132 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 10.179200 0.000000 0.000000 }, { -3.914754 10.735290 0.000000 }, { 0.000000 0.000000 17.519300 }] Tb -0.605690 1.950710 8.886665 2.003644 Tb 8.827513 3.416935 0.127015 2.003644 Tb 6.870136 8.784580 8.632635 2.003644 Tb -2.563067 7.318355 17.392285 2.003644 H 8.077841 3.261381 14.297501 0.138548 H -1.458553 6.819056 12.550827 0.139097 H 7.871958 2.310234 12.219712 0.134072 H -1.556852 5.790615 10.494061 0.124266 H 0.658513 10.314467 6.871069 0.141614 H 3.753007 3.087469 8.603728 0.148675 H 6.773170 0.287706 6.560978 0.136684 H 5.980000 3.699381 8.370722 0.132717 H 0.143982 2.106264 5.537851 0.138548 H 5.765622 9.283879 3.791177 0.139097 H 0.349865 3.057411 3.460062 0.134072 H 5.863921 10.312320 1.734411 0.124266 H 3.648556 5.788468 15.630719 0.141614 H 4.468816 2.280176 17.363378 0.148675 H 1.448653 5.079939 15.320628 0.136684 H 2.241823 1.668264 17.130372 0.132717 H -1.813395 7.473909 3.221799 0.138548 H 7.722999 3.916234 4.968473 0.139097 H -1.607512 8.425056 5.299588 0.134072 H 7.821298 4.944675 7.025239 0.124266 H 5.605933 0.420823 10.648231 0.141614 H 2.511439 7.647821 8.915572 0.148675 H -0.508724 10.447584 10.958322 0.136684 H 0.284446 7.035909 9.148578 0.132717 H 6.120464 8.629026 11.981449 0.138548 H 0.498824 1.451411 13.728123 0.139097 H 5.914581 7.677879 14.059238 0.134072 H 0.400525 0.422970 15.784889 0.124266 H 2.615890 4.946822 1.888581 0.141614 H 1.795630 8.455114 0.155922 0.148675 H 4.815793 5.655351 2.198672 0.136684 H 4.022623 9.067026 0.388928 0.132717 C -1.725043 5.816380 15.008784 0.621769 C -1.765545 5.148645 13.652790 -0.006740 C 8.167356 3.786337 13.535411 -0.114766 C -1.613226 5.903336 12.494765 -0.119448 C 8.056855 3.218440 12.295045 -0.026815 C -1.692407 5.291424 11.268414 -0.011947 C 2.518044 0.774014 8.092165 0.628365 C 3.923962 1.245294 7.803096 -0.004393 C 4.838969 0.416529 7.175905 -0.133281 C 4.356929 2.494881 8.218304 -0.108097 C 6.162278 0.835206 6.998960 -0.036746 C 5.687362 2.871690 8.064134 -0.022771 C 6.032112 10.286555 6.249134 0.621769 C 9.987368 0.219000 4.893140 -0.006740 C 0.054467 1.581308 4.775761 -0.114766 C 5.920295 10.199599 3.735115 -0.119448 C 0.164968 2.149205 3.535395 -0.026815 C 9.914230 0.076221 2.508764 -0.011947 C 5.703779 4.593631 16.851815 0.628365 C 4.297861 4.122351 16.562746 -0.004393 C 3.382854 4.951116 15.935555 -0.133281 C 3.864894 2.872764 16.977954 -0.108097 C 2.059545 4.532439 15.758610 -0.036747 C 2.534461 2.495955 16.823784 -0.022771 C 7.989489 4.918910 2.510516 0.621770 C 8.029991 5.586645 3.866510 -0.006740 C -1.902910 6.948953 3.983889 -0.114766 C 7.877672 4.831954 5.024535 -0.119448 C -1.792409 7.516850 5.224255 -0.026815 C 7.956853 5.443866 6.250886 -0.011947 C 3.746402 9.961276 9.427135 0.628365 C 2.340484 9.489996 9.716204 -0.004393 C 1.425477 10.318761 10.343395 -0.133282 C 1.907517 8.240409 9.300996 -0.108097 C 0.102168 9.900084 10.520340 -0.036747 C 0.577084 7.863600 9.455166 -0.022771 C 0.232334 0.448735 11.270166 0.621769 C -3.722922 10.516290 12.626160 -0.006740 C 6.209979 9.153982 