224 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 11.413700 0.000000 0.000000 }, { 0.000000 16.592000 0.000000 }, { -2.400897 0.000000 25.930086 }] Cd 7.804777 0.976771 24.913108 1.026969 Cd 7.182026 4.415463 24.972488 1.057323 Cd 0.007577 9.272771 13.982021 1.026969 Cd 0.630328 12.711463 13.922641 1.057323 Cd 1.208026 15.615229 1.016978 1.026969 Cd 1.830777 12.176537 0.957598 1.057323 Cd 9.005226 7.319229 11.948065 1.026969 Cd 8.382475 3.880537 12.007445 1.057323 H 0.988652 1.465074 20.189165 0.112668 H -0.406081 1.295835 22.037980 0.118047 H -1.446564 5.170067 21.589390 0.117270 H -0.050450 5.324373 19.737981 0.114014 H 2.137879 2.075659 16.110362 0.107929 H 3.373832 1.996018 14.139676 0.125073 H 6.320206 4.103202 15.934038 0.115857 H 5.110505 4.094906 17.904724 0.106418 H 3.160119 4.481499 20.712953 0.116246 H 4.544319 3.993694 22.528059 0.117117 H 5.439985 0.431392 20.842603 0.116601 H 4.090026 0.972291 19.027497 0.115073 H -0.873562 2.870416 17.323890 0.118920 H 9.440201 3.879210 15.545087 0.115969 H 0.947429 6.658370 15.309123 0.105356 H 2.085570 5.624688 17.069776 0.120969 H 6.823702 9.761074 18.705964 0.112668 H 8.218435 9.591835 16.857149 0.118047 H 9.258918 13.466067 17.305739 0.117269 H 7.862804 13.620373 19.157148 0.114014 H 5.674475 10.371659 22.784767 0.107929 H 4.438523 10.292018 24.755453 0.125073 H 1.492149 12.399202 22.961091 0.115857 H 2.701850 12.390906 20.990405 0.106419 H 4.652236 12.777499 18.182176 0.116246 H 3.268035 12.289694 16.367070 0.117117 H 2.372369 8.727392 18.052526 0.116600 H 3.722329 9.268291 19.867632 0.115073 H 8.685917 11.166416 21.571239 0.118920 H -1.627847 12.175210 23.350042 0.115969 H 6.864925 14.954370 23.586006 0.105356 H 5.726785 13.920688 21.825353 0.120969 H 8.024151 15.126926 5.740921 0.112668 H 9.418884 15.296165 3.892106 0.118047 H 10.459367 11.421933 4.340696 0.117269 H 9.063253 11.267627 6.192105 0.114014 H 6.874924 14.516341 9.819724 0.107929 H 5.638971 14.595982 11.790410 0.125073 H 2.692597 12.488798 9.996048 0.115857 H 3.902298 12.497094 8.025362 0.106418 H 5.852684 12.110501 5.217133 0.116246 H 4.468484 12.598306 3.402027 0.117117 H 3.572818 16.160608 5.087483 0.116601 H 4.922777 15.619709 6.902589 0.115073 H 9.886365 13.721584 8.606196 0.118920 H -0.427398 12.712790 10.384999 0.115969 H 8.065374 9.933630 10.620963 0.105356 H 6.927233 10.967312 8.860310 0.120969 H 2.189101 6.830926 7.224122 0.112668 H 0.794368 7.000165 9.072937 0.118047 H -0.246115 3.125933 8.624347 0.117270 H 1.149999 2.971627 6.772938 0.114014 H 3.338328 6.220341 3.145319 0.107929 H 4.574280 6.299982 1.174633 0.125073 H 7.520654 4.192798 2.968995 0.115857 H 6.310953 4.201094 4.939681 0.106419 H 4.360567 3.814501 7.747910 0.116246 H 5.744768 4.302306 9.563016 0.117117 H 6.640434 7.864608 7.877560 0.116600 H 5.290474 7.323709 6.062454 0.115073 H 0.326886 5.425584 4.358847 0.118920 H 10.640650 4.416790 2.580044 0.115969 H 2.147878 1.637630 2.344080 0.105356 H 3.286018 2.671312 4.104733 0.120969 C 2.712410 3.147502 18.472593 -0.033864 C 1.422185 3.519163 18.527046 -0.057402 C 0.587037 3.409656 19.756133 0.098929 C 0.485630 2.221669 20.469210 -0.149298 C -0.332528 2.122117 21.576425 -0.089996 C -1.047892 3.222166 22.017236 -0.031853 C -0.947206 4.411813 21.311938 -0.095952 C -0.124243 4.498091 20.202130 -0.146750 C 3.486582 3.119296 17.199426 0.079901 C 2.994745 2.487141 16.076653 -0.147048 C 3.727835 2.440683 14.902020 -0.087637 C 4.977270 3.041314 14.832009 -0.007108 C 5.472711 3.675128 15.965154 -0.112506 C 4.741723 3.686742 17.129415 -0.151293 C 3.504253 2.777501 19.683528 0.100345 C 3.636672 3.660195 20.731104 -0.143165 C 4.458301 3.368176 21.817574 -0.087451 C 5.144028 2.183507 21.869435 -0.033423 C 4.990403 1.267629 20.816673 -0.098444 C 4.178987 1.591173 19.743167 -0.144336 C 0.720754 4.139704 17.362786 0.107115 C -0.496161 3.636966 16.909009 -0.146262 C -1.154752 4.242574 15.861434 -0.092079 C -0.633852 5.377467 15.265042 -0.053515 C 0.579639 5.885182 15.718818 -0.082102 C 1.257633 5.271278 16.766394 -0.136744 C 10.060339 6.064376 14.160420 0.627646 C 6.043755 1.846690 22.999986 0.594515 C -1.963181 3.097726 23.199648 0.618641 