60 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 10.667800 0.000000 0.000000 }, { -2.934179 10.256342 0.000000 }, { -2.934179 -3.891314 9.489479 }] Cd 7.674788 -0.216532 6.789153 1.056455 Cd 4.007286 9.129102 2.375501 1.056452 Cd -2.319130 3.504581 9.347801 1.056451 Cd -2.875346 6.581560 2.700326 1.056456 Cd 0.792156 -2.764074 7.113978 1.056451 Cd 7.118572 2.860447 0.141678 1.056451 H 1.763950 3.141526 1.290569 0.176897 H 0.428764 2.745952 0.576960 0.183002 H -0.483097 1.696509 3.396285 0.176897 H -0.606346 0.272499 2.759540 0.183001 H 2.535183 0.222799 2.858231 0.176897 H 2.522109 0.090865 1.299110 0.183001 H 3.035492 3.223502 8.198910 0.176898 H 4.370678 3.619076 8.912519 0.183002 H 5.282539 4.668519 6.093194 0.176897 H 5.405788 6.092529 6.729939 0.183001 H 2.264259 6.142229 6.631248 0.176898 H 2.277333 6.274163 8.190369 0.183001 C -0.871215 -1.404406 8.869816 0.681513 C 1.274920 3.204600 0.456444 -0.496520 C 0.996517 4.659014 0.173657 0.696739 C 8.642010 1.566178 2.065860 0.681512 C -1.113588 1.007486 3.138171 -0.496520 C -1.819093 0.516080 4.376548 0.696739 C -1.110609 8.670977 2.232874 0.681513 C 2.730332 -0.377157 2.122796 -0.496520 C 4.205223 -0.689022 2.137980 0.696739 C 5.670657 7.769434 0.619663 0.681513 C 3.524522 3.160428 9.033035 -0.496520 C 3.802925 1.706014 9.315822 0.696739 C -3.842568 4.798850 7.423619 0.681512 C 5.913030 5.357542 6.351308 -0.496520 C 6.618535 5.848948 5.112931 0.696738 C 5.910051 -2.305949 7.256605 0.681513 C 2.069110 6.742185 7.366683 -0.496520 C 0.594219 7.054050 7.351499 0.696739 O -1.318847 -1.471764 7.695967 -0.608778 O 0.200503 -1.949616 9.183918 -0.543354 O -2.554864 1.097956 8.612651 -0.600747 O 1.372687 5.518658 1.001140 -0.545204 O 7.745511 0.844113 1.558172 -0.608778 O 8.825518 2.733390 1.680587 -0.543354 O 7.963547 -0.379112 4.283551 -0.600747 O -1.500050 0.998615 5.485868 -0.545205 O -1.052249 7.755209 1.372179 -0.608778 O -1.929567 8.627556 3.166639 -0.543354 O 1.758324 8.786053 1.274437 -0.600747 O 4.928245 -0.150335 3.005318 -0.545204 O 6.118289 7.836792 1.793512 -0.608778 O 4.598939 8.314644 0.305561 -0.543354 O 7.354306 5.267072 0.876828 -0.600747 O 3.426755 0.846370 8.488339 -0.545203 O -2.946069 5.520915 7.931307 -0.608778 O -4.026076 3.631638 7.808892 -0.543354 O -3.164105 6.744140 5.205928 -0.600747 O 6.299492 5.366413 4.003611 -0.545205 O 5.851691 -1.390181 8.117300 -0.608778 O 6.729009 -2.262528 6.322840 -0.543354 O 3.041118 -2.421025 8.215042 -0.600746 O -0.128803 6.515363 6.484161 -0.545204 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 7.674788 -0.216532 6.789153 1.056455 126.665049 0.33443266E+04 0.11918145E+06 19.187656 17.928454 0.890988 2.026227 0.997876 73.127360 190.335814 0.476868 0.360419 -1.212198 0.008210 0.019136 0.008007 0.022310 -0.098425 -0.001085 0.024210 -0.015588 -0.208484 -0.083559 -0.051607 0.135166 20.394151 17.275720 2.677158 -1.546414 18.223589 -2.194237 25.683144 -0.000003 2 Cd 4.007286 9.129102 2.375501 1.056452 126.665393 0.33443395E+04 0.11918203E+06 19.187691 17.928488 0.891005 2.026231 0.997875 73.127493 190.336299 0.476867 0.360419 -1.212197 -0.002115 0.007930 0.020743 0.022307 