75 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 8.943600 0.000000 0.000000 }, { -4.370254 8.383031 0.000000 }, { -1.011207 -2.456982 18.818361 }] Cd 4.041807 5.512913 15.445734 0.890000 Cd -0.479668 0.413136 3.372627 0.890000 Cd 0.000000 0.000000 0.000000 1.087922 H 5.232659 -0.766302 18.107027 0.096567 H 5.781747 1.361479 17.290310 0.109649 H 4.886975 1.137515 16.020071 0.104232 H 3.862916 1.337654 18.673460 0.090431 H 2.355184 1.040981 16.277882 0.111364 H 1.715520 1.206483 17.700550 0.111535 H 2.597451 -0.852819 18.378011 0.098463 H 3.665148 -1.139390 15.750968 0.105696 H 3.820701 -2.199172 16.895125 0.109922 H 3.879134 3.070164 13.577447 0.107202 H 3.038068 2.263315 11.622220 0.130556 H 1.224294 4.191079 9.172069 0.120591 H 1.557917 5.877539 10.875131 0.127840 H 2.425300 6.587940 12.843531 0.105506 H -1.670520 6.692351 0.711334 0.096567 H -2.219608 4.564570 1.528051 0.109649 H -1.324836 4.788534 2.798290 0.104232 H -0.300777 4.588395 0.144901 0.090431 H 1.206955 4.885068 2.540479 0.111364 H 1.846619 4.719566 1.117811 0.111535 H 0.964688 6.778868 0.440350 0.098463 H -0.103009 7.065439 3.067393 0.105696 H 4.111692 -0.257810 1.923236 0.109922 H -0.316995 2.855885 5.240914 0.107202 H 0.524071 3.662734 7.196141 0.130557 H 2.337845 1.734970 9.646292 0.120589 H 2.004222 0.048510 7.943230 0.127841 H 1.136839 -0.661891 5.974830 0.105506 C 6.189879 -1.174335 16.326810 0.644662 C 5.074222 -0.570622 17.160463 -0.106045 C 4.970266 0.940158 16.966634 -0.229275 C 3.758981 1.525341 17.717487 -0.115288 C 2.477155 0.845793 17.220682 -0.223766 C 2.530865 -0.662126 17.418275 -0.088331 C 3.767254 -1.248523 16.708823 -0.218771 C 3.666571 3.029415 17.523658 0.660951 C 1.325003 -1.375973 16.863133 0.627598 C 3.397915 3.645136 13.026069 0.095934 C 2.915357 3.159217 11.842395 -0.184498 C 2.248541 3.995939 10.974868 0.166215 C 1.705631 3.567313 9.666992 -0.140207 C 2.043784 5.285642 11.402045 -0.196246 C 2.550718 5.699424 12.598893 0.108638 C -2.627740 7.100384 2.491551 0.644661 C -1.512083 6.496671 1.657898 -0.106045 C -1.408127 4.985891 1.851727 -0.229274 C -0.196842 4.400708 1.100874 -0.115288 C 1.084984 5.080256 1.597679 -0.223766 C 1.031274 6.588175 1.400086 -0.088332 C -0.205115 7.174572 2.109538 -0.218771 C -0.104432 2.896634 1.294703 0.660951 C 2.237136 7.302022 1.955228 0.627598 C 0.164224 2.280913 5.792292 0.095934 C 0.646782 2.766832 6.975966 -0.184498 C 1.313598 1.930110 7.843493 0.166212 C 1.856508 2.358736 9.151369 -0.140173 C 1.518355 0.640407 7.416316 -0.196247 C 1.011421 0.226625 6.219468 0.108638 N 3.210501 4.911554 13.432546 -0.205960 N 0.351638 1.014495 5.385815 -0.205960 O 6.790261 -2.181115 16.859558 -0.629600 O 6.463409 -0.781193 15.203354 -0.582082 O 0.851450 -1.026391 15.752285 -0.556122 O -3.480334 5.988282 17.474918 -0.615492 O 3.750332 3.456343 16.359742 -0.596965 O 3.512201 3.718161 18.559985 -0.578877 O 1.142132 -0.275867 1.958803 -0.629600 O -2.901270 6.707242 3.615007 -0.582082 O 2.710689 6.952440 3.066076 -0.556122 O 7.042473 -0.062233 1.343443 -0.615492 O -0.188193 2.469706 2.458619 -0.596965 O 0.049938 2.207888 0.258376 -0.578877 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 4.041807 5.512913 15.445734 0.890000 156.014566 0.39731059E+04 0.14815778E+06 22.136966 19.551368 0.823070 1.963633 0.998617 78.899401 211.637171 0.455257 0.360791 -1.209129 0.014656 -0.013790 0.070024 0.072859 -0.059885 -0.046485 -0.002030 0.008224 -0.387195 -0.140666 0.011843 0.128824 25.638052 23.046155 3.963157 5.229155 24.237008 7.321422 29.630994 0.000004 2 Cd -0.479668 0.413136 3.372627 0.890000 156.014585 0.39731065E+04 0.14815781E+06 22.136968 19.551370 0.823069 1.963633 0.998617 78.899403 211.637184 0.455257 0.360791 -1.209129 -0.014656 0.013790 -0.070024 0.072859 -0.059885 -0.046485 -0.002030 0.008224 -0.387195 -0.140666 0.011843 0.128824 25.638055 23.046157 3.963157 5.229156 24.237008 7.321423 29.631000 0.000004 3 Cd 0.000000 0.000000 0.000000 1.087922 151.680559 0.37224403E+04 0.13637718E+06 22.772136 20.030413 0.566707 1.928524 0.998483 73.830748 195.406896 0.413627 0.404188 -1.176916 0.000000 -0.000000 0.000000 0.000000 -0.006095 -0.009623 -0.031555 0.000949 -0.061905 -0.042856 0.013211 0.029646 26.531028 25.891699 -0.688160 -0.086791 29.034822 0.255554 24.666564 0.000005 4 H 5.232659 -0.766302 18.107027 0.096567 1.058979 0.85873886E+01 0.86446255E+02 1.760794 1.744379 -1.156312 2.321372 0.993754 3.835295 11.137712 0.457899 1.328776 -0.697133 0.002794 -0.003998 0.037398 0.037715 0.000864 0.002862 0.001661 -0.003271 0.018581 -0.005489 -0.001789 0.007277 1.780058 1.709058 -0.092307 0.210380 1.679836 -0.164534 1.951279 -0.000001 5 H 5.781747 1.361479 17.290310 0.109649 1.102721 0.84380721E+01 0.83592418E+02 1.745368 1.682438 -0.680982 2.543933 0.999145 3.473362 9.632704 0.491492 1.257958 -0.715021 0.023126 0.010117 0.012837 0.028319 0.003870 0.001333 0.004276 0.001875 -0.011436 -0.006406 -0.000802 0.007208 1.797106 2.171042 0.311919 0.344204 1.697165 0.191733 1.523110 -0.000001 6 H 4.886975 1.137515 16.020071 0.104232 1.287124 0.10974653E+02 0.11619675E+03 1.921124 1.904361 -1.372469 2.208734 0.992766 3.914541 11.252215 0.466835 1.239194 -0.717147 -0.006609 0.000830 -0.022571 0.023533 0.004167 0.003373 -0.003476 0.004673 0.015964 -0.008996 0.001887 0.007109 1.926222 1.695047 -0.111363 0.073438 1.842043 -0.171742 2.241577 -0.000001 7 H 3.862916 1.337654 18.673460 0.090431 1.183144 0.99356504E+01 0.10214052E+03 1.798247 1.799451 -0.899235 2.433681 0.997226 3.645401 10.170905 0.487517 1.222123 -0.722964 0.003277 -0.011380 0.031469 0.033624 -0.000021 -0.000015 -0.003038 0.005115 0.014337 -0.005818 0.000168 0.005650 1.802595 1.695097 0.007235 0.134397 1.745074 0.000237 1.967615 -0.000001 8 H 2.355184 1.040981 16.277882 0.111364 1.226994 0.10440252E+02 0.10891414E+03 1.856312 1.856485 -1.152601 2.320739 0.994645 3.706374 10.495241 0.474274 1.237951 -0.718997 0.000631 0.001861 -0.024497 0.024576 -0.004045 -0.000561 -0.002732 0.000827 0.012584 -0.006705 0.001406 0.005299 1.849367 1.665928 0.046286 0.088399 1.762806 -0.158911 2.119366 -0.000000 9 H 1.715520 1.206483 17.700550 0.111535 1.029953 0.77057935E+01 0.74613271E+02 1.663562 1.603626 -0.648465 2.559657 0.999610 3.407126 9.336846 0.505461 1.251468 -0.716059 -0.021460 0.009602 0.015793 0.028322 -0.004683 -0.003740 0.001718 0.001881 -0.010997 -0.005421 -0.002561 0.007982 1.707612 2.031991 -0.243570 -0.396337 1.583388 0.202895 1.507456 -0.000001 10 H 2.597451 -0.852819 18.378011 0.098463 1.042337 0.84487253E+01 0.83550378E+02 1.665034 1.670547 -0.673576 2.546263 0.999439 3.469465 9.548309 0.500025 1.238675 -0.719283 0.004952 -0.004470 0.036023 0.036635 -0.001703 -0.001804 -0.001672 -0.004402 0.017656 -0.006151 -0.000300 0.006451 1.664871 1.561896 0.044720 -0.014934 1.607004 -0.172138 1.825713 -0.000001 11 H 3.665148 -1.139390 15.750968 0.105696 1.314812 0.11460540E+02 0.12223212E+03 1.945598 1.948549 -1.106652 2.340979 0.995276 3.729081 10.635579 0.462250 1.242365 -0.719212 -0.001755 0.010094 -0.022587 0.024802 -0.000932 0.000639 0.000136 -0.005295 0.010935 -0.004680 0.000984 0.003696 1.929624 1.836852 -0.006855 0.055150 1.647209 -0.050144 2.304810 -0.000000 12 H 3.820701 -2.199172 16.895125 0.109922 1.163988 0.92114156E+01 0.92781110E+02 1.777650 1.734841 -0.703855 2.531161 0.999361 3.439946 9.453767 0.496305 1.225249 -0.723587 0.003777 -0.026605 0.012058 0.029453 -0.001182 -0.000946 -0.002149 -0.008756 -0.011938 -0.004949 -0.001951 0.006900 1.807978 1.622291 -0.050263 -0.005947 2.356762 -0.213368 1.444881 -0.000001 13 H 3.879134 3.070164 13.577447 0.107202 1.194432 0.82360952E+01 0.80363467E+02 1.778718 1.616295 -0.879506 2.467756 0.999100 3.286529 8.780529 0.527737 1.189464 -0.731734 0.023744 -0.034533 0.027510 0.050131 -0.009623 0.011472 0.001502 -0.018227 -0.022959 -0.019832 0.002270 0.017563 1.870307 1.650545 -0.337190 0.452729 1.801629 -0.451156 2.158747 -0.000000 14 H 3.038068 2.263315 11.622220 0.130556 1.024695 0.72147728E+01 0.67595145E+02 1.554141 1.476607 -0.810088 2.504890 0.999609 3.052875 7.798110 0.576866 1.133283 -0.746237 0.002097 -0.034364 -0.004677 0.034744 -0.006197 0.009080 -0.000107 -0.022873 0.001458 -0.017561 0.004247 0.013314 1.568731 1.253345 -0.075103 0.073086 1.891992 0.225874 1.560855 0.000001 15 H 1.224294 4.191079 9.172069 0.120591 1.105629 0.82015772E+01 0.79789338E+02 1.672755 1.600647 -0.929978 2.445151 0.998460 3.264515 8.654327 0.537445 1.171453 -0.735943 -0.018003 0.020318 -0.020997 0.034319 -0.005815 0.006334 -0.000362 -0.009745 0.005071 -0.010995 0.002451 0.008544 1.702523 1.493062 -0.179626 0.309485 1.683385 -0.085716 1.931120 0.000001 16 H 1.557917 5.877539 10.875131 0.127840 1.049998 0.73714329E+01 0.69137147E+02 1.553529 1.472646 -0.825387 