12.743539 -0.114766 C 0.344151 0.535691 13.784185 -0.119449 C 6.099478 8.586085 13.983905 -0.026815 C -3.649784 10.659069 15.010536 -0.011947 C 0.560667 6.141659 0.667485 0.628365 C 1.966585 6.612939 0.956554 -0.004393 C 2.881592 5.784174 1.583745 -0.133282 C 2.399552 7.862526 0.541346 -0.108097 C 4.204901 6.202851 1.760690 -0.036747 C 3.729985 8.239335 0.695516 -0.022771 N 8.213168 3.967763 11.170306 0.376119 N 6.543173 2.032190 7.466726 0.364336 N 0.762162 4.383219 8.190273 0.759345 N 0.008655 1.399882 2.410656 0.376119 N 1.678650 3.335455 16.226376 0.364336 N 7.459661 0.984426 16.949923 0.759345 N -1.948722 6.767527 6.348994 0.376119 N -0.278727 8.703100 10.052574 0.364336 N 5.502284 6.352071 9.329027 0.759345 N 6.255791 9.335408 15.108644 0.376119 N 4.585796 7.399835 1.292924 0.364336 N -1.195215 9.750864 0.569377 0.759345 O 8.073853 3.420263 9.980745 -0.587907 O -1.596415 5.089601 16.033663 -0.729144 O -1.935402 7.038056 15.084117 -0.601735 O 1.713600 1.645720 8.516132 -0.637435 O -1.627423 10.280114 7.918724 -0.663670 O 7.817307 2.415440 7.340587 -0.573546 O 0.606490 4.081557 9.418376 -0.542138 O 0.140505 3.678984 7.326571 -0.550007 O 1.455942 5.313969 7.916972 -0.378665 O 0.147970 1.947382 1.221095 -0.587907 O 9.818238 0.278044 7.274013 -0.729144 O 6.242471 9.064879 6.324467 -0.601735 O 6.508223 3.721925 17.275782 -0.637435 O 5.934492 5.822821 16.678374 -0.663670 O 0.404516 2.952205 16.100237 -0.573546 O 7.615333 1.286088 0.658726 -0.542138 O 8.081318 1.688661 16.086221 -0.550007 O 6.765881 0.053676 16.676622 -0.378665 O -1.809407 7.315027 7.538555 -0.587907 O 7.860861 5.645689 1.485637 -0.729144 O 8.199848 3.697234 2.435183 -0.601735 O 4.550846 9.089570 9.003168 -0.637435 O 7.891869 0.455176 9.600576 -0.663670 O -1.552861 8.319850 10.178713 -0.573546 O 5.657956 6.653733 8.100924 -0.542138 O 6.123941 7.056306 10.192729 -0.550007 O 4.808504 5.421321 9.602328 -0.378665 O 6.116476 8.787908 16.298205 -0.587907 O -3.553792 10.457246 10.245287 -0.729144 O 0.021975 1.670411 11.194833 -0.601735 O -0.243777 7.013365 0.243518 -0.637435 O 0.329954 4.912469 0.840926 -0.663670 O 5.859930 7.783085 1.419063 -0.573546 O -1.350887 9.449202 16.860574 -0.542138 O -1.816872 9.046629 1.433079 -0.550007 O -0.501435 10.681614 0.842678 -0.378666 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 Tb -0.605690 1.950710 8.886665 2.003644 158.854736 0.37928441E+04 0.13537536E+06 19.524099 16.921198 2.529253 2.509766 0.999673 76.182652 179.971818 0.606182 0.283093 -1.326731 -0.007480 -0.025520 -0.018087 0.032162 -0.024827 -0.003168 -0.002002 0.031157 0.028584 -0.034321 0.009559 0.024762 22.360771 24.010562 -1.465983 -1.623912 22.981682 0.013802 20.090069 -0.000005 2 Tb 8.827513 3.416935 0.127015 2.003644 158.854738 0.37928441E+04 0.13537537E+06 19.524097 16.921196 2.529254 2.509766 0.999673 76.182651 179.971809 0.606182 0.283093 -1.326731 0.007480 0.025521 -0.018087 0.032162 -0.024827 0.003168 0.002002 0.031157 0.028585 -0.034321 0.009559 0.024762 22.360769 24.010560 -1.465982 1.623912 22.981681 -0.013802 20.090066 -0.000005 3 Tb 6.870136 