0.005110 0.003925 -0.094030 -0.121025 0.130245 -0.083560 -0.051610 0.135171 20.394185 26.772467 0.270342 0.495401 16.653179 2.107853 17.756908 -0.000003 3 Cd -2.319130 3.504581 9.347801 1.056451 126.665418 0.33443410E+04 0.11918210E+06 19.187690 17.928490 0.891006 2.026231 0.997875 73.127493 190.336280 0.476867 0.360419 -1.212198 0.016141 0.002418 0.015206 0.022307 0.051941 -0.064531 -0.011994 0.160299 -0.079643 -0.083560 -0.051611 0.135171 20.394183 16.736017 -2.515475 1.695132 26.154612 0.940609 18.291921 -0.000002 4 Cd -2.875346 6.581560 2.700326 1.056456 126.665018 0.33443257E+04 0.11918141E+06 19.187653 17.928451 0.890988 2.026227 0.997876 73.127352 190.335782 0.476868 0.360419 -1.212198 -0.008210 -0.019136 -0.008007 0.022310 -0.098425 -0.001086 0.024210 -0.015588 -0.208484 -0.083559 -0.051607 0.135166 20.394147 17.275718 2.677157 -1.546415 18.223585 -2.194238 25.683140 -0.000003 5 Cd 0.792156 -2.764074 7.113978 1.056451 126.665392 0.33443394E+04 0.11918203E+06 19.187691 17.928488 0.891004 2.026231 0.997875 73.127492 190.336298 0.476867 0.360419 -1.212197 0.002115 -0.007929 -0.020743 0.022307 0.005111 0.003925 -0.094030 -0.121026 0.130245 -0.083560 -0.051610 0.135171 20.394185 26.772470 0.270341 0.495400 16.653180 2.107853 17.756907 -0.000003 6 Cd 7.118572 2.860447 0.141678 1.056451 126.665370 0.33443395E+04 0.11918203E+06 19.187686 17.928486 0.891006 2.026231 0.997875 73.127481 190.336235 0.476867 0.360419 -1.212198 -0.016141 -0.002418 -0.015206 0.022307 0.051941 -0.064531 -0.011994 0.160299 -0.079644 -0.083559 -0.051611 0.135171 20.394178 16.736013 -2.515475 1.695131 26.154603 0.940609 18.291917 -0.000002 7 H 1.763950 3.141526 1.290569 0.176897 1.013739 0.77102390E+01 0.74439131E+02 1.645786 1.607322 -0.913818 2.476921 0.999307 3.099278 8.396580 0.504898 1.256519 -0.717529 0.013213 0.001829 0.018608 0.022895 -0.000878 0.004746 -0.000398 0.002710 0.016389 -0.004591 -0.003349 0.007940 1.650079 1.587917 -0.056891 0.274853 1.502901 -0.057838 1.859418 0.000003 8 H 0.428764 2.745952 0.576960 0.183002 0.856858 0.62695918E+01 0.58672296E+02 1.572648 1.525578 -1.055444 2.403627 0.998072 3.355583 9.571254 0.470166 1.392069 -0.685171 -0.018227 -0.010048 0.003972 0.021189 0.003976 0.001342 -0.000732 -0.008589 -0.017076 -0.006377 -0.002324 0.008701 1.598179 1.932768 0.314395 -0.139735 1.513216 -0.081100 1.348553 0.000001 9 H -0.483097 1.696509 3.396285 0.176897 1.013740 0.77102498E+01 0.74439261E+02 1.645788 1.607323 -0.913819 2.476920 0.999307 3.099279 8.396584 0.504898 1.256519 -0.717529 0.012251 0.017248 0.008753 0.022895 0.005528 0.002679 0.001794 -0.000122 -0.008974 -0.004591 -0.003349 0.007940 1.650080 1.683064 0.303108 0.066522 1.753559 0.072746 1.513616 0.000004 10 H -0.606346 0.272499 2.759540 0.183001 0.856858 0.62695909E+01 0.58672285E+02 1.572648 1.525578 -1.055445 2.403627 0.998072 3.355582 9.571251 0.470166 1.392069 -0.685171 0.012212 -0.015465 -0.007790 0.021189 -0.000724 -0.005984 0.002644 -0.001315 0.014338 -0.006377 -0.002324 0.008701 1.598179 1.598756 -0.344126 -0.176525 1.763207 0.196914 1.432575 0.000001 11 H 2.535183 0.222799 2.858231 0.176897 1.013738 0.77102283E+01 0.74438996E+02 