59 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 7.868100 0.000000 0.000000 }, { 3.327940 9.568908 0.000000 }, { 2.376603 4.437827 12.518403 }] Cd 10.374880 12.319005 11.974604 0.976634 Cd 3.197763 1.687730 0.543799 0.976634 Cd 1.663970 4.784454 0.000000 1.020173 H 8.037076 5.610216 8.416122 0.120600 H 8.544123 7.710944 11.807358 0.123621 H 8.061084 9.234115 6.095210 0.122060 H 9.095933 9.468233 8.232102 0.124096 H 9.566968 5.230044 4.331367 0.117389 H 9.430737 5.520633 6.605961 0.119241 H 8.201866 8.972579 3.808098 0.124138 H 5.535567 8.396519 4.102281 0.120600 H 5.028520 6.295791 0.711045 0.123621 H 5.511559 4.772620 6.423193 0.122062 H 4.476710 4.538502 4.286301 0.124097 H 4.005675 8.776691 8.187036 0.117389 H 4.141906 8.486102 5.912442 0.119241 H 5.370777 5.034156 8.710305 0.124138 C 7.778369 5.263268 10.976136 0.587592 C 8.207082 6.484076 10.222528 -0.009826 C 8.250170 6.411414 8.837993 -0.146959 C 8.909561 8.778020 10.126136 -0.013133 C 9.373847 10.039733 10.780849 0.592872 C 8.553047 7.667768 10.878492 -0.129205 C 8.355402 8.426774 5.739688 -0.149648 C 8.901126 8.706661 8.729082 -0.150016 C 9.264545 6.038618 4.676875 -0.093922 C 8.905382 7.074552 3.809350 -0.036787 C 8.605812 7.515966 8.066859 0.077260 C 9.170501 6.210908 6.040129 -0.146264 C 8.699410 7.388733 6.579673 0.089116 C 8.448238 8.271029 4.366419 -0.087517 C 8.965058 6.872167 2.323416 0.614593 C 5.794274 8.743467 1.542267 0.587592 C 5.365561 7.522659 2.295875 -0.009825 C 5.322473 7.595321 3.680410 -0.146959 C 4.663082 5.228715 2.392267 -0.013133 C 4.198796 3.967002 1.737554 0.592872 C 5.019596 6.338967 1.639911 -0.129205 C 5.217241 5.579961 6.778715 -0.149648 C 4.671517 5.300074 3.789321 -0.150016 C 4.308098 7.968117 7.841528 -0.093922 C 4.667261 6.932183 8.709053 -0.036787 C 4.966831 6.490769 4.451544 0.077260 C 4.402142 7.795827 6.478274 -0.146265 C 4.873233 6.618002 5.938730 0.089115 C 5.124405 5.735706 8.151984 -0.087516 C 4.607585 7.134568 10.194987 0.614593 O 7.661030 4.184405 10.370245 -0.513179 O 7.555824 5.356482 12.240494 -0.596454 O 9.782955 9.975628 11.990126 -0.612940 O 9.364788 11.110185 10.169951 -0.500592 O 9.366010 5.740857 1.952871 -0.569225 O 8.622103 7.813453 1.591089 -0.543633 O 5.911613 9.822330 2.148158 -0.513179 O 6.016819 8.650253 0.277909 -0.596454 O 3.789688 4.031107 0.528277 -0.612940 O 4.207855 2.896550 2.348452 -0.500592 O 4.206633 8.265878 10.565532 -0.569225 O 4.950540 6.193282 10.927314 -0.543633 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 10.374880 12.319005 11.974604 0.976634 152.074272 0.39364531E+04 0.14623970E+06 21.812292 19.494120 0.839843 1.979676 0.999375 76.776862 204.588208 0.455420 0.362021 -1.209849 -0.081892 0.069176 0.005496 0.107340 0.015403 -0.000975 0.022067 0.115884 -0.006238 -0.066443 0.005388 0.061055 24.877020 17.340985 2.246644 -0.576855 35.885052 -2.952906 21.405024 -0.000011 2 Cd 3.197763 1.687730 0.543799 0.976634 152.074278 0.39364533E+04 0.14623970E+06 21.812292 19.494120 0.839843 1.979676 0.999375 76.776864 204.588215 0.455420 0.362021 -1.209849 0.081892 -0.069176 -0.005496 0.107340 0.015403 -0.000975 