2.495325 0.999595 3.034670 7.647705 0.591930 1.103256 -0.754497 -0.020451 0.022357 -0.017152 0.034817 -0.008308 0.010728 0.003318 -0.018979 0.006132 -0.019477 0.007791 0.011686 1.569111 1.427576 -0.242277 0.260550 1.617647 -0.216615 1.662109 0.000002 17 H 2.425300 6.587940 12.843531 0.105506 1.272920 0.89799587E+01 0.89367904E+02 1.842121 1.677895 -1.020408 2.398578 0.997856 3.353246 8.992089 0.523495 1.175672 -0.735255 -0.008629 0.048422 0.010212 0.050233 -0.005108 0.010401 -0.003653 -0.024939 -0.026883 -0.018910 -0.000298 0.019208 1.915747 1.431239 -0.149970 -0.034748 2.488768 0.482330 1.827232 0.000001 18 H -1.670520 6.692351 0.711334 0.096567 1.058979 0.85873892E+01 0.86446265E+02 1.760794 1.744379 -1.156312 2.321372 0.993754 3.835295 11.137713 0.457899 1.328776 -0.697133 -0.002794 0.003998 -0.037398 0.037715 0.000864 0.002862 0.001661 -0.003271 0.018581 -0.005489 -0.001789 0.007277 1.780058 1.709059 -0.092307 0.210380 1.679836 -0.164534 1.951279 -0.000001 19 H -2.219608 4.564570 1.528051 0.109649 1.102721 0.84380787E+01 0.83592503E+02 1.745369 1.682439 -0.680982 2.543933 0.999145 3.473363 9.632709 0.491491 1.257959 -0.715021 -0.023126 -0.010117 -0.012837 0.028319 0.003870 0.001333 0.004276 0.001875 -0.011436 -0.006406 -0.000802 0.007208 1.797107 2.171044 0.311919 0.344205 1.697166 0.191733 1.523111 -0.000001 20 H -1.324836 4.788534 2.798290 0.104232 1.287125 0.10974653E+02 0.11619676E+03 1.921124 1.904361 -1.372468 2.208735 0.992766 3.914541 11.252214 0.466835 1.239193 -0.717147 0.006609 -0.000830 0.022571 0.023533 0.004167 0.003373 -0.003476 0.004673 0.015964 -0.008996 0.001887 0.007109 1.926222 1.695046 -0.111363 0.073438 1.842042 -0.171742 2.241577 -0.000001 21 H -0.300777 4.588395 0.144901 0.090431 1.183144 0.99356489E+01 0.10214050E+03 1.798247 1.799451 -0.899235 2.433682 0.997226 3.645401 10.170905 0.487517 1.222123 -0.722964 -0.003277 0.011380 -0.031469 0.033624 -0.000021 -0.000015 -0.003038 0.005115 0.014337 -0.005818 0.000168 0.005650 1.802595 1.695097 0.007235 0.134397 1.745074 0.000237 1.967615 -0.000001 22 H 1.206955 4.885068 2.540479 0.111364 1.226993 0.10440241E+02 0.10891399E+03 1.856310 1.856484 -1.152601 2.320739 0.994645 3.706372 10.495230 0.474275 1.237950 -0.718997 -0.000631 -0.001861 0.024497 0.024576 -0.004045 -0.000561 -0.002732 0.000827 0.012584 -0.006705 0.001406 0.005299 1.849365 1.665927 0.046286 0.088399 1.762804 -0.158911 2.119364 -0.000000 23 H 1.846619 4.719566 1.117811 0.111535 1.029953 0.77057901E+01 0.74613232E+02 1.663562 1.603626 -0.648465 2.559657 0.999610 3.407125 9.336844 0.505461 1.251469 -0.716059 0.021460 -0.009602 -0.015793 0.028322 -0.004683 -0.003740 0.001718 0.001881 -0.010997 -0.005421 -0.002561 0.007982 1.707612 2.031991 -0.243570 -0.396337 1.583388 0.202895 1.507456 -0.000001 24 H 0.964688 6.778868 0.440350 0.098463 1.042337 0.84487286E+01 0.83550415E+02 1.665034 1.670547 -0.673577 2.546263 