176 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 10.682500 0.000000 0.000000 }, { 0.000000 12.338800 0.000000 }, { -1.625685 0.000000 17.048666 }] Zn 2.268596 3.250163 6.803952 0.668516 Zn 7.588664 3.146517 9.264416 0.670632 Zn 2.259811 9.419563 1.720381 0.668516 Zn 5.996559 9.315917 16.308583 0.670632 Zn 6.788219 9.088637 10.244714 0.668516 Zn 1.468151 9.192283 7.784250 0.670632 Zn 6.797004 2.919237 15.328285 0.668516 Zn 3.060256 3.022883 0.740083 0.670632 H 8.687939 4.481452 13.422415 0.171642 H 9.430821 3.926206 12.118192 0.177864 H 8.299150 5.049037 11.976688 0.179524 H 4.511907 0.684803 10.982751 0.164158 H 5.872977 0.187550 10.309328 0.148481 H 5.094826 3.928674 5.765859 0.161605 H 6.219596 4.455541 6.775140 0.174948 H 6.469663 3.124184 5.922707 0.185019 H 9.942825 0.077734 5.561275 0.179208 H 0.297830 1.158613 4.998669 0.166219 H 0.781208 0.060460 6.057391 0.165628 H -0.471659 4.533275 9.785934 0.148430 H 0.913373 3.750995 9.947897 0.152802 H 3.496931 7.587128 6.200600 0.169787 H 4.319202 6.317466 6.718879 0.179439 H 3.295616 6.163231 5.499900 0.170344 H 4.897284 10.650852 12.150584 0.171642 H 4.154402 10.095606 13.454807 0.177864 H 5.286073 11.218437 13.596311 0.179524 H 9.073316 6.854203 14.590248 0.164158 H 7.712246 6.356950 15.263671 0.148480 H 10.116081 10.098074 2.758474 0.161605 H 8.991312 10.624941 1.749193 0.174948 H 8.741244 9.293584 2.601626 0.185019 H 5.268083 6.247134 2.963058 0.179209 H 4.230577 7.328013 3.525664 0.166220 H 3.747199 6.229860 2.466942 0.165628 H 3.374382 10.702675 15.787065 0.148430 H 1.989350 9.920395 15.625102 0.152802 H 1.031476 1.417728 2.323733 0.169787 H 0.209205 0.148066 1.805454 0.179440 H 1.232791 -0.006169 3.024433 0.170345 H 0.368876 7.857348 3.626251 0.171641 H -0.374006 8.412594 4.930474 0.177864 H 0.757665 7.289763 5.071978 0.179523 H 4.544908 11.653997 6.065915 0.164158 H 3.183838 12.151250 6.739338 0.148480 H 3.961989 8.410126 11.282807 0.161605 H 2.837219 7.883259 10.273526 0.174948 H 2.587152 9.214616 11.125959 0.185018 H -0.886010 12.261066 11.487391 0.179209 H 8.758985 11.180187 12.049997 0.166220 H 8.275607 12.278340 10.991275 0.165628 H 9.528474 7.805525 7.262732 0.148430 H 8.143442 8.587805 7.100769 0.152802 H 5.559884 4.751672 10.848066 0.169787 H 4.737613 6.021334 10.329787 0.179440 H 5.761199 6.175569 11.548766 0.170345 H 4.159531 1.687948 4.898082 0.171642 H 4.902413 2.243194 3.593859 0.177864 H 3.770742 1.120363 3.452355 0.179524 H -0.016501 5.484597 2.458418 0.164158 H 1.344569 5.981850 1.784995 0.148480 H -1.059266 2.240726 14.290192 0.161605 H 0.065503 1.713859 15.299473 0.174948 H 0.315571 3.045216 14.447040 0.185018 H 3.788732 6.091666 14.085608 0.179209 H 4.826238 5.010787 13.523002 0.166220 H 5.309616 6.108940 14.581724 0.165628 H 5.682433 1.636125 1.261601 0.148430 H 7.067465 2.418405 1.423564 0.152802 H 8.025339 10.921072 14.724933 0.169787 H 8.847610 12.190734 15.243212 0.179440 H 7.824024 0.006169 14.024233 0.170345 C 8.578434 4.253184 12.475873 -0.546302 C 7.542565 3.191554 12.337949 0.391656 C 6.131164 1.818739 11.522682 0.337252 C 5.344371 0.992040 10.542725 -0.364348 C 4.982196 1.715587 9.277202 0.347896 C 5.197792 2.844834 7.486751 0.399102 C 5.796550 3.657220 6.394443 -0.546669 C 0.035037 0.634214 5.782908 -0.536807 C -0.317805 1.553455 6.895333 0.403942 C -0.206064 3.078407 8.378567 0.359277 C 0.294841 4.153980 9.287090 -0.369913 C 1.006786 5.266693 8.576161 0.350685 C 2.358470 6.299945 7.317799 0.395195 C 3.464546 6.619766 6.349776 -0.545165 C 5.006788 10.422584 13.097126 -0.546302 C 6.042658 9.360954 13.235050 0.391655 C 7.454058 7.988139 14.050317 0.337252 C 8.240852 7.161440 15.030274 -0.364348 C 8.603026 7.884987 16.295797 0.347895 C 10.013115 9.014234 1.037582 0.399102 C 9.414358 9.826620 2.129890 -0.546670 