100 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 8.754700 0.000000 0.000000 }, { 4.138563 10.374705 0.000000 }, { -4.377450 0.000045 17.187207 }] Sc 1.034568 2.593709 12.565911 1.853905 Sc 7.481245 7.781041 4.621296 1.853956 Sc 5.411913 2.593711 13.292242 1.859696 Sc 3.103900 7.781039 3.894965 1.859780 C -1.108746 4.943788 12.935092 0.660011 C 7.561753 6.394068 12.952279 -0.036318 C -0.030843 7.156505 12.876655 -0.082905 C 6.316887 7.017484 12.945404 -0.082346 C -0.961977 1.453535 14.962839 0.672983 C -0.430571 0.654686 16.047695 -0.039626 C 0.928555 0.447192 16.251535 -0.073322 C -1.346414 0.316473 17.039397 -0.088220 C 3.479810 3.732847 10.895658 0.670026 C 3.848261 4.518210 9.734147 -0.038308 C 2.927829 4.798324 8.730070 -0.084589 C 5.183990 4.870949 9.583930 -0.080465 C 3.177877 0.243632 12.935092 0.663108 C 7.400641 9.168057 12.952279 -0.033214 C 6.238538 8.405620 12.876655 -0.085560 C 8.645507 8.544641 12.945404 -0.085439 C 3.031084 3.733896 14.962839 0.673742 C 2.499666 4.532751 16.047695 -0.036941 C 1.140537 4.740245 16.251535 -0.074386 C 3.415497 4.870969 17.039397 -0.090326 C -1.410656 1.454562 10.895658 0.672444 C -1.779093 0.669194 9.734147 -0.040219 C -0.858649 0.389074 8.730070 -0.081440 C 5.639880 0.316454 9.583930 -0.081939 C 9.624559 5.430962 4.252115 0.659937 C 0.954060 3.980682 4.234928 -0.036359 C 8.546656 3.218245 4.310552 -0.082797 C 2.198926 3.357266 4.241803 -0.082374 C 9.477790 8.921215 2.224368 0.672916 C 8.946384 9.720064 1.139512 -0.039298 C 7.587258 9.927558 0.935672 -0.072817 C 9.862227 10.058277 0.147810 -0.087873 C 5.036003 6.641903 6.291549 0.669973 C 4.667552 5.856540 7.453060 -0.038095 C 5.587984 5.576426 8.457137 -0.084352 C 3.331823 5.503801 7.603277 -0.080198 C 5.337936 10.131118 4.252115 0.663089 C 1.115172 1.206693 4.234928 -0.033385 C 2.277275 1.969130 4.310552 -0.085542 C -0.129694 1.830109 4.241803 -0.085333 C 5.484729 6.640854 2.224368 0.673629 C 6.016147 5.841999 1.139512 -0.036250 C 7.375276 5.634505 0.935672 -0.075014 C 5.100316 5.503781 0.147810 -0.090166 C 9.926469 8.920188 6.291549 0.672405 C 10.294906 9.705556 7.453060 -0.039775 C 9.374462 9.985676 8.457137 -0.081517 C 2.875933 10.058296 7.603277 -0.082501 O -0.027811 4.381271 12.555598 -0.654278 O 6.630691 4.261964 13.296023 -0.657749 O -0.147674 1.829097 14.076666 -0.680438 O -2.194336 1.706678 14.804373 -0.635744 O 2.275004 3.359358 11.059624 -0.636201 O 4.349927 3.565817 11.806580 -0.672067 O 2.096946 0.806147 12.555598 -0.655434 O 4.193135 0.925458 13.296023 -0.659731 O 2.216792 3.358329 14.076666 -0.682049 O 4.263445 3.480752 14.804373 -0.636011 O -0.205852 1.828052 11.059624 -0.637318 O -2.280783 1.621597 11.806580 -0.673417 O 8.543624 5.993479 4.631609 -0.654232 O 1.885122 6.112786 3.891184 -0.657802 O 8.663487 8.545653 3.110541 -0.680492 O 10.710149 8.668072 2.382834 -0.635909 O 6.240809 7.015392 6.127583 -0.636175 O 4.165886 6.808933 5.380627 -0.672089 O 6.418867 9.568603 4.631609 -0.655445 O 4.322678 9.449292 3.891184 -0.659673 O 6.299021 7.016421 3.110541 -0.681986 O 4.252368 6.893998 2.382834 -0.636058 O 8.721665 8.546698 6.127583 -0.637324 O 10.796596 8.753153 5.380627 -0.673432 H 0.980611 6.643891 12.758751 0.113785 