1.645785 1.607320 -0.913818 2.476921 0.999307 3.099275 8.396568 0.504898 1.256519 -0.717529 -0.001875 0.012206 0.019279 0.022895 -0.001007 -0.001993 0.005807 -0.004673 0.006485 -0.004591 -0.003349 0.007940 1.650077 1.539420 -0.094546 -0.115254 1.640721 0.284974 1.770091 0.000004 12 H 2.522109 0.090865 1.299110 0.183001 0.856858 0.62695865E+01 0.58672238E+02 1.572647 1.525577 -1.055445 2.403627 0.998072 3.355583 9.571255 0.470166 1.392069 -0.685171 -0.004647 0.011373 -0.017264 0.021189 -0.003135 0.004816 -0.001680 0.009837 0.003184 -0.006377 -0.002324 0.008701 1.598179 1.378679 -0.095724 0.129223 1.561998 -0.363862 1.853861 0.000001 13 H 3.035492 3.223502 8.198910 0.176898 1.013738 0.77102320E+01 0.74439045E+02 1.645785 1.607321 -0.913818 2.476921 0.999307 3.099277 8.396576 0.504898 1.256519 -0.717529 -0.013213 -0.001829 -0.018608 0.022895 -0.000878 0.004746 -0.000398 0.002710 0.016389 -0.004591 -0.003349 0.007940 1.650078 1.587916 -0.056891 0.274853 1.502900 -0.057838 1.859417 0.000003 14 H 4.370678 3.619076 8.912519 0.183002 0.856858 0.62695876E+01 0.58672248E+02 1.572647 1.525577 -1.055445 2.403627 0.998072 3.355582 9.571251 0.470166 1.392069 -0.685171 0.018227 0.010048 -0.003972 0.021189 0.003976 0.001342 -0.000732 -0.008589 -0.017076 -0.006377 -0.002324 0.008701 1.598179 1.932768 0.314395 -0.139735 1.513216 -0.081100 1.348553 0.000001 15 H 5.282539 4.668519 6.093194 0.176897 1.013739 0.77102446E+01 0.74439198E+02 1.645787 1.607323 -0.913819 2.476920 0.999307 3.099278 8.396581 0.504898 1.256519 -0.717529 -0.012251 -0.017248 -0.008753 0.022895 0.005528 0.002679 0.001794 -0.000122 -0.008974 -0.004591 -0.003349 0.007940 1.650079 1.683064 0.303107 0.066522 1.753559 0.072746 1.513616 0.000004 16 H 5.405788 6.092529 6.729939 0.183001 0.856859 0.62695938E+01 0.58672319E+02 1.572648 1.525578 -1.055445 2.403627 0.998072 3.355583 9.571254 0.470166 1.392069 -0.685171 -0.012212 0.015465 0.007790 0.021189 -0.000724 -0.005984 0.002644 -0.001315 0.014338 -0.006377 -0.002324 0.008701 1.598180 1.598757 -0.344126 -0.176525 1.763207 0.196914 1.432576 0.000001 17 H 2.264259 6.142229 6.631248 0.176898 1.013738 0.77102344E+01 0.74439077E+02 1.645786 1.607322 -0.913818 2.476921 0.999307 3.099276 8.396575 0.504898 1.256519 -0.717529 0.001875 -0.012206 -0.019279 0.022895 -0.001007 -0.001993 0.005807 -0.004673 0.006485 -0.004591 -0.003349 0.007940 1.650078 1.539421 -0.094547 -0.115254 1.640722 0.284974 1.770092 0.000004 18 H 2.277333 6.274163 8.190369 0.183001 0.856858 0.62695859E+01 0.58672231E+02 1.572648 1.525578 -1.055445 2.403626 0.998072 3.355583 9.571256 0.470166 1.392070 -0.685171 0.004647 -0.011373 0.017264 0.021189 -0.003135 0.004816 -0.001680 0.009837 0.003184 -0.006377 -0.002324 0.008701 1.598179 1.378679 -0.095724 0.129223 1.561998 -0.363862 1.853861 0.000001 19 C -0.871215 -1.404406 8.869816 0.681513 19.544098 0.22764613E+03 0.45984096E+04 6.687608 5.361222 0.143031 2.116713 0.999355 21.094288 58.077068 0.640413 0.473477 -1.020332 0.003647 -0.006252 -0.009644 0.012058 0.067745 -0.020649 -0.022561 -0.084863 -0.111064 -0.063813 -0.040888 0.104701 7.415281 8.154490 -3.104115 0.088221 6.367933 