C 4.493371 6.803614 2.741425 -0.536807 C 4.846212 7.722855 1.629000 0.403942 C 4.734472 9.247807 0.145766 0.359278 C 2.607882 10.323380 16.285909 -0.369914 C 1.895936 11.436093 16.996838 0.350686 C 2.169937 0.130545 1.206534 0.395196 C 1.063861 0.450366 2.174557 -0.545165 C 0.478381 8.085616 4.572793 -0.546302 C 1.514250 9.147246 4.710717 0.391656 C 2.925651 10.520061 5.525984 0.337252 C 3.712444 11.346760 6.505941 -0.364348 C 4.074619 10.623213 7.771464 0.347896 C 3.859023 9.493966 9.561915 0.399102 C 3.260265 8.681580 10.654223 -0.546669 C 9.021778 11.704586 11.265758 -0.536808 C 9.374620 10.785345 10.153333 0.403942 C 9.262879 9.260393 8.670099 0.359277 C 8.761974 8.184820 7.761576 -0.369913 C 8.050029 7.072107 8.472505 0.350686 C 6.698345 6.038855 9.730867 0.395196 C 5.592269 5.719034 10.698890 -0.545165 C 4.050027 1.916216 3.951540 -0.546302 C 3.014157 2.977846 3.813616 0.391656 C 1.602757 4.350661 2.998349 0.337252 C 0.815963 5.177360 2.018392 -0.364348 C 0.453789 4.453813 0.752869 0.347895 C -0.956300 3.324566 16.011084 0.399102 C -0.357543 2.512180 14.918776 -0.546669 C 4.563444 5.535186 14.307241 -0.536807 C 4.210603 4.615945 15.419666 0.403942 C 4.322343 3.090993 16.902900 0.359278 C 6.448933 2.015420 0.762757 -0.369914 C 7.160879 0.902707 0.051828 0.350686 C 6.886878 12.208255 15.842132 0.395196 C 7.992954 11.888434 14.874109 -0.545165 N 0.539266 2.473559 7.428445 -0.432351 N 9.174978 1.566040 7.463395 -0.320787 N 9.258956 2.563632 8.430054 -0.259266 N 1.996207 5.056193 7.660818 -0.441656 N 0.752105 6.538577 8.794725 -0.298475 N 1.637796 7.208697 7.955590 -0.287850 N 3.919484 2.479729 7.582394 -0.292378 N 3.774881 1.742115 8.753808 -0.305595 N 5.908338 2.382376 8.530300 -0.429597 N 7.148319 2.663083 11.167899 -0.452469 N 5.922043 1.781846 12.816164 -0.305868 N 6.842203 2.684676 13.346378 -0.283755 N 3.989142 8.642959 1.095888 -0.432351 N 6.035930 7.735440 1.060938 -0.320787 N 5.951952 8.733032 0.094279 -0.259266 N 2.532201 11.225593 0.863515 -0.441656 N 2.150617 0.369177 16.778274 -0.298474 N 2.890612 1.039297 0.568743 -0.287850 N 0.608923 8.649129 0.941939 -0.292378 N -0.872159 7.911515 16.819191 -0.305595 N 9.302570 8.551776 -0.005967 -0.429597 N 6.436904 8.832483 14.405100 -0.452469 N 7.663179 7.951246 12.756835 -0.305868 N 6.743019 8.854076 12.226621 -0.283755 N 8.517549 9.865241 9.620221 -0.432351 N -0.118163 10.772760 9.585271 -0.320787 N -0.202141 9.775168 8.618612 -0.259266 N 7.060608 7.282607 9.387848 -0.441656 N 8.304710 5.800223 8.253941 -0.298475 N 7.419019 5.130103 9.093076 -0.287850 N 5.137331 9.859071 9.466272 -0.292378 N 5.281934 10.596685 8.294858 -0.305594 N 3.148477 9.956424 8.518366 -0.429597 N 1.908496 9.675717 5.880767 -0.452469 N 3.134772 10.556954 4.232502 -0.305868 N 2.214612 9.654124 3.702288 -0.283755 N 5.067673 3.695841 15.952778 -0.432351 N 3.020885 4.603360 15.987728 -0.320787 N 3.104863 3.605768 16.954387 -0.259266 N 6.524614 1.113207 16.185151 -0.441656 N 6.906198 11.969623 0.270392 -0.298475 N 6.166203 11.299503 16.479923 -0.287850 N 8.447892 3.689671 16.106727 -0.292378 N 9.928974 4.427285 0.229475 -0.305594 N 1.379930 3.787024 0.005967 -0.429597 N 2.619911 3.506317 2.643566 -0.452469 N 1.393636 4.387554 4.291831 -0.305868 N 2.313796 3.484724 4.822045 -0.283755 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 2.268596 3.250163 6.803952 0.668516 107.810333 0.22039229E+04 0.72968713E+05 18.152866 15.166481 0.497560 1.989814 0.995244 50.198893 139.206319 0.472674 0.391385 -1.151611 -0.036591 0.004288 0.023154 0.043513 0.005800 0.002600 -0.014936 -0.067410 0.009429 -0.036184 -0.002523 0.038707 20.765311 22.979083 -2.201327 1.510818 17.118311 -0.491985 22.198537 0.000004 2 Zn 7.588664 3.146517 9.264416 0.670632 107.657670 0.21456090E+04 0.70548624E+05 