248 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 9.334500 0.000000 0.000000 }, { -4.667315 11.101477 0.000000 }, { 0.000000 0.000000 27.514000 }] Cd 6.059584 0.000000 13.757000 0.846181 Cd 3.274916 0.000000 0.000000 0.846181 Cd 4.667218 5.418409 6.878500 0.856371 Cd -0.000033 5.683068 20.635500 0.856371 H 4.002593 6.973948 14.004626 0.111449 H 5.895637 5.721701 13.589165 0.128126 H -2.249663 8.343870 10.824008 0.123655 H 5.120851 9.571693 11.195447 0.110828 H 0.843797 7.169334 12.309764 0.130771 H 2.499737 7.173774 10.719454 0.113160 H -0.071909 5.779429 8.009325 0.116731 H -1.746519 5.810513 9.618894 0.130736 H 3.358538 2.637711 7.128877 0.174513 H 1.877152 2.651033 6.611614 0.180763 H 2.818077 1.447633 6.262186 0.170138 H 4.832441 5.053392 3.458510 0.118790 H 3.396803 3.607980 2.099318 0.137573 H 1.921965 1.509801 2.657852 0.120925 H 1.826755 1.056861 4.157365 0.098236 H 0.259483 2.706540 4.575578 0.097230 H 0.383629 3.219428 3.100828 0.109168 H 8.767889 1.236705 2.300170 0.114102 H 8.709085 0.654987 3.758412 0.107178 H 7.232353 2.921909 2.921987 0.110336 H 7.161415 2.320209 4.366472 0.107752 H 5.749118 0.053287 4.633358 0.130497 H -0.575064 10.111225 3.186121 0.118507 H 5.781779 1.727390 27.351667 0.181206 H 5.524140 2.966315 0.764889 0.185404 H 6.944854 2.306887 0.718115 0.176609 H 0.664592 4.127529 0.247626 0.111449 H -1.228452 5.379776 27.346165 0.128126 H 6.916848 2.757607 24.581008 0.123655 H -0.453666 1.529784 24.952447 0.110828 H 3.823388 3.932143 26.066764 0.130770 H 2.167448 3.927703 24.476454 0.113160 H 4.739094 5.322048 21.766325 0.116731 H 6.413704 5.290964 23.375894 0.130736 H 1.308647 8.463766 20.885877 0.174513 H 2.790033 8.450444 20.368614 0.180763 H 1.849108 9.653844 20.019186 0.170138 H -0.165256 6.048085 17.215510 0.118790 H 1.270382 7.493497 15.856318 0.137573 H 2.745220 9.591676 16.414852 0.120925 H 2.840430 10.044616 17.914365 0.098236 H 4.407702 8.394937 18.332578 0.097230 H 4.283556 7.882049 16.857828 0.109168 H -4.100704 9.864772 16.057170 0.114102 H -4.041900 10.446490 17.515412 0.107178 H -2.565168 8.179568 16.678987 0.110336 H -2.494230 8.781268 18.123472 0.107752 H -1.081933 11.048190 18.390358 0.130497 H 5.242249 0.990252 16.943121 0.118507 H -1.114594 9.374087 13.594667 0.181206 H -0.856955 8.135162 14.521889 0.185404 H -2.277669 8.794590 14.475115 0.176609 H 5.331826 6.973948 27.266374 0.110759 H 3.438796 5.721701 0.167835 0.128300 H 2.249566 8.343870 2.932992 0.121598 H 4.213537 9.571693 2.561553 0.108933 H -0.843881 7.169334 1.447236 0.129800 H -2.499821 7.173774 3.037546 0.109970 H 0.071842 5.779429 5.747675 0.115995 H 1.746451 5.810513 4.138106 0.131056 H 5.975931 2.637711 6.628123 0.172803 H 7.457317 2.651033 7.145386 0.181243 H 6.516406 1.447633 7.494814 0.170343 H 4.502000 5.053392 10.298490 0.118548 H 5.937654 3.607980 11.657682 0.137215 H 7.412518 1.509801 11.099148 0.119797 H 7.507732 1.056861 9.599635 0.098178 H -0.259515 2.706540 9.181422 0.097820 H -0.383667 3.219428 10.656172 0.109716 H 0.566597 1.236705 11.456830 0.114882 H 0.625408 0.654987 9.998588 