H 5.365610 6.391371 12.995935 0.114409 H 1.688514 0.901603 15.533454 0.110165 H -2.428733 0.665374 16.958789 0.118143 H 1.847428 4.449527 8.833709 0.115250 H 5.943376 4.581497 10.383479 0.111838 H 5.227172 8.918234 12.758751 0.113878 H 0.844214 9.167538 12.995935 0.114962 H 0.380587 4.285831 15.533454 0.111073 H 4.497817 4.522067 16.958789 0.118421 H 0.221663 0.737872 8.833709 0.114802 H 4.880485 0.605910 10.383479 0.112126 H 7.535202 3.730859 4.428456 0.113787 H 3.150203 3.983379 4.191272 0.114406 H 6.827299 9.473147 1.653753 0.110275 H 10.946834 9.714563 0.218621 0.118147 H 6.669668 5.922733 8.358998 0.115142 H 2.572437 5.793253 6.803728 0.111916 H 3.288641 1.456516 4.428456 0.113843 H 7.673643 1.203995 4.191272 0.114885 H 8.144713 6.083731 1.646878 0.111595 H 4.017996 5.852683 0.228418 0.118523 H 8.294150 9.636878 8.353498 0.114855 H 3.639084 9.771122 6.806650 0.112442 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 Sc 1.034568 2.593709 12.565911 1.853905 96.240523 0.14434002E+04 0.43288590E+05 17.271324 12.577170 0.063647 1.937209 0.999743 40.211834 108.551913 0.496946 0.410970 -1.129811 0.000438 0.000025 -0.009242 0.009252 0.022361 0.001055 0.000526 -0.149253 0.121589 -0.098176 0.040510 0.057666 21.886143 25.028540 -0.576455 0.003822 20.099971 0.001465 20.529917 0.000014 2 Sc 7.481245 7.781041 4.621296 1.853956 96.244806 0.14434577E+04 0.43291041E+05 17.272060 12.577527 0.063406 1.937146 0.999743 40.212207 108.556216 0.496929 0.410977 -1.129798 -0.000407 -0.000036 0.009217 0.009226 0.022360 0.001055 0.000521 -0.149264 0.121571 -0.098178 0.040504 0.057674 21.887327 25.033670 -0.577084 0.004011 20.101455 -0.001069 20.526857 0.000015 3 Sc 5.411913 2.593711 13.292242 1.859696 94.711386 0.14181347E+04 0.42349531E+05 17.169776 12.521619 0.055780 1.937015 0.999757 40.034885 107.893695 0.494698 0.414605 -1.127166 -0.000282 -0.000588 0.011809 0.011827 0.000029 -0.000467 0.000298 -0.151601 0.106759 -0.093595 0.035584 0.058011 21.811081 24.604275 0.326281 0.000213 20.881543 -0.000870 19.947426 0.000014 4 Sc 3.103900 7.781039 3.894965 1.859780 94.706051 0.14180046E+04 0.42344911E+05 17.169724 12.521435 0.055672 1.937011 0.999757 40.033555 107.891155 0.494676 0.414631 -1.127142 0.000285 0.000599 -0.011819 0.011838 0.000034 -0.000499 0.000284 -0.151605 0.106744 -0.093595 0.035580 0.058015 21.811653 24.605809 0.327451 0.000149 20.883755 0.000236 19.945395 0.000014 5 C -1.108746 4.943788 12.935092 0.660011 24.745726 0.23967872E+03 0.49431773E+04 8.004214 5.605418 -0.273209 1.979263 0.999091 22.074041 63.017798 0.604104 0.491607 -1.002823 0.004793 -0.072809 -0.001550 0.072983 0.002909 0.035348 0.000509 0.055837 0.283959 -0.075408 -0.029320 0.104728 9.829158 9.594278 -0.288654 -0.856802 15.162359 -0.128036 4.730837 -0.000028 6 C 7.561753 6.394068 12.952279 -0.036318 38.656408 0.44119661E+03 0.10368834E+05 9.991138 7.018490 -0.090803 1.975253 0.999132 27.620146 78.350127 0.622475 0.418684 -1.067055 -0.004465 0.055954 0.003921 0.056268 -0.001785 -0.015081 -0.001376 -0.021278 0.112798 -0.032843 -0.008012 0.040855 12.449786 10.529936 -0.299442 0.073365 21.788721 -0.194811 5.030700 0.000043 7 C -0.030843 7.156505 12.876655 -0.082905 37.313166 