C 5.803405 2.979923 13.576993 0.588139 C 5.099945 11.443502 20.422536 -0.033864 C 6.390169 11.815163 20.368083 -0.057401 C 7.225318 11.705656 19.138996 0.098929 C 7.326725 10.517669 18.425919 -0.149298 C 8.144882 10.418117 17.318704 -0.089996 C 8.860247 11.518166 16.877893 -0.031853 C 8.759560 12.707813 17.583191 -0.095952 C 7.936597 12.794091 18.692999 -0.146750 C 4.325773 11.415296 21.695703 0.079901 C 4.817609 10.783141 22.818476 -0.147048 C 4.084519 10.736683 23.993109 -0.087637 C 2.835085 11.337314 24.063120 -0.007108 C 2.339643 11.971128 22.929975 -0.112506 C 3.070632 11.982742 21.765714 -0.151293 C 4.308102 11.073501 19.211601 0.100345 C 4.175682 11.956195 18.164025 -0.143165 C 3.354053 11.664176 17.077555 -0.087451 C 2.668326 10.479507 17.025694 -0.033423 C 2.821951 9.563629 18.078456 -0.098444 C 3.633367 9.887173 19.151962 -0.144336 C 7.091600 12.435704 21.532343 0.107115 C 8.308516 11.932966 21.986120 -0.146261 C 8.967106 12.538574 23.033695 -0.092079 C 8.446207 13.673467 23.630087 -0.053515 C 7.232716 14.181182 23.176311 -0.082102 C 6.554722 13.567278 22.128735 -0.136744 C -2.247985 14.360376 24.734709 0.627646 C 1.768600 10.142690 15.895143 0.594515 C 9.775535 11.393726 15.695481 0.618641 C 2.008949 11.275923 25.318136 0.588139 C 6.300393 13.444498 7.457493 -0.033864 C 7.590618 13.072837 7.403040 -0.057401 C 8.425766 13.182344 6.173953 0.098929 C 8.527173 14.370331 5.460876 -0.149298 C 9.345331 14.469883 4.353661 -0.089996 C 10.060695 13.369834 3.912850 -0.031853 C 9.960009 12.180187 4.618148 -0.095952 C 9.137046 12.093909 5.727956 -0.146750 C 5.526221 13.472704 8.730660 0.079901 C 6.018058 14.104859 9.853433 -0.147048 C 5.284968 14.151317 11.028066 -0.087637 C 4.035533 13.550686 11.098077 -0.007108 C 3.540092 12.916872 9.964932 -0.112506 C 4.271080 12.905258 8.800671 -0.151293 C 5.508550 13.814499 6.246558 0.100345 C 5.376131 12.931805 5.198982 -0.143165 C 4.554502 13.223824 4.112512 -0.087451 C 3.868775 14.408493 4.060651 -0.033423 C 4.022400 15.324371 5.113413 -0.098444 C 4.833816 15.000827 6.186919 -0.144336 C 8.292049 12.452296 8.567300 0.107115 C 9.508964 12.955034 9.021077 -0.146262 C 10.167555 12.349426 10.068652 -0.092079 C 9.646655 11.214533 10.665044 -0.053515 C 8.433164 10.706818 10.211268 -0.082102 C 7.755170 11.320722 9.163692 -0.136744 C -1.047536 10.527624 11.769666 0.627646 C 2.969048 14.745310 2.930100 0.594515 C 10.975984 13.494274 2.730438 0.618641 C 3.209398 13.612077 12.353093 0.588139 C 3.912858 5.148498 5.507550 -0.033864 C 2.622634 4.776837 5.562003 -0.057401 C 1.787485 4.886344 6.791090 0.098929 C 1.686078 6.074331 7.504167 -0.149298 C 0.867921 6.173883 8.611382 -0.089996 C 0.152556 5.073834 9.052193 -0.031853 C 0.253243 3.884187 8.346895 -0.095952 C 1.076206 3.797909 7.237087 -0.146750 C 4.687030 5.176704 4.234383 0.079901 C 4.195194 5.808859 3.111610 -0.147048 C 4.928284 5.855317 1.936977 -0.087637 C 6.177718 5.254686 1.866966 -0.007108 C 6.673160 4.620872 3.000111 -0.112506 C 5.942171 4.609258 4.164372 -0.151293 C 4.704701 5.518499 6.718485 0.100345 C 4.837121 4.635805 7.766061 -0.143165 C 5.658750 4.927824 8.852531 -0.087451 C 6.344477 6.112493 8.904392 -0.033423 C 6.190852 7.028371 7.851630 -0.098443 C 5.379436 6.704827 6.778124 -0.144336 C 1.921203 4.156296 4.397743 0.107115 C 0.704287 4.659034 3.943966 -0.146261 C 0.045697 4.053426 2.896391 -0.092080 C 0.566596 2.918533 2.299999 -0.053515 C 1.780087 2.410818 2.753775 -0.082102 C 2.458081 3.024722 3.801351 -0.136744 C 11.260788 2.231624 1.195377 0.627646 C 7.244203 6.449310 10.034943 0.594515 C -0.762732 5.198274 10.234605 0.618641 C 7.003854 5.316077 0.611950 0.588139 O 6.086194 2.619877 23.996220 -0.612955 O 6.732332 0.798075 22.922455 -0.533863 O -1.959360 2.022565 23.824044 -0.565633 O 8.732846 4.123112 23.455837 -0.589620 O 6.855135 3.636966 13.571288 -0.572288 O 5.381027 2.276422 12.640917 -0.587930 O -1.058441 7.242408 13.872077 -0.569068 O 9.153047 5.467064 13.543025 -0.583466 O 1.726160 10.915877 14.898909 -0.612955 O 1.080023 9.094075 15.972674 -0.533863 O 9.771715 10.318565 15.071085 -0.565633 O -0.920491 12.419112 15.439292 -0.589620 O 0.957219 11.932966 