0.108015 H 2.102112 2.921909 10.835013 0.111861 H 2.173058 2.320209 9.390528 0.106988 H 3.585381 0.053287 9.123642 0.130956 H 0.574946 10.111225 10.570879 0.117977 H 3.552701 1.727390 13.919333 0.179548 H 3.810326 2.966315 12.992111 0.185184 H 2.389618 2.306887 13.038885 0.176941 H -0.664641 4.127529 13.509374 0.110759 H 1.228389 5.379776 13.924835 0.128300 H 2.417619 2.757607 16.689992 0.121598 H 0.453648 1.529784 16.318553 0.108933 H 5.511066 3.932143 15.204236 0.129800 H 7.167006 3.927703 16.794546 0.109970 H 4.595343 5.322048 19.504675 0.115995 H 2.920734 5.290964 17.895106 0.131056 H -1.308746 8.463766 20.385123 0.172803 H -2.790132 8.450444 20.902386 0.181243 H -1.849221 9.653844 21.251814 0.170343 H 0.165185 6.048085 24.055490 0.118548 H -1.270469 7.493497 25.414682 0.137215 H -2.745333 9.591676 24.856148 0.119797 H -2.840547 10.044616 23.356635 0.098178 H 4.926700 8.394937 22.938422 0.097820 H 5.050852 7.882049 24.413172 0.109716 H 4.100588 9.864772 25.213830 0.114882 H 4.041777 10.446490 23.755588 0.108015 H 2.565073 8.179568 24.592013 0.111861 H 2.494127 8.781268 23.147528 0.106988 H 1.081804 11.048190 22.880642 0.130956 H 4.092239 0.990252 24.327879 0.117977 H 1.114484 9.374087 0.162333 0.179547 H 0.856859 8.135162 26.749111 0.185183 H 2.277567 8.794590 26.795885 0.176941 C 3.170875 9.258632 12.909569 0.572458 C 4.379698 8.381615 12.645434 -0.047628 C 4.610267 7.249264 13.358047 -0.094132 C 5.750014 6.509906 13.118675 -0.231119 C -2.671574 6.925101 12.199708 0.290077 C -2.872273 8.068553 11.456830 -0.233979 C 5.289810 8.801251 11.687947 -0.080714 C -0.586244 6.401112 11.121159 0.265256 C 0.665510 6.865153 11.448575 -0.222909 C 1.646566 6.878475 10.496591 -0.088914 C 1.388002 6.461060 9.214439 -0.032287 C 0.118513 6.052525 8.878768 -0.094044 C -0.877478 6.052525 9.847261 -0.211610 C 2.516544 6.312300 8.221183 0.548439 C 2.778867 2.395699 6.402508 -0.561212 C 3.216651 3.097312 5.161626 0.341059 C 4.268641 4.389524 3.783175 -0.051244 C 3.480814 3.594658 3.026540 -0.119969 C 1.778212 1.825083 3.565814 -0.085950 C 0.418171 2.429003 3.659362 -0.187485 C 8.649339 1.469836 3.235646 -0.195955 C 7.276230 2.095959 3.428244 -0.089539 C 5.572695 0.275317 3.747407 -0.133952 C -0.011265 10.810618 2.943998 -0.039636 C 5.614695 1.230044 1.785659 0.343121 C 6.000204 2.138144 0.679596 -0.574500 C 1.496310 1.842845 26.666569 0.572458 C 0.287487 2.719862 26.402434 -0.047628 C 0.056918 3.852213 27.115047 -0.094132 C -1.082829 4.591571 26.875675 -0.231119 C 7.338759 4.176376 25.956708 0.290077 C 7.539458 3.032924 25.213830 -0.233979 C -0.622625 2.300226 25.444947 -0.080714 C 5.253429 4.700365 24.878159 0.265256 C 4.001675 4.236324 25.205575 -0.222909 C 3.020619 4.223002 24.253591 -0.088914 C 3.279183 4.640417 22.971439 -0.032287 C 4.548672 5.048952 22.635768 -0.094044 C 5.544663 5.048952 23.604261 -0.211610 C 2.150641 4.789177 21.978183 0.548439 C 1.888318 8.705778 20.159508 -0.561212 C 1.450534 8.004165 18.918626 0.341059 C 0.398544 6.711953 17.540175 -0.051244 C 1.186371 7.506819 16.783540 -0.119969 C 2.888973 9.276394 