -0.548995 O 8.207039 6.487861 11.132446 -0.562331 O 1.750729 9.150888 12.282217 -0.196793 O 4.046467 9.208504 12.286368 -0.199590 O 7.275679 1.786636 12.154926 -0.210082 O 7.417205 4.088867 12.297437 -0.201435 O 3.233860 6.478752 4.922849 -0.564330 O 1.241881 4.476269 5.094415 -0.550655 O 1.268317 4.645391 2.869586 -0.557899 O 5.210735 4.426264 5.075045 -0.563886 O 5.204241 4.369772 2.873737 -0.548391 O 3.093616 2.556721 3.043920 -0.565491 O 3.173847 2.445294 5.243844 -0.548995 O 3.376212 6.523731 2.703554 -0.562331 O 9.832522 3.860704 1.553783 -0.196793 O 7.536784 3.803088 1.549632 -0.199590 O 3.859259 0.263320 1.681074 -0.210082 O 4.166046 8.922725 1.538563 -0.201435 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 8.363882 8.521048 8.398867 0.840699 103.380654 0.19994086E+04 0.64659846E+05 18.065538 14.719035 0.300397 1.950299 0.996164 47.148436 129.576360 0.466106 0.406339 -1.139904 0.000698 0.000577 -0.012317 0.012350 0.001058 -0.001777 -0.008589 0.025552 -0.319451 -0.107001 0.040913 0.066088 21.730283 21.629601 0.695112 0.891107 21.225090 2.408277 22.336159 0.000002 2 Zn 8.352199 8.500065 11.335005 0.844129 98.530544 0.18346242E+04 0.58226141E+05 17.998348 14.533909 0.296329 1.952146 0.996209 46.961123 128.990719 0.446978 0.431767 -1.119701 0.001411 0.002301 0.013469 0.013737 0.000135 -0.002376 -0.005722 0.026856 -0.340942 -0.113886 0.043602 0.070284 21.622516 22.503325 0.677022 0.316720 21.664587 0.622593 20.699637 0.000006 3 Zn 3.219369 4.490544 5.437133 0.840699 103.380652 0.19994086E+04 0.64659845E+05 18.065537 14.719035 0.300397 1.950299 0.996164 47.148435 129.576356 0.466106 0.406339 -1.139904 -0.000698 -0.000577 0.012317 0.012350 0.001058 -0.001777 -0.008589 0.025552 -0.319451 -0.107001 0.040913 0.066088 21.730283 21.629601 0.695112 0.891106 21.225088 2.408277 22.336160 0.000002 4 Zn 3.231052 4.511527 2.500995 0.844129 98.530541 0.18346242E+04 0.58226137E+05 17.998348 14.533909 0.296329 1.952146 0.996209 46.961122 128.990716 0.446978 0.431767 -1.119701 -0.001411 -0.002301 -0.013469 0.013737 0.000135 -0.002376 -0.005722 0.026856 -0.340942 -0.113886 0.043602 0.070284 21.622516 22.503325 0.677022 0.316720 21.664586 0.622593 20.699637 0.000006 5 H 6.372583 8.029791 6.246954 0.103146 1.019698 0.70969780E+01 0.67884938E+02 1.698322 1.574579 -0.866263 2.468453 0.999272 3.477322 9.733935 0.488787 1.310046 -0.702013 -0.042231 -0.001333 0.021700 0.047499 0.004083 -0.001493 0.001868 0.025697 -0.008545 -0.012506 -0.002480 0.014986 1.759540 2.061640 -0.044007 -0.492322 1.312161 0.061452 1.904819 -0.000006 6 H 6.264150 7.619524 4.017974 0.126899 0.861551 0.61122516E+01 0.57110722E+02 1.594074 1.522902 -1.085794 2.377336 0.995886 3.586797 10.384131 0.460697 1.422898 -0.678170 -0.031930 -0.009135 -0.014189 0.036116 0.006865 0.002185 0.003558 0.018662 0.014266 -0.014352 0.003421 0.010931 1.621814 1.941814 0.053937 0.306686 1.291202 0.070902 1.632426 -0.000001 7 H 6.450496 