0.022067 0.115885 -0.006238 -0.066443 0.005388 0.061055 24.877021 17.340986 2.246644 -0.576855 35.885053 -2.952906 21.405024 -0.000011 3 Cd 1.663970 4.784454 0.000000 1.020173 154.772613 0.36040299E+04 0.13103851E+06 21.945509 18.662208 0.776115 1.972239 0.999423 75.281920 198.799813 0.464865 0.362384 -1.208906 -0.000000 0.000000 -0.000000 0.000000 0.122205 -0.086946 -0.130649 0.092738 0.210825 -0.184711 -0.048457 0.233168 25.274238 26.335572 -6.610481 3.390057 23.064223 9.428570 26.422920 -0.000016 4 H 8.037076 5.610216 8.416122 0.120600 1.120783 0.87756798E+01 0.88245497E+02 1.779108 1.730201 -1.330956 2.251774 0.993958 3.654203 10.382813 0.476158 1.279215 -0.708387 -0.008552 -0.034214 -0.016525 0.038946 0.005452 0.000570 0.010655 -0.016895 0.001729 -0.011250 -0.005342 0.016592 1.779753 1.587147 0.207507 0.024578 1.924697 0.187280 1.827415 -0.000001 5 H 8.544123 7.710944 11.807358 0.123621 1.126103 0.85766946E+01 0.86480583E+02 1.848789 1.760103 -1.337087 2.253818 0.993669 3.725001 10.895653 0.448456 1.354526 -0.692441 -0.002922 0.003470 0.041518 0.041765 -0.002309 0.001049 0.002222 -0.010252 0.052393 -0.014425 -0.003292 0.017717 1.889320 1.560803 0.084668 -0.108425 1.644748 0.133960 2.462408 -0.000002 6 H 8.061084 9.234115 6.095210 0.122060 1.023282 0.74683638E+01 0.70839973E+02 1.575774 1.522237 -0.806382 2.501197 0.999640 3.127155 8.135172 0.554987 1.163511 -0.738600 -0.012177 0.033261 0.010913 0.037063 -0.010066 -0.000093 0.000396 -0.025601 0.014081 -0.018631 0.004676 0.013955 1.573386 1.368529 -0.191978 -0.045415 1.790075 0.238828 1.561555 0.000002 7 H 9.095933 9.468233 8.232102 0.124096 1.111581 0.85267062E+01 0.84415396E+02 1.720775 1.669248 -1.122360 2.353733 0.996866 3.427246 9.400924 0.504864 1.225438 -0.722072 0.006587 0.031274 -0.020316 0.037871 0.005436 -0.002960 -0.009944 -0.009119 0.009819 -0.009173 -0.005558 0.014731 1.715486 1.442430 0.132456 -0.040292 1.915293 -0.190500 1.788734 0.000002 8 H 9.566968 5.230044 4.331367 0.117389 1.095242 0.81738542E+01 0.79915414E+02 1.696700 1.628809 -0.966380 2.424290 0.998285 3.333288 9.028373 0.514704 1.217152 -0.724711 0.012104 -0.037178 -0.012513 0.041052 -0.009464 0.001058 -0.000779 -0.030009 -0.005334 -0.016893 -0.001789 0.018682 1.710413 1.564493 -0.273440 -0.156388 1.883552 0.320317 1.683194 -0.000006 9 H 9.430737 5.520633 6.605961 0.119241 1.074388 0.81022044E+01 0.78930905E+02 1.670405 1.619145 -0.817055 2.495331 0.999497 3.272673 8.808195 0.518158 1.213388 -0.726282 0.012516 -0.029134 0.020819 0.037933 -0.008820 0.001169 -0.002843 -0.026510 0.012623 -0.018029 0.003320 0.014709 1.670293 1.495612 -0.167118 0.070511 1.665797 -0.302608 1.849470 -0.000003 10 H 8.201866 8.972579 3.808098 0.124138 1.031157 0.74368412E+01 0.71594727E+02 1.679791 1.590849 -0.907665 2.458782 0.998683 3.362459 9.281732 0.498555 1.276147 -0.710359 -0.011500 0.033917 -0.023760 0.042978 -0.006931 -0.001579 -0.004477 -0.023587 0.002550 -0.014593 0.000192 0.014401 1.715166 1.470317 -0.179440 0.187839 1.811441 -0.408137 1.863739 -0.000003 11 H 5.535567 8.396519 4.102281 0.120600 1.120783 0.87756795E+01 0.88245487E+02 