0.999439 3.469466 9.548311 0.500025 1.238674 -0.719283 -0.004952 0.004470 -0.036023 0.036635 -0.001703 -0.001804 -0.001672 -0.004402 0.017656 -0.006151 -0.000300 0.006451 1.664871 1.561896 0.044720 -0.014934 1.607004 -0.172138 1.825713 -0.000001 25 H -0.103009 7.065439 3.067393 0.105696 1.314813 0.11460553E+02 0.12223229E+03 1.945599 1.948551 -1.106653 2.340979 0.995276 3.729083 10.635587 0.462250 1.242365 -0.719212 0.001755 -0.010094 0.022587 0.024802 -0.000932 0.000639 0.000136 -0.005295 0.010934 -0.004680 0.000984 0.003696 1.929625 1.836853 -0.006855 0.055150 1.647210 -0.050144 2.304811 -0.000000 26 H 4.111692 -0.257810 1.923236 0.109922 1.163988 0.92114156E+01 0.92781110E+02 1.777650 1.734841 -0.703855 2.531161 0.999361 3.439946 9.453767 0.496305 1.225249 -0.723587 -0.003777 0.026605 -0.012058 0.029453 -0.001182 -0.000946 -0.002149 -0.008756 -0.011938 -0.004949 -0.001951 0.006900 1.807978 1.622291 -0.050263 -0.005947 2.356762 -0.213368 1.444881 -0.000001 27 H -0.316995 2.855885 5.240914 0.107202 1.194433 0.82361042E+01 0.80363572E+02 1.778719 1.616295 -0.879507 2.467756 0.999100 3.286531 8.780534 0.527737 1.189463 -0.731735 -0.023744 0.034533 -0.027510 0.050131 -0.009623 0.011472 0.001502 -0.018227 -0.022959 -0.019832 0.002270 0.017563 1.870307 1.650545 -0.337190 0.452729 1.801630 -0.451157 2.158748 -0.000000 28 H 0.524071 3.662734 7.196141 0.130557 1.024692 0.72147420E+01 0.67594772E+02 1.554136 1.476602 -0.810086 2.504891 0.999609 3.052871 7.798090 0.576868 1.133281 -0.746237 -0.002097 0.034364 0.004677 0.034744 -0.006197 0.009080 -0.000107 -0.022873 0.001458 -0.017561 0.004247 0.013314 1.568726 1.253342 -0.075103 0.073086 1.891986 0.225873 1.560850 0.000001 29 H 2.337845 1.734970 9.646292 0.120589 1.105651 0.82017764E+01 0.79791741E+02 1.672776 1.600664 -0.929992 2.445142 0.998460 3.264542 8.654417 0.537443 1.171450 -0.735943 0.018003 -0.020318 0.020997 0.034319 -0.005815 0.006335 -0.000361 -0.009745 0.005071 -0.010995 0.002452 0.008544 1.702544 1.493080 -0.179632 0.309493 1.683406 -0.085721 1.931145 0.000001 30 H 2.004222 0.048510 7.943230 0.127841 1.050000 0.73714496E+01 0.69137350E+02 1.553531 1.472648 -0.825389 2.495324 0.999595 3.034673 7.647718 0.591929 1.103256 -0.754497 0.020451 -0.022357 0.017152 0.034817 -0.008308 0.010728 0.003318 -0.018979 0.006132 -0.019477 0.007791 0.011686 1.569113 1.427578 -0.242277 0.260550 1.617649 -0.216616 1.662112 0.000002 31 H 1.136839 -0.661891 5.974830 0.105506 1.272918 0.89799445E+01 0.89367726E+02 1.842120 1.677893 -1.020408 2.398578 0.997856 3.353244 8.992081 0.523495 1.175672 -0.735255 0.008629 -0.048422 -0.010212 0.050233 -0.005108 0.010401 -0.003653 -0.024939 -0.026883 -0.018910 -0.000298 0.019208 1.915744 1.431238 -0.149970 -0.034748 2.488765 0.482329 1.827230 0.000001 32 C 6.189879 -1.174335 16.326810 0.644662 21.397580 0.24448707E+03 0.50542844E+04 7.286760 5.659346 -0.246231 1.991421 0.999047 