0.48521107E+03 0.11670628E+05 9.581099 7.271974 0.104331 1.995786 0.999527 29.639403 84.892721 0.623071 0.408700 -1.074153 -0.035767 0.007891 -0.006249 0.037156 -0.017744 -0.002113 0.004064 0.034417 0.050691 -0.033337 0.013122 0.020216 11.058132 10.078822 0.439331 -0.249860 18.152006 -0.030860 4.943566 0.000005 8 C 6.316887 7.017484 12.945404 -0.082346 37.285244 0.48638884E+03 0.11712135E+05 9.594068 7.290628 0.123929 2.003806 0.999589 29.631265 85.061480 0.620692 0.409805 -1.072871 0.033366 0.012176 0.006615 0.036129 0.022357 -0.001735 -0.005761 0.025015 0.052237 -0.034648 0.012908 0.021740 11.062526 10.278753 -0.579926 0.031595 17.958157 -0.009290 4.950669 0.000008 9 C -0.961977 1.453535 14.962839 0.672983 23.990895 0.22638719E+03 0.45983752E+04 7.803896 5.423205 -0.185035 2.013507 0.999191 21.571883 60.919114 0.618959 0.487182 -1.006088 -0.027744 0.037587 -0.056227 0.073102 0.022833 -0.006723 0.084786 -0.103164 -0.053648 -0.080827 -0.035456 0.116282 9.633518 10.343584 -1.440073 1.588623 7.140438 -4.480472 11.416531 -0.000025 10 C -0.430571 0.654686 16.047695 -0.039626 37.922735 0.43444584E+03 0.10169210E+05 9.852382 6.958921 -0.048228 1.988987 0.999203 27.538456 77.919241 0.626001 0.418003 -1.067667 0.029234 -0.043486 0.032395 0.061605 0.009021 0.003010 0.015905 -0.045087 0.044115 -0.031634 -0.000408 0.032042 12.266368 11.408565 -2.062317 2.055240 9.242945 -6.868748 16.147594 0.000040 11 C 0.928555 0.447192 16.251535 -0.073322 37.165785 0.49280142E+03 0.11918170E+05 9.640681 7.382829 0.196818 2.032130 0.999635 29.537417 85.272788 0.610609 0.414768 -1.068507 -0.028845 -0.002038 0.020682 0.035552 0.013567 -0.019578 0.011018 -0.012074 -0.005972 -0.031130 0.014398 0.016732 11.101260 11.009238 -1.212639 0.872260 8.870084 -5.641563 13.424458 0.000010 12 C -1.346414 0.316473 17.039397 -0.088220 37.163266 0.47836638E+03 0.11455380E+05 9.526242 7.192951 0.130495 2.003540 0.999556 29.522023 84.134510 0.630627 0.405588 -1.077131 0.034083 0.001166 -0.000252 0.034104 0.000291 0.008549 0.021863 -0.002340 -0.072905 -0.035595 0.011075 0.024520 11.081120 9.904566 -1.364861 0.290831 8.718859 -5.925679 14.619934 0.000008 13 C 3.479810 3.732847 10.895658 0.670026 24.145945 0.23101345E+03 0.47120733E+04 7.823817 5.471685 -0.149287 2.023801 0.999277 21.628329 61.034799 0.617867 0.486000 -1.007567 -0.018554 -0.036731 0.062279 0.074646 -0.032240 -0.003381 0.079268 -0.095376 -0.095968 -0.080510 -0.034005 0.114515 9.602096 10.108258 1.704971 -1.018120 6.939383 -4.251632 11.758646 -0.000028 14 C 3.848261 4.518210 9.734147 -0.038308 38.066172 0.43369508E+03 0.10143581E+05 9.867183 6.944248 -0.056017 1.986711 0.999138 27.492413 77.666354 0.628061 0.416963 -1.068718 0.011030 0.039286 -0.041643 0.058302 -0.005726 -0.012093 0.019661 -0.033043 0.021587 -0.024802 -0.007995 0.032797 12.271426 10.665137 1.891992 -1.058043 9.051868 -6.861043 17.097274 0.000043 15 C 2.927829 4.798324 8.730070 -0.084589 37.161784 0.47687719E+03 0.11413645E+05 9.525735 7.188849 0.112488 1.998571 0.999514 29.499770 84.116692 0.629716 0.406390 -1.076332 0.035393 0.005033 0.005182 0.036122 0.001672 -0.006538 0.019785 0.003124 -0.069333 -0.033302 0.013783 0.019519 11.011762 9.881459 1.326419 -0.019192 