18.103469 14.930508 0.491332 1.992684 0.994777 49.853319 137.676858 0.478121 0.389610 -1.153162 -0.001904 -0.026517 -0.022540 0.034855 0.045868 0.013621 -0.001634 -0.058269 0.143281 -0.079493 0.029151 0.050342 20.911385 25.339480 0.311700 -4.658899 18.865428 -0.119985 18.529246 0.000005 3 Zn 2.259811 9.419563 1.720381 0.668516 107.810331 0.22039233E+04 0.72968728E+05 18.152866 15.166483 0.497560 1.989814 0.995244 50.198892 139.206317 0.472674 0.391385 -1.151611 0.036591 0.004288 -0.023154 0.043513 -0.005800 0.002600 0.014936 -0.067410 0.009429 -0.036184 -0.002523 0.038707 20.765310 22.979081 2.201334 1.510829 17.118311 0.491985 22.198538 0.000004 4 Zn 5.996559 9.315917 16.308583 0.670632 107.657664 0.21456091E+04 0.70548628E+05 18.103468 14.930509 0.491332 1.992684 0.994777 49.853320 137.676862 0.478121 0.389610 -1.153162 0.001904 -0.026517 0.022540 0.034855 -0.045868 0.013621 0.001634 -0.058269 0.143281 -0.079493 0.029151 0.050342 20.911383 25.339476 -0.311705 -4.658895 18.865427 0.119986 18.529245 0.000005 5 Zn 6.788219 9.088637 10.244714 0.668516 107.810338 0.22039230E+04 0.72968718E+05 18.152867 15.166481 0.497560 1.989814 0.995244 50.198894 139.206325 0.472674 0.391385 -1.151611 0.036591 -0.004288 -0.023154 0.043513 0.005800 0.002600 -0.014936 -0.067410 0.009429 -0.036184 -0.002523 0.038707 20.765312 22.979085 -2.201328 1.510818 17.118312 -0.491985 22.198538 0.000004 6 Zn 1.468151 9.192283 7.784250 0.670632 107.657680 0.21456092E+04 0.70548635E+05 18.103470 14.930510 0.491332 1.992684 0.994777 49.853322 137.676871 0.478121 0.389610 -1.153162 0.001904 0.026517 0.022540 0.034855 0.045868 0.013621 -0.001634 -0.058269 0.143281 -0.079493 0.029151 0.050342 20.911386 25.339482 0.311700 -4.658899 18.865429 -0.119985 18.529247 0.000005 7 Zn 6.797004 2.919237 15.328285 0.668516 107.810332 0.22039233E+04 0.72968730E+05 18.152867 15.166483 0.497560 1.989814 0.995244 50.198892 139.206319 0.472673 0.391385 -1.151611 -0.036591 -0.004288 0.023154 0.043513 -0.005800 0.002600 0.014936 -0.067410 0.009429 -0.036184 -0.002523 0.038707 20.765311 22.979083 2.201333 1.510829 17.118311 0.491985 22.198538 0.000004 8 Zn 3.060256 3.022883 0.740083 0.670632 107.657677 0.21456093E+04 0.70548639E+05 18.103470 14.930510 0.491332 1.992684 0.994777 49.853323 137.676874 0.478121 0.389610 -1.153162 -0.001904 0.026517 -0.022540 0.034855 -0.045868 0.013621 0.001634 -0.058269 0.143281 -0.079493 0.029151 0.050342 20.911385 25.339477 -0.311705 -4.658896 18.865430 0.119987 18.529247 0.000005 9 H 8.687939 4.481452 13.422415 0.171642 0.999478 0.71940764E+01 0.69678570E+02 1.738357 1.628200 -1.348146 2.258944 0.994671 3.577823 10.381813 0.457625 1.381885 -0.686436 0.003275 0.005744 0.012886 0.014484 0.004299 0.003170 0.002347 0.005727 -0.008001 -0.004523 -0.003415 0.007939 1.802680 1.398650 0.011284 0.198787 1.549333 0.225058 2.460056 0.000000 10 H 9.430821 3.926206 12.118192 0.177864 0.887743 0.64176295E+01 0.59347237E+02 1.514259 1.469450 -0.749425 2.546270 0.999884 3.058801 8.184844 0.524946 1.261729 -0.714784 0.013504 -0.005664 -0.005844 0.015767 -0.001377 -0.003268 0.006100 0.001036 -0.021493 -0.010412 0.002515 0.007897 1.525483 1.795778 -0.184933 -0.268894 1.304333 0.057506 1.476339 0.000002 11 H 8.299150 5.049037 11.976688 0.179524 1.010701 0.75630575E+01 0.74265403E+02 1.762847 1.680972 -1.269438 2.299516 0.995942 3.572756 10.480589 0.445207 1.401054 -0.683234 -0.005185 0.012698 -0.007576 0.015669 0.001230 0.001778 -0.005700 0.012774 -0.003897 -0.009876 0.002476 0.007400 1.795920 1.488780 -0.229824 0.145189 2.120023 -0.416221 1.778957 0.000001 12 H 4.511907 0.684803 10.982751 0.164158 1.176777 0.93861829E+01 0.96044409E+02 1.886369 1.826401 -0.992614 2.435761 0.996798 3.410419 9.794791 0.449147 1.332707 -0.700735 -0.026280 -0.005635 