8.975139 13.574500 0.099304 1.012595 0.70034870E+01 0.67235579E+02 1.727566 1.591308 -1.067848 2.367543 0.997203 3.671508 10.533200 0.470539 1.355894 -0.691171 -0.040235 -0.002615 -0.017591 0.043990 -0.000211 -0.005428 0.002580 0.018944 0.001692 -0.010427 -0.001464 0.011891 1.803571 2.211586 0.049296 0.519814 1.377241 0.078853 1.821886 -0.000001 8 H 10.190922 7.146937 1.901066 0.131159 0.988313 0.71600138E+01 0.68524557E+02 1.658021 1.582058 -0.878855 2.478541 0.998899 3.338878 9.297867 0.488216 1.310877 -0.703079 0.034739 -0.001543 0.014884 0.037825 -0.000076 0.001285 0.004302 0.027857 0.003588 -0.015632 0.002162 0.013470 1.681196 2.020540 -0.002623 0.300348 1.329765 0.059407 1.693284 0.000001 9 H 10.236972 8.398581 6.072620 0.101550 1.078564 0.74367688E+01 0.71385019E+02 1.714256 1.575229 -0.842063 2.479481 0.999468 3.361291 9.176967 0.509975 1.251223 -0.715959 0.042807 0.006309 0.019691 0.047539 0.001516 -0.000517 0.004468 0.027888 -0.004305 -0.014816 0.000067 0.014748 1.786643 2.195392 0.190414 0.478399 1.353873 0.137890 1.810664 -0.000002 10 H 8.788461 4.235401 8.070539 0.118012 0.954475 0.65270826E+01 0.61351989E+02 1.640045 1.519880 -1.090672 2.365480 0.996299 3.519102 9.875836 0.490983 1.327182 -0.697326 0.009637 0.018564 -0.034278 0.040156 0.003086 -0.008058 -0.001526 -0.011393 0.035320 -0.014532 -0.000136 0.014669 1.710353 1.372651 0.130029 -0.228531 1.681124 -0.391442 2.077283 -0.000001 11 H 6.205175 7.418634 1.937040 0.126361 0.907055 0.64991875E+01 0.61890259E+02 1.666999 1.582878 -1.323867 2.259175 0.993914 3.778257 11.174985 0.444913 1.445664 -0.673028 -0.029800 -0.001979 0.017703 0.034718 0.004441 -0.003823 0.006210 0.013097 0.022996 -0.014058 0.003619 0.010439 1.700991 1.998017 -0.191498 -0.301299 1.391486 0.090297 1.713470 -0.000001 12 H 1.790367 8.238035 7.911425 0.120304 1.002109 0.71187002E+01 0.68311563E+02 1.692725 1.589049 -1.038617 2.392534 0.997459 3.507004 9.911622 0.479852 1.330163 -0.697636 -0.015516 -0.005787 -0.035051 0.038766 0.002285 0.001686 0.006422 0.010087 0.041633 -0.013778 -0.001875 0.015653 1.746499 1.761871 0.062850 0.323641 1.337675 0.089071 2.139950 -0.000002 13 H 10.230413 8.032302 3.829805 0.129979 0.987895 0.71221523E+01 0.67722799E+02 1.627113 1.554350 -0.801656 2.512272 0.999697 3.247480 8.864017 0.506366 1.272090 -0.712029 0.032464 0.001220 -0.017572 0.036935 0.001493 -0.003672 0.000629 0.025274 0.009342 -0.014324 0.001759 0.012565 1.645451 1.943739 0.048051 -0.312524 1.304733 0.059465 1.687881 0.000001 14 H 8.688013 1.973996 7.944631 0.122459 1.099847 0.80571716E+01 0.78280343E+02 1.683277 1.602541 -0.923728 2.447897 0.998610 3.284892 8.791461 0.527435 1.195273 -0.729973 0.008921 -0.016222 -0.036856 0.041244 -0.001960 -0.009655 0.000321 -0.010760 0.039762 -0.015491 -0.001080 0.016571 1.697439 1.360751 -0.073282 -0.205151 1.740144 0.261869 1.991421 0.000001 15 H 10.305561 8.678916 13.535759 0.095836 1.067298 0.73235975E+01 