1.779108 1.730200 -1.330956 2.251774 0.993958 3.654203 10.382810 0.476158 1.279214 -0.708388 0.008552 0.034213 0.016525 0.038946 0.005452 0.000570 0.010655 -0.016895 0.001729 -0.011250 -0.005342 0.016592 1.779753 1.587147 0.207507 0.024578 1.924696 0.187280 1.827415 -0.000001 12 H 5.028520 6.295791 0.711045 0.123621 1.126103 0.85766946E+01 0.86480583E+02 1.848789 1.760103 -1.337088 2.253818 0.993669 3.725001 10.895653 0.448456 1.354526 -0.692441 0.002922 -0.003470 -0.041518 0.041765 -0.002309 0.001049 0.002222 -0.010252 0.052393 -0.014425 -0.003292 0.017717 1.889320 1.560803 0.084668 -0.108425 1.644748 0.133960 2.462408 -0.000002 13 H 5.511559 4.772620 6.423193 0.122062 1.023281 0.74683539E+01 0.70839859E+02 1.575773 1.522236 -0.806381 2.501197 0.999640 3.127153 8.135167 0.554987 1.163511 -0.738600 0.012177 -0.033261 -0.010913 0.037063 -0.010066 -0.000093 0.000396 -0.025601 0.014081 -0.018631 0.004676 0.013955 1.573385 1.368529 -0.191977 -0.045415 1.790073 0.238827 1.561554 0.000002 14 H 4.476710 4.538502 4.286301 0.124097 1.111581 0.85267010E+01 0.84415329E+02 1.720774 1.669247 -1.122360 2.353733 0.996866 3.427245 9.400920 0.504864 1.225438 -0.722072 -0.006587 -0.031274 0.020316 0.037871 0.005436 -0.002960 -0.009944 -0.009119 0.009819 -0.009173 -0.005558 0.014731 1.715485 1.442430 0.132456 -0.040292 1.915292 -0.190500 1.788733 0.000002 15 H 4.005675 8.776691 8.187036 0.117389 1.095242 0.81738555E+01 0.79915429E+02 1.696700 1.628809 -0.966379 2.424290 0.998285 3.333288 9.028373 0.514704 1.217152 -0.724712 -0.012104 0.037178 0.012513 0.041052 -0.009464 0.001058 -0.000779 -0.030009 -0.005334 -0.016893 -0.001789 0.018682 1.710413 1.564493 -0.273440 -0.156388 1.883552 0.320317 1.683194 -0.000006 16 H 4.141906 8.486102 5.912442 0.119241 1.074388 0.81022039E+01 0.78930895E+02 1.670404 1.619145 -0.817055 2.495331 0.999497 3.272673 8.808193 0.518159 1.213388 -0.726282 -0.012516 0.029134 -0.020819 0.037933 -0.008820 0.001169 -0.002843 -0.026510 0.012623 -0.018029 0.003320 0.014709 1.670292 1.495612 -0.167117 0.070510 1.665796 -0.302608 1.849469 -0.000003 17 H 5.370777 5.034156 8.710305 0.124138 1.031157 0.74368450E+01 0.71594774E+02 1.679791 1.590850 -0.907665 2.458782 0.998683 3.362460 9.281736 0.498555 1.276147 -0.710359 0.011500 -0.033917 0.023759 0.042978 -0.006931 -0.001579 -0.004477 -0.023587 0.002550 -0.014593 0.000192 0.014401 1.715166 1.470318 -0.179441 0.187839 1.811441 -0.408137 1.863739 -0.000003 18 C 7.778369 5.263268 10.976136 0.587592 23.466241 0.26681168E+03 0.56100831E+04 7.595346 5.798783 -0.090055 2.018731 0.999566 22.718214 63.901861 0.616370 0.472607 -1.020375 -0.010897 -0.050458 0.034499 0.062088 -0.030389 0.044756 0.009159 0.156873 -0.068536 -0.079140 -0.030121 0.109261 8.931637 5.481770 2.209231 -1.940879 11.763397 -2.630754 9.549745 -0.000003 19 C 8.207082 6.484076 10.222528 -0.009826 36.928518 0.44119222E+03 0.10359763E+05 9.678610 7.019119 0.009177 2.014235 0.999309 27.185450 76.866729 0.622896 0.418763 -1.067926 0.010992 0.039196 -0.022332 0.046432 -0.013253 0.003736 0.010733 0.007586 -0.002412 -0.019697 0.004495 0.015203 