8.784580 8.632635 2.003644 158.854737 0.37928441E+04 0.13537536E+06 19.524096 16.921195 2.529254 2.509766 0.999673 76.182650 179.971803 0.606182 0.283092 -1.326731 0.007480 0.025520 0.018087 0.032162 -0.024827 -0.003168 -0.002002 0.031157 0.028584 -0.034321 0.009559 0.024762 22.360768 24.010558 -1.465982 -1.623912 22.981679 0.013802 20.090065 -0.000005 4 Tb -2.563067 7.318355 17.392285 2.003644 158.854734 0.37928440E+04 0.13537536E+06 19.524096 16.921195 2.529254 2.509766 0.999673 76.182648 179.971799 0.606182 0.283092 -1.326731 -0.007480 -0.025520 0.018088 0.032162 -0.024827 0.003168 0.002002 0.031157 0.028584 -0.034321 0.009559 0.024762 22.360768 24.010559 -1.465981 1.623911 22.981680 -0.013801 20.090064 -0.000005 5 H 8.077841 3.261381 14.297501 0.138548 0.979276 0.68256101E+01 0.65458677E+02 1.725302 1.599342 -1.315474 2.275253 0.994054 3.637664 10.615325 0.454473 1.405310 -0.681341 -0.001691 -0.021829 0.031474 0.038340 -0.000201 -0.001486 -0.000731 -0.014448 0.004092 -0.008145 0.001502 0.006644 1.790369 1.359761 0.013792 -0.062965 1.715404 -0.413082 2.295942 0.000001 6 H -1.458553 6.819056 12.550827 0.139097 1.031235 0.75161268E+01 0.72691929E+02 1.692284 1.609787 -1.081390 2.386603 0.997318 3.364171 9.367428 0.489824 1.292926 -0.706661 0.005611 0.040987 0.003999 0.041562 0.008443 0.002183 0.001598 -0.015402 -0.013644 -0.009538 -0.004461 0.013999 1.718859 1.339969 0.091418 -0.028158 2.240991 0.005648 1.575616 0.000001 7 H 7.871958 2.310234 12.219712 0.134072 1.047739 0.75749277E+01 0.73311264E+02 1.711860 1.616518 -0.910896 2.469200 0.999086 3.297422 9.147101 0.489215 1.293642 -0.707452 -0.008372 -0.047932 0.005809 0.049003 0.009287 0.001042 -0.006414 -0.031606 0.005846 -0.019654 0.000270 0.019384 1.748839 1.394169 0.110672 0.034962 2.327036 0.178381 1.525311 0.000000 8 H -1.556852 5.790615 10.494061 0.124266 1.005561 0.70414161E+01 0.68295434E+02 1.775948 1.636515 -1.380786 2.232113 0.993474 3.826262 11.358577 0.442755 1.426301 -0.676439 0.006530 0.026362 -0.034161 0.043641 0.008354 -0.003085 -0.000219 -0.007177 0.033561 -0.014918 0.003080 0.011838 1.868793 1.433100 0.102121 -0.132238 1.917288 -0.509700 2.255989 0.000001 9 H 0.658513 10.314467 6.871069 0.141614 0.976764 0.71113407E+01 0.67358962E+02 1.593708 1.536730 -0.887663 2.480861 0.999222 3.173121 8.546392 0.519263 1.245303 -0.718329 -0.013369 -0.036484 -0.013629 0.041177 -0.000127 -0.001261 0.014051 -0.009572 -0.019144 -0.015057 -0.001552 0.016609 1.603844 1.525868 0.275418 0.075830 1.904706 0.212591 1.380956 0.000000 10 H 3.753007 3.087469 8.603728 0.148675 0.984146 0.71234069E+01 0.68563221E+02 1.695674 1.610098 -1.131738 2.373087 0.996622 3.417266 9.763076 0.466288 1.364734 -0.691202 -0.030577 0.026363 0.017797 0.044121 -0.007603 -0.005479 0.005851 0.003256 0.002956 -0.008491 -0.004203 0.012694 1.715941 1.950146 -0.295318 -0.202294 1.812706 0.216940 1.384973 0.000000 11 H 6.773170 0.287706 6.560978 0.136684 0.990079 0.71019480E+01 0.67296078E+02 1.619272 1.543139 -0.809005 2.521836 0.999647 3.149012 8.503023 0.514079 1.257373 -0.716085 0.027803 -0.035373 -0.023059 0.050556 -0.002825 -0.006167 0.014157 -0.012847 -0.034332 -0.019160 -0.000937 0.020097 1.642659 1.855245 -0.303816 -0.314600 1.563606 0.207317 1.509125 0.000001 12 H 5.980000 3.699381 8.370722 0.132717 0.982983 0.68788366E+01 0.66456139E+02 1.761437 1.627709 -1.423621 2.217929 0.993222 3.811661 11.363225 0.438951 1.444342 -0.673038 0.010732 0.039662 0.016194 0.044165 0.009554 -0.003128 0.006603 -0.007811 -0.025608 -0.013990 -0.001237 0.015227 1.836108 1.636766 0.331619 0.094487 2.392305 0.306989 1.479253 0.000000 13 H 0.143982 2.106264 5.537851 0.138548 0.979276 0.68256105E+01 0.65458683E+02 1.725302 1.599342 -1.315474 2.275253 0.994054 3.637664 10.615326 0.454473 1.405311 -0.681341 0.001691 0.021829 0.031474 0.038340 -0.000201 0.001486 0.000731 -0.014448 0.004092 -0.008145 0.001502 0.006644 1.790370 1.359761 0.013792 0.062965 1.715404 0.413082 2.295943 0.000001 14 H 5.765622 9.283879 3.791177 0.139097 1.031235 0.75161252E+01 0.72691912E+02 1.692284 1.609787 -1.081390 2.386604 0.997318 3.364171 9.367429 0.489824 1.292927 -0.706661 -0.005611 -0.040987 0.003999 0.041562 0.008443 -0.002183 -0.001598 -0.015402 -0.013644 -0.009538 -0.004461 0.013999 1.718859 1.339969 0.091418 0.028158 2.240991 -0.005648 1.575616 0.000000 15 H 0.349865 3.057411 3.460062 0.134072 1.047739 0.75749266E+01 0.73311248E+02 1.711860 1.616518 -0.910896 2.469200 0.999086 3.297422 9.147100 0.489215 1.293641 -0.707452 0.008372 0.047932 0.005809 0.049003 0.009287 -0.001042 0.006414 -0.031606 0.005846 -0.019654 0.000270 0.019384 1.748838 1.394169 0.110672 -0.034962 2.327035 -0.178381 1.525311 0.000000 16 H 5.863921 10.312320 1.734411 0.124266 1.005561 0.70414161E+01 0.68295434E+02 1.775948 1.636515 -1.380786 2.232113 0.993474 3.826262 11.358577 0.442755 1.426301 -0.676439 -0.006530 -0.026362 -0.034161 0.043641 0.008354 0.003085 0.000219 -0.007177 0.033561 -0.014918 0.003080 0.011838 1.868793 1.433100 0.102121 0.132238 1.917288 0.509700 2.255989 0.000001 17 H 3.648556 5.788468 15.630719 0.141614 0.976764 0.71113381E+01 0.67358933E+02 1.593708 1.536730 -0.887662 2.480862 0.999222 3.173120 8.546390 0.519262 1.245304 -0.718329 0.013369 0.036484 -0.013629 0.041177 -0.000127 0.001261 -0.014051 -0.009572 -0.019144 -0.015057 -0.001552 0.016609 1.603844 1.525868 0.275418 -0.075830 1.904706 -0.212591 1.380956 0.000000 18 H 4.468816 2.280176 17.363378 0.148675 0.984147 0.71234110E+01 0.68563269E+02 1.695675 1.610098 -1.131738 2.373087 0.996622 3.417267 9.763079 0.466289 1.364734 -0.691202 0.030577 -0.026363 0.017797 0.044121 -0.007603 0.005479 -0.005851 0.003256 0.002956 -0.008491 -0.004203 0.012694 1.715942 1.950146 -0.295318 0.202294 1.812707 -0.216940 1.384973 0.000001 19 H 1.448653 5.079939 15.320628 0.136684 0.990079 0.71019430E+01 0.67296017E+02 1.619271 1.543139 -0.809005 2.521836 0.999647 3.149011 8.503019 0.514079 1.257373 -0.716085 -0.027803 0.035373 -0.023059 0.050556 -0.002825 0.006167 -0.014157 -0.012847 -0.034332 -0.019160 -0.000937 0.020097 1.642658 1.855244 -0.303816 0.314600 1.563606 -0.207317 1.509124 0.000001 20 H 2.241823 1.668264 