0.70755340E+02 1.755971 1.601374 -1.099552 2.349130 0.997124 3.648177 10.334718 0.482813 1.313084 -0.700118 0.038444 -0.008740 -0.019051 0.043787 -0.004912 0.006642 0.006020 0.017456 -0.001515 -0.014196 0.001649 0.012547 1.845227 2.301319 -0.185533 -0.562244 1.374495 0.106166 1.859867 -0.000000 16 H 4.039026 8.315106 7.921110 0.114647 1.003374 0.72020149E+01 0.69592392E+02 1.715129 1.613600 -1.095471 2.360889 0.996344 3.648843 10.485521 0.467551 1.355717 -0.691531 0.015646 -0.003911 -0.035734 0.039205 0.000139 -0.002733 0.006338 0.011460 0.038750 -0.013744 -0.001125 0.014869 1.771330 1.765514 -0.059492 -0.357081 1.359341 0.068760 2.189134 -0.000003 17 H 2.857577 10.606009 13.084705 0.070827 1.304585 0.10117880E+02 0.10306470E+03 1.832877 1.749326 -0.906732 2.432524 0.998249 3.450851 9.164299 0.530155 1.134183 -0.746757 -0.004412 0.041241 0.005957 0.041902 -0.002506 -0.004878 -0.000900 -0.002115 -0.022115 -0.009582 0.002817 0.006765 1.850732 1.470102 0.061327 0.069928 2.539670 0.264738 1.542426 0.000005 18 H 2.649394 7.218274 0.081632 0.092005 1.150122 0.84881168E+01 0.84927765E+02 1.845337 1.722554 -1.228068 2.294822 0.994487 3.723133 10.667452 0.466984 1.310888 -0.701732 -0.001825 -0.016136 0.045919 0.048706 -0.005048 -0.007936 -0.009233 0.019032 -0.004175 -0.017777 0.003530 0.014247 1.894946 1.460264 0.028208 0.073826 1.630196 -0.301202 2.594378 -0.000000 19 H 6.902997 0.800814 0.004151 0.081387 1.268890 0.97215001E+01 0.99061050E+02 1.877409 1.776423 -0.753750 2.512502 0.999287 3.478765 9.557263 0.493794 1.217280 -0.726130 0.012720 -0.002821 0.042762 0.044703 -0.003716 0.004441 -0.000394 -0.006975 0.012806 -0.008474 0.001859 0.006615 1.896667 1.575731 0.065616 0.246739 1.577966 -0.099734 2.536304 0.000002 20 H 5.872389 2.986092 12.918673 0.064336 1.249111 0.99755487E+01 0.10311388E+03 1.899977 1.830501 -0.965908 2.406173 0.996850 3.751882 10.651261 0.470426 1.259605 -0.714321 -0.041326 0.002598 0.001020 0.041420 0.003866 0.002821 0.002104 0.005923 -0.001406 -0.004767 -0.002000 0.006767 1.902589 2.534922 -0.041762 -0.197869 1.616601 -0.094004 1.556245 -0.000001 21 H 5.210668 4.981801 7.589046 0.103146 1.019699 0.70969798E+01 0.67884953E+02 1.698322 1.574578 -0.866262 2.468453 0.999272 3.477322 9.733932 0.488787 1.310045 -0.702013 0.042231 0.001333 -0.021700 0.047499 0.004083 -0.001493 0.001868 0.025697 -0.008545 -0.012506 -0.002480 0.014986 1.759540 2.061639 -0.044007 -0.492322 1.312161 0.061452 1.904818 -0.000006 22 H 5.319101 5.392068 9.818026 0.126899 0.861551 0.61122486E+01 0.57110688E+02 1.594073 1.522902 -1.085794 2.377336 0.995886 3.586796 10.384128 0.460697 1.422899 -0.678170 0.031930 0.009135 0.014189 0.036116 0.006865 0.002185 0.003558 0.018662 0.014266 -0.014352 0.003421 0.010931 1.621814 1.941813 0.053937 0.306685 1.291202 0.070902 1.632426 -0.000001 23 H 5.132755 4.036453 0.261500 0.099304 1.012595 0.70034870E+01 0.67235579E+02 1.727566 1.591308 -1.067848 