25.323841 -0.572288 O 4.832225 10.572422 0.324126 -0.587930 O 8.870795 15.538408 25.023052 -0.569068 O -1.340693 13.763064 25.352104 -0.583466 O 2.926609 13.972123 1.933866 -0.612955 O 2.280471 15.793925 3.007631 -0.533863 O 10.972163 14.569435 2.106042 -0.565633 O 0.279957 12.468888 2.474249 -0.589620 O 2.157668 12.955034 12.358798 -0.572288 O 3.631776 14.315578 13.289169 -0.587930 O 10.071244 9.349592 12.058009 -0.569068 O -0.140244 11.124936 12.387061 -0.583466 O 7.286643 5.676123 11.031177 -0.612955 O 7.932780 7.497925 9.957412 -0.533863 O -0.758912 6.273435 10.859001 -0.565633 O 9.933294 4.172888 10.490794 -0.589620 O 8.055584 4.659034 0.606245 -0.572289 O 4.180578 6.019578 25.605960 -0.587930 O 0.142008 1.053592 0.907034 -0.569068 O 10.353496 2.828936 0.577982 -0.583466 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 7.804777 0.976771 24.913108 1.026969 144.439529 0.33272548E+04 0.11871068E+06 21.030206 17.878035 0.850723 1.997239 0.999252 74.649943 195.966766 0.476560 0.360234 -1.209400 0.045684 -0.059952 0.006499 0.075654 0.015062 -0.086235 -0.025923 0.121837 0.032456 -0.076421 -0.049847 0.126268 25.392371 21.199236 -2.077392 8.778173 25.811463 -2.771815 29.166416 -0.000011 2 Cd 7.182026 4.415463 24.972488 1.057323 155.907045 0.34404922E+04 0.12426278E+06 22.370489 18.498445 0.469835 1.887341 0.999283 75.510274 201.983250 0.454679 0.372976 -1.194298 -0.004930 -0.062960 0.001758 0.063177 0.128886 0.021482 -0.078755 -0.011044 0.166116 -0.178244 0.046965 0.131279 26.933504 29.822909 -6.691671 -8.629532 21.699415 5.566023 29.278188 0.000006 3 Cd 0.007577 9.272771 13.982021 1.026969 144.439531 0.33272545E+04 0.11871066E+06 21.030205 17.878034 0.850723 1.997239 0.999252 74.649943 195.966765 0.476560 0.360234 -1.209400 -0.045684 -0.059952 -0.006499 0.075654 -0.015062 -0.086235 0.025923 0.121837 0.032456 -0.076421 -0.049847 0.126268 25.392372 21.199235 2.077391 8.778170 25.811464 2.771821 29.166418 -0.000011 4 Cd 0.630328 12.711463 13.922641 1.057323 155.906966 0.34404901E+04 0.12426269E+06 22.370480 18.498438 0.469835 1.887341 0.999283 75.510269 201.983210 0.454679 0.372976 -1.194298 0.004930 -0.062960 -0.001758 0.063177 -0.128886 0.021482 0.078754 -0.011045 0.166115 -0.178244 0.046965 0.131279 26.933492 29.822892 6.691664 -8.629526 21.699405 -5.566018 29.278178 0.000006 5 Cd 1.208026 15.615229 1.016978 1.026969 144.439514 0.33272544E+04 0.11871066E+06 21.030204 17.878033 0.850723 1.997239 0.999252 74.649940 195.966753 0.476560 0.360234 -1.209400 -0.045684 0.059952 -0.006499 0.075654 0.015062 -0.086235 -0.025923 0.121837 0.032456 -0.076421 -0.049847 0.126268 25.392369 21.199234 -2.077392 8.778172 25.811461 -2.771815 29.166413 -0.000011 6 Cd 1.830777 12.176537 0.957598 1.057323 155.907062 0.34404927E+04 0.12426281E+06 22.370491 18.498447 0.469835 1.887341 0.999283 75.510279 201.983268 0.454678 0.372976 -1.194298 0.004930 0.062960 -0.001758 0.063177 0.128886 0.021482 -0.078754 -0.011044 0.166115 -0.178244 0.046965 0.131279 26.933506 29.822910 -6.691672 -8.629531 21.699417 5.566023 29.278190 0.000006 7 Cd 9.005226 7.319229 11.948065 1.026969 144.439531 0.33272545E+04 0.11871066E+06 21.030206 17.878034 0.850723 1.997239 0.999252 74.649941 195.966761 0.476560 0.360234 -1.209400 0.045684 0.059952 0.006499 0.075654 -0.015062 -0.086235 0.025923 0.121837 0.032456 -0.076421 -0.049847 0.126268 25.392372 21.199234 2.077391 8.778170 25.811465 2.771821 29.166418 -0.000011 8 Cd 8.382475 3.880537 12.007445 1.057323 155.907022 0.34404916E+04 0.12426276E+06 22.370486 18.498443 0.469835 1.887341 0.999283 75.510277 201.983250 0.454679 0.372976 -1.194298 -0.004930 0.062960 0.001758 0.063177 -0.128886 0.021482 0.078755 -0.011045 0.166115 -0.178244 0.046965 0.131279 26.933499 29.822900 6.691666 -8.629528 21.699412 -5.566020 29.278187 0.000006 9 H 0.988652 1.465074 20.189165 0.112668 1.263229 0.96578783E+01 0.97862982E+02 1.826700 1.738780 -1.075707 2.362166 0.997038 3.437066 9.295257 0.514909 1.173921 -0.735652 0.020408 -0.032581 -0.006669 0.039019 -0.007960 -0.009293 -0.003559 -0.024906 -0.004469 -0.019501 0.003930 0.015572 1.855826 1.915830 -0.383425 -0.264313 2.039290 0.136859 