17.322814 -0.085950 C 4.249014 8.672474 17.416362 -0.187485 C -3.982154 9.631641 16.992646 -0.195955 C -2.609045 9.005518 17.185244 -0.089539 C -0.905510 10.826160 17.504407 -0.133952 C 4.678450 0.290859 16.700998 -0.039636 C -0.947510 9.871433 15.542659 0.343121 C -1.333019 8.963333 14.436596 -0.574500 C -3.170984 9.258632 0.847431 0.574740 C 4.954704 8.381615 1.111566 -0.051937 C 4.724148 7.249264 0.398953 -0.094117 C 3.584410 6.509906 0.638325 -0.230134 C 2.671493 6.925101 1.557292 0.284598 C 2.872178 8.068553 2.300170 -0.226861 C 4.044587 8.801251 2.069053 -0.078168 C 0.586169 6.401112 2.635841 0.267907 C -0.665590 6.865153 2.308425 -0.219279 C -1.646646 6.878475 3.260409 -0.088153 C -1.388078 6.461060 4.542561 -0.030782 C -0.118584 6.052525 4.878232 -0.093376 C 0.877408 6.052525 3.909739 -0.212682 C -2.516618 6.312300 5.535817 0.546853 C 6.555605 2.395699 7.354492 -0.561137 C 6.117813 3.097312 8.595374 0.341154 C 5.065807 4.389524 9.973825 -0.047194 C 5.853644 3.594658 10.730460 -0.123511 C 7.556267 1.825083 10.191186 -0.082771 C -0.418200 2.429003 10.097638 -0.189399 C 0.685144 1.469836 10.521354 -0.196492 C 2.058245 2.095959 10.328756 -0.092080 C 3.761802 0.275317 10.009593 -0.135749 C 0.011138 10.810618 10.813002 -0.037966 C 3.719791 1.230044 11.971341 0.345552 C 3.334271 2.138144 13.077404 -0.574117 C 7.838169 1.842845 14.604431 0.574740 C -0.287519 2.719862 14.868566 -0.051937 C -0.056963 3.852213 14.155953 -0.094117 C 1.082775 4.591571 14.395325 -0.230134 C 1.995692 4.176376 15.314292 0.284598 C 1.795007 3.032924 16.057170 -0.226861 C 0.622598 2.300226 15.826053 -0.078168 C 4.081016 4.700365 16.392841 0.267907 C 5.332775 4.236324 16.065425 -0.219279 C 6.313831 4.223002 17.017409 -0.088153 C 6.055263 4.640417 18.299561 -0.030782 C 4.785769 5.048952 18.635232 -0.093376 C 3.789777 5.048952 17.666739 -0.212682 C 7.183803 4.789177 19.292817 0.546853 C -1.888420 8.705778 21.111492 -0.561137 C -1.450628 8.004165 22.352374 0.341154 C -0.398622 6.711953 23.730825 -0.047194 C -1.186459 7.506819 24.487460 -0.123510 C -2.889082 9.276394 23.948186 -0.082771 C 5.085385 8.672474 23.854638 -0.189399 C 3.982041 9.631641 24.278354 -0.196492 C 2.608940 9.005518 24.085756 -0.092080 C 0.905383 10.826160 23.766593 -0.135749 C 4.656047 0.290859 24.570002 -0.037966 C 0.947394 9.871433 25.728341 0.345552 C 1.332914 8.963333 26.834404 -0.574117 N 4.110890 4.069801 5.109350 -0.365458 N 2.824604 2.753166 3.912491 0.001724 N 6.189700 1.236705 3.015534 0.010540 N 4.675649 0.306401 1.723477 -0.350113 N 0.556295 7.031676 18.866350 -0.365458 N 1.842581 8.348311 17.669491 0.001724 N -1.522515 9.864772 16.772534 0.010540 N -0.008464 10.795076 15.480477 -0.350113 N 5.223562 4.069801 8.647650 -0.365993 N 6.509864 2.753166 9.844509 0.001665 N 3.144786 1.236705 10.741466 0.010499 N 4.658847 0.306401 12.033523 -0.350341 N -0.556377 7.031676 22.404650 -0.365993 N -1.842679 8.348311 23.601509 0.001665 N 1.522399 9.864772 24.498466 0.010499 N 0.008338 10.795076 25.790523 -0.350341 O 2.367177 8.941130 13.834039 -0.595761 O 3.020584 10.273307 