2.367543 0.997203 3.671508 10.533200 0.470539 1.355894 -0.691171 0.040235 0.002615 0.017591 0.043990 -0.000211 -0.005428 0.002580 0.018944 0.001692 -0.010427 -0.001464 0.011891 1.803571 2.211586 0.049296 0.519814 1.377241 0.078853 1.821886 -0.000001 24 H 1.392329 5.864655 11.934934 0.131159 0.988314 0.71600169E+01 0.68524592E+02 1.658021 1.582058 -0.878855 2.478541 0.998899 3.338879 9.297869 0.488216 1.310877 -0.703079 -0.034739 0.001543 -0.014884 0.037825 -0.000076 0.001285 0.004302 0.027857 0.003588 -0.015632 0.002162 0.013470 1.681196 2.020540 -0.002623 0.300348 1.329765 0.059407 1.693284 0.000001 25 H 1.346279 4.613011 7.763380 0.101550 1.078564 0.74367647E+01 0.71384970E+02 1.714255 1.575229 -0.842063 2.479481 0.999468 3.361290 9.176964 0.509975 1.251223 -0.715959 -0.042807 -0.006309 -0.019691 0.047539 0.001516 -0.000517 0.004468 0.027888 -0.004305 -0.014816 0.000067 0.014748 1.786643 2.195391 0.190414 0.478399 1.353872 0.137890 1.810664 -0.000002 26 H 2.794790 8.776191 5.765461 0.118012 0.954475 0.65270777E+01 0.61351934E+02 1.640044 1.519879 -1.090672 2.365481 0.996299 3.519101 9.875834 0.490982 1.327183 -0.697326 -0.009637 -0.018564 0.034278 0.040156 0.003086 -0.008058 -0.001526 -0.011393 0.035320 -0.014532 -0.000136 0.014669 1.710353 1.372651 0.130029 -0.228531 1.681124 -0.391442 2.077283 -0.000001 27 H 5.378076 5.592958 11.898960 0.126360 0.907054 0.64991861E+01 0.61890244E+02 1.667000 1.582878 -1.323867 2.259175 0.993914 3.778257 11.174985 0.444913 1.445664 -0.673028 0.029800 0.001979 -0.017703 0.034718 0.004441 -0.003823 0.006210 0.013097 0.022996 -0.014058 0.003619 0.010439 1.700991 1.998017 -0.191498 -0.301299 1.391486 0.090297 1.713470 -0.000001 28 H 9.792884 4.773557 5.924575 0.120304 1.002109 0.71187020E+01 0.68311579E+02 1.692725 1.589048 -1.038617 2.392534 0.997459 3.507004 9.911619 0.479853 1.330162 -0.697636 0.015516 0.005787 0.035051 0.038766 0.002285 0.001686 0.006422 0.010087 0.041633 -0.013778 -0.001875 0.015653 1.746498 1.761871 0.062850 0.323641 1.337675 0.089071 2.139949 -0.000002 29 H 1.352838 4.979290 10.006195 0.129978 0.987896 0.71221556E+01 0.67722840E+02 1.627113 1.554351 -0.801656 2.512272 0.999697 3.247481 8.864021 0.506366 1.272091 -0.712029 -0.032464 -0.001220 0.017572 0.036935 0.001493 -0.003672 0.000629 0.025274 0.009342 -0.014324 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8.203343 4.453692 9.972989 -0.130802 43.565919 0.49017716E+03 0.11800627E+05 10.619672 7.318330 -0.008508 1.979175 0.999342 29.030066 82.737210 0.620943 0.409734 -1.075249 0.012048 -0.023431 -0.024691 0.036109 -0.003524 0.008519 0.011833 -0.001269 0.070151 -0.019992 -0.008327 0.028319 13.221305 6.356194 1.127514 -2.225791 21.812412 -0.757396 11.495310 -0.000002 39 C 10.895071 8.497688 9.863684 0.619916 23.528503 0.24204896E+03 0.49836436E+04 7.671256 5.558422 0.002336 2.065277 0.999590 22.113745 62.229028 0.621486 0.478664 -1.013731 -0.051154 0.003216 -0.002581 