1.612358 -0.000001 10 H -0.406081 1.295835 22.037980 0.118047 1.159801 0.84287631E+01 0.82322747E+02 1.705788 1.608140 -1.019631 2.394848 0.998064 3.267112 8.596534 0.545048 1.150576 -0.741403 -0.001542 -0.036970 0.017804 0.041063 -0.006373 -0.005563 -0.005607 -0.024370 -0.023728 -0.015881 -0.002511 0.018392 1.750563 1.470915 0.113306 -0.196337 2.054386 -0.446385 1.726389 -0.000003 11 H -1.446564 5.170067 21.589390 0.117270 1.207977 0.88918801E+01 0.87760352E+02 1.733595 1.637595 -1.005075 2.399894 0.997972 3.285002 8.607121 0.548720 1.130970 -0.746757 -0.021206 0.033724 0.009855 0.041038 -0.009253 -0.006309 -0.003601 -0.023754 -0.018814 -0.016788 -0.001485 0.018272 1.761212 1.722040 -0.371151 -0.275372 1.969613 0.172172 1.591982 0.000001 12 H -0.050450 5.324373 19.737981 0.114014 1.196378 0.88506893E+01 0.87560559E+02 1.745772 1.651585 -0.987234 2.403907 0.998237 3.331242 8.839793 0.535697 1.155728 -0.740112 0.001584 0.034578 -0.015277 0.037836 -0.006776 -0.010260 -0.005210 -0.019725 -0.020398 -0.019111 0.003526 0.015585 1.792698 1.453654 0.049485 -0.147193 2.114040 -0.440734 1.810399 -0.000000 13 H 2.137879 2.075659 16.110362 0.107929 1.305855 0.10068216E+02 0.10342572E+03 1.893047 1.794985 -1.098052 2.347623 0.996977 3.521363 9.691650 0.496855 1.200053 -0.729223 -0.033339 -0.018030 -0.003610 0.038074 0.014605 0.001016 0.006515 0.012393 0.014206 -0.019248 0.003781 0.015467 1.934862 2.447080 0.312090 -0.142245 1.701468 0.040658 1.656037 0.000002 14 H 3.373832 1.996018 14.139676 0.125073 1.272360 0.94745412E+01 0.95663770E+02 1.854898 1.738251 -1.013760 2.402948 0.998088 3.341345 9.056569 0.507246 1.195908 -0.731348 -0.014984 -0.022000 -0.033543 0.042821 0.011350 0.005184 0.008010 0.011396 0.005833 -0.014868 -0.002019 0.016887 1.899951 1.673561 0.189727 0.177342 1.731481 0.438984 2.294809 0.000002 15 H 6.320206 4.103202 15.934038 0.115857 1.178626 0.84196200E+01 0.82594982E+02 1.750658 1.625538 -1.010908 2.395167 0.998001 3.368304 9.018438 0.530532 1.176882 -0.733799 0.034521 0.019285 -0.001124 0.039559 0.013774 0.002394 0.006673 0.011858 0.003667 -0.016681 0.000122 0.016559 1.820552 2.380628 0.431423 -0.188727 1.534918 -0.033446 1.546110 -0.000001 16 H 5.110505 4.094906 17.904724 0.106418 1.270713 0.97548293E+01 0.99116279E+02 1.834206 1.748281 -1.026800 2.378458 0.997744 3.466309 9.394533 0.513035 1.174990 -0.735308 0.019248 0.015500 0.028193 0.037491 0.011824 0.001900 0.008207 0.020887 0.008570 -0.019303 0.002833 0.016470 1.851519 1.700705 0.176951 0.194939 1.583881 0.257621 2.269970 -0.000001 17 H 3.160119 4.481499 20.712953 0.116246 1.177234 0.88127486E+01 0.87374855E+02 1.750592 1.667066 -1.025896 2.388972 0.997813 3.345868 8.983024 0.522403 1.182567 -0.733491 -0.019465 0.033561 0.004791 0.039092 -0.010908 0.005418 0.007061 -0.021753 0.005612 -0.019237 0.003170 0.016067 1.789831 1.790790 -0.433783 0.129729 2.051389 -0.052166 1.527312 0.000000 18 H 4.544319 3.993694 22.528059 0.117117 1.220033 0.90729355E+01 0.91512027E+02 1.857575 1.739138 -1.077494 2.368017 0.996731 3.540274 9.901740 0.485763 1.250119 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1.753967 1.665293 -0.899783 2.450758 0.998782 3.277058 8.697318 0.530687 1.164275 -0.738945 -0.018251 -0.031478 0.015578 0.039581 0.011114 0.006435 -0.010077 0.002886 -0.021795 -0.019287 0.004242 0.015045 1.789483 1.648013 0.284728 -0.081389 1.992458 -0.405352 1.727977 0.000002 22 H 9.440201 3.879210 15.545087 0.115969 1.187775 0.84640600E+01 0.83622939E+02 1.799349 1.658723 -1.026717 2.391581 0.997237 3.456207 9.463991 0.508580 1.218990 -0.723180 -0.036782 -0.016979 -0.010584 0.041871 0.010445 0.005704 -0.008018 0.000986 -0.024780 -0.017115 0.002420 0.014694 1.881144 2.402354 0.327722 0.429138 1.572347 0.027378 1.668732 0.000001 23 H 0.947429 6.658370 15.309123 0.105356 1.316341 0.96763390E+01 0.98883997E+02 1.919607 1.767519 -1.274940 2.260120 0.994908 3.679933 10.258647 0.495043 1.210733 -0.724184 0.019611 0.030722 -0.012255 0.038453 0.008780 0.000471 -0.006766 0.013912 -0.006956 -0.013625 0.000791 0.012834 2.010633 1.690181 0.291175 -0.014941 2.539015 -0.469245 1.802703 -0.000003 24 H 2.085570 5.624688 17.069776 