178 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 13.386000 0.000000 0.000000 }, { -6.693000 11.592616 0.000000 }, { 0.000000 0.000000 14.464600 }] Tb 0.000000 7.728333 12.038308 2.054631 Tb 6.693000 3.864283 9.658592 2.054631 Tb 6.693000 3.864283 2.426292 2.054631 Tb 0.000000 7.728333 4.806008 2.054631 Cu -3.346500 5.796308 0.000000 0.774361 Cu 6.693000 0.000000 0.000000 0.774358 Cu 3.346500 5.796308 0.000000 0.774363 Cu 3.346500 5.796308 7.232300 0.774355 Cu 6.693000 0.000000 7.232300 0.774349 Cu -3.346500 5.796308 7.232300 0.774368 H 8.724995 7.542156 1.131132 0.255886 H -3.459612 7.937464 2.803239 0.148528 H -2.325148 8.492750 1.874612 0.149008 H -3.624929 9.510582 0.287846 0.127073 H -4.450845 8.655047 13.728352 0.139944 H 8.862201 0.265471 1.131132 0.255884 H 1.910851 10.619996 2.803239 0.148525 H 1.824512 9.359878 1.874612 0.149003 H 3.355870 9.976605 0.287846 0.127069 H 3.027913 11.119637 13.728352 0.139944 H 2.491804 3.784989 1.131132 0.255886 H 1.548760 4.627772 2.803239 0.148527 H 0.500636 5.332603 1.874612 0.149005 H 0.269059 3.698045 0.287846 0.127073 H 1.422932 3.410548 13.728352 0.139948 H 2.031995 4.050460 6.101168 0.255885 H 3.233388 3.655152 4.429061 0.148527 H 4.367852 3.099866 5.357688 0.149008 H 3.068071 2.082034 6.944454 0.127073 H 2.242155 2.937569 7.968548 0.139945 H 2.169201 11.327145 6.101168 0.255884 H 8.603852 0.972620 4.429061 0.148526 H 8.517512 2.232738 5.357688 0.149003 H 10.048870 1.616011 6.944454 0.127069 H 9.720913 0.472979 7.968548 0.139943 H -4.201196 7.807627 6.101168 0.255887 H 8.241760 6.964844 4.429061 0.148527 H 7.193636 6.260013 5.357688 0.149005 H 6.962059 7.894571 6.944454 0.127074 H 8.115932 8.182068 7.968548 0.139948 H -2.031995 4.050460 13.333468 0.255886 H 10.152612 3.655152 11.661361 0.148528 H 9.018148 3.099866 12.589988 0.149008 H 10.317929 2.082034 14.176754 0.127073 H 11.143845 2.937569 0.736248 0.139944 H -2.169201 11.327145 13.333468 0.255884 H 4.782149 0.972620 11.661361 0.148526 H 4.868488 2.232738 12.589988 0.149003 H 3.337130 1.616011 14.176754 0.127069 H 3.665087 0.472979 0.736248 0.139944 H 4.201196 7.807627 13.333468 0.255886 H 5.144240 6.964844 11.661361 0.148527 H 6.192364 6.260013 12.589988 0.149005 H 6.423941 7.894571 14.176754 0.127073 H 5.270068 8.182068 0.736248 0.139948 H 4.661005 7.542156 8.363432 0.255885 H 3.459612 7.937464 10.035539 0.148527 H 2.325148 8.492750 9.106912 0.149008 H 3.624929 9.510582 7.520146 0.127073 H 4.450845 8.655047 6.496052 0.139945 H 4.523799 0.265471 8.363432 0.255884 H -1.910852 10.619996 10.035539 0.148526 H -1.824512 9.359878 9.106912 0.149003 H -3.355870 9.976605 7.520146 0.127069 H -3.027913 11.119637 6.496052 0.139944 H 10.894196 3.784989 8.363432 0.255887 H -1.548760 4.627772 10.035539 0.148527 H -0.500636 5.332603 9.106912 0.149006 H -0.269059 3.698045 7.520146 0.127074 H -1.422932 3.410548 6.496052 0.139949 C -2.086877 6.533598 2.317229 0.690183 C -2.913463 7.735753 2.026490 -0.246300 C -2.430228 8.475362 13.450632 0.651507 C -3.667095 8.653888 14.299704 -0.227699 C 0.008701 10.133106 2.317229 0.690183 C 1.463090 10.247873 2.026490 -0.246301 C 1.861993 9.459575 13.450632 0.651507 C 2.635034 10.441469 14.299704 -0.227701 C 2.078176 6.518528 2.317229 0.690178 C 1.450373 5.201607 2.026490 -0.246304 C 0.568236 5.250296 13.450632 0.651510 C 