11.815726 7.116805 4.022792 -1.591298 14.084038 -2.339934 14.246334 -0.000008 20 C 8.250170 6.411414 8.837993 -0.146959 33.999201 0.46826468E+03 0.11301614E+05 9.374878 7.398780 -0.224816 1.897048 0.998917 30.717111 91.745467 0.578891 0.438389 -1.042574 0.002700 0.007079 0.019352 0.020782 -0.019379 -0.000889 0.026076 0.026198 -0.109530 -0.049808 0.005748 0.044060 10.753848 6.596700 2.178485 -1.794031 9.079312 -2.303898 16.585533 -0.000009 21 C 8.909561 8.778020 10.126136 -0.013133 37.656631 0.44188958E+03 0.10375733E+05 9.793279 7.012241 -0.016932 2.003043 0.999195 27.269242 76.992933 0.625129 0.417283 -1.069335 -0.014988 -0.038176 -0.024356 0.047700 -0.012047 -0.004852 -0.004093 0.003125 0.018325 -0.016917 0.007347 0.009570 12.116463 7.034161 3.988960 1.136234 14.867872 3.972576 14.447356 -0.000006 22 C 9.373847 10.039733 10.780849 0.592872 23.695172 0.25731312E+03 0.53720764E+04 7.687144 5.724605 -0.111852 2.018325 0.999562 22.554691 63.623206 0.614279 0.477596 -1.015707 0.001730 0.041781 0.049876 0.065087 -0.035981 -0.073967 -0.002039 0.141408 -0.005695 -0.085403 -0.036680 0.122083 9.175625 5.548589 2.032212 2.109265 12.700675 2.706822 9.277611 -0.000002 23 C 8.553047 7.667768 10.878492 -0.129205 33.267573 0.46605029E+03 0.11230116E+05 9.196072 7.361442 -0.170915 1.914000 0.999237 30.503744 90.909867 0.582949 0.436038 -1.044417 -0.010363 -0.000946 -0.019536 0.022134 -0.032729 -0.003124 0.006413 0.069539 0.027401 -0.052693 0.008707 0.043985 10.296228 7.043412 3.737699 -0.474145 13.155041 0.781346 10.690232 -0.000007 24 C 8.355402 8.426774 5.739688 -0.149648 31.353456 0.42390159E+03 0.99042030E+04 8.637543 6.877818 0.226545 2.048679 0.999685 29.190568 83.687263 0.626447 0.418473 -1.062779 -0.002887 -0.005205 -0.028275 0.028895 -0.011595 0.005922 0.014573 -0.028816 -0.044659 -0.025253 -0.004028 0.029281 9.715742 5.593952 -1.310579 0.610786 7.529543 -0.483870 16.023731 0.000008 25 C 8.901126 8.706661 8.729082 -0.150016 34.267541 0.45971611E+03 0.11013842E+05 9.347727 7.281230 -0.094378 1.939909 0.999083 30.334576 89.458992 0.591161 0.432465 -1.049020 0.001006 -0.006801 0.023378 0.024368 -0.009906 -0.002326 -0.036032 0.043195 -0.077169 -0.054964 0.017544 0.037420 10.812988 5.929234 1.730520 0.961041 10.365538 3.874719 16.144192 -0.000004 26 C 9.264545 6.038618 4.676875 -0.093922 30.860674 0.42478663E+03 0.99634701E+04 8.645143 6.954724 -0.009700 1.971668 0.999642 29.273958 85.017079 0.611570 0.426993 -1.053892 -0.003158 0.017698 0.018232 0.025605 -0.003755 0.005064 0.008804 -0.027534 -0.080486 -0.029312 0.000436 0.028876 9.702195 6.110720 -1.665331 -0.327179 7.313230 0.574929 15.682636 -0.000023 27 C 8.905382 7.074552 3.809350 -0.036787 34.695598 0.46199665E+03 0.10956365E+05 9.265690 7.170524 0.065539 2.028064 0.999330 27.507671 77.755579 0.618848 0.417344 -1.070550 -0.002237 0.005032 0.041785 0.042146 -0.006501 -0.003269 -0.002392 -0.017794 -0.003864 -0.011795 0.000004 0.011791 10.866277 6.239103 -1.889375 -0.086325 8.035199 1.089102 18.324528 -0.000005 28 C 8.605812 7.515966 8.066859 0.077260 37.294976 0.42618078E+03 0.99503935E+04 9.888106 