1.179832 7.723422 0.000013 20 C 1.274920 3.204600 0.456444 -0.496520 32.805626 0.51283087E+03 0.12531347E+05 8.784327 7.395919 -0.198501 1.922721 0.996936 31.745221 92.232346 0.626673 0.399983 -1.077849 0.008411 0.014167 -0.008780 0.018669 0.007019 0.005730 0.000054 0.004368 0.012380 -0.010278 0.000621 0.009657 9.764245 8.519258 -2.271683 -1.233163 12.641364 0.830253 8.132113 0.000009 21 C 0.996517 4.659014 0.173657 0.696739 20.084555 0.23236366E+03 0.47276949E+04 6.931408 5.491123 0.091198 2.106417 0.999729 21.095674 58.689768 0.618642 0.486615 -1.011260 -0.012677 0.007422 0.000495 0.014698 -0.000831 -0.064305 -0.017055 0.123160 -0.054621 -0.067849 -0.036890 0.104739 7.806987 4.902759 -0.849390 1.512939 11.666552 0.905630 6.851652 0.000015 22 C 8.642010 1.566178 2.065860 0.681512 19.544107 0.22764630E+03 0.45984137E+04 6.687611 5.361224 0.143033 2.116713 0.999355 21.094285 58.077058 0.640413 0.473477 -1.020332 -0.007301 0.001704 -0.009444 0.012058 -0.033575 -0.063594 0.038852 0.061688 0.093004 -0.063813 -0.040888 0.104701 7.415285 6.143962 0.684159 2.045979 8.710500 -2.367105 7.391392 0.000013 23 C -1.113588 1.007486 3.138171 -0.496520 32.805626 0.51283062E+03 0.12531339E+05 8.784325 7.395916 -0.198501 1.922721 0.996936 31.745217 92.232326 0.626673 0.399983 -1.077849 -0.015291 0.004374 0.009776 0.018669 0.002969 0.000479 0.009153 -0.000447 -0.009011 -0.010278 0.000621 0.009657 9.764245 8.370184 -0.321714 -0.246648 8.347378 -2.743351 12.575172 0.000008 24 C -1.819093 0.516080 4.376548 0.696739 20.084560 0.23236363E+03 0.47276940E+04 6.931406 5.491121 0.091198 2.106417 0.999729 21.095684 58.689787 0.618643 0.486615 -1.011260 0.001220 -0.012837 0.007055 0.014698 -0.071871 0.006811 -0.024227 -0.006866 -0.178551 -0.067849 -0.036890 0.104739 7.806985 5.846376 1.992035 -0.946716 5.965308 -0.491204 11.609273 0.000015 25 C -1.110609 8.670977 2.232874 0.681513 19.544144 0.22764686E+03 0.45984281E+04 6.687624 5.361236 0.143031 2.116712 0.999355 21.094290 58.077090 0.640411 0.473478 -1.020331 -0.007014 -0.009601 -0.002006 0.012058 -0.045143 0.067884 -0.037986 0.029453 -0.023799 -0.063812 -0.040889 0.104701 7.415299 8.144825 2.205845 -2.453426 7.242332 0.763912 6.858739 0.000013 26 C 2.730332 -0.377157 2.122796 -0.496520 32.805614 0.51283059E+03 0.12531339E+05 8.784324 7.395917 -0.198500 1.922721 0.996936 31.745220 92.232348 0.626673 0.399983 -1.077849 0.011307 -0.012670 0.007756 0.018669 -0.003232 0.003865 0.004152 -0.007787 0.022413 -0.010278 0.000620 0.009658 9.764241 13.530964 1.370267 -0.343708 8.731837 -0.505266 7.029922 0.000009 27 C 4.205223 -0.689022 2.137980 0.696739 20.084559 0.23236364E+03 0.47276945E+04 6.931409 5.491123 0.091199 2.106418 0.999729 21.095677 58.689778 0.618642 0.486615 -1.011260 0.010623 0.004308 -0.009200 0.014698 0.013817 -0.030296 -0.075145 -0.082603 0.008512 -0.067849 -0.036890 0.104739 7.806988 11.604087 0.015465 1.160386 5.383992 1.875398 6.432886 0.000015 28 C 5.670657 7.769434 0.619663 0.681513 19.544096 0.22764611E+03 0.45984093E+04 6.687608 5.361222 0.143032 2.116713 0.999355 21.094287 58.077065 0.640413 0.473477 -1.020332 -0.003647 0.006253 0.009644 0.012058 