0.120969 1.130852 0.84980279E+01 0.84256554E+02 1.762910 1.682275 -1.024520 2.394067 0.997847 3.434221 9.499011 0.494668 1.248840 -0.716994 0.033471 0.016694 0.007896 0.038228 0.012716 0.006662 -0.006156 0.005252 -0.004290 -0.017351 0.003518 0.013833 1.800524 2.158957 0.196022 0.303472 1.677857 0.002718 1.564758 -0.000001 25 H 6.823702 9.761074 18.705964 0.112668 1.263229 0.96578773E+01 0.97862969E+02 1.826700 1.738780 -1.075706 2.362167 0.997038 3.437065 9.295254 0.514909 1.173921 -0.735652 -0.020408 -0.032581 0.006669 0.039019 0.007960 -0.009293 0.003559 -0.024906 -0.004469 -0.019501 0.003930 0.015572 1.855826 1.915831 0.383425 -0.264314 2.039289 -0.136859 1.612358 -0.000001 26 H 8.218435 9.591835 16.857149 0.118047 1.159801 0.84287659E+01 0.82322788E+02 1.705789 1.608141 -1.019631 2.394848 0.998064 3.267112 8.596537 0.545048 1.150577 -0.741403 0.001542 -0.036970 -0.017804 0.041063 0.006373 -0.005563 0.005607 -0.024370 -0.023728 -0.015881 -0.002511 0.018392 1.750564 1.470916 -0.113306 -0.196337 2.054387 0.446386 1.726390 -0.000003 27 H 9.258918 13.466067 17.305739 0.117269 1.207978 0.88918879E+01 0.87760449E+02 1.733596 1.637597 -1.005076 2.399894 0.997972 3.285003 8.607125 0.548719 1.130970 -0.746757 0.021206 0.033724 -0.009855 0.041038 0.009253 -0.006309 0.003601 -0.023754 -0.018814 -0.016788 -0.001485 0.018272 1.761213 1.722041 0.371151 -0.275372 1.969614 -0.172172 1.591983 0.000001 28 H 7.862804 13.620373 19.157148 0.114014 1.196379 0.88506936E+01 0.87560612E+02 1.745773 1.651585 -0.987234 2.403906 0.998237 3.331243 8.839796 0.535697 1.155728 -0.740112 -0.001584 0.034578 0.015277 0.037836 0.006776 -0.010260 0.005210 -0.019725 -0.020398 -0.019111 0.003526 0.015585 1.792698 1.453655 -0.049486 -0.147193 2.114041 0.440734 1.810400 -0.000000 29 H 5.674475 10.371659 22.784767 0.107929 1.305855 0.10068216E+02 0.10342572E+03 1.893047 1.794985 -1.098052 2.347623 0.996977 3.521363 9.691650 0.496855 1.200053 -0.729223 0.033339 -0.018030 0.003610 0.038074 -0.014605 0.001016 -0.006515 0.012393 0.014206 -0.019248 0.003781 0.015467 1.934862 2.447080 -0.312091 -0.142245 1.701468 -0.040658 1.656037 0.000002 30 H 4.438523 10.292018 24.755453 0.125073 1.272360 0.94745391E+01 0.95663743E+02 1.854898 1.738250 -1.013759 2.402948 0.998088 3.341344 9.056566 0.507246 1.195908 -0.731348 0.014984 -0.022000 0.033543 0.042821 -0.011350 0.005184 -0.008010 0.011396 0.005833 -0.014868 -0.002019 0.016887 1.899951 1.673561 -0.189728 0.177342 1.731481 -0.438984 2.294809 0.000002 31 H 1.492149 12.399202 22.961091 0.115857 1.178625 0.84196122E+01 0.82594887E+02 1.750657 1.625537 -1.010908 2.395167 0.998001 3.368304 9.018437 0.530533 1.176882 -0.733799 -0.034521 0.019285 0.001124 0.039559 -0.013774 0.002394 -0.006673 0.011858 0.003666 -0.016681 0.000122 0.016559 1.820551 2.380627 -0.431423 -0.188727 1.534918 0.033446 1.546109 -0.000001 32 H 2.701850 12.390906 20.990405 0.106419 1.270712 0.97548237E+01 0.99116212E+02 1.834205 1.748281 -1.026800 2.378458 0.997744 3.466308 9.394531 0.513035 1.174990 -0.735308 -0.019248 0.015500 -0.028193 0.037491 -0.011824 0.001900 -0.008207 0.020887 0.008570 -0.019303 0.002833 0.016470 1.851518 1.700705 -0.176951 0.194939 1.583881 -0.257621 2.269969 -0.000001 33 H 4.652236 12.777499 18.182176 0.116246 1.177234 0.88127505E+01 0.87374876E+02 1.750592 1.667066 -1.025896 2.388972 0.997813 3.345868 8.983023 0.522403 1.182567 -0.733491 0.019465 0.033561 -0.004791 0.039092 0.010908 0.005418 -0.007061 -0.021753 0.005612 -0.019237 0.003170 0.016067 1.789830 1.790790 0.433783 0.129729 2.051389 0.052166 1.527312 0.000000 34 H 3.268035 12.289694 16.367070 0.117117 1.220034 0.90729384E+01 0.91512064E+02 1.857575 1.739138 -1.077494 2.368017 0.996731 3.540275 9.901743 0.485763 1.250119 -0.716254 0.002306 0.026313 -0.030378 0.040255 0.009964 0.003064 -0.005701 -0.012981 -0.000279 -0.014023 0.001026 0.012997 1.900438 1.566854 -0.008244 0.228314 1.875854 -0.479618 2.258605 -0.000000 35 H 2.372369 8.727392 18.052526 0.116600 1.145786 0.81586504E+01 0.79436772E+02 1.720171 1.601637 -0.973464 2.413773 0.998328 3.341429 8.923763 0.533533 1.179074 -0.733186 -0.019393 -0.036655 0.001271 