8.081726 -5.461625 15.072100 0.000004 16 C 5.183990 4.870949 9.583930 -0.080465 37.271461 0.49458125E+03 0.11968564E+05 9.643172 7.378791 0.173157 2.021106 0.999594 29.667393 85.594052 0.613109 0.412823 -1.070070 -0.029477 0.003168 -0.019807 0.035654 -0.017679 0.017271 0.011640 -0.015824 0.003533 -0.032743 0.013941 0.018802 11.100345 10.585042 1.734729 -0.675857 8.317852 -5.342010 14.398141 0.000006 17 C 3.177877 0.243632 12.935092 0.663108 24.759746 0.23984050E+03 0.49475843E+04 8.008731 5.608421 -0.263300 1.981701 0.999105 22.080132 63.051824 0.603734 0.491802 -1.002676 -0.004641 0.073649 -0.000508 0.073797 0.003556 -0.033349 0.000834 0.054500 0.281924 -0.074529 -0.028505 0.103034 9.835147 9.599049 -0.287951 0.857084 15.173130 0.128164 4.733262 -0.000029 18 C 7.400641 9.168057 12.952279 -0.033214 38.451021 0.43848398E+03 0.10287455E+05 9.952108 6.993738 -0.086116 1.977745 0.999115 27.528511 77.979991 0.624102 0.418308 -1.067477 0.004317 -0.058040 0.004449 0.058370 -0.000281 0.014268 0.001327 -0.018190 0.112192 -0.030794 -0.009620 0.040414 12.398417 10.490183 -0.300566 -0.073081 21.691288 0.194494 5.013778 0.000047 19 C 6.238538 8.405620 12.876655 -0.085560 37.422786 0.48682391E+03 0.11719174E+05 9.599818 7.284292 0.099640 1.993728 0.999528 29.686387 85.063500 0.622511 0.408728 -1.074132 0.035532 -0.007707 -0.007542 0.037132 -0.019711 0.001545 -0.003805 0.033149 0.049007 -0.034077 0.013987 0.020091 11.081814 10.096157 0.435082 0.250140 18.197129 0.031638 4.952157 0.000000 20 C 8.645507 8.544641 12.945404 -0.085439 37.437649 0.48903739E+03 0.11792093E+05 9.619746 7.310929 0.123875 2.002631 0.999588 29.709918 85.350176 0.619759 0.409859 -1.072819 -0.033688 -0.012377 0.005172 0.036260 0.023270 0.000102 0.005675 0.025622 0.055775 -0.036286 0.015053 0.021233 11.091436 10.314213 -0.590930 -0.031954 17.997114 0.009077 4.962980 0.000003 21 C 3.031084 3.733896 14.962839 0.673742 23.948654 0.22596548E+03 0.45876775E+04 7.796248 5.419131 -0.184410 2.014395 0.999186 21.547706 60.837020 0.619023 0.487358 -1.005995 0.027485 -0.037840 -0.057750 0.074312 0.024313 0.006457 -0.083632 -0.103386 -0.053469 -0.080435 -0.035183 0.115618 9.622649 10.333082 -1.437873 -1.585899 7.132767 4.473738 11.402097 -0.000025 22 C 2.499666 4.532751 16.047695 -0.036941 37.775608 0.43265577E+03 0.10115484E+05 9.823549 6.941825 -0.040029 1.992100 0.999210 27.476597 77.664279 0.627229 0.417673 -1.068023 -0.028069 0.043957 0.032587 0.061498 0.008853 -0.001392 -0.014585 -0.045644 0.044707 -0.031971 0.001362 0.030609 12.226196 11.374279 -2.053190 -2.044156 9.213131 6.841795 16.091177 0.000045 23 C 1.140537 4.740245 16.251535 -0.074386 37.273903 0.49427430E+03 0.11963347E+05 9.660420 7.395525 0.194415 2.030744 0.999607 29.580210 85.445255 0.609846 0.414955 -1.068330 0.028261 0.002112 0.022467 0.036165 0.012108 0.019182 -0.011962 -0.012288 -0.007487 -0.030548 0.014809 0.015738 11.125512 11.025403 -1.214222 -0.873799 8.890970 5.658292 13.460163 0.000003 24 C 3.415497 4.870969 17.039397 -0.090326 37.185850 0.47920756E+03 0.11480710E+05 9.530044 7.199594 0.128905 2.002908 0.999589 29.549003 84.233881 0.630286 0.405624 -1.077093 -0.033388 -0.000625 0.000916 0.033406 0.000578 -0.009911 -0.022581 -0.001669 -0.075480 -0.037150 0.011587 0.025563 11.081989 9.904025 -1.358553 -0.281720 8.719280 5.925419 14.622661 0.000003 25 C -1.410656 1.454562 10.895658 0.672444 24.105305 0.23053082E+03 0.47001412E+04 7.818339 5.467892 -0.146581 2.024880 0.999265 21.606125 60.974290 0.617706 0.486342 -1.007310 0.017935 0.035645 0.062338 0.074015 -0.031633 0.002401 -0.080218 -0.093635 -0.096103 -0.081752 -0.032543 0.114295 9.595574 10.100721 1.703876 1.017842 6.935246 4.248617 11.750756 -0.000027 26 C -1.779093 0.669194 9.734147 -0.040219 38.189232 0.43523602E+03 0.10189604E+05 9.890121 6.957879 -0.060510 1.984652 0.999144 27.545778 77.879042 0.627211 0.417119 -1.068518 -0.012218 -0.039245 -0.041460 0.058381 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0.71859047E+03 0.18594059E+05 10.680528 8.371688 -0.018194 2.011547 0.996900 29.983283 82.056429 0.647198 0.365743 -1.132484 0.062647 -0.058789 0.057018 0.103110 -0.034405 0.019360 0.069452 -0.047948 -0.027387 -0.083332 -0.000893 0.084225 12.446371 13.055971 -1.930276 5.494222 8.644031 -3.818292 15.639110 0.000003 71 O 6.418867 9.568603 4.631609 -0.655445 46.332569 0.65581637E+03 0.16583814E+05 10.316971 7.966568 0.044317 2.037935 0.997281 29.444065 79.619779 0.667440 0.362904 -1.134864 -0.051094 0.064739 0.007656 0.082827 -0.024483 -0.009057 -0.015648 0.099160 0.180593 -0.087425 0.024477 0.062948 12.216127 15.292840 -6.734593 1.250067 14.383150 -1.009880 6.972392 0.000003 72 O 4.322678 9.449292 3.891184 -0.659673 49.095082 0.68354045E+03 0.17484072E+05 10.767444 8.175600 -0.042776 2.008903 0.996451 29.742980 81.183170 0.653012 0.366696 -1.130666 0.060298 0.067565 -0.007466 0.090866 0.026191 -0.012165 0.020312 0.077714 0.212570 -0.085669 0.010936 0.074733 12.892416 15.525086 7.190796 0.937342 15.954714 1.316758 7.197447 0.000003 73 O 6.299021 7.016421 3.110541 -0.681986 50.837221 0.74246413E+03 0.19397149E+05 10.989448 8.541370 -0.086760 1.983577 0.996910 30.433178 84.080360 0.636257 0.368477 -1.128761 -0.068043 -0.043044 -0.065970 0.104090 0.031421 0.018412 -0.068290 -0.088181 -0.030533 -0.081147 -0.014860 0.096006 12.863833 13.331096 2.742711 5.100844 9.613552 4.632379 15.646852 0.000002 74 O 4.252368 6.893998 2.382834 -0.636058 45.767098 0.61103404E+03 0.15149983E+05 10.195664 7.641940 0.141041 2.080613 0.997322 28.619079 76.127059 0.689265 0.358404 -1.140708 0.052331 -0.025665 -0.040247 0.070831 -0.007238 -0.012592 -0.068366 0.007191 -0.161839 -0.095498 0.032242 0.063256 12.399120 18.701638 -3.727145 -5.194521 8.037995 2.661495 10.457726 0.000002 75 O 8.721665 8.546698 6.127583 -0.637324 46.410910 0.61902144E+03 0.15405369E+05 10.315902 7.713544 0.149414 2.084375 0.996865 28.712017 76.637550 0.682820 0.360440 -1.138544 0.051370 0.029244 0.043254 0.073246 0.001575 0.014555 -0.061511 -0.011165 -0.199178 -0.096288 0.028612 0.067677 12.534714 18.384567 4.567193 5.330690 8.555416 2.954042 10.664160 0.000003 76 O 10.796596 8.753153 5.380627 -0.673432 48.932259 0.71891314E+03 0.18603860E+05 10.681770 8.372114 -0.020299 2.010821 0.996951 29.991661 82.073387 0.647373 0.365616 -1.132621 -0.062950 0.057911 0.056324 0.102414 -0.033351 -0.018580 -0.070288 -0.047976 -0.029586 -0.082970 -0.001911 