0.051320 -0.010382 -0.005251 0.019181 -0.172088 -0.103225 -0.069965 -0.036596 0.106561 9.410482 15.407207 0.228535 0.584635 4.273260 -0.207046 8.550979 0.000002 40 C 7.728081 2.285033 10.953961 0.127660 33.614282 0.39842728E+03 0.91327532E+04 9.051060 6.708606 0.007512 1.999399 0.999774 26.638240 74.753890 0.630822 0.423591 -1.063399 -0.015492 -0.080890 0.055833 0.099502 0.009169 -0.018401 -0.036260 -0.013957 0.076341 -0.030672 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0.11748255E+05 10.823939 7.335363 -0.052903 1.970886 0.999136 28.963007 82.820889 0.615403 0.413451 -1.071722 0.025958 0.004639 -0.034205 0.043189 -0.010358 -0.015440 -0.010709 -0.010356 0.043856 -0.027296 0.004233 0.023064 13.933138 23.846564 0.469256 1.092164 5.666483 1.281573 12.286365 -0.000004 47 C 7.024753 6.978038 0.184019 0.109441 26.255916 0.32257462E+03 0.70834222E+04 7.884964 6.137423 0.225345 2.107861 0.999076 25.523795 72.404711 0.636971 0.437898 -1.044238 0.049660 -0.009361 -0.009926 0.051500 0.009599 -0.003113 -0.021771 -0.018449 -0.085743 -0.036484 0.001652 0.034832 8.921847 9.471313 -0.468286 0.067476 4.711671 1.552168 12.582557 -0.000006 48 C 9.361438 7.119900 1.481836 -0.180956 31.867964 0.43906083E+03 0.10378094E+05 8.820406 7.061550 0.015447 1.984061 0.998975 29.638282 86.255268 0.608424 0.425899 -1.055140 0.001609 -0.013248 -0.002913 0.013660 0.008288 0.013073 -0.007550 0.009195 -0.063321 -0.028159 0.006519 0.021640 9.833542 9.764154 -0.802708 -0.887245 5.263598 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0.353202 -1.143479 0.001218 -0.002724 0.025375 0.025550 0.005099 -0.000856 0.061363 0.070296 -0.044773 -0.083151 0.038556 0.044595 8.888051 5.022783 0.323598 0.243992 12.423170 3.781660 9.218200 -0.000009 104 O 8.207039 6.487861 11.132446 -0.562331 37.229845 0.58137347E+03 0.14253131E+05 8.852756 7.477681 0.248364 2.127385 0.997532 27.831451 73.899623 0.692693 0.360670 -1.137574 -0.003240 0.002883 -0.023876 0.024267 -0.004986 -0.001492 0.059936 0.067186 -0.009208 -0.079306 0.033499 0.045807 9.868585 6.229078 0.769846 0.055075 12.880004 3.468333 10.496672 -0.000008 105 O 1.750729 9.150888 12.282217 -0.196793 23.124365 0.33244652E+03 0.70761956E+04 6.421571 5.610654 0.471959 2.274727 0.999546 22.524913 55.438962 0.810385 0.355088 -1.143843 0.148883 0.024221 -0.062403 0.163239 0.048961 0.066036 0.084414 0.075714 0.367754 -0.134739 -0.046521 0.181260 6.827585 7.451139 0.608128 0.381356 4.382435 1.448344 8.649182 -0.000005 106 O 4.046467 9.208504 12.286368 -0.199590 24.680255 0.36783737E+03 0.80433833E+04 6.790867 5.977071 0.375685 2.245474 0.998846 22.894586 57.424008 0.769079 0.364210 -1.134727 -0.148647 0.010225 -0.060142 0.160678 -0.044626 -0.065607 0.076209 0.095857 0.380478 -0.139361 -0.039399 0.178760 7.247927 7.335955 -0.380600 0.014181 4.777076 1.823394 9.630750 -0.000007 107 O 7.275679 1.786636 12.154926 -0.210082 22.943833 0.32728219E+03 0.69337995E+04 6.359146 