0.041488 0.009261 0.004026 -0.007728 -0.021128 -0.000781 -0.016669 0.000274 0.016394 1.786364 1.651550 0.481891 0.162293 2.229900 0.104988 1.477641 -0.000001 36 H 3.722329 9.268291 19.867632 0.115073 1.178008 0.88497642E+01 0.87618559E+02 1.735985 1.659266 -0.957961 2.420827 0.998396 3.312793 8.817012 0.530286 1.166626 -0.737792 0.001124 -0.025773 0.028873 0.038719 0.009437 0.008045 -0.009801 -0.014927 0.002378 -0.019327 0.004579 0.014748 1.752219 1.435185 0.023003 0.130990 1.838899 -0.345137 1.982573 0.000001 37 H 8.685917 11.166416 21.571239 0.118920 1.199358 0.89321798E+01 0.88546059E+02 1.753968 1.665294 -0.899783 2.450758 0.998782 3.277059 8.697322 0.530687 1.164275 -0.738945 0.018251 -0.031478 -0.015578 0.039581 -0.011114 0.006435 0.010077 0.002886 -0.021795 -0.019287 0.004242 0.015045 1.789484 1.648014 -0.284728 -0.081389 1.992459 0.405352 1.727978 0.000002 38 H -1.627847 12.175210 23.350042 0.115969 1.187775 0.84640589E+01 0.83622926E+02 1.799349 1.658723 -1.026716 2.391581 0.997237 3.456207 9.463991 0.508580 1.218990 -0.723180 0.036782 -0.016979 0.010584 0.041871 -0.010445 0.005704 0.008018 0.000986 -0.024780 -0.017115 0.002420 0.014694 1.881144 2.402354 -0.327722 0.429138 1.572347 -0.027378 1.668732 0.000001 39 H 6.864925 14.954370 23.586006 0.105356 1.316341 0.96763423E+01 0.98884037E+02 1.919608 1.767519 -1.274941 2.260120 0.994908 3.679933 10.258647 0.495043 1.210733 -0.724184 -0.019611 0.030722 0.012255 0.038453 -0.008780 0.000471 0.006766 0.013912 -0.006956 -0.013625 0.000791 0.012834 2.010633 1.690181 -0.291175 -0.014941 2.539015 0.469245 1.802703 -0.000003 40 H 5.726785 13.920688 21.825353 0.120969 1.130852 0.84980293E+01 0.84256573E+02 1.762910 1.682275 -1.024521 2.394066 0.997847 3.434221 9.499012 0.494668 1.248841 -0.716994 -0.033471 0.016694 -0.007896 0.038228 -0.012716 0.006662 0.006156 0.005252 -0.004290 -0.017351 0.003518 0.013833 1.800524 2.158957 -0.196022 0.303472 1.677858 -0.002718 1.564758 -0.000001 41 H 8.024151 15.126926 5.740921 0.112668 1.263228 0.96578728E+01 0.97862913E+02 1.826699 1.738780 -1.075707 2.362166 0.997038 3.437065 9.295254 0.514909 1.173921 -0.735652 -0.020408 0.032581 0.006669 0.039019 -0.007960 -0.009293 -0.003559 -0.024906 -0.004469 -0.019501 0.003929 0.015572 1.855825 1.915830 -0.383424 -0.264313 2.039289 0.136858 1.612358 -0.000001 42 H 9.418884 15.296165 3.892106 0.118047 1.159801 0.84287631E+01 0.82322747E+02 1.705788 1.608140 -1.019631 2.394848 0.998064 3.267112 8.596534 0.545048 1.150576 -0.741403 0.001542 0.036970 -0.017804 0.041063 -0.006373 -0.005563 -0.005607 -0.024370 -0.023728 -0.015881 -0.002511 0.018392 1.750563 1.470915 0.113306 -0.196337 2.054386 -0.446385 1.726389 -0.000003 43 H 10.459367 11.421933 4.340696 0.117269 1.207978 0.88918847E+01 0.87760412E+02 1.733596 1.637597 -1.005075 2.399894 0.997972 3.285002 8.607123 0.548719 1.130970 -0.746757 0.021206 -0.033724 -0.009855 0.041038 -0.009253 -0.006309 -0.003601 -0.023754 -0.018814 -0.016787 -0.001485 0.018272 1.761213 1.722041 -0.371151 -0.275372 1.969614 0.172172 1.591983 0.000001 44 H 9.063253 11.267627 6.192105 0.114014 1.196378 0.88506870E+01 0.87560525E+02 1.745772 1.651584 -0.987234 2.403907 0.998237 3.331242 8.839791 0.535697 1.155728 -0.740112 -0.001584 -0.034578 0.015277 0.037836 -0.006776 -0.010260 -0.005210 -0.019725 -0.020398 -0.019111 0.003526 0.015585 1.792697 1.453654 0.049485 -0.147193 2.114039 -0.440734 1.810398 -0.000000 45 H 6.874924 14.516341 9.819724 0.107929 1.305855 0.10068213E+02 0.10342568E+03 1.893046 1.794984 -1.098052 2.347623 0.996977 3.521363 9.691647 0.496855 1.200053 -0.729223 0.033339 0.018030 0.003610 0.038074 0.014605 0.001016 0.006515 0.012393 0.014205 -0.019248 0.003781 0.015467 1.934861 2.447079 0.312090 -0.142245 1.701468 0.040658 1.656036 0.000002 46 H 5.638971 14.595982 11.790410 0.125073 1.272359 0.94745351E+01 0.95663691E+02 1.854897 1.738250 -1.013760 2.402948 0.998088 3.341344 9.056565 0.507247 1.195908 -0.731348 0.014984 0.022000 0.033543 0.042821 0.011350 0.005184 0.008010 0.011396 0.005833 -0.014868 -0.002019 0.016887 1.899950 1.673561 0.189727 0.177342 1.731481 0.438984 2.294808 0.000002 47 H 2.692597 