1.032061 4.089875 14.299704 -0.227698 C 4.606123 5.059018 4.915071 0.690183 C 3.779537 3.856863 5.205810 -0.246302 C 4.262772 3.117254 8.246268 0.651507 C 3.025905 2.938728 7.397196 -0.227700 C 6.701701 1.459510 4.915071 0.690181 C 8.156090 1.344743 5.205810 -0.246302 C 8.554993 2.133041 8.246268 0.651507 C 9.328034 1.151147 7.397196 -0.227703 C 8.771176 5.074088 4.915071 0.690179 C 8.143373 6.391009 5.205810 -0.246303 C 7.261236 6.342320 8.246268 0.651510 C 7.725061 7.502741 7.397196 -0.227698 C 8.779877 5.059018 12.147371 0.690183 C 9.606463 3.856863 12.438110 -0.246301 C 9.123228 3.117254 1.013968 0.651507 C 10.360095 2.938728 0.164896 -0.227699 C 6.684299 1.459510 12.147371 0.690183 C 5.229910 1.344743 12.438110 -0.246301 C 4.831007 2.133041 1.013968 0.651507 C 4.057966 1.151147 0.164896 -0.227701 C 4.614824 5.074088 12.147371 0.690178 C 5.242627 6.391009 12.438110 -0.246304 C 6.124764 6.342320 1.013968 0.651510 C 5.660939 7.502741 0.164896 -0.227698 C 2.086877 6.533598 9.549529 0.690183 C 2.913463 7.735753 9.258790 -0.246302 C 2.430228 8.475362 6.218332 0.651507 C 3.667095 8.653888 7.067404 -0.227700 C -0.008701 10.133106 9.549529 0.690181 C -1.463090 10.247873 9.258790 -0.246302 C -1.861993 9.459575 6.218332 0.651507 C -2.635034 10.441469 7.067404 -0.227703 C -2.078177 6.518528 9.549529 0.690179 C -1.450373 5.201607 9.258790 -0.246303 C -0.568236 5.250296 6.218332 0.651510 C -1.032061 4.089875 7.067404 -0.227698 N -3.797608 7.567660 0.844733 -0.279801 N 1.759590 11.097611 0.844733 -0.279802 N 2.038018 4.519961 0.844733 -0.279797 N 2.895392 4.024956 6.387567 -0.279798 N 8.452590 0.495005 6.387567 -0.279799 N 8.731019 7.072655 6.387567 -0.279799 N 10.490608 4.024956 13.619867 -0.279801 N 4.933410 0.495005 13.619867 -0.279802 N 4.654981 7.072655 13.619867 -0.279797 N 3.797608 7.567660 8.077033 -0.279798 N -1.759590 11.097611 8.077033 -0.279798 N -2.038019 4.519961 8.077033 -0.279799 O -1.756912 7.413478 13.615528 -0.676355 O -2.190619 5.519244 1.566516 -0.528326 O -2.101602 9.339011 12.624703 -0.612575 O -1.317852 6.553306 3.303715 -0.663124 O 0.605717 9.407408 13.615528 -0.676316 O -0.817885 10.730125 1.566516 -0.528335 O 2.445622 8.743151 12.624703 -0.612594 O -0.358745 9.457256 3.303715 -0.663122 O 1.151196 6.364346 13.615528 -0.676362 O 3.008504 6.935862 1.566516 -0.528325 O -0.344020 5.103070 12.624703 -0.612591 O 1.676596 7.174670 3.303715 -0.663112 O 4.936088 4.179138 8.081372 -0.676356 O 4.502381 6.073372 5.665784 -0.528326 O 4.591398 2.253605 9.072197 -0.612577 O 5.375148 5.039310 3.928585 -0.663125 O 7.298716 2.185208 8.081372 -0.676315 O 5.875115 0.862491 5.665784 -0.528332 O 9.138622 2.849465 9.072197 -0.612593 O 6.334255 2.135360 3.928585 -0.663122 O 7.844196 5.228270 8.081372 -0.676362 O 9.701503 4.656754 5.665784 -0.528326 O 6.348980 6.489546 9.072197 -0.612591 O 8.369596 4.417946 3.928585 -0.663112 O 8.449912 4.179138 0.849072 -0.676355 O 8.883619 6.073372 12.898084 -0.528326 O 8.794602 2.253605 1.839897 -0.612575 O 8.010852 5.039310 11.160885 -0.663124 O 6.087284 2.185208 0.849072 -0.676316 O 7.510885 0.862491 12.898084 -0.528335 O 4.247378 2.849465 1.839897 -0.612594 O 7.051745 2.135360 11.160885 -0.663123 O 5.541804 5.228270 0.849072 -0.676362 O 3.684496 4.656754 12.898084 -0.528325 O 7.037020 6.489546 1.839897 -0.612591 O 5.016404 