21.959227 62.233233 0.603107 0.491256 -1.005614 0.046425 -0.035602 -0.013568 0.060057 0.073535 0.051452 0.034908 -0.010295 -0.165060 -0.080747 -0.041358 0.122106 8.608810 10.291693 -4.166931 -1.745910 7.930313 -0.296612 7.604423 0.000002 33 C 5.074222 -0.570622 17.160463 -0.106045 31.056024 0.45853113E+03 0.10955643E+05 8.822305 7.216431 -0.421998 1.882535 0.996476 28.483925 83.321402 0.601907 0.425900 -1.055224 -0.083622 0.047979 -0.014346 0.097470 0.011523 0.015929 -0.005548 -0.016088 -0.070266 -0.032699 0.006784 0.025915 10.799742 13.921386 -2.820741 -0.626428 12.052450 0.932969 6.425391 -0.000001 34 C 4.970266 0.940158 16.966634 -0.229275 27.854252 0.44481011E+03 0.10620826E+05 8.214935 7.114698 -0.345601 1.868345 0.998337 30.921349 92.494251 0.601109 0.426746 -1.047408 -0.059829 -0.054847 0.048854 0.094733 0.005425 -0.007226 0.008935 0.008234 -0.084486 -0.031524 0.010477 0.021047 9.495390 9.796968 -2.298618 -0.351445 12.667901 0.831855 6.021302 -0.000001 35 C 3.758981 1.525341 17.717487 -0.115288 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28.158235 0.45012462E+03 0.10349124E+05 7.181248 6.466177 0.787494 2.290895 0.998262 27.603387 70.923170 0.764789 0.348332 -1.147789 0.011460 0.005228 0.038940 0.040926 0.082064 0.000376 0.018124 -0.005240 0.097246 -0.099477 0.028852 0.070625 7.481859 6.305359 -0.654503 -1.915628 5.871968 -0.445377 10.268251 -0.000000 66 O 0.851450 -1.026391 15.752285 -0.556122 28.462791 0.47486642E+03 0.11075762E+05 7.298429 6.686067 0.556755 2.221558 0.997794 27.598729 71.648603 0.743880 0.353022 -1.142849 -0.017672 0.017018 0.042604 0.049163 -0.038190 0.031090 0.019349 0.030167 0.037071 -0.062650 0.017265 0.045386 7.661120 8.521845 1.159351 2.656308 6.151088 -0.297808 8.310427 0.000001 67 O -3.480334 5.988282 17.474918 -0.615492 38.000883 0.59063803E+03 0.14531128E+05 8.960399 7.491411 0.376789 2.154213 0.996496 28.635562 76.057275 0.698701 0.356317 -1.141541 0.024567 0.007092 -0.005815 0.026223 -0.002432 -0.045562 -0.019275 -0.057434 -0.094653 -0.071117 0.020350 0.050768 10.486853 11.489226 4.881114 -1.800674 12.112419 -2.950120 7.858913 -0.000001 68 O 3.750332 3.456343 16.359742 -0.596965 35.008741 0.54564375E+03 0.13136605E+05 8.379624 7.169668 0.420131 2.179825 0.996573 27.828513 72.678673 0.720132 0.353281 -1.146098 -0.012129 0.010878 0.043465 0.046418 0.011622 0.000941 -0.059826 0.058698 0.019284 -0.076955 0.025595 0.051360 9.215633 5.229946 -0.043072 -0.016989 11.460968 -4.001505 10.955985 -0.000002 69 O 3.512201 3.718161 18.559985 -0.578877 34.908305 0.52443721E+03 0.12461130E+05 8.303960 6.964635 0.806321 2.323372 0.996170 26.987207 69.283026 0.743203 0.346844 -1.155112 0.001245 -0.001990 -0.020541 0.020674 0.000824 0.004339 0.064846 0.086878 -0.001057 -0.090137 0.040822 0.049315 9.481421 6.202110 -0.614218 -0.479887 13.192639 4.560812 9.049514 0.000000 70 O 1.142132 -0.275867 1.958803 -0.629600 40.778683 