12.488798 9.996048 0.115857 1.178626 0.84196198E+01 0.82594978E+02 1.750658 1.625538 -1.010908 2.395167 0.998001 3.368304 9.018437 0.530533 1.176882 -0.733799 -0.034521 -0.019285 0.001124 0.039559 0.013774 0.002394 0.006673 0.011858 0.003667 -0.016681 0.000122 0.016559 1.820552 2.380628 0.431423 -0.188727 1.534918 -0.033446 1.546110 -0.000001 48 H 3.902298 12.497094 8.025362 0.106418 1.270712 0.97548261E+01 0.99116245E+02 1.834206 1.748281 -1.026800 2.378458 0.997744 3.466308 9.394532 0.513034 1.174991 -0.735308 -0.019248 -0.015500 -0.028193 0.037491 0.011824 0.001900 0.008207 0.020887 0.008570 -0.019303 0.002833 0.016470 1.851519 1.700705 0.176951 0.194939 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-0.009758 -0.150442 -0.037692 -0.158221 0.072930 0.085291 8.562595 6.454585 -1.605899 0.797216 8.216315 -3.289960 11.016885 0.000005 207 O 8.870795 15.538408 25.023052 -0.569068 43.307171 0.57091250E+03 0.13921904E+05 9.814837 7.386446 0.184839 2.110168 0.996240 27.744799 73.276831 0.700881 0.358371 -1.140324 0.002682 -0.028875 -0.024390 0.037893 0.009279 -0.050703 -0.000191 -0.037790 -0.028283 -0.063065 0.021648 0.041416 12.005551 7.158600 -2.110882 1.553150 19.091218 2.801149 9.766834 -0.000004 208 O -1.340693 13.763064 25.352104 -0.583466 42.544428 0.58440754E+03 0.14363828E+05 9.744617 7.513429 0.092787 2.065090 0.996539 28.474308 76.007068 0.687955 0.362236 -1.134945 0.006641 0.004249 -0.053300 0.053880 -0.017472 -0.020801 -0.048126 0.090231 -0.015327 -0.080824 0.025932 0.054892 11.867170 12.908099 -3.884600 6.067175 9.358780 -1.857094 13.334631 -0.000002 209 O 2.926609 13.972123 1.933866 -0.612955 38.583948 0.57924696E+03 0.14222302E+05 9.119895 7.477108 0.242522 2.103118 0.997162 29.012652 77.704400 0.689232 0.361939 -1.133834 0.047933 0.010196 0.025594 0.055286 0.044185 -0.044958 0.036316 0.014963 0.092677 -0.087665 0.026504 0.061160 10.507333 8.174329 0.408357 3.217797 8.915673 4.216288 14.431998 -0.000005 210 O 2.280471 15.793925 3.007631 -0.533863 32.293333 0.47389065E+03 0.11014341E+05 7.994032 6.664525 0.649441 2.266776 0.998191 26.832964 68.862865 0.749780 0.351473 -1.147531 0.005152 -0.016718 0.027823 0.032866 -0.014995 -0.016775 -0.022859 0.008771 -0.161344 -0.064405 0.021890 0.042515 9.157137 9.069367 -3.921062 2.290714 11.327601 -0.887884 7.074443 -0.000004 211 O 10.972163 14.569435 2.106042 -0.565633 34.507357 0.51374512E+03 0.12222997E+05 8.435581 7.022241 0.298712 2.146343 0.996747 27.573184 72.342459 0.715222 0.359944 -1.137094 -0.010284 -0.018477 0.008639 0.022842 0.045013 0.049765 -0.025381 -0.040747 0.000736 -0.085608 0.034719 0.050890 9.696762 7.179930 1.899722 -2.511385 10.863342 -5.026479 11.047013 -0.000004 212 O 0.279957 12.468888 2.474249 -0.589620 33.676265 0.51353361E+03 0.12188298E+05 8.200999 6.921318 0.548896 2.210580 0.998806 27.970412 72.740204 0.737721 0.349816 -1.147906 -0.023203 0.030842 0.019718 0.043341 -0.027730 0.013278 0.037295 0.025943 -0.077622 -0.060999 0.015807 0.045192 9.224724 10.578350 -2.909579 -3.972447 8.405339 1.606382 8.690483 0.000003 213 O 2.157668 12.955034 12.358798 -0.572288 44.974908 0.56163894E+03 0.13670236E+05 10.135958 7.343070 0.298437 2.128660 0.997549 28.377977 75.426296 0.698969 0.360022 -1.136479 0.061817 0.001894 -0.000367 0.061847 0.023009 -0.004957 -0.044671 0.008654 -0.121141 -0.065583 0.009017 0.056567 12.932948 19.108120 6.946280 -5.182453 9.619869 -2.392131 10.070856 -0.000000 214 O 3.631776 14.315578 13.289169 -0.587930 32.213561 0.49175326E+03 0.11570666E+05 7.902746 6.771046 0.478713 2.156964 0.999638 28.816299 75.146781 0.744560 0.349619 -1.145579 0.029406 0.000404 -0.028583 0.041011 -0.019720 0.112040 0.009758 -0.150442 -0.037692 -0.158221 0.072930 0.085291 8.562601 6.454586 1.605899 0.797215 8.216320 3.289965 11.016895 0.000005 215 O 10.071244 9.349592 12.058009 -0.569068 43.307166 0.57091251E+03 0.13921904E+05 9.814837 7.386446 0.184839 2.110168 0.996240 27.744799 73.276833 0.700881 0.358371 -1.140324 0.002682 0.028875 -0.024390 0.037893 -0.009279 -0.050703 0.000191 -0.037790 -0.028283 -0.063065 0.021648 0.041416 12.005549 7.158600 2.110882 1.553151 19.091213 -2.801145 