0.011279 0.029148 0.006714 -0.006904 -0.000728 0.012316 -0.001961 -0.009469 -0.003281 0.012750 1.907498 2.073145 0.289549 -0.186864 1.822253 -0.187946 1.827096 0.000005 13 H 5.872977 0.187550 10.309328 0.148481 0.989127 0.74720858E+01 0.73292859E+02 1.746119 1.674891 -1.204249 2.311932 0.994407 3.739368 11.033279 0.443531 1.407870 -0.681080 0.013852 -0.018701 -0.009521 0.025145 -0.006890 -0.003201 0.000533 0.002388 -0.012784 -0.006466 -0.003224 0.009690 1.794973 1.637237 -0.304139 0.020777 2.218255 0.130311 1.529427 -0.000001 14 H 5.094826 3.928674 5.765859 0.161605 1.033117 0.74863099E+01 0.72703976E+02 1.726185 1.621912 -1.232720 2.302819 0.995817 3.534455 10.028769 0.478628 1.317704 -0.699714 -0.009491 0.002809 -0.010180 0.014199 0.001668 0.000150 -0.006192 0.003133 0.014161 -0.007513 -0.000483 0.007996 1.781721 1.917872 -0.176833 0.546773 1.501731 -0.147144 1.925561 0.000001 15 H 6.219596 4.455541 6.775140 0.174948 1.032038 0.76988736E+01 0.75196060E+02 1.722657 1.645049 -1.222919 2.314056 0.997653 3.443583 9.757481 0.475747 1.318141 -0.700562 0.008616 0.012591 0.006498 0.016583 0.001908 -0.002684 0.001071 -0.011749 0.002232 -0.007514 0.001619 0.005895 1.750146 1.645996 0.380557 0.254678 2.014755 0.330920 1.589687 0.000000 16 H 6.469663 3.124184 5.922707 0.185019 0.978197 0.73090017E+01 0.69691721E+02 1.610995 1.567274 -0.846719 2.507980 0.999658 3.070348 8.290967 0.509706 1.260268 -0.716348 0.012644 -0.009879 -0.004936 0.016788 -0.000950 -0.005155 -0.000127 -0.005928 -0.000517 -0.006924 0.002873 0.004050 1.611618 1.761093 -0.277036 -0.235123 1.513273 0.214872 1.560487 0.000004 17 H 9.942825 0.077734 5.561275 0.179208 1.008526 0.75004357E+01 0.71670746E+02 1.617361 1.565626 -0.893837 2.478661 0.999686 3.059651 8.155144 0.523034 1.225522 -0.724493 -0.015443 -0.006309 0.002049 0.016807 0.004213 0.002035 0.002228 -0.000250 -0.001193 -0.004019 -0.001847 0.005866 1.625487 1.762404 0.342810 0.111985 1.670270 0.172521 1.443789 0.000006 18 H 0.297830 1.158613 4.998669 0.166219 0.977542 0.72159648E+01 0.69227842E+02 1.655292 1.588544 -0.973843 2.429152 0.998929 3.336543 9.317272 0.486838 1.311400 -0.702670 -0.000070 0.012633 -0.011179 0.016869 -0.001101 0.000853 -0.006395 -0.005793 0.009018 -0.004693 -0.004095 0.008788 1.680448 1.400237 0.126869 -0.283916 1.552058 -0.292075 2.089049 0.000001 19 H 0.781208 0.060460 6.057391 0.165628 0.870708 0.62788830E+01 0.58892713E+02 1.600534 1.533677 -1.052958 2.394616 0.997607 3.471256 9.974098 0.464847 1.404807 -0.682316 0.010865 -0.008381 0.010462 0.017256 -0.004028 0.004842 -0.001405 0.006139 0.008361 -0.006571 -0.001664 0.008236 1.632508 1.784563 -0.466754 0.103477 1.757748 -0.087594 1.355215 -0.000001 20 H -0.471659 4.533275 9.785934 0.148430 1.136437 0.86184559E+01 0.87493212E+02 1.900896 1.787862 -1.496224 2.180226 0.991073 3.879787 11.596021 0.433802 1.390817 -0.684058 -0.019294 0.017210 0.010272 0.027820 -0.002786 -0.004950 0.008883 -0.000054 -0.012802 -0.011011 -0.000316 0.011328 1.965760 2.313493 -0.215348 -0.519411 1.691618 0.137647 1.892170 0.000001 21 H 0.913373 3.750995 9.947897 0.152802 1.049370 0.80811327E+01 0.78823713E+02 1.672354 1.635010 -0.651557 2.579878 0.999930 3.196054 8.660814 0.506200 1.240508 -0.720911 0.019079 -0.011193 0.016811 0.027783 0.000139 0.007718 -0.002679 0.000273 0.006632 -0.007774 -0.001125 0.008899 1.673174 1.743305 -0.158099 0.263663 1.536600 -0.205580 1.739617 0.000006 22 H 3.496931 7.587128 6.200600 0.169787 1.003657 0.74824433E+01 0.72965116E+02 1.725974 1.649921 -1.192531 2.330025 0.996950 3.514557 10.131853 0.460384 1.364313 -0.690731 0.001422 0.016983 -0.001609 0.017118 0.005051 -0.002007 -0.003328 -0.003640 -0.004720 -0.004627 -0.003140 0.007766 1.755383 1.398523 -0.011543 -0.002231 2.383545 -0.170796 1.484080 0.000003 