0.067745 -0.020649 -0.022561 -0.084863 -0.111064 -0.063813 -0.040888 0.104701 7.415281 8.154489 -3.104115 0.088221 6.367933 1.179832 7.723421 0.000013 29 C 3.524522 3.160428 9.033035 -0.496520 32.805626 0.51283087E+03 0.12531347E+05 8.784327 7.395919 -0.198501 1.922721 0.996936 31.745219 92.232337 0.626673 0.399983 -1.077849 -0.008411 -0.014166 0.008780 0.018669 0.007019 0.005730 0.000054 0.004368 0.012380 -0.010278 0.000621 0.009657 9.764245 8.519258 -2.271683 -1.233163 12.641364 0.830253 8.132113 0.000008 30 C 3.802925 1.706014 9.315822 0.696739 20.084561 0.23236375E+03 0.47276971E+04 6.931409 5.491124 0.091198 2.106418 0.999729 21.095677 58.689773 0.618642 0.486615 -1.011260 0.012677 -0.007422 -0.000495 0.014698 -0.000831 -0.064305 -0.017055 0.123160 -0.054621 -0.067849 -0.036890 0.104739 7.806988 4.902759 -0.849390 1.512939 11.666553 0.905630 6.851652 0.000015 31 C -3.842568 4.798850 7.423619 0.681512 19.544110 0.22764633E+03 0.45984145E+04 6.687611 5.361224 0.143033 2.116713 0.999355 21.094287 58.077062 0.640413 0.473477 -1.020332 0.007301 -0.001704 0.009444 0.012058 -0.033575 -0.063594 0.038852 0.061688 0.093004 -0.063813 -0.040888 0.104701 7.415285 6.143962 0.684159 2.045979 8.710500 -2.367106 7.391392 0.000013 32 C 5.913030 5.357542 6.351308 -0.496520 32.805633 0.51283077E+03 0.12531344E+05 8.784327 7.395918 -0.198501 1.922721 0.996936 31.745222 92.232350 0.626673 0.399983 -1.077849 0.015292 -0.004374 -0.009776 0.018669 0.002969 0.000479 0.009153 -0.000447 -0.009011 -0.010278 0.000621 0.009657 9.764247 8.370186 -0.321715 -0.246648 8.347380 -2.743352 12.575175 0.000009 33 C 6.618535 5.848948 5.112931 0.696738 20.084561 0.23236365E+03 0.47276945E+04 6.931407 5.491121 0.091197 2.106417 0.999729 21.095685 58.689795 0.618642 0.486615 -1.011260 -0.001220 0.012836 -0.007055 0.014698 -0.071871 0.006811 -0.024227 -0.006866 -0.178551 -0.067849 -0.036890 0.104739 7.806987 5.846377 1.992036 -0.946716 5.965309 -0.491204 11.609275 0.000015 34 C 5.910051 -2.305949 7.256605 0.681513 19.544145 0.22764688E+03 0.45984284E+04 6.687624 5.361235 0.143031 2.116712 0.999355 21.094291 58.077091 0.640411 0.473477 -1.020331 0.007014 0.009601 0.002006 0.012058 -0.045143 0.067884 -0.037986 0.029453 -0.023799 -0.063812 -0.040889 0.104701 7.415299 8.144825 2.205846 -2.453426 7.242332 0.763912 6.858738 0.000013 35 C 2.069110 6.742185 7.366683 -0.496520 32.805624 0.51283075E+03 0.12531344E+05 8.784327 7.395920 -0.198501 1.922721 0.996936 31.745227 92.232388 0.626673 0.399983 -1.077849 -0.011307 0.012670 -0.007756 0.018669 -0.003232 0.003865 0.004152 -0.007787 0.022413 -0.010278 0.000621 0.009657 9.764245 13.530971 1.370268 -0.343708 8.731840 -0.505266 7.029925 0.000008 36 C 0.594219 7.054050 7.351499 0.696739 20.084562 0.23236368E+03 0.47276956E+04 6.931410 5.491123 0.091199 2.106418 0.999729 21.095680 58.689792 0.618642 0.486615 -1.011260 -0.010623 -0.004308 0.009200 0.014698 0.013817 -0.030296 -0.075145 -0.082603 0.008512 -0.067849 -0.036890 0.104739 7.806990 11.604090 0.015465 1.160386 5.383992 1.875398 6.432887 0.000015 37 O -1.318847 -1.471764 7.695967 -0.608778 35.359714 0.60532692E+03 0.14953848E+05 