17.130372 0.132717 0.982983 0.68788375E+01 0.66456148E+02 1.761437 1.627709 -1.423621 2.217929 0.993222 3.811661 11.363224 0.438951 1.444341 -0.673038 -0.010732 -0.039662 0.016194 0.044165 0.009554 0.003128 -0.006603 -0.007811 -0.025608 -0.013990 -0.001237 0.015227 1.836108 1.636766 0.331619 -0.094487 2.392305 -0.306989 1.479253 0.000000 21 H -1.813395 7.473909 3.221799 0.138548 0.979276 0.68256086E+01 0.65458656E+02 1.725301 1.599341 -1.315474 2.275253 0.994054 3.637663 10.615320 0.454473 1.405310 -0.681342 0.001691 0.021829 -0.031474 0.038340 -0.000201 -0.001486 -0.000731 -0.014448 0.004092 -0.008145 0.001502 0.006644 1.790369 1.359761 0.013792 -0.062965 1.715404 -0.413082 2.295942 0.000001 22 H 7.722999 3.916234 4.968473 0.139097 1.031235 0.75161219E+01 0.72691876E+02 1.692284 1.609787 -1.081390 2.386604 0.997318 3.364170 9.367428 0.489824 1.292928 -0.706661 -0.005611 -0.040987 -0.003999 0.041562 0.008443 0.002183 0.001598 -0.015402 -0.013644 -0.009538 -0.004461 0.013999 1.718859 1.339969 0.091419 -0.028158 2.240991 0.005648 1.575616 0.000000 23 H -1.607512 8.425056 5.299588 0.134072 1.047739 0.75749230E+01 0.73311201E+02 1.711859 1.616517 -0.910896 2.469201 0.999086 3.297421 9.147095 0.489216 1.293641 -0.707453 0.008372 0.047932 -0.005809 0.049003 0.009287 0.001042 -0.006414 -0.031606 0.005845 -0.019654 0.000270 0.019384 1.748838 1.394168 0.110672 0.034962 2.327034 0.178381 1.525310 0.000000 24 H 7.821298 4.944675 7.025239 0.124266 1.005560 0.70414135E+01 0.68295408E+02 1.775948 1.636515 -1.380786 2.232113 0.993474 3.826262 11.358580 0.442755 1.426302 -0.676439 -0.006530 -0.026362 0.034161 0.043641 0.008354 -0.003085 -0.000219 -0.007177 0.033561 -0.014918 0.003080 0.011838 1.868793 1.433100 0.102121 -0.132238 1.917289 -0.509701 2.255990 0.000001 25 H 5.605933 0.420823 10.648231 0.141614 0.976764 0.71113406E+01 0.67358965E+02 1.593709 1.536731 -0.887663 2.480862 0.999222 3.173121 8.546394 0.519262 1.245304 -0.718329 0.013369 0.036484 0.013629 0.041177 -0.000127 -0.001261 0.014051 -0.009572 -0.019144 -0.015057 -0.001552 0.016609 1.603844 1.525868 0.275418 0.075830 1.904707 0.212591 1.380957 0.000000 26 H 2.511439 7.647821 8.915572 0.148675 0.984147 0.71234115E+01 0.68563273E+02 1.695675 1.610098 -1.131738 2.373087 0.996622 3.417267 9.763078 0.466289 1.364733 -0.691202 0.030577 -0.026363 -0.017797 0.044121 -0.007603 -0.005479 0.005851 0.003256 0.002956 -0.008491 -0.004203 0.012694 1.715942 1.950146 -0.295318 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0.000001 109 O 6.508223 3.721925 17.275782 -0.637435 43.443594 0.67001398E+03 0.17035543E+05 9.888031 8.107865 0.089077 2.053121 0.997217 29.422112 79.804539 0.654747 0.367926 -1.130855 -0.057783 0.013409 -0.004747 0.059508 -0.038330 -0.024260 -0.004275 -0.050046 0.201723 -0.083045 0.011177 0.071868 11.281528 16.603414 -4.671534 2.481650 10.492043 -1.162255 6.749127 0.000001 110 O 5.934492 5.822821 16.678374 -0.663670 43.101263 0.72960729E+03 0.18971286E+05 9.868327 8.506174 -0.056903 1.997639 0.996096 30.244261 83.261841 0.633414 0.371887 -1.126575 -0.024119 -0.060128 -0.025616 0.069666 -0.002785 -0.036477 0.011846 -0.088096 0.142830 -0.078415 0.016686 0.061729 10.849630 10.878490 3.638604 -0.477820 14.942416 -0.355379 6.727983 -0.000001 111 O 0.404516 2.952205 16.100237 -0.573546 44.584660 0.68329141E+03 0.17370667E+05 10.066629 8.203430 0.279955 2.133843 0.993568 28.471828 75.958763 0.652348 0.369331 -1.135495 0.096653 -0.005722 -0.033733 0.102531 0.082675 0.030135 0.042446 0.232035 -0.201702 -0.126933 -0.056163 0.183097 11.643098 18.528322 2.414651 0.507700 8.733874 1.036704 7.667099 -0.000001 112 O 7.615333 1.286088 0.658726 -0.542138 30.802085 0.51843072E+03 0.12352288E+05 7.803031 7.114004 0.459053 2.193511 0.997425 27.632034 72.353496 0.702232 0.366074 -1.133241 -0.042884 -0.041405 0.026847 0.065377 -0.080257 0.046122 0.076205 0.030918 0.357894 -0.168455 0.020935 0.147520 8.118130 6.141312 0.449430 1.298445 7.907567 1.435357 10.305510 0.000005 113 O 8.081318 1.688661 16.086221 -0.550007 36.608904 0.59050491E+03 0.14525255E+05 8.839144 7.656026 0.212743 2.119659 0.993933 27.920989 74.123056 0.668946 0.372233 -1.129276 -0.012728 -0.031009 -0.036077 0.049245 0.009958 -0.092759 -0.120390 0.026338 -0.077125 -0.157525 0.006266 0.151259 9.559400 8.637966 1.983836 -2.779617 10.074204 -2.195446 9.966029 0.000004 114 O 6.765881 0.053676 16.676622 -0.378665 24.976290 0.34247688E+03 0.73541858E+04 6.743640 5.731986 0.816740 2.370527 0.997125 24.306092 60.357726 0.792853 0.359758 -1.138545 0.016335 0.025552 0.040088 0.050267 0.013301 0.029365 0.010964 -0.038282 -0.477988 -0.163504 0.059055 0.104449 7.254351 6.847721 2.956291 0.422307 10.280987 0.486298 4.634345 0.000003 115 O -1.809407 7.315027 7.538555 -0.587907 45.987469 0.68115236E+03 0.17315090E+05 10.258862 8.166753 0.412592 2.157559 0.997870 28.964121 77.450054 0.656205 0.367186 -1.136338 0.042925 -0.067209 -0.093268 0.122713 -0.001335 0.047047 0.108325 0.017362 0.315868 -0.121450 -0.045466 0.166916 12.064812 7.496293 -0.164905 1.149013 11.312331 5.977469 17.385811 -0.000002 116 O 7.860861 5.645689 1.485637 -0.729144 54.017030 0.89242982E+03 0.24427223E+05 11.472327 9.419027 -0.225948 1.911337 0.997259 32.366570 91.711051 0.600256 0.372794 -1.124798 0.001718 -0.029102 0.073953 0.079491 0.046603 0.017708 -0.040206 0.125302 -0.075643 -0.093517 0.002660 0.090858 13.232414 9.383909 -1.641292 1.795451 10.905756 -4.271392 19.407576 -0.000001 117 O 8.199848 3.697234 2.435183 -0.601735 34.979957 0.54536152E+03 0.13177032E+05 8.494958 7.264516 0.217612 2.111662 0.996466 28.207144 74.701974 0.698575 0.362878 -1.134217 -0.033881 0.005639 0.040802 0.053334 0.008454 -0.001595 0.003287 0.012948 -0.306149 -0.102143 0.040471 0.061673 9.287110 6.096011 -2.426622 -0.222193 13.442510 1.321461 8.322809 0.000001 118 O 4.550846 9.089570 9.003168 -0.637435 43.443597 0.67001403E+03 0.17035545E+05 9.888031 8.107866 0.089077 2.053121 0.997217 29.422113 79.804543 0.654747 0.367926 -1.130855 -0.057783 0.013409 0.004747 0.059508 -0.038330 0.024260 0.004275 -0.050046 0.201723 -0.083045 0.011177 0.071868 11.281528 16.603415 -4.671534 -2.481650 10.492043 1.162255 