9.766833 -0.000004 216 O -0.140244 11.124936 12.387061 -0.583466 42.544425 0.58440752E+03 0.14363827E+05 9.744616 7.513428 0.092787 2.065090 0.996539 28.474309 76.007068 0.687955 0.362236 -1.134945 0.006641 -0.004249 -0.053300 0.053880 0.017472 -0.020801 0.048126 0.090231 -0.015327 -0.080824 0.025932 0.054892 11.867168 12.908096 3.884601 6.067171 9.358781 1.857095 13.334627 -0.000002 217 O 7.286643 5.676123 11.031177 -0.612955 38.583960 0.57924704E+03 0.14222305E+05 9.119897 7.477109 0.242522 2.103118 0.997162 29.012652 77.704403 0.689231 0.361939 -1.133834 -0.047933 0.010196 -0.025594 0.055286 -0.044185 -0.044958 -0.036316 0.014963 0.092677 -0.087665 0.026504 0.061160 10.507338 8.174334 -0.408361 3.217804 8.915674 -4.216289 14.432005 -0.000005 218 O 7.932780 7.497925 9.957412 -0.533863 32.293335 0.47389067E+03 0.11014341E+05 7.994032 6.664526 0.649442 2.266776 0.998191 26.832964 68.862865 0.749780 0.351473 -1.147531 -0.005152 -0.016718 -0.027823 0.032866 0.014995 -0.016775 0.022859 0.008772 -0.161344 -0.064405 0.021890 0.042515 9.157138 9.069368 3.921063 2.290715 11.327603 0.887885 7.074443 -0.000003 219 O -0.758912 6.273435 10.859001 -0.565633 34.507365 0.51374512E+03 0.12222997E+05 8.435582 7.022241 0.298712 2.146343 0.996747 27.573185 72.342462 0.715222 0.359944 -1.137094 0.010284 -0.018477 -0.008639 0.022843 -0.045013 0.049765 0.025380 -0.040747 0.000736 -0.085608 0.034718 0.050890 9.696765 7.179933 -1.899727 -2.511389 10.863344 5.026483 11.047017 -0.000004 220 O 9.933294 4.172888 10.490794 -0.589620 33.676268 0.51353371E+03 0.12188301E+05 8.201000 6.921318 0.548896 2.210580 0.998806 27.970412 72.740200 0.737721 0.349816 -1.147906 0.023203 0.030842 -0.019718 0.043341 0.027730 0.013278 -0.037294 0.025943 -0.077623 -0.060999 0.015807 0.045192 9.224725 10.578354 2.909579 -3.972449 8.405336 -1.606383 8.690484 0.000003 221 O 8.055584 4.659034 0.606245 -0.572289 44.974918 0.56163902E+03 0.13670239E+05 10.135959 7.343070 0.298437 2.128660 0.997549 28.377980 75.426305 0.698969 0.360022 -1.136479 -0.061817 0.001894 0.000367 0.061847 -0.023009 -0.004957 0.044671 0.008654 -0.121141 -0.065583 0.009017 0.056567 12.932950 19.108124 -6.946281 -5.182453 9.619869 2.392131 10.070856 -0.000000 222 O 4.180578 6.019578 25.605960 -0.587930 32.213547 0.49175315E+03 0.11570662E+05 7.902743 6.771045 0.478714 2.156965 0.999638 28.816296 75.146765 0.744560 0.349619 -1.145579 -0.029406 0.000404 0.028583 0.041011 0.019720 0.112040 -0.009758 -0.150442 -0.037691 -0.158221 0.072930 0.085291 8.562597 6.454587 -1.605900 0.797216 8.216316 -3.289961 11.016887 0.000004 223 O 0.142008 1.053592 0.907034 -0.569068 43.307172 0.57091252E+03 0.13921904E+05 9.814837 7.386446 0.184839 2.110168 0.996240 27.744799 73.276832 0.700881 0.358371 -1.140324 -0.002682 0.028875 0.024390 0.037893 0.009279 -0.050703 -0.000191 -0.037790 -0.028283 -0.063065 0.021648 0.041416 12.005551 7.158601 -2.110882 1.553150 19.091218 2.801149 9.766834 -0.000004 224 O 10.353496 2.828936 0.577982 -0.583466 42.544430 0.58440757E+03 0.14363828E+05 9.744618 7.513429 0.092787 2.065090 0.996539 28.474308 76.007069 0.687955 0.362236 -1.134945 -0.006641 -0.004249 0.053300 0.053880 -0.017472 -0.020801 -0.048126 0.090231 -0.015327 -0.080824 0.025932 0.054892 11.867171 12.908100 -3.884600 6.067175 9.358781 -1.857094 13.334631 -0.000002 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -0.000011 The total net atomic charge of the unit cell is -0.000002 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= 323432 The rms potential error without charges in kcal/mol is= 6.43651 The rms potential error with partial charges in kcal/mol is= 1.11357 The RRMSE value at monopole order= 0.17301 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.11495 The RRMSE value at monopole order with cloud penetration is= 0.17322 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.56878 The RRMSE value at dipole order= 0.08837 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.56044 The RRMSE value at dipole order with cloud penetration= 0.08707 ****************************************************** 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.