6.980303 -0.140526 1.970945 0.999461 26.711944 76.043158 0.611891 0.428732 -1.058532 0.000591 0.000265 0.002063 0.002162 -0.013618 0.004297 -0.001892 -0.016556 0.020079 -0.019590 0.005128 0.014462 12.525907 6.391222 1.807533 -0.931980 9.453930 1.483335 21.732569 -0.000007 29 C 9.170501 6.210908 6.040129 -0.146264 31.353887 0.43296178E+03 0.10203158E+05 8.732308 7.008744 0.037771 1.987717 0.999390 29.627133 86.229785 0.610884 0.425463 -1.054897 0.005259 0.002885 -0.024696 0.025414 -0.006616 0.004000 -0.024062 -0.027848 -0.026271 -0.022834 -0.010924 0.033758 9.859991 6.180932 -1.634294 -1.198965 7.365560 1.655688 16.033482 -0.000002 30 C 8.699410 7.388733 6.579673 0.089116 35.098815 0.42338180E+03 0.98710085E+04 9.530347 6.973783 -0.187018 1.955105 0.999306 26.651911 75.874487 0.609875 0.430761 -1.057044 -0.001393 -0.000759 -0.005254 0.005488 0.012291 -0.001421 0.002639 -0.011834 0.051153 -0.022340 0.004939 0.017401 11.838232 6.265180 -1.561115 -0.598257 7.910480 0.689181 21.339036 -0.000013 31 C 8.448238 8.271029 4.366419 -0.087517 30.698084 0.42433133E+03 0.99451699E+04 8.608873 6.955619 -0.010001 1.976251 0.999572 29.039987 84.168287 0.611225 0.427561 -1.054066 0.000070 -0.014408 0.023543 0.027602 -0.004052 0.001158 -0.022953 -0.012215 -0.055576 -0.030128 0.002474 0.027654 9.576698 5.890886 -1.598826 0.043756 7.904760 0.532347 14.934447 -0.000019 32 C 8.965058 6.872167 2.323416 0.614593 22.566822 0.24871186E+03 0.51599238E+04 7.428428 5.649739 -0.083377 2.030108 0.999499 22.453008 63.593904 0.613434 0.481273 -1.011528 0.008376 -0.015082 -0.055579 0.058195 0.046534 0.004288 -0.008008 0.092545 -0.269979 -0.091156 -0.019469 0.110625 8.594425 5.524211 -2.104027 0.239200 7.934860 0.370364 12.324203 -0.000005 33 C 5.794274 8.743467 1.542267 0.587592 23.466240 0.26681166E+03 0.56100826E+04 7.595346 5.798783 -0.090055 2.018731 0.999566 22.718213 63.901857 0.616370 0.472607 -1.020375 0.010897 0.050458 -0.034499 0.062088 -0.030389 0.044756 0.009159 0.156873 -0.068536 -0.079140 -0.030121 0.109261 8.931637 5.481770 2.209231 -1.940879 11.763396 -2.630754 9.549745 -0.000003 34 C 5.365561 7.522659 2.295875 -0.009825 36.928520 0.44119225E+03 0.10359764E+05 9.678610 7.019119 0.009177 2.014235 0.999309 27.185451 76.866731 0.622896 0.418763 -1.067926 -0.010992 -0.039196 0.022332 0.046432 -0.013253 0.003736 0.010733 0.007586 -0.002412 -0.019697 0.004495 0.015202 11.815726 7.116805 4.022792 -1.591298 14.084038 -2.339934 14.246334 -0.000008 35 C 5.322473 7.595321 3.680410 -0.146959 33.999204 0.46826474E+03 0.11301616E+05 9.374878 7.398780 -0.224816 1.897048 0.998917 30.717113 91.745473 0.578891 0.438389 -1.042574 -0.002699 -0.007079 -0.019352 0.020782 -0.019379 -0.000889 0.026075 0.026198 -0.109530 -0.049808 0.005748 0.044060 10.753849 6.596701 2.178485 -1.794032 9.079313 -2.303899 16.585535 -0.000009 36 C 4.663082 5.228715 2.392267 -0.013133 37.656634 0.44188959E+03 0.10375733E+05 9.793279 7.012241 -0.016932 2.003043 0.999195 27.269243 76.992938 0.625129 0.417283 -1.069335 0.014988 0.038176 0.024356 0.047700 -0.012047 -0.004852 -0.004093 0.003125 0.018325 -0.016917 