8.429243 7.587062 0.361247 2.157387 0.995809 28.270486 74.744559 0.695272 0.356606 -1.143630 -0.013989 -0.002435 0.011147 0.018052 0.039250 0.038084 -0.012431 -0.042262 0.116581 -0.077242 0.022813 0.054428 8.834221 8.451550 -1.683073 2.595861 6.851870 0.201400 11.199244 0.000009 38 O 0.200503 -1.949616 9.183918 -0.543354 30.574864 0.46079549E+03 0.10611358E+05 7.593985 6.529354 0.891515 2.353032 0.998714 26.436316 67.038338 0.766619 0.346947 -1.153843 -0.000564 -0.009039 0.004359 0.010051 -0.018841 -0.005631 -0.026834 0.000366 -0.218636 -0.079953 0.022774 0.057179 8.290061 11.142659 -3.651947 0.828842 7.580665 -0.432872 6.146858 0.000005 39 O -2.554864 1.097956 8.612651 -0.600747 35.240283 0.59259640E+03 0.14564017E+05 8.440326 7.505131 0.445901 2.188705 0.996401 28.095569 74.128014 0.699190 0.356442 -1.143585 -0.015776 -0.012107 0.010328 0.022408 -0.022333 0.005140 -0.020939 0.100982 0.105197 -0.076158 0.028854 0.047304 8.927524 6.765468 -1.173037 2.417715 9.558202 0.219098 10.458901 0.000006 40 O 1.372687 5.518658 1.001140 -0.545204 27.695193 0.40816686E+03 0.91252391E+04 7.067059 6.079068 0.887825 2.341512 0.999288 26.434852 66.204615 0.806923 0.339522 -1.159269 -0.007380 -0.008642 0.010637 0.015566 0.025508 -0.026956 0.051771 -0.013688 -0.078892 -0.076094 0.021305 0.054788 7.705738 5.291758 0.763804 1.149958 10.727434 3.087898 7.098021 0.000003 41 O 7.745511 0.844113 1.558172 -0.608778 35.359721 0.60532740E+03 0.14953863E+05 8.429246 7.587066 0.361238 2.157384 0.995810 28.270484 74.744559 0.695271 0.356606 -1.143630 0.014652 -0.010359 0.001976 0.018052 0.039162 -0.009933 0.049959 0.048751 -0.005033 -0.077241 0.022813 0.054428 8.834223 8.674232 3.104042 1.762544 10.209367 -0.091065 7.619071 0.000009 42 O 8.825518 2.733390 1.680587 -0.543354 30.574857 0.46079544E+03 0.10611356E+05 7.593984 6.529354 0.891515 2.353032 0.998714 26.436312 67.038325 0.766619 0.346947 -1.153843 0.007330 0.001510 -0.006709 0.010051 -0.018176 -0.049822 -0.034607 -0.065662 0.005123 -0.079953 0.022774 0.057179 8.290059 5.858111 0.640608 0.062605 11.941707 -3.169449 7.070359 0.000005 43 O 7.963547 -0.379112 4.283551 -0.600747 35.240290 0.59259649E+03 0.14564020E+05 8.440327 7.505132 0.445897 2.188703 0.996400 28.095575 74.128037 0.699190 0.356442 -1.143585 0.017943 -0.011276 -0.007285 0.022409 0.011748 0.025604 -0.012138 -0.012323 -0.203654 -0.076158 0.028853 0.047304 8.927525 8.498989 3.177934 0.500210 8.441904 -0.031672 9.841682 0.000007 44 O -1.500050 0.998615 5.485868 -0.545205 27.695264 0.40816807E+03 0.91252733E+04 7.067072 6.079077 0.887795 2.341504 0.999288 26.434880 66.204717 0.806922 0.339522 -1.159269 0.014644 -0.003485 -0.003966 0.015567 -0.045852 0.016143 0.018534 -0.016241 0.149013 -0.076093 0.021307 0.054786 7.705753 5.030925 0.699564 0.574791 5.713385 1.353292 12.372949 0.000002 45 O -1.052249 7.755209 1.372179 -0.608778 35.359716 0.60532757E+03 0.14953869E+05 8.429244 7.587067 0.361238 2.157383 0.995810 28.270502 74.744628 0.695271 0.356606 -1.143630 0.001507 0.015671 -0.008835 0.018053 -0.037629 0.032652 0.043110 -0.029824 0.044057 -0.077242 0.022813 0.054429 8.834220 7.863037 0.221005 -1.910420 