23 H 4.319202 6.317466 6.718879 0.179439 0.830795 0.58813040E+01 0.53285694E+02 1.455402 1.411718 -0.699483 2.572427 0.999995 3.007215 8.000086 0.532005 1.270730 -0.712552 0.013186 -0.004823 0.008837 0.016590 -0.000816 0.003109 -0.004886 0.007116 0.001114 -0.007100 0.000524 0.006576 1.468530 1.774705 -0.239473 0.267477 1.310343 -0.090948 1.320541 0.000000 24 H 3.295616 6.163231 5.499900 0.170344 0.900877 0.66408163E+01 0.63368465E+02 1.651462 1.588949 -1.275156 2.291773 0.995418 3.605612 10.559306 0.450220 1.425706 -0.677633 -0.005193 -0.008119 -0.013542 0.016621 0.001244 0.000092 0.004776 0.000549 0.018542 -0.005768 -0.002421 0.008189 1.679772 1.340833 0.042874 0.080353 1.575118 0.337180 2.123366 -0.000002 25 H 4.897284 10.650852 12.150584 0.171642 0.999478 0.71940773E+01 0.69678577E+02 1.738356 1.628200 -1.348145 2.258945 0.994671 3.577823 10.381811 0.457626 1.381884 -0.686436 -0.003275 0.005744 -0.012886 0.014484 -0.004299 0.003170 -0.002347 0.005727 -0.008001 -0.004523 -0.003415 0.007939 1.802679 1.398649 -0.011284 0.198786 1.549333 -0.225058 2.460056 0.000000 26 H 4.154402 10.095606 13.454807 0.177864 0.887743 0.64176254E+01 0.59347193E+02 1.514259 1.469449 -0.749425 2.546270 0.999884 3.058801 8.184845 0.524945 1.261729 -0.714784 -0.013504 -0.005664 0.005844 0.015767 0.001377 -0.003268 -0.006100 0.001036 -0.021493 -0.010412 0.002515 0.007897 1.525483 1.795777 0.184933 -0.268894 1.304333 -0.057506 1.476339 0.000002 27 H 5.286073 11.218437 13.596311 0.179524 1.010702 0.75630636E+01 0.74265477E+02 1.762847 1.680973 -1.269439 2.299516 0.995942 3.572757 10.480592 0.445207 1.401054 -0.683234 0.005185 0.012698 0.007576 0.015669 -0.001230 0.001778 0.005700 0.012774 -0.003896 -0.009876 0.002476 0.007400 1.795921 1.488781 0.229825 0.145190 2.120023 0.416221 1.778958 0.000001 28 H 9.073316 6.854203 14.590248 0.164158 1.176778 0.93861947E+01 0.96044562E+02 1.886371 1.826402 -0.992615 2.435760 0.996798 3.410421 9.794799 0.449147 1.332707 -0.700735 0.026280 -0.005635 -0.011279 0.029148 -0.006714 -0.006903 0.000728 0.012316 -0.001961 -0.009469 -0.003281 0.012750 1.907499 2.073147 -0.289549 -0.186864 1.822254 0.187946 1.827098 0.000005 29 H 7.712246 6.356950 15.263671 0.148480 0.989126 0.74720837E+01 0.73292836E+02 1.746119 1.674891 -1.204250 2.311932 0.994407 3.739368 11.033280 0.443530 1.407871 -0.681080 -0.013852 -0.018701 0.009521 0.025145 0.006890 -0.003201 -0.000533 0.002388 -0.012784 -0.006466 -0.003224 0.009690 1.794973 1.637237 0.304139 0.020777 2.218256 -0.130311 1.529428 -0.000001 30 H 10.116081 10.098074 2.758474 0.161605 1.033116 0.74862944E+01 0.72703793E+02 1.726183 1.621911 -1.232719 2.302820 0.995817 3.534453 10.028763 0.478628 1.317705 -0.699714 0.009491 0.002809 0.010180 0.014199 -0.001668 0.000150 0.006192 0.003133 0.014161 -0.007513 -0.000483 0.007996 1.781720 1.917870 0.176833 0.546772 1.501730 0.147144 1.925560 0.000001 31 H 8.991312 10.624941 1.749193 0.174948 1.032036 0.76988616E+01 0.75195920E+02 1.722656 1.645049 -1.222918 2.314056 0.997653 3.443581 9.757476 0.475747 1.318142 -0.700562 -0.008616 0.012591 -0.006498 0.016583 -0.001908 -0.002684 -0.001071 -0.011749 0.002232 -0.007514 0.001619 0.005895 1.750145 1.645995 -0.380557 0.254678 2.014754 -0.330920 1.589686 0.000000 32 H 8.741244 9.293584 2.601626 0.185019 0.978198 0.73090094E+01 0.69691813E+02 1.610995 1.567275 -0.846720 2.507979 0.999658 3.070349 8.290971 0.509706 1.260268 -0.716348 -0.012644 -0.009879 0.004936 0.016788 0.000950 -0.005155 0.000127 -0.005928 -0.000517 -0.006924 0.002873 0.004050 1.611619 1.761095 0.277037 -0.235123 1.513273 -0.214872 1.560487 0.000004 33 H 5.268083 6.247134 2.963058 0.179209 1.008524 0.75004164E+01 0.71670514E+02 1.617359 1.565624 -0.893836 2.478662 0.999686 3.059647 8.155130 0.523034 1.225521 -0.724493 0.015443 -0.006309 -0.002049 0.016807 -0.004213 0.002035 -0.002228 -0.000250 -0.001193 -0.004019 -0.001847 0.005866 1.625485 1.762401 -0.342809 0.111985 1.670267 -0.172521 1.443787 0.000006 34 H 4.230577 7.328013 3.525664 0.166220 0.977541 0.72159586E+01 0.69227766E+02 1.655291 1.588543 -0.973843 2.429153 0.998929 3.336541 9.317265 0.486838 1.311400 -0.702671 0.000070 0.012633 0.011179 0.016869 0.001101 0.000853 0.006395 -0.005793 0.009018 -0.004693 -0.004095 0.008788 1.680447 1.400237 -0.126869 -0.283916 1.552057 0.292075 2.089047 0.000001 35 H 3.747199 6.229860 2.466942 0.165628 0.870707 0.62788802E+01 0.58892685E+02 1.600534 1.533677 -1.052959 2.394616 0.997607 3.471255 9.974097 0.464847 1.404808 -0.682316 -0.010865 -0.008381 -0.010462 0.017256 0.004028 0.004842 0.001405 0.006139 0.008361 -0.006571 -0.001664 0.008236 1.632508 1.784563 0.466754 0.103477 1.757748 0.087593 1.355215 -0.000001 36 H 3.374382 10.702675 15.787065 0.148430 1.136436 0.86184479E+01 0.87493117E+02 1.900896 1.787862 -1.496224 2.180226 0.991073 3.879786 11.596020 0.433801 1.390818 -0.684058 0.019294 0.017210 -0.010272 0.027820 0.002786 -0.004950 -0.008883 -0.000054 -0.012802 -0.011011 -0.000317 0.011328 1.965760 2.313493 0.215348 -0.519411 1.691618 -0.137647 1.892169 0.000001 37 H 1.989350 9.920395 15.625102 0.152802 1.049370 0.80811274E+01 0.78823654E+02 1.672354 1.635010 -0.651557 2.579878 0.999930 3.196053 8.660813 0.506199 1.240509 -0.720911 -0.019079 -0.011193 -0.016811 0.027783 -0.000139 0.007718 0.002679 0.000273 0.006632 -0.007774 -0.001125 0.008899 1.673174 1.743305 0.158099 0.263663 1.536600 0.205580 1.739617 0.000006 38 H 1.031476 1.417728 2.323733 0.169787 1.003656 0.74824350E+01 0.72965016E+02 1.725973 1.649920 -1.192530 2.330025 0.996950 3.514555 10.131846 0.460384 1.364313 -0.690731 -0.001422 0.016983 0.001609 0.017118 -0.005051 -0.002007 0.003328 -0.003640 -0.004720 -0.004627 -0.003140 0.007766 1.755382 1.398523 0.011543 -0.002231 2.383544 0.170796 1.484080 0.000003 39 H 0.209205 0.148066 1.805454 0.179440 0.830794 0.58813002E+01 0.53285648E+02 1.455401 1.411717 -0.699483 2.572427 0.999995 3.007214 8.000081 0.532006 1.270729 -0.712552 -0.013186 -0.004823 -0.008837 0.016590 0.000816 0.003108 0.004886 0.007116 0.001114 -0.007100 0.000524 0.006576 1.468529 1.774704 0.239472 0.267477 1.310342 0.090948 1.320541 0.000000 40 H 1.232791 -0.006169 3.024433 0.170345 0.900876 0.66408130E+01 0.63368427E+02 1.651461 1.588949 -1.275156 2.291773 0.995418 3.605611 10.559303 0.450220 1.425706 -0.677633 0.005193 -0.008119 0.013542 0.016621 -0.001244 0.000092 -0.004776 0.000549 0.018542 -0.005768 -0.002421 0.008189 1.679772 1.340832 -0.042874 0.080353 1.575118 -0.337180 2.123365 -0.000002 41 H 0.368876 7.857348 3.626251 0.171641 0.999479 0.71940828E+01 0.69678639E+02 1.738357 1.628200 -1.348145 2.258944 0.994671 3.577824 10.381812 0.457626 1.381884 -0.686436 -0.003275 -0.005744 -0.012886 0.014484 0.004299 0.003170 0.002347 0.005727 -0.008001 -0.004523 -0.003415 0.007939 1.802680 1.398650 0.011284 0.198787 1.549333 0.225058 2.460056 0.000000 42 H -0.374006 8.412594 4.930474 0.177864 0.887743 0.64176305E+01 0.59347250E+02 1.514260 1.469450 -0.749426 2.546269 0.999884 3.058801 8.184845 0.524945 1.261729 -0.714784 -0.013504 0.005664 0.005844 0.015767 -0.001377 -0.003268 0.006100 0.001036 -0.021493 -0.010412 0.002515 0.007897 1.525483 1.795778 -0.184933 -0.268894 1.304333 0.057506 1.476339 0.000002 43 H 0.757665 7.289763 5.071978 0.179523 1.010702 0.75630676E+01 0.74265518E+02 1.762847 1.680973 -1.269438 2.299516 0.995942 3.572758 10.480592 0.445207 1.401053 -0.683235 0.005185 -0.012698 0.007576 0.015669 0.001230 0.001778 -0.005700 0.012774 -0.003897 -0.009876 0.002476 0.007400 1.795921 1.488781 -0.229824 0.145189 2.120024 -0.416221 1.778958 0.000001 44 H 4.544908 11.653997 6.065915 0.164158 1.176779 0.93862023E+01 0.96044660E+02 1.886371 1.826403 -0.992616 2.435760 0.996798 3.410422 9.794803 0.449147 1.332707 -0.700735 0.026280 0.005635 -0.011279 0.029148 0.006714 -0.006904 -0.000728 0.012316 -0.001961 -0.009469 -0.003281 0.012750 1.907500 2.073148 0.289549 -0.186864 1.822255 -0.187946 1.827098 0.000005 45 H 3.183838 12.151250 6.739338 0.148480 0.989127 0.74720847E+01 0.73292845E+02 1.746119 1.674891 -1.204249 2.311932 0.994407 3.739368 11.033279 0.443531 1.407871 -0.681080 -0.013852 0.018701 0.009521 0.025145 -0.006890 -0.003201 0.000533 0.002388 -0.012784 -0.006466 -0.003224 0.009690 1.794973 1.637237 -0.304139 0.020777 2.218256 0.130311 1.529428 -0.000001 46 H 3.961989 8.410126 11.282807 0.161605 1.033116 0.74862991E+01 0.72703850E+02 1.726184 1.621911 -1.232719 2.302819 0.995817 3.534453 10.028764 0.478627 1.317705 -0.699714 0.009491 -0.002809 0.010180 0.014199 0.001668 0.000150 -0.006192 0.003133 0.014161 -0.007513 -0.000483 0.007996 1.781720 1.917871 -0.176833 0.546773 1.501730 -0.147144 1.925560 0.000001 47 H 2.837219 7.883259 10.273526 0.174948 1.032037 0.76988687E+01 0.75196004E+02 1.722657 1.645049 -1.222918 2.314056 0.997653 3.443582 9.757479 0.475747 1.318142 -0.700562 -0.008616 -0.012591 -0.006498 0.016583 0.001908 -0.002684 0.001071 -0.011749 0.002232 -0.007514 0.001619 0.005895 1.750146 1.645995 0.380557 0.254678 2.014755 0.330920 1.589687 0.000000 48 H 2.587152 9.214616 11.125959 0.185018 0.978198 0.73090110E+01 0.69691835E+02 1.610996 1.567275 -0.846720 2.507979 0.999658 3.070350 8.290975 0.509706 1.260269 -0.716348 -0.012644 0.009879 0.004936 0.016788 -0.000950 -0.005155 -0.000127 -0.005928 -0.000517 -0.006924 0.002873 0.004050 1.611619 1.761095 -0.277037 -0.235123 1.513274 0.214872 1.560488 0.000004 49 H -0.886010 12.261066 11.487391 0.179209 1.008525 0.75004264E+01 0.71670636E+02 1.617360 1.565625 -0.893836 2.478662 0.999686 3.059649 8.155138 0.523034 1.225522 -0.724493 0.015443 0.006309 -0.002049 0.016807 0.004213 0.002035 0.002228 -0.000250 -0.001194 -0.004019 -0.001847 0.005866 1.625486 1.762403 0.342810 0.111985 1.670269 0.172521 1.443788 0.000006 50 H 8.758985 11.180187 12.049997 0.166220 0.977541 0.72159599E+01 0.69227784E+02 1.655291 1.588543 -0.973843 2.429152 0.998929 3.336542 9.317269 0.486838 1.311400 -0.702670 0.000070 -0.012633 0.011179 0.016869 -0.001101 0.000853 -0.006395 -0.005793 0.009018 -0.004693 -0.004095 0.008788 1.680447 1.400237 0.126869 -0.283915 1.552058 -0.292075 2.089048 0.000001 51 H 8.275607 12.278340 10.991275 0.165628 0.870708 0.62788829E+01 0.58892713E+02 1.600534 1.533677 -1.052959 2.394616 0.997607 3.471256 9.974098 0.464847 1.404807 -0.682316 -0.010865 0.008381 -0.010462 0.017256 -0.004028 0.004842 -0.001405 0.006139 0.008361 -0.006571 -0.001664 0.008236 1.632508 1.784562 -0.466754 0.103477 1.757748 -0.087594 1.355215 -0.000001 52 H 9.528474 7.805525 7.262732 0.148430 1.136437 0.86184552E+01 0.87493202E+02 1.900896 1.787862 -1.496224 2.180226 0.991073 3.879787 11.596020 0.433802 1.390817 -0.684059 0.019294 -0.017210 -0.010272 0.027820 -0.002786 -0.004950 0.008883 -0.000054 -0.012802 -0.011011 -0.000316 0.011328 1.965760 2.313493 -0.215348 -0.519411 1.691618 0.137646 1.892169 0.000001 53 H 8.143442 8.587805 7.100769 0.152802 1.049370 0.80811329E+01 0.78823717E+02 1.672354 1.635010 -0.651558 2.579878 0.999930 3.196054 8.660815 0.506199 1.240509 -0.720911 -0.019079 0.011193 -0.016811 0.027783 0.000139 0.007718 -0.002679 0.000273 0.006632 -0.007774 -0.001125 0.008899 1.673174 1.743305 -0.158099 0.263663 1.536600 -0.205580 1.739617 0.000006 54 H 5.559884 4.751672 10.848066 0.169787 1.003656 0.74824350E+01 0.72965016E+02 1.725973 1.649920 -1.192530 2.330025 0.996950 3.514555 