5.543778 0.511425 2.280464 0.999363 22.677401 55.546292 0.820988 0.352144 -1.147096 0.012530 0.153496 -0.061197 0.165720 -0.039439 -0.105057 0.075281 -0.070505 0.311851 -0.134020 -0.051884 0.185904 6.694968 4.436152 -0.410948 -2.060794 7.620986 0.256713 8.027765 -0.000003 108 O 7.417205 4.088867 12.297437 -0.201435 25.824209 0.37323982E+03 0.81708940E+04 6.950592 5.985655 0.357853 2.246020 0.998480 22.670013 56.431271 0.777245 0.359970 -1.140899 -0.014744 -0.141139 -0.071751 0.159015 0.055771 -0.106020 -0.055409 -0.068521 0.263729 -0.136132 -0.034363 0.170495 7.448556 5.236583 0.776832 -1.809280 7.871539 0.031262 9.237547 -0.000008 109 O 3.233860 6.478752 4.922849 -0.564330 37.351493 0.56692952E+03 0.13797210E+05 8.823810 7.348117 0.439692 2.187836 0.998742 27.687171 72.993063 0.704676 0.357153 -1.141576 -0.003409 0.004783 -0.022176 0.022941 -0.003601 0.002829 -0.058983 0.075433 -0.036357 -0.081682 0.035476 0.046206 9.950176 6.044124 0.774097 -0.590577 12.895320 -4.287083 10.911085 -0.000011 110 O 1.241881 4.476269 5.094415 -0.550655 37.407368 0.53639485E+03 0.12891427E+05 8.909676 7.162662 0.219671 2.125649 0.997127 27.397828 72.084654 0.710549 0.358670 -1.138883 0.003291 -0.002775 -0.022024 0.022440 -0.009895 0.064346 0.007293 -0.066259 -0.017131 -0.084747 0.037187 0.047560 10.415955 14.423962 -0.090781 5.067661 5.652972 0.068918 11.170930 -0.000009 111 O 1.268317 4.645391 2.869586 -0.557899 39.736802 0.59526052E+03 0.14699759E+05 9.346168 7.613104 0.086183 2.079462 0.996059 27.927759 74.752829 0.679290 0.365130 -1.132557 0.002746 -0.013725 0.017087 0.022089 0.006515 -0.067885 -0.000126 -0.077709 -0.000144 -0.090243 0.037865 0.052377 10.777752 15.632765 0.111146 -4.379206 5.921346 -0.361015 10.779146 -0.000006 112 O 5.210735 4.426264 5.075045 -0.563886 37.610890 0.55436384E+03 0.13444611E+05 8.951815 7.311961 0.235483 2.129275 0.996672 27.682873 73.363529 0.698311 0.361663 -1.135580 -0.000856 -0.012586 -0.022993 0.026226 -0.000575 -0.067632 0.003899 -0.061752 -0.008386 -0.085107 0.031766 0.053341 10.207981 13.348478 -0.074719 -4.853748 5.708934 0.401151 11.566531 -0.000013 113 O 5.204241 4.369772 2.873737 -0.548391 38.127543 0.57970212E+03 0.14238713E+05 9.111194 7.542557 0.054705 2.075215 0.995387 27.705005 74.257338 0.677605 0.368013 -1.128932 -0.000685 -0.012199 0.020423 0.023799 0.002270 0.067455 -0.010111 -0.081462 -0.027383 -0.091931 0.039593 0.052338 10.333879 14.178985 0.371217 4.378082 5.952178 0.231546 10.870475 -0.000007 114 O 3.093616 2.556721 3.043920 -0.565491 37.932602 0.56983067E+03 0.13944698E+05 9.088062 7.466773 0.099893 2.076935 0.996991 28.098930 75.322757 0.682168 0.366903 -1.129103 0.004167 -0.007912 0.019616 0.021558 -0.009444 -0.002608 -0.066042 0.096973 -0.061217 -0.096492 0.036507 0.059985 10.458244 5.776547 -0.216810 -0.039315 15.773365 -4.658526 9.824821 -0.000003 115 O 3.173847 2.445294 5.243844 -0.548995 31.930554 0.47790978E+03 