0.084881 12.448270 13.056420 -1.933478 -5.497978 8.645982 3.819081 15.642408 0.000002 77 H 0.980611 6.643891 12.758751 0.113785 1.681555 0.14116269E+02 0.15667765E+03 2.167873 2.061984 -1.146291 2.277685 0.997727 3.955698 11.057383 0.488581 1.129489 -0.745625 0.052922 -0.027345 -0.010319 0.060456 -0.007127 -0.004996 0.000750 0.025746 -0.070262 -0.023935 -0.002991 0.026926 2.191769 2.658967 -0.512290 -0.090552 2.216201 0.028674 1.700139 -0.000018 78 H 5.365610 6.391371 12.995935 0.114409 1.710691 0.14321721E+02 0.16037098E+03 2.235584 2.108621 -1.195783 2.259834 0.996738 4.067890 11.618500 0.469832 1.164215 -0.736136 -0.050758 -0.032657 0.004588 0.060530 0.009834 -0.001241 -0.001911 0.024385 -0.071181 -0.023886 -0.003705 0.027591 2.280653 2.644421 0.634988 -0.027829 2.444942 0.006505 1.752596 -0.000019 79 H 1.688514 0.901603 15.533454 0.110165 1.572613 0.12848097E+02 0.14218066E+03 2.229939 2.083100 -1.341297 2.199512 0.993396 4.319890 12.895694 0.437010 1.266522 -0.709828 0.042491 0.028573 -0.033213 0.061032 0.005629 -0.010229 -0.010385 0.030384 -0.019103 -0.020044 -0.004264 0.024307 2.307538 2.338524 0.334378 -0.618127 2.080242 -0.455225 2.503847 -0.000018 80 H -2.428733 0.665374 16.958789 0.118143 1.671031 0.14016996E+02 0.15492659E+03 2.137116 2.037945 -1.230087 2.241915 0.997260 3.914346 10.833056 0.498740 1.111121 -0.750500 -0.055859 0.022886 0.000018 0.060365 -0.008795 -0.007747 -0.006514 0.034145 -0.029426 -0.020816 -0.004371 0.025188 2.157630 2.750837 -0.365653 0.111140 1.826396 -0.156794 1.895658 -0.000019 81 H 1.847428 4.449527 8.833709 0.115250 1.696996 0.14278496E+02 0.15860701E+03 2.163770 2.060674 -1.196558 2.254791 0.997387 3.938163 10.939544 0.494423 1.115238 -0.749527 -0.055476 -0.019003 0.003965 0.058774 0.009102 0.005186 -0.007141 0.038572 -0.020474 -0.022244 -0.002896 0.025141 2.179709 2.798057 0.382469 -0.137256 1.842653 -0.147848 1.898415 -0.000019 82 H 5.943376 4.581497 10.383479 0.111838 1.580452 0.12958395E+02 0.14356032E+03 2.229137 2.085965 -1.319537 2.208622 0.993991 4.298514 12.795941 0.439065 1.259198 -0.711589 0.041453 -0.016538 0.040096 0.059996 -0.002256 0.013311 -0.008469 0.033680 -0.007284 -0.020239 -0.005204 0.025443 2.300372 2.327458 -0.180420 0.653188 1.912770 -0.338493 2.660887 -0.000019 83 H 5.227172 8.918234 12.758751 0.113878 1.681893 0.14121711E+02 0.15677318E+03 2.169335 2.063333 -1.150377 2.276315 0.997689 3.956827 11.066395 0.488022 1.130531 -0.745358 -0.053134 0.027010 -0.010361 0.060499 -0.007311 0.004793 -0.000855 0.025587 -0.069996 -0.023809 -0.003061 0.026870 2.193273 2.660551 -0.512726 0.090578 2.217981 -0.028640 1.701287 -0.000018 84 H 0.844214 9.167538 12.995935 0.114962 1.704086 0.14258372E+02 0.15948973E+03 2.230339 2.104414 -1.197263 2.260077 0.996692 4.059861 11.590505 0.470132 1.164726 -0.736033 0.051103 0.032401 0.005496 0.060758 0.009517 0.000639 0.001659 0.024419 -0.070478 -0.023612 -0.003641 0.027253 2.274810 2.639810 0.631179 0.027911 2.435134 -0.006496 1.749488 -0.000018 85 H 0.380587 4.285831 15.533454 0.111073 1.568758 0.12808993E+02 0.14164669E+03 2.226840 2.080382 -1.337116 2.201568 0.993400 4.313363 12.873613 0.437132 1.267075 -0.709717 -0.041923 -0.028349 -0.033116 0.060480 