10.131846 0.460384 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0.52584118E+03 0.12695191E+05 8.577041 7.286453 0.545927 2.159247 0.999763 29.271162 79.620955 0.670058 0.378625 -1.112948 0.155546 0.023966 -0.177631 0.237322 -0.105684 0.043599 0.121815 -0.049481 -0.135463 -0.183596 0.022736 0.160860 9.307880 8.519414 -0.823652 -2.433803 12.925170 0.319040 6.479056 -0.000001 170 N 6.166203 11.299503 16.479923 -0.287850 37.397511 0.55387475E+03 0.13576111E+05 9.201391 7.510303 0.209592 2.078011 0.998184 28.778604 79.435933 0.654346 0.381887 -1.108163 -0.074923 0.103189 0.066875 0.143992 -0.012171 -0.047347 0.014029 0.047824 -0.003880 -0.038624 -0.025863 0.064488 10.279074 8.210204 -0.137059 -2.494269 15.335610 -0.138458 7.291406 0.000000 171 N 8.447892 3.689671 16.106727 -0.292378 38.692661 0.55496071E+03 0.13598818E+05 9.427063 7.483151 0.221807 2.076515 0.998725 28.903828 79.567829 0.660586 0.378389 -1.111579 0.026771 0.059977 0.136469 0.151452 0.002297 -0.036680 0.051268 -0.014298 -0.016141 -0.064842 0.002445 0.062397 11.053782 14.838919 0.929377 4.463071 7.715407 2.954026 10.607020 -0.000003 172 N 9.928974 4.427285 0.229475 -0.305594 34.803222 0.53191961E+03 0.12879889E+05 8.717516 7.316399 0.632767 2.180717 0.999811 29.554050 80.529498 0.670286 0.377381 -1.113778 0.169501 -0.113464 -0.154784 0.256052 0.096782 0.091572 0.038722 -0.196578 0.319966 -0.207771 0.032699 0.175072 9.766094 11.558283 0.124339 3.875093 7.501688 2.505051 10.238310 0.000001 173 N 1.379930 3.787024 0.005967 -0.429597 39.538532 0.58174510E+03 0.14461453E+05 9.606012 7.717221 0.117335 2.047963 0.996536 29.849775 83.466175 0.641810 0.383902 -1.104707 -0.050454 0.018018 -0.005553 0.053861 -0.026732 0.007113 0.035725 -0.034423 0.107188 -0.056390 -0.001975 0.058366 11.002276 13.351915 -1.869256 3.456727 7.872363 2.586519 11.782550 -0.000000 174 N 2.619911 3.506317 2.643566 -0.452469 41.438045 0.61898249E+03 0.15607663E+05 9.846625 7.928013 0.100829 2.032025 0.996818 30.418375 85.305921 0.637918 0.380787 -1.108378 -0.029547 0.015177 0.044293 0.055365 -0.045129 0.028693 -0.018094 -0.009771 -0.005156 -0.047064 -0.015865 0.062929 11.239431 8.337112 -3.170623 0.270374 9.111686 -0.297699 16.269495 0.000001 175 N 1.393636 4.387554 4.291831 -0.305868 33.840355 0.51528982E+03 0.12368645E+05 8.509648 7.171183 0.705063 2.206270 0.999713 29.298802 79.278738 0.681827 0.374250 -1.116993 0.185217 -0.159760 -0.052650 0.250202 0.023325 0.136414 -0.117425 -0.060084 0.059151 -0.192980 0.017719 0.175260 9.432582 6.486098 -2.007840 0.762129 7.573613 -0.814575 14.238037 -0.000000 176 N 2.313796 3.484724 4.822045 -0.283755 39.007327 0.55659191E+03 0.13658692E+05 9.504881 7.530664 0.208219 2.077143 0.998040 28.830283 79.611440 0.653240 0.382086 -1.108077 -0.084429 0.079808 -0.089755 0.146811 -0.052458 -0.001730 -0.003784 -0.003981 -0.066686 -0.042135 -0.021503 0.063637 11.059264 7.267140 -2.259724 -0.272237 7.879260 -0.285847 18.031391 0.000001 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000157 The total net atomic charge of the unit cell is 0.000009 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= 15112 The rms potential error without charges in kcal/mol is= 5.66244 The rms potential error with partial charges in kcal/mol is= 1.57320 The RRMSE value at monopole order= 0.27783 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.57523 The RRMSE value at monopole order with cloud penetration is= 0.27819 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.80586 The RRMSE value at dipole order= 0.14232 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.82012 The RRMSE value at dipole order with cloud penetration= 0.14484 ****************************************************** 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.