0.007347 0.009570 12.116464 7.034161 3.988960 1.136235 14.867873 3.972577 14.447358 -0.000006 37 C 4.198796 3.967002 1.737554 0.592872 23.695174 0.25731314E+03 0.53720769E+04 7.687144 5.724606 -0.111852 2.018325 0.999562 22.554692 63.623211 0.614279 0.477596 -1.015707 -0.001730 -0.041781 -0.049876 0.065087 -0.035981 -0.073967 -0.002039 0.141407 -0.005695 -0.085403 -0.036680 0.122083 9.175626 5.548589 2.032212 2.109265 12.700676 2.706822 9.277612 -0.000002 38 C 5.019596 6.338967 1.639911 -0.129205 33.267577 0.46605037E+03 0.11230119E+05 9.196072 7.361443 -0.170915 1.914000 0.999237 30.503747 90.909879 0.582949 0.436038 -1.044417 0.010363 0.000946 0.019536 0.022134 -0.032728 -0.003124 0.006413 0.069539 0.027400 -0.052693 0.008707 0.043985 10.296229 7.043413 3.737699 -0.474145 13.155042 0.781346 10.690233 -0.000007 39 C 5.217241 5.579961 6.778715 -0.149648 31.353481 0.42390200E+03 0.99042150E+04 8.637548 6.877822 0.226544 2.048678 0.999685 29.190581 83.687317 0.626446 0.418473 -1.062779 0.002887 0.005205 0.028275 0.028895 -0.011595 0.005922 0.014573 -0.028816 -0.044659 -0.025253 -0.004028 0.029281 9.715749 5.593956 -1.310580 0.610787 7.529546 -0.483872 16.023745 0.000008 40 C 4.671517 5.300074 3.789321 -0.150016 34.267559 0.45971639E+03 0.11013851E+05 9.347731 7.281233 -0.094379 1.939908 0.999083 30.334585 89.459028 0.591161 0.432465 -1.049020 -0.001006 0.006801 -0.023378 0.024368 -0.009906 -0.002326 -0.036032 0.043195 -0.077169 -0.054964 0.017544 0.037420 10.812993 5.929236 1.730521 0.961042 10.365542 3.874722 16.144200 -0.000004 41 C 4.308098 7.968117 7.841528 -0.093922 30.860671 0.42478658E+03 0.99634686E+04 8.645143 6.954724 -0.009699 1.971669 0.999642 29.273957 85.017074 0.611570 0.426993 -1.053892 0.003158 -0.017699 -0.018232 0.025605 -0.003755 0.005064 0.008804 -0.027534 -0.080486 -0.029312 0.000436 0.028876 9.702195 6.110720 -1.665331 -0.327179 7.313229 0.574930 15.682635 -0.000022 42 C 4.667261 6.932183 8.709053 -0.036787 34.695604 0.46199675E+03 0.10956368E+05 9.265692 7.170525 0.065539 2.028064 0.999330 27.507674 77.755591 0.618848 0.417344 -1.070549 0.002237 -0.005032 -0.041785 0.042146 -0.006501 -0.003269 -0.002392 -0.017795 -0.003864 -0.011795 0.000004 0.011791 10.866279 6.239104 -1.889375 -0.086325 8.035200 1.089102 18.324532 -0.000005 43 C 4.966831 6.490769 4.451544 0.077260 37.294980 0.42618079E+03 0.99503938E+04 9.888107 6.980303 -0.140527 1.970945 0.999461 26.711945 76.043165 0.611890 0.428732 -1.058532 -0.000591 -0.000265 -0.002063 0.002162 -0.013618 0.004297 -0.001892 -0.016556 0.020079 -0.019590 0.005128 0.014462 12.525909 6.391222 1.807533 -0.931980 9.453930 1.483335 21.732574 -0.000008 44 C 4.402142 7.795827 6.478274 -0.146265 31.353893 0.43296189E+03 0.10203162E+05 8.732310 7.008746 0.037771 1.987716 0.999390 29.627137 86.229803 0.610884 0.425463 -1.054897 -0.005259 -0.002885 0.024696 0.025414 -0.006616 0.004000 -0.024062 -0.027848 -0.026272 -0.022834 -0.010924 0.033758 9.859994 6.180934 -1.634294 -1.198966 7.365562 1.655689 16.033486 -0.000002 45 C 4.873233 6.618002 5.938730 0.089115 35.098816 0.42338178E+03 0.98710080E+04 