6.749127 0.000001 119 O 7.891869 0.455176 9.600576 -0.663670 43.101257 0.72960718E+03 0.18971283E+05 9.868326 8.506173 -0.056903 1.997639 0.996096 30.244259 83.261833 0.633414 0.371887 -1.126575 -0.024119 -0.060128 0.025616 0.069666 -0.002785 0.036477 -0.011846 -0.088096 0.142830 -0.078415 0.016686 0.061729 10.849628 10.878489 3.638604 0.477820 14.942414 0.355379 6.727982 -0.000001 120 O -1.552861 8.319850 10.178713 -0.573546 44.584660 0.68329143E+03 0.17370668E+05 10.066629 8.203430 0.279955 2.133843 0.993568 28.471828 75.958764 0.652348 0.369331 -1.135495 0.096653 -0.005722 0.033733 0.102531 0.082675 -0.030135 -0.042446 0.232035 -0.201702 -0.126933 -0.056164 0.183097 11.643098 18.528321 2.414651 -0.507700 8.733874 -1.036704 7.667099 -0.000001 121 O 5.657956 6.653733 8.100924 -0.542138 30.802080 0.51843063E+03 0.12352285E+05 7.803030 7.114003 0.459054 2.193511 0.997425 27.632033 72.353491 0.702232 0.366074 -1.133241 -0.042884 -0.041405 -0.026847 0.065377 -0.080257 -0.046122 -0.076205 0.030918 0.357894 -0.168455 0.020935 0.147520 8.118129 6.141311 0.449429 -1.298445 7.907566 -1.435356 10.305509 0.000005 122 O 6.123941 7.056306 10.192729 -0.550007 36.608904 0.59050492E+03 0.14525255E+05 8.839143 7.656026 0.212742 2.119659 0.993933 27.920992 74.123061 0.668946 0.372233 -1.129276 -0.012728 -0.031009 0.036077 0.049245 0.009958 0.092759 0.120390 0.026338 -0.077126 -0.157525 0.006266 0.151259 9.559399 8.637965 1.983835 2.779617 10.074203 2.195446 9.966028 0.000004 123 O 4.808504 5.421321 9.602328 -0.378665 24.976263 0.34247643E+03 0.73541734E+04 6.743634 5.731981 0.816742 2.370528 0.997125 24.306084 60.357689 0.792853 0.359758 -1.138545 0.016335 0.025552 -0.040087 0.050267 0.013301 -0.029365 -0.010964 -0.038283 -0.477988 -0.163503 0.059055 0.104449 7.254344 6.847715 2.956288 -0.422307 10.280977 -0.486298 4.634342 0.000004 124 O 6.116476 8.787908 16.298205 -0.587907 45.987461 0.68115222E+03 0.17315086E+05 10.258861 8.166752 0.412592 2.157560 0.997870 28.964118 77.450043 0.656205 0.367186 -1.136338 -0.042925 0.067209 -0.093268 0.122713 -0.001335 -0.047047 -0.108325 0.017362 0.315868 -0.121450 -0.045466 0.166916 12.064810 7.496292 -0.164905 -1.149013 11.312329 -5.977468 17.385810 -0.000002 125 O -3.553792 10.457246 10.245287 -0.729144 54.017033 0.89242987E+03 0.24427225E+05 11.472328 9.419027 -0.225948 1.911337 0.997259 32.366571 91.711056 0.600256 0.372794 -1.124798 -0.001718 0.029102 0.073953 0.079491 0.046603 -0.017708 0.040206 0.125302 -0.075643 -0.093517 0.002660 0.090858 13.232415 9.383910 -1.641293 -1.795451 10.905757 4.271392 19.407578 -0.000001 126 O 0.021975 1.670411 11.194833 -0.601735 34.979962 0.54536161E+03 0.13177035E+05 8.494959 7.264517 0.217612 2.111662 0.996466 28.207144 74.701979 0.698575 0.362878 -1.134217 0.033881 -0.005639 0.040802 0.053334 0.008454 0.001595 -0.003287 0.012947 -0.306149 -0.102143 0.040471 0.061673 9.287111 6.096012 -2.426622 0.222193 13.442512 -1.321462 8.322811 0.000001 127 O -0.243777 7.013365 0.243518 -0.637435 43.443592 0.67001394E+03 0.17035542E+05 9.888030 8.107865 0.089077 2.053121 