12.235476 -0.563610 O -1.501024 6.201285 12.157886 -0.241708 O 3.628280 6.880695 8.474312 -0.571506 O 2.341060 5.581823 7.205917 -0.563315 O 2.300008 2.160347 0.077039 -0.595761 O 1.646601 0.828170 25.992476 -0.563610 O 6.168209 4.900192 25.914886 -0.241708 O 1.038905 4.220782 22.231312 -0.571506 O 2.326125 5.519654 20.962917 -0.563315 O -2.367282 8.941130 27.436961 -0.595279 O -3.020704 10.273307 1.521524 -0.563701 O 1.500951 6.201285 1.599114 -0.243053 O 5.706140 6.880695 5.282688 -0.570922 O -2.341125 5.581823 6.551083 -0.563562 O 7.034467 2.160347 13.679961 -0.595279 O 7.687889 0.828170 15.278524 -0.563701 O 3.166234 4.900192 15.356114 -0.243053 O -1.038955 4.220782 19.039688 -0.570922 O -2.326190 5.519654 20.308083 -0.563562 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 Cd 6.059584 0.000000 13.757000 0.846181 164.938177 0.46716704E+04 0.18031965E+06 22.919720 21.328687 1.092554 2.040867 0.997949 79.232977 212.026598 0.434558 0.365163 -1.212757 0.094053 -0.000390 0.000467 0.094055 -0.000656 0.000189 0.030151 -0.072578 -0.136939 -0.053708 -0.013467 0.067175 24.699821 29.764127 0.001394 -0.004613 22.460677 -0.544649 21.874659 -0.000001 2 Cd 3.274916 0.000000 0.000000 0.846181 164.938173 0.46716703E+04 0.18031964E+06 22.919719 21.328686 1.092554 2.040867 0.997949 79.232976 212.026594 0.434558 0.365163 -1.212757 -0.094053 0.000390 0.000467 0.094055 -0.000656 -0.000189 -0.030151 -0.072578 -0.136939 -0.053708 -0.013467 0.067175 24.699820 29.764126 0.001394 0.004613 22.460676 0.544649 21.874658 -0.000001 3 Cd 4.667218 5.418409 6.878500 0.856371 167.008012 0.46082871E+04 0.17760601E+06 22.827552 20.874636 1.015231 2.013122 0.998598 79.649738 214.316190 0.448186 0.354593 -1.219362 0.000812 0.087013 0.000306 0.087018 -0.000304 -0.002572 0.000719 0.060435 -0.038949 -0.023774 -0.013070 0.036844 24.741153 27.062316 0.001101 -3.982971 17.210214 0.002342 29.950929 -0.000000 4 Cd -0.000033 5.683068 20.635500 0.856371 167.008021 0.46082874E+04 0.17760603E+06 22.827552 20.874636 1.015231 2.013122 0.998598 79.649740 214.316198 0.448186 0.354593 -1.219362 -0.000812 -0.087013 0.000306 0.087018 -0.000304 0.002572 -0.000719 0.060435 -0.038950 -0.023774 -0.013070 0.036844 24.741154 27.062318 0.001101 3.982972 17.210215 -0.002342 29.950930 -0.000000 5 H 4.002593 6.973948 14.004626 0.111449 1.004246 0.71243723E+01 0.68740368E+02 1.714794 1.602904 -1.312516 2.248979 0.995522 3.755956 10.828780 0.469398 1.352382 -0.691106 -0.023184 -0.009085 0.023979 0.034569 -0.003583 -0.003834 -0.003035 0.006056 0.010813 -0.008175 0.001733 0.006441 1.770036 1.865644 0.160159 -0.460737 1.591764 -0.222301 1.852701 0.000000 6 H 5.895637 5.721701 13.589165 0.128126 0.932814 0.65585990E+01 0.62060243E+02 1.651867 1.553805 -1.046378 2.389906 0.997132 3.555653 10.191753 0.468911 1.380427 -0.686745 0.002949 -0.027842 0.015665 0.032082 -0.005153 -0.004703 -0.007307 -0.003005 -0.020922 -0.013234 0.003543 0.009691 1.697196 1.437113 -0.092140 -0.027439 2.029323 -0.370719 1.625152 0.000001 7 H -2.249663 8.343870 10.824008 0.123655 1.101059 0.83468883E+01 