9.530348 6.973783 -0.187019 1.955105 0.999306 26.651912 75.874494 0.609875 0.430761 -1.057044 0.001393 0.000759 0.005254 0.005488 0.012291 -0.001421 0.002639 -0.011834 0.051153 -0.022340 0.004939 0.017401 11.838234 6.265181 -1.561115 -0.598257 7.910480 0.689181 21.339041 -0.000013 46 C 5.124405 5.735706 8.151984 -0.087516 30.698081 0.42433126E+03 0.99451678E+04 8.608872 6.955618 -0.010001 1.976251 0.999572 29.039986 84.168283 0.611225 0.427561 -1.054067 -0.000070 0.014408 -0.023543 0.027603 -0.004052 0.001158 -0.022953 -0.012215 -0.055576 -0.030128 0.002474 0.027654 9.576697 5.890885 -1.598826 0.043756 7.904760 0.532346 14.934445 -0.000019 47 C 4.607585 7.134568 10.194987 0.614593 22.566822 0.24871185E+03 0.51599237E+04 7.428428 5.649739 -0.083377 2.030108 0.999499 22.453008 63.593904 0.613434 0.481273 -1.011528 -0.008376 0.015082 0.055579 0.058195 0.046534 0.004288 -0.008008 0.092545 -0.269979 -0.091156 -0.019469 0.110625 8.594425 5.524211 -2.104027 0.239200 7.934860 0.370365 12.324203 -0.000005 48 O 7.661030 4.184405 10.370245 -0.513179 28.537086 0.42675545E+03 0.96766155E+04 7.319011 6.303354 0.545920 2.238565 0.997992 26.403772 67.251361 0.773688 0.349137 -1.147756 -0.020139 0.023726 -0.002709 0.031239 0.009780 0.029159 0.018931 0.009586 -0.133223 -0.057718 0.011317 0.046402 8.052446 5.145777 1.324216 -0.317595 12.699555 -0.415571 6.312006 -0.000010 49 O 7.555824 5.356482 12.240494 -0.596454 33.859187 0.55995501E+03 0.13611881E+05 8.313725 7.333971 0.291706 2.134881 0.995646 28.344417 75.160203 0.699495 0.360211 -1.136927 0.025000 0.003255 -0.004359 0.025585 -0.027149 -0.013760 0.001348 0.112952 0.195529 -0.095270 0.025354 0.069916 9.048844 7.058547 0.268321 -2.450206 8.052352 -1.446382 12.035634 -0.000008 50 O 9.782955 9.975628 11.990126 -0.612940 39.816560 0.66245661E+03 0.16780169E+05 9.287360 7.989781 0.154110 2.077860 0.995495 29.170688 78.735749 0.669150 0.361363 -1.137006 -0.074915 -0.008324 -0.009668 0.075994 -0.024222 0.010251 0.003768 0.096370 0.147869 -0.078861 0.025808 0.053054 10.354295 9.190126 0.521486 3.081578 8.775740 2.501384 13.097020 -0.000004 51 O 9.364788 11.110185 10.169951 -0.500592 27.034294 0.39672000E+03 0.88171272E+04 6.978472 6.032530 0.814104 2.329522 0.999109 25.933998 65.015020 0.801156 0.343990 -1.154090 -0.011452 0.001815 0.001417 0.011681 -0.017638 -0.059268 -0.024335 -0.022422 -0.134997 -0.089754 0.040578 0.049176 7.548604 4.660219 0.545796 0.364944 11.954690 -0.850973 6.030903 -0.000010 52 O 9.366010 5.740857 1.952871 -0.569225 36.721249 0.55524561E+03 0.13467403E+05 8.774229 7.305018 0.290125 2.137819 0.996906 27.978687 74.080453 0.700678 0.360403 -1.136904 -0.013844 0.025122 0.026804 0.039258 0.000983 -0.005291 0.046429 0.000149 -0.135852 -0.069152 0.022908 0.046244 9.836038 7.708756 -3.041805 -1.386760 11.233359 4.700857 10.566000 -0.000012 53 O 8.622103 7.813453 1.591089 -0.543633 35.894118 0.54751707E+03 0.13248915E+05 8.669177 7.296608 0.163519 2.101804 0.996374 27.751719 73.673328 0.694141 0.364650 -1.132260 0.001253 0.006704 0.027430 0.028266 0.018906 0.032824 -0.048383 0.023823 -0.102808 -0.079895 