0.997217 29.422111 79.804535 0.654747 0.367926 -1.130855 0.057783 -0.013409 0.004747 0.059508 -0.038330 -0.024260 -0.004275 -0.050046 0.201723 -0.083045 0.011177 0.071868 11.281527 16.603414 -4.671533 2.481650 10.492042 -1.162255 6.749126 0.000001 128 O 0.329954 4.912469 0.840926 -0.663670 43.101259 0.72960721E+03 0.18971284E+05 9.868326 8.506173 -0.056902 1.997640 0.996096 30.244260 83.261835 0.633414 0.371887 -1.126576 0.024119 0.060128 0.025616 0.069666 -0.002785 -0.036477 0.011846 -0.088096 0.142830 -0.078415 0.016686 0.061729 10.849629 10.878489 3.638604 -0.477820 14.942415 -0.355379 6.727982 -0.000001 129 O 5.859930 7.783085 1.419063 -0.573546 44.584664 0.68329147E+03 0.17370669E+05 10.066629 8.203430 0.279955 2.133843 0.993568 28.471829 75.958768 0.652348 0.369331 -1.135495 -0.096653 0.005722 0.033733 0.102531 0.082675 0.030135 0.042446 0.232035 -0.201702 -0.126933 -0.056163 0.183097 11.643099 18.528323 2.414652 0.507700 8.733875 1.036704 7.667099 -0.000001 130 O -1.350887 9.449202 16.860574 -0.542138 30.802090 0.51843084E+03 0.12352291E+05 7.803032 7.114005 0.459053 2.193511 0.997425 27.632036 72.353504 0.702232 0.366074 -1.133241 0.042884 0.041405 -0.026846 0.065377 -0.080257 0.046122 0.076205 0.030918 0.357894 -0.168455 0.020935 0.147520 8.118131 6.141313 0.449430 1.298445 7.907568 1.435357 10.305512 0.000005 131 O -1.816872 9.046629 1.433079 -0.550007 36.608900 0.59050483E+03 0.14525253E+05 8.839143 7.656025 0.212743 2.119659 0.993933 27.920989 74.123052 0.668946 0.372233 -1.129276 0.012728 0.031009 0.036077 0.049245 0.009958 -0.092759 -0.120390 0.026338 -0.077126 -0.157525 0.006266 0.151259 9.559398 8.637965 1.983836 -2.779617 10.074203 -2.195446 9.966028 0.000004 132 O -0.501435 10.681614 0.842678 -0.378666 24.976287 0.34247683E+03 0.73541842E+04 6.743639 5.731985 0.816740 2.370527 0.997125 24.306091 60.357721 0.792853 0.359758 -1.138545 -0.016335 -0.025552 -0.040087 0.050267 0.013301 0.029365 0.010964 -0.038282 -0.477988 -0.163503 0.059055 0.104449 7.254350 6.847721 2.956290 0.422307 10.280985 0.486298 4.634345 0.000004 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000118 The total net atomic charge of the unit cell is -0.000006 Accuracy of reproducing the electrostatic potential in the unit cell: The inner radius (bohr) = 5.0000 The outer radius (bohr) = 12.0000 Valid grid points have density less than (e/(bohr^3)) = 0.0001 The number of valid grid points were= 50764 The rms potential error without charges in kcal/mol is= 5.13768 The rms potential error with partial charges in kcal/mol is= 0.90363 The RRMSE value at monopole order= 0.17588 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.91073 The RRMSE value at monopole order with cloud penetration is= 0.17727 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.64123 The RRMSE value at dipole order= 0.12481 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.63858 The RRMSE value at dipole order with cloud penetration= 0.12429 ****************************************************** 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.