8.867078 3.136165 9.772545 0.000009 46 O -1.929567 8.627556 3.166639 -0.543354 30.574167 0.46078256E+03 0.10610974E+05 7.593826 6.529225 0.891510 2.353030 0.998714 26.436170 67.037457 0.766634 0.346943 -1.153848 -0.008535 0.005183 -0.001148 0.010051 -0.016334 -0.024085 -0.044043 0.095822 0.009972 -0.079954 0.022774 0.057180 8.289882 9.781371 0.937288 -3.983454 6.073175 -0.498425 9.015101 0.000005 47 O 1.758324 8.786053 1.274437 -0.600747 35.240264 0.59259603E+03 0.14564006E+05 8.440323 7.505130 0.445896 2.188703 0.996400 28.095558 74.127983 0.699190 0.356442 -1.143585 -0.007302 0.016574 -0.013196 0.022408 -0.002612 -0.050418 0.006986 -0.081108 0.048114 -0.076158 0.028853 0.047305 8.927522 9.967324 -0.322853 -0.410198 8.194084 3.138320 8.621157 0.000007 48 O 4.928245 -0.150335 3.005318 -0.545204 27.695201 0.40816696E+03 0.91252420E+04 7.067061 6.079069 0.887824 2.341512 0.999288 26.434854 66.204625 0.806923 0.339522 -1.159269 -0.006279 0.013436 -0.004729 0.015566 0.043325 0.045076 -0.024859 0.016782 0.017549 -0.076094 0.021305 0.054788 7.705740 9.912251 1.662866 2.936087 5.582848 1.740018 7.622121 0.000002 49 O 6.118289 7.836792 1.793512 -0.608778 35.359710 0.60532683E+03 0.14953846E+05 8.429243 7.587061 0.361247 2.157387 0.995809 28.270484 74.744552 0.695272 0.356606 -1.143630 0.013989 0.002436 -0.011147 0.018052 0.039250 0.038084 -0.012431 -0.042262 0.116581 -0.077242 0.022813 0.054428 8.834221 8.451549 -1.683073 2.595861 6.851869 0.201399 11.199243 0.000009 50 O 4.598939 8.314644 0.305561 -0.543354 30.574860 0.46079541E+03 0.10611355E+05 7.593984 6.529354 0.891515 2.353032 0.998714 26.436313 67.038329 0.766619 0.346947 -1.153843 0.000565 0.009039 -0.004359 0.010051 -0.018841 -0.005631 -0.026834 0.000366 -0.218636 -0.079953 0.022774 0.057179 8.290060 11.142658 -3.651946 0.828843 7.580664 -0.432872 6.146857 0.000005 51 O 7.354306 5.267072 0.876828 -0.600747 35.240266 0.59259605E+03 0.14564006E+05 8.440323 7.505129 0.445901 2.188705 0.996401 28.095562 74.127987 0.699190 0.356442 -1.143586 0.015776 0.012107 -0.010328 0.022408 -0.022333 0.005140 -0.020939 0.100982 0.105197 -0.076158 0.028854 0.047304 8.927521 6.765466 -1.173037 2.417714 9.558198 0.219098 10.458898 0.000007 52 O 3.426755 0.846370 8.488339 -0.545203 27.695172 0.40816649E+03 0.91252288E+04 7.067055 6.079065 0.887825 2.341513 0.999288 26.434844 66.204585 0.806923 0.339522 -1.159269 0.007380 0.008642 -0.010637 0.015566 0.025508 -0.026956 0.051771 -0.013688 -0.078892 -0.076094 0.021305 0.054788 7.705733 5.291755 0.763804 1.149957 10.727427 3.087896 7.098017 0.000002 53 O -2.946069 5.520915 7.931307 -0.608778 35.359726 0.60532750E+03 0.14953866E+05 8.429246 7.587066 0.361238 2.157384 0.995810 28.270486 74.744566 0.695271 0.356606 -1.143630 -0.014652 0.010359 -0.001976 0.018052 0.039162 -0.009933 0.049959 0.048751 -0.005033 -0.077241 0.022813 0.054428 8.834224 8.674232 3.104042 1.762544 10.209368 -0.091065 7.619072 0.000009 54 O -4.026076 3.631638 7.808892 -0.543354 30.574856 0.46079543E+03 0.10611356E+05 7.593983 6.529354 0.891515 2.353032 0.998714 26.436312 67.038324 0.766619 0.346947 -1.153843 -0.007330 -0.001510 0.006709 0.010051 -0.018176 -0.049823 -0.034607 -0.065662 0.005123 -0.079953 0.022774 0.057179 8.290059 5.858111 0.640608 0.062605 11.941707 -3.169450 7.070359 0.000005 55 O -3.164105 6.744140 5.205928 -0.600747 35.240282 0.59259633E+03 0.14564015E+05 8.440326 7.505131 0.445897 2.188704 0.996400 28.095571 74.128024 0.699190 0.356442 -1.143585 -0.017942 0.011276 0.007285 0.022409 0.011748 0.025604 -0.012138 -0.012323 -0.203654 -0.076158 0.028853 0.047304 8.927523 8.498988 3.177934 0.500210 8.441903 -0.031672 9.841680 0.000007 56 O 6.299492 5.366413 4.003611 -0.545205 27.695261 0.40816801E+03 0.91252714E+04 7.067071 6.079077 0.887795 2.341504 0.999288 26.434880 66.204714 0.806922 0.339522 -1.159269 -0.014644 0.003484 0.003966 0.015567 -0.045852 0.016143 0.018534 -0.016241 0.149014 -0.076093 0.021307 0.054786 7.705752 5.030924 0.699564 0.574791 5.713384 1.353292 12.372947 0.000002 57 O 5.851691 -1.390181 8.117300 -0.608778 35.359715 0.60532755E+03 0.14953869E+05 8.429245 7.587067 0.361238 2.157383 0.995810 28.270501 74.744627 0.695271 0.356606 -1.143630 -0.001507 -0.015671 0.008835 0.018053 -0.037629 0.032652 0.043110 -0.029824 0.044057 -0.077242 0.022813 0.054429 8.834220 7.863037 0.221006 -1.910420 8.867078 3.136165 9.772545 0.000009 58 O 6.729009 -2.262528 6.322840 -0.543354 30.574170 0.46078262E+03 0.10610976E+05 7.593827 6.529226 0.891510 2.353030 0.998714 26.436170 67.037460 0.766634 0.346943 -1.153848 0.008535 -0.005183 0.001148 0.010051 -0.016334 -0.024085 -0.044043 0.095822 0.009972 -0.079954 0.022774 0.057180 8.289883 9.781373 0.937288 -3.983455 6.073175 -0.498426 9.015102 0.000005 59 O 3.041118 -2.421025 8.215042 -0.600746 35.240247 0.59259567E+03 0.14563995E+05 8.440320 7.505127 0.445897 2.188704 0.996400 28.095551 74.127955 0.699190 0.356442 -1.143585 0.007301 -0.016574 0.013196 0.022408 -0.002612 -0.050418 0.006986 -0.081109 0.048114 -0.076158 0.028853 0.047305 8.927518 9.967320 -0.322854 -0.410199 8.194081 3.138319 8.621154 0.000007 60 O -0.128803 6.515363 6.484161 -0.545204 27.695222 0.40816734E+03 0.91252530E+04 7.067066 6.079072 0.887822 2.341511 0.999288 26.434858 66.204650 0.806922 0.339522 -1.159269 0.006279 -0.013436 0.004729 0.015566 0.043325 0.045076 -0.024859 0.016783 0.017549 -0.076094 0.021305 0.054788 7.705746 9.912259 1.662868 2.936090 5.582852 1.740019 7.622126 0.000002 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000369 The total net atomic charge of the unit cell is -0.000001 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= 19285 The rms potential error without charges in kcal/mol is= 3.54057 The rms potential error with partial charges in kcal/mol is= 0.60909 The RRMSE value at monopole order= 0.17203 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.57487 The RRMSE value at monopole order with cloud penetration is= 0.16237 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 1.11556 The RRMSE value at dipole order= 0.31508 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 1.07757 The RRMSE value at dipole order with cloud penetration= 0.30435 ****************************************************** 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.