0.036635 0.043261 9.602049 7.359920 -2.267836 2.561413 9.171683 -4.178615 12.274544 -0.000005 54 O 5.911613 9.822330 2.148158 -0.513179 28.537085 0.42675542E+03 0.96766147E+04 7.319011 6.303354 0.545919 2.238565 0.997992 26.403772 67.251360 0.773688 0.349137 -1.147756 0.020140 -0.023726 0.002709 0.031239 0.009780 0.029159 0.018931 0.009586 -0.133223 -0.057718 0.011317 0.046402 8.052445 5.145777 1.324216 -0.317595 12.699554 -0.415570 6.312006 -0.000010 55 O 6.016819 8.650253 0.277909 -0.596454 33.859188 0.55995501E+03 0.13611881E+05 8.313725 7.333971 0.291706 2.134881 0.995646 28.344417 75.160203 0.699495 0.360211 -1.136927 -0.025000 -0.003255 0.004359 0.025585 -0.027149 -0.013760 0.001348 0.112952 0.195529 -0.095270 0.025354 0.069916 9.048845 7.058547 0.268321 -2.450206 8.052352 -1.446382 12.035634 -0.000008 56 O 3.789688 4.031107 0.528277 -0.612940 39.816561 0.66245661E+03 0.16780169E+05 9.287360 7.989780 0.154110 2.077859 0.995495 29.170688 78.735749 0.669150 0.361363 -1.137006 0.074915 0.008325 0.009668 0.075994 -0.024222 0.010251 0.003768 0.096370 0.147869 -0.078861 0.025807 0.053053 10.354295 9.190126 0.521486 3.081578 8.775740 2.501384 13.097020 -0.000004 57 O 4.207855 2.896550 2.348452 -0.500592 27.034296 0.39672004E+03 0.88171282E+04 6.978472 6.032530 0.814104 2.329522 0.999109 25.934001 65.015027 0.801156 0.343990 -1.154090 0.011452 -0.001815 -0.001417 0.011681 -0.017638 -0.059268 -0.024335 -0.022422 -0.134997 -0.089754 0.040578 0.049176 7.548604 4.660219 0.545797 0.364944 11.954690 -0.850973 6.030903 -0.000010 58 O 4.206633 8.265878 10.565532 -0.569225 36.721252 0.55524566E+03 0.13467405E+05 8.774229 7.305018 0.290125 2.137819 0.996906 27.978688 74.080457 0.700678 0.360403 -1.136904 0.013844 -0.025122 -0.026804 0.039258 0.000983 -0.005291 0.046429 0.000149 -0.135852 -0.069152 0.022908 0.046244 9.836039 7.708756 -3.041805 -1.386760 11.233359 4.700858 10.566001 -0.000012 59 O 4.950540 6.193282 10.927314 -0.543633 35.894120 0.54751711E+03 0.13248916E+05 8.669177 7.296609 0.163519 2.101804 0.996374 27.751720 73.673331 0.694141 0.364650 -1.132260 -0.001254 -0.006704 -0.027430 0.028266 0.018906 0.032825 -0.048383 0.023823 -0.102808 -0.079895 0.036635 0.043261 9.602049 7.359920 -2.267836 2.561413 9.171683 -4.178615 12.274545 -0.000005 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -0.000362 The total net atomic charge of the unit cell is -0.000000 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= 27112 The rms potential error without charges in kcal/mol is= 4.49734 The rms potential error with partial charges in kcal/mol is= 0.67092 The RRMSE value at monopole order= 0.14918 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.67086 The RRMSE value at monopole order with cloud penetration is= 0.14917 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.61244 The RRMSE value at dipole order= 0.13618 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.57842 The RRMSE value at dipole order with cloud penetration= 0.12861 ****************************************************** 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.