0.005995 0.010442 0.010493 0.030781 -0.019500 -0.020264 -0.004553 0.024818 2.304242 2.335092 0.333590 0.616708 2.077515 0.453898 2.500118 -0.000018 86 H 4.497817 4.522067 16.958789 0.118421 1.665923 0.13965628E+02 0.15421575E+03 2.132771 2.034251 -1.224269 2.244674 0.997259 3.908510 10.811553 0.499181 1.111168 -0.750499 0.055779 -0.023166 0.000067 0.060399 -0.008619 0.007561 0.006400 0.034320 -0.029075 -0.020617 -0.004475 0.025092 2.153052 2.743573 -0.364322 -0.110699 1.823171 0.156609 1.892411 -0.000019 87 H 0.221663 0.737872 8.833709 0.114802 1.699584 0.14304148E+02 0.15896501E+03 2.166241 2.062732 -1.199023 2.253921 0.997426 3.940581 10.949165 0.494096 1.115463 -0.749481 0.055684 0.018968 0.003691 0.058942 0.009182 -0.005246 0.006611 0.038561 -0.019916 -0.021898 -0.003217 0.025115 2.182294 2.802227 0.383528 0.137624 1.844418 0.148246 1.900236 -0.000019 88 H 4.880485 0.605910 10.383479 0.112126 1.576104 0.12915194E+02 0.14296706E+03 2.225631 2.083008 -1.316561 2.210257 0.994030 4.291639 12.771738 0.439196 1.259831 -0.711476 -0.041162 0.016914 0.040127 0.059922 -0.002090 -0.013372 0.008357 0.033916 -0.007245 -0.020273 -0.005250 0.025522 2.296573 2.323703 -0.179926 -0.651378 1.910174 0.337362 2.655841 -0.000019 89 H 7.535202 3.730859 4.428456 0.113787 1.681729 0.14117611E+02 0.15669530E+03 2.167975 2.062047 -1.146093 2.277760 0.997729 3.955688 11.057229 0.488590 1.129450 -0.745636 -0.052934 0.027344 0.010319 0.060466 -0.007131 -0.004995 0.000750 0.025740 -0.070276 -0.023939 -0.002988 0.026927 2.191866 2.659125 -0.512351 -0.090589 2.216150 0.028728 1.700322 -0.000018 90 H 3.150203 3.983379 4.191272 0.114406 1.710821 0.14322910E+02 0.16038801E+03 2.235720 2.108725 -1.195828 2.259811 0.996738 4.068030 11.619127 0.469814 1.164233 -0.736132 0.050759 0.032656 -0.004587 0.060531 0.009834 -0.001243 -0.001911 0.024387 -0.071192 -0.023890 -0.003704 0.027594 2.280809 2.644599 0.635040 -0.027806 2.445049 0.006515 1.752781 -0.000018 91 H 6.827299 9.473147 1.653753 0.110275 1.572825 0.12847228E+02 0.14216467E+03 2.229984 2.082915 -1.340351 2.200006 0.993407 4.318323 12.889548 0.437078 1.266382 -0.709867 -0.042564 -0.028570 0.033220 0.061086 0.005640 -0.010240 -0.010392 0.030394 -0.019090 -0.020052 -0.004271 0.024323 2.307734 2.338671 0.334638 -0.618578 2.080137 -0.455202 2.504392 -0.000018 92 H 10.946834 9.714563 0.218621 0.118147 1.669589 0.14009321E+02 0.15482011E+03 2.136218 2.037741 -1.230633 2.242099 0.997182 3.911130 10.823295 0.498636 1.111507 -0.750437 0.056219 -0.022288 -0.001163 0.060487 -0.008758 -0.007959 -0.006542 0.034365 -0.028957 -0.020938 -0.004335 0.025273 2.155999 2.753529 -0.362338 0.103736 1.823159 -0.152405 1.891308 -0.000019 93 H 6.669668 5.922733 8.358998 0.115142 1.696807 0.14279976E+02 0.15862668E+03 2.163699 2.060885 -1.196911 2.255028 0.997365 3.937488 10.937580 0.494363 1.115350 -0.749512 0.055767 0.018647 -0.003333 0.058897 0.009016 0.005487 -0.007010 0.038654 -0.020382 -0.022203 -0.003004 0.025207 2.179286 2.800097 0.381007 -0.133178 1.841330 -0.145602 1.896432 -0.000019 94 H 2.572437 5.793253 6.803728 0.111916 1.580430 0.12956447E+02 0.14353178E+03 2.229092 2.085793 -1.319138 2.208853 0.993998 4.297412 12.791894 0.439093 