0.11156983E+05 7.939665 6.709172 0.371948 2.171644 0.998530 27.086908 70.196295 0.742817 0.353202 -1.143479 -0.001218 0.002724 -0.025375 0.025550 0.005099 -0.000856 0.061363 0.070296 -0.044773 -0.083151 0.038556 0.044595 8.888050 5.022782 0.323598 0.243992 12.423168 3.781659 9.218200 -0.000009 116 O 3.376212 6.523731 2.703554 -0.562331 37.229841 0.58137339E+03 0.14253129E+05 8.852756 7.477681 0.248364 2.127385 0.997532 27.831449 73.899617 0.692693 0.360670 -1.137574 0.003240 -0.002883 0.023876 0.024267 -0.004986 -0.001492 0.059936 0.067186 -0.009208 -0.079306 0.033499 0.045807 9.868584 6.229078 0.769846 0.055074 12.880002 3.468332 10.496672 -0.000008 117 O 9.832522 3.860704 1.553783 -0.196793 23.124362 0.33244645E+03 0.70761938E+04 6.421570 5.610653 0.471959 2.274727 0.999546 22.524913 55.438958 0.810385 0.355088 -1.143843 -0.148883 -0.024221 0.062403 0.163239 0.048961 0.066036 0.084414 0.075714 0.367754 -0.134739 -0.046521 0.181260 6.827584 7.451137 0.608127 0.381355 4.382434 1.448344 8.649180 -0.000005 118 O 7.536784 3.803088 1.549632 -0.199590 24.680256 0.36783738E+03 0.80433837E+04 6.790867 5.977072 0.375685 2.245474 0.998846 22.894586 57.424010 0.769079 0.364210 -1.134727 0.148647 -0.010225 0.060142 0.160678 -0.044626 -0.065607 0.076209 0.095857 0.380478 -0.139361 -0.039399 0.178760 7.247928 7.335956 -0.380600 0.014181 4.777076 1.823394 9.630751 -0.000007 119 O 3.859259 0.263320 1.681074 -0.210082 22.943831 0.32728216E+03 0.69337986E+04 6.359146 5.543777 0.511425 2.280464 0.999363 22.677401 55.546290 0.820988 0.352144 -1.147096 -0.012530 -0.153496 0.061197 0.165720 -0.039439 -0.105057 0.075281 -0.070505 0.311851 -0.134020 -0.051884 0.185904 6.694967 4.436152 -0.410948 -2.060794 7.620985 0.256713 8.027764 -0.000003 120 O 4.166046 8.922725 1.538563 -0.201435 25.824206 0.37323978E+03 0.81708928E+04 6.950591 5.985655 0.357853 2.246020 0.998480 22.670011 56.431267 0.777245 0.359970 -1.140898 0.014744 0.141139 0.071751 0.159015 0.055771 -0.106020 -0.055409 -0.068521 0.263729 -0.136132 -0.034363 0.170495 7.448556 5.236583 0.776832 -1.809280 7.871538 0.031262 9.237547 -0.000008 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -0.000446 The total net atomic charge of the unit cell is -0.000001 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= 37297 The rms potential error without charges in kcal/mol is= 7.76895 The rms potential error with partial charges in kcal/mol is= 0.87656 The RRMSE value at monopole order= 0.11283 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.86013 The RRMSE value at monopole order with cloud penetration is= 0.11071 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.74979 The RRMSE value at dipole order= 0.09651 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.72765 The RRMSE value at dipole order with cloud penetration= 0.09366 ****************************************************** 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.