0.82831649E+02 1.753391 1.683603 -1.260240 2.276665 0.996496 3.590069 10.110480 0.484672 1.273463 -0.709678 0.014532 0.011445 -0.026483 0.032304 -0.004610 -0.004143 -0.010191 0.002762 0.019394 -0.013785 0.001148 0.012637 1.767194 1.920258 0.085255 -0.431303 1.633408 -0.122371 1.747918 -0.000000 8 H 5.120851 9.571693 11.195447 0.110828 1.072917 0.77522077E+01 0.75562751E+02 1.726353 1.623164 -1.093231 2.354600 0.997082 3.565118 9.968213 0.493052 1.274474 -0.709152 -0.008162 0.026801 -0.022415 0.035880 -0.001045 -0.004242 -0.009200 -0.002125 0.010159 -0.009831 -0.001485 0.011316 1.768174 1.521865 -0.197642 0.045133 2.241921 -0.424699 1.540736 -0.000000 9 H 0.843797 7.169334 12.309764 0.130771 0.917185 0.64403174E+01 0.60827012E+02 1.648180 1.550755 -1.126898 2.351940 0.996557 3.602196 10.406111 0.463134 1.400266 -0.682469 0.009073 0.013111 0.027910 0.032143 0.002663 -0.002942 0.003258 0.013211 0.019955 -0.011252 0.002760 0.008492 1.695720 1.479325 0.069091 0.141944 1.505306 0.284193 2.102528 0.000001 10 H 2.499737 7.173774 10.719454 0.113160 1.028786 0.73860927E+01 0.72001786E+02 1.754515 1.641571 -1.285143 2.268730 0.994243 3.771960 10.975947 0.459242 1.368157 -0.688239 0.032276 0.012802 0.006881 0.035397 0.003245 0.001848 0.004579 0.013457 0.002833 -0.009577 0.001316 0.008261 1.804075 2.315256 0.276095 0.200630 1.535053 0.173507 1.561916 0.000000 11 H -0.071909 5.779429 8.009325 0.116731 1.060275 0.74345880E+01 0.72289746E+02 1.761140 1.623857 -1.321945 2.252167 0.994261 3.711110 10.638535 0.473605 1.330056 -0.696026 -0.008494 -0.008711 -0.034749 0.036817 0.006255 -0.000412 0.003166 0.005749 0.028177 -0.011973 0.001958 0.010015 1.835248 1.535808 0.061741 0.170898 1.407043 0.254238 2.562893 -0.000001 12 H -1.746519 5.810513 9.618894 0.130736 0.970602 0.70482698E+01 0.68119799E+02 1.714467 1.625541 -1.271540 2.289485 0.993723 3.679046 10.768022 0.450787 1.405867 -0.681463 -0.030810 -0.006654 -0.016027 0.035361 0.001592 0.004637 0.005513 0.015968 0.008229 -0.011493 0.000772 0.010722 1.745741 2.202438 0.279157 0.160203 1.503925 0.128567 1.530859 -0.000001 13 H 3.358538 2.637711 7.128877 0.174513 0.948445 0.67516057E+01 0.64690119E+02 1.703540 1.595898 -1.441947 2.217478 0.993624 3.660934 10.741911 0.451898 1.414602 -0.678986 0.009295 0.005177 0.008629 0.013699 -0.001427 0.000279 -0.004231 0.003788 0.003046 -0.005414 0.001159 0.004254 1.769278 1.743007 0.131449 0.496598 1.348138 0.130054 2.216689 -0.000000 14 H 1.877152 2.651033 6.611614 0.180763 0.883317 0.64223418E+01 0.59712459E+02 1.536963 1.493163 -0.856473 2.500472 0.999659 3.122514 8.521935 0.506037 1.301824 -0.705524 -0.012374 0.008772 0.001334 0.015226 -0.002875 -0.000941 -0.002987 0.003667 -0.008953 -0.005589 0.000630 0.004959 1.541521 1.901342 -0.165123 -0.149644 1.254095 0.038377 1.469126 -0.000001 15 H 2.818077 1.447633 6.262186 0.170138 0.932441 0.69170467E+01 0.64553595E+02 1.505200 1.480810 -0.829352 2.501250 0.999845 3.015294 7.855586 0.552074 1.188801 -0.732490 0.001716 -0.013449 -0.002947 0.013875 0.000074 -0.001460 0.000268 -0.008027 -0.006751 -0.004069 -0.001079 0.005149 1.489052 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-0.563562 35.409861 0.54818961E+03 0.13200270E+05 8.463563 7.200450 0.697277 2.277228 0.996828 27.458864 71.489556 0.717190 0.354666 -1.146104 -0.005838 0.031617 -0.003763 0.032371 0.036944 0.024340 -0.028234 -0.063980 0.100294 -0.076262 0.022189 0.054073 9.318329 7.649058 0.632567 -0.432778 7.275016 -3.877941 13.030911 0.000001 244 O 7.034467 2.160347 13.679961 -0.595279 35.534564 0.57655963E+03 0.14012566E+05 8.365478 7.307667 0.918891 2.343644 0.997024 27.633739 71.491013 0.725585 0.347332 -1.155978 0.018226 -0.014913 0.021513 0.031896 -0.025644 0.031388 0.021450 0.037440 0.094344 -0.060210 0.008285 0.051926 9.023120 9.749853 0.281229 3.563980 7.566581 -0.800866 9.752926 0.000000 245 O 7.687889 0.828170 15.278524 -0.563701 34.832372 0.53515445E+03 0.12833985E+05 8.433187 7.148760 0.599497 2.248086 0.996238 27.401226 71.647294 0.713198 0.358108 -1.141123 -0.006552 0.023346 -0.019459 0.031090 -0.001581 -0.039011 0.000505 -0.058540 -0.014184 -0.056384 0.024482 0.031901 9.427466 7.789343 2.790562 -0.253199 13.276390 -3.173657 7.216663 0.000000 246 O 3.166234 4.900192 15.356114 -0.243053 33.321710 0.39380975E+03 0.87546563E+04 8.361330 6.149786 0.287753 2.218896 0.997265 23.152394 58.447273 0.765048 0.360135 -1.138547 -0.024923 -0.090374 0.098674 0.136107 0.052248 0.091272 -0.017018 0.166961 -0.067312 -0.115104 -0.036042 0.151146 10.308473 15.161408 3.708782 4.872768 7.212026 1.065537 8.551985 0.000000 247 O -1.038955 4.220782 19.039688 -0.570922 30.058374 0.49255174E+03 0.11584675E+05 7.554479 6.809657 0.611359 2.232877 0.998248 27.903081 72.556179 0.737640 0.353045 -1.143725 -0.013631 0.013221 0.006916 0.020210 -0.008970 -0.026828 -0.032108 0.055316 -0.130123 -0.068383 0.011833 0.056550 7.825543 10.583923 -1.287066 0.091473 6.504722 1.020606 6.387983 -0.000001 248 O -2.326190 5.519654 20.308083 -0.563562 35.409863 0.54818963E+03 0.13200271E+05 8.463563 7.200450 0.697277 2.277228 0.996828 27.458865 71.489558 0.717190 0.354666 -1.146104 0.005838 -0.031617 -0.003763 0.032371 0.036944 -0.024340 0.028234 -0.063980 0.100294 -0.076262 0.022189 0.054073 9.318329 7.649058 0.632567 0.432778 7.275016 3.877941 13.030911 0.000001 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000025 The total net atomic charge of the unit cell is -0.000006 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= 23522 The rms potential error without charges in kcal/mol is= 6.95230 The rms potential error with partial charges in kcal/mol is= 0.72608 The RRMSE value at monopole order= 0.10444 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.70754 The RRMSE value at monopole order with cloud penetration is= 0.10177 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.61334 The RRMSE value at dipole order= 0.08822 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.59380 The RRMSE value at dipole order with cloud penetration= 0.08541 ****************************************************** 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.