1.259180 -0.711600 -0.041496 0.016529 -0.040104 0.060029 -0.002258 0.013319 -0.008469 0.033686 -0.007280 -0.020241 -0.005210 0.025452 2.300418 2.327451 -0.180534 0.653438 1.912723 -0.338433 2.661080 -0.000019 95 H 3.288641 1.456516 4.428456 0.113843 1.682171 0.14124566E+02 0.15681122E+03 2.169482 2.063469 -1.150343 2.276296 0.997690 3.957047 11.066869 0.488036 1.130452 -0.745379 0.053127 -0.027018 0.010356 0.060496 -0.007313 0.004793 -0.000854 0.025583 -0.069999 -0.023810 -0.003060 0.026870 2.193413 2.660732 -0.512745 0.090576 2.218039 -0.028656 1.701468 -0.000018 96 H 7.673643 1.203995 4.191272 0.114885 1.705500 0.14270092E+02 0.15965475E+03 2.231458 2.105152 -1.198186 2.259577 0.996730 4.062415 11.599299 0.470089 1.164585 -0.736050 -0.050828 -0.032862 -0.005562 0.060781 0.009571 0.000652 0.001623 0.024323 -0.070250 -0.023531 -0.003680 0.027211 2.276272 2.638516 0.632533 0.027737 2.440121 -0.006452 1.750180 -0.000019 97 H 8.144713 6.083731 1.646878 0.111595 1.563353 0.12762097E+02 0.14098586E+03 2.221693 2.076683 -1.331119 2.204987 0.993358 4.299490 12.821909 0.437525 1.267214 -0.709762 0.042998 0.027657 0.032272 0.060458 0.006071 0.010425 0.010508 0.031349 -0.019907 -0.020456 -0.004633 0.025089 2.297850 2.337711 0.333073 0.616811 2.069061 0.446534 2.486777 -0.000018 98 H 4.017996 5.852683 0.228418 0.118523 1.666069 0.13964637E+02 0.15420168E+03 2.132894 2.034169 -1.223860 2.244889 0.997267 3.908130 10.810304 0.499196 1.111158 -0.750503 -0.055831 0.023150 -0.000118 0.060440 -0.008625 0.007573 0.006406 0.034346 -0.029057 -0.020635 -0.004472 0.025107 2.153294 2.744358 -0.364471 -0.110887 1.823219 0.156363 1.892304 -0.000019 99 H 8.294150 9.636878 8.353498 0.114855 1.699838 0.14305804E+02 0.15898947E+03 2.166556 2.062924 -1.198784 2.254041 0.997431 3.940650 10.949892 0.494043 1.115540 -0.749461 -0.055700 -0.018960 -0.003676 0.058953 0.009186 -0.005247 0.006614 0.038575 -0.019920 -0.021907 -0.003217 0.025123 2.182674 2.802986 0.383662 0.137701 1.844672 0.148160 1.900364 -0.000019 100 H 3.639084 9.771122 6.806650 0.112442 1.574699 0.12904816E+02 0.14283118E+03 2.225058 2.082802 -1.317531 2.210468 0.993888 4.288384 12.763365 0.438995 1.260594 -0.711330 0.041525 -0.016838 -0.039678 0.059851 -0.001835 -0.013362 0.008332 0.034372 -0.007340 -0.020467 -0.005162 0.025628 2.295603 2.326382 -0.179909 -0.652454 1.908586 0.334881 2.651842 -0.000018 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000002 The total net atomic charge of the unit cell is 0.000005 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= 14446 The rms potential error without charges in kcal/mol is= 1.38427 The rms potential error with partial charges in kcal/mol is= 0.60665 The RRMSE value at monopole order= 0.43825 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.60978 The RRMSE value at monopole order with cloud penetration is= 0.44051 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.30158 The RRMSE value at dipole order= 0.21786 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.29752 The RRMSE value at dipole order with cloud penetration= 0.21493 ****************************************************** 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.