0.64029626E+03 0.16108221E+05 9.452947 7.839499 0.048861 2.044795 0.995912 29.241990 79.086785 0.676414 0.359937 -1.136240 0.022480 -0.016536 0.025359 0.037708 -0.010128 0.027970 -0.006511 -0.026737 -0.108283 -0.050338 0.011652 0.038686 11.111495 12.707847 -6.162613 1.744862 12.336862 -1.959036 8.289778 -0.000000 71 O -2.901270 6.707242 3.615007 -0.582082 28.158223 0.45012437E+03 0.10349117E+05 7.181245 6.466175 0.787494 2.290895 0.998262 27.603384 70.923154 0.764789 0.348332 -1.147789 -0.011460 -0.005228 -0.038940 0.040927 0.082064 0.000376 0.018124 -0.005240 0.097245 -0.099477 0.028852 0.070625 7.481856 6.305357 -0.654502 -1.915627 5.871966 -0.445377 10.268247 -0.000001 72 O 2.710689 6.952440 3.066076 -0.556122 28.462770 0.47486599E+03 0.11075749E+05 7.298425 6.686064 0.556756 2.221558 0.997794 27.598721 71.648569 0.743880 0.353022 -1.142849 0.017672 -0.017018 -0.042604 0.049163 -0.038190 0.031090 0.019348 0.030167 0.037071 -0.062650 0.017265 0.045386 7.661115 8.521839 1.159350 2.656306 6.151084 -0.297808 8.310423 0.000001 73 O 7.042473 -0.062233 1.343443 -0.615492 38.000886 0.59063809E+03 0.14531130E+05 8.960400 7.491411 0.376788 2.154213 0.996496 28.635563 76.057280 0.698701 0.356317 -1.141541 -0.024567 -0.007092 0.005815 0.026223 -0.002432 -0.045562 -0.019275 -0.057434 -0.094653 -0.071117 0.020350 0.050768 10.486853 11.489227 4.881115 -1.800674 12.112420 -2.950120 7.858913 -0.000001 74 O -0.188193 2.469706 2.458619 -0.596965 35.008737 0.54564365E+03 0.13136602E+05 8.379623 7.169667 0.420131 2.179825 0.996573 27.828511 72.678665 0.720132 0.353281 -1.146098 0.012129 -0.010878 -0.043465 0.046418 0.011622 0.000941 -0.059826 0.058698 0.019284 -0.076955 0.025595 0.051360 9.215632 5.229946 -0.043072 -0.016989 11.460966 -4.001504 10.955984 -0.000002 75 O 0.049938 2.207888 0.258376 -0.578877 34.908306 0.52443722E+03 0.12461130E+05 8.303960 6.964636 0.806321 2.323372 0.996170 26.987207 69.283027 0.743203 0.346844 -1.155112 -0.001245 0.001990 0.020541 0.020674 0.000824 0.004339 0.064846 0.086877 -0.001057 -0.090137 0.040822 0.049315 9.481422 6.202110 -0.614218 -0.479887 13.192639 4.560812 9.049515 0.000000 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000022 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= 100363 The rms potential error without charges in kcal/mol is= 12.10838 The rms potential error with partial charges in kcal/mol is= 1.24473 The RRMSE value at monopole order= 0.10280 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.24574 The RRMSE value at monopole order with cloud penetration is= 0.10288 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.56050 The RRMSE value at dipole order= 0.04629 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.55459 The RRMSE value at dipole order with cloud penetration= 0.04580 ****************************************************** 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.