4.417946 11.160885 -0.663112 O 1.756913 7.413478 6.383228 -0.676356 O 2.190619 5.519244 8.798816 -0.528326 O 2.101602 9.339011 5.392403 -0.612577 O 1.317852 6.553306 10.536015 -0.663125 O -0.605716 9.407408 6.383228 -0.676315 O 0.817885 10.730125 8.798816 -0.528332 O -2.445622 8.743151 5.392403 -0.612593 O 0.358745 9.457256 10.536015 -0.663122 O -1.151196 6.364346 6.383228 -0.676362 O -3.008503 6.935862 8.798816 -0.528326 O 0.344020 5.103070 5.392403 -0.612591 O -1.676596 7.174670 10.536015 -0.663112 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 0.000000 7.728333 12.038308 2.054631 150.228618 0.36510110E+04 0.12868405E+06 18.155574 15.990199 2.393490 2.483049 0.999232 74.492227 173.140791 0.661711 0.262619 -1.355996 0.000003 -0.000019 -0.006113 0.006113 -0.000003 -0.000003 -0.000067 0.000096 -0.074954 -0.024985 0.012444 0.012540 20.501928 17.592063 -0.000387 -0.000132 17.591519 -0.000154 26.322203 0.003509 2 Tb 6.693000 3.864283 9.658592 2.054631 150.228530 0.36510089E+04 0.12868396E+06 18.155567 15.990194 2.393489 2.483049 0.999232 74.492211 173.140738 0.661712 0.262619 -1.355996 0.000003 0.000019 0.006112 0.006112 0.000005 0.000006 -0.000067 0.000090 -0.074953 -0.024985 0.012447 0.012538 20.501918 17.592057 0.000380 0.000129 17.591510 -0.000148 26.322187 0.003510 3 Tb 6.693000 3.864283 2.426292 2.054631 150.228665 0.36510124E+04 0.12868411E+06 18.155579 15.990203 2.393489 2.483049 0.999232 74.492231 173.140816 0.661711 0.262619 -1.355996 -0.000003 0.000019 0.006112 0.006113 -0.000003 -0.000003 -0.000067 0.000096 -0.074954 -0.024985 0.012444 0.012540 20.501934 17.592066 -0.000387 -0.000133 17.591525 -0.000151 26.322211 0.003509 4 Tb 0.000000 7.728333 4.806008 2.054631 150.228536 0.36510093E+04 0.12868397E+06 18.155568 15.990195 2.393489 2.483049 0.999232 74.492209 173.140738 0.661712 0.262619 -1.355996 -0.000003 -0.000019 -0.006112 0.006112 0.000005 0.000006 -0.000067 0.000090 -0.074953 -0.024985 0.012447 0.012538 20.501919 17.592057 0.000380 0.000126 17.591513 -0.000148 26.322185 0.003510 5 Cu -3.346500 5.796308 0.000000 0.774361 56.589822 0.11234683E+04 0.31101128E+05 12.490474 11.376567 1.438248 2.388421 0.995294 41.094715 100.686978 0.512151 0.432009 -1.135403 0.000000 -0.000000 -0.000000 0.000000 0.003487 0.064721 -0.050934 0.034331 0.070171 -0.080698 -0.010799 0.091497 13.949207 11.753112 4.398554 3.086170 15.625231 3.108247 14.469278 0.744812 6 Cu 6.693000 0.000000 0.000000 0.774358 56.589931 0.11234740E+04 0.31101324E+05 12.490481 11.376590 1.438245 2.388419 0.995294 41.094872 100.687438 0.512151 0.432009 -1.135403 -0.000000 -0.000000 0.000000 0.000000 0.013118 -0.076468 -0.030584 -0.023199 0.070180 -0.080695 -0.010801 0.091496 13.949169 10.848020 -3.875978 1.148766 16.530287 -4.226872 14.469201 0.744815 7 Cu 3.346500 5.796308 0.000000 0.774363 56.589834 0.11234668E+04 0.31101067E+05 12.490460 11.376543 1.438261 2.388426 0.995294 41.094734 100.686918 0.512153 0.432008 -1.135404 -0.000000 0.000000 -0.000000 0.000000 -0.016611 0.011749 0.081515 -0.011120 0.070166 -0.080698 -0.010795 0.091493 13.949189 18.466538 -0.522588 -4.234800 8.911839 1.118551 14.469189 0.744811 8 Cu 3.346500 5.796308 7.232300 0.774355 56.590378 0.11234818E+04 0.31101594E+05 12.490552 11.376630 1.438241 2.388417 0.995294 41.094940 100.687698 0.512150 0.432009 -1.135403 0.000000 -0.000000 0.000000 0.000000 -0.003488 -0.064722 -0.050932 0.034325 0.070169 -0.080697 -0.010799 0.091496 13.949302 11.753206 -4.398605 -3.086201 15.625320 3.108269 14.469381 0.744793 9 Cu 6.693000 0.000000 7.232300 0.774349 56.590559 0.11234890E+04 0.31101843E+05 12.490558 11.376652 1.438254 2.388418 0.995294 41.095157 100.688284 0.512150 0.432008 -1.135404 -0.000000 0.000000 0.000000 0.000000 -0.013119 0.076468 -0.030587 -0.023194 0.070176 -0.080693 -0.010804 0.091498 13.949264 10.848094 3.876031 -1.148777 16.530416 -4.226901 14.469282 0.744802 10 Cu -3.346500 5.796308 7.232300 0.774368 56.589468 0.11234578E+04 0.31100753E+05 12.490407 11.376500 1.438259 2.388427 0.995294 41.094586 100.686434 0.512153 0.432008 -1.135404 -0.000000 -0.000000 0.000000 0.000000 0.016611 -0.011751 0.081515 -0.011117 0.070169 -0.080699 -0.010793 0.091492 13.949125 18.466433 0.522578 4.234787 8.911812 1.118542 14.469130 0.744810 11 H 8.724995 7.542156 1.131132 0.255886 0.695944 0.46695616E+01 0.40830016E+02 1.395716 1.337775 -0.998263 2.469062 0.999063 3.014132 8.468090 0.487396 1.437213 -0.675824 -0.029381 0.004934 0.012408 0.032273 -0.003776 0.006035 -0.006505 0.006673 0.019607 -0.009487 -0.003543 0.013030 1.440901 1.881664 0.214661 -0.131437 1.186232 -0.068815 1.254807 0.000813 12 H -3.459612 7.937464 2.803239 0.148528 0.981433 0.73058517E+01 0.70062996E+02 1.645692 1.589541 -0.730162 2.550799 0.999532 3.249063 8.968605 0.492475 1.296892 -0.707086 -0.017878 0.006525 0.022899 0.029775 -0.003520 -0.002169 0.000531 0.008964 0.014953 -0.008194 0.001702 0.006492 1.672865 1.622873 0.021285 -0.364889 1.326236 0.059580 2.069486 0.000545 13 H -2.325148 8.492750 1.874612 0.149008 0.953717 0.72712566E+01 0.70929577E+02 1.710112 1.659214 -1.327017 2.266263 0.993225 3.709035 10.959308 0.442244 1.419798 -0.678775 0.018903 0.022991 -0.009904 0.031369 0.003410 -0.001800 -0.002302 0.011396 -0.000451 -0.007032 -0.000429 0.007461 1.738102 1.792737 0.505997 -0.026177 1.922332 -0.126769 1.499237 0.000174 14 H -3.624929 9.510582 0.287846 0.127073 1.031344 0.77233247E+01 0.74542916E+02 1.644079 1.589433 -0.712666 2.539381 0.999652 3.296822 8.909251 0.517359 1.226625 -0.722386 0.003577 0.021683 0.018471 0.028708 0.002982 -0.004605 0.001408 -0.014458 0.019259 -0.012260 0.004540 0.007719 1.664229 1.377483 0.152338 0.039922 2.129744 0.253891 1.485459 0.001826 15 H -4.450845 8.655047 13.728352 0.139944 1.133074 0.86597540E+01 0.85639513E+02 1.727562 1.665910 -0.955676 2.434613 0.997924 3.289354 8.872949 0.515358 1.201790 -0.729204 -0.023054 -0.004255 -0.021993 0.032145 0.002052 0.007221 -0.008583 0.005552 0.021100 -0.012829 -0.000754 0.013583 1.743674 2.098164 0.127647 0.368698 1.470237 0.024142 1.662622 -0.000055 16 H 8.862201 0.265471 1.131132 0.255884 0.695964 0.46697281E+01 0.40831808E+02 1.395737 1.337793 -0.998284 2.469049 0.999062 3.014183 8.468249 0.487396 1.437201 -0.675826 0.018962 0.022977 0.012408 0.032272 0.004777 -0.008652 -0.001975 0.003204 0.019609 -0.009487 -0.003545 0.013031 1.440922 1.174203 0.193805 0.006122 1.893740 0.148238 1.254823 0.000813 17 H 1.910851 10.619996 2.803239 0.148525 0.981441 0.73059268E+01 0.70063891E+02 1.645701 1.589548 -0.730165 2.550796 0.999532 3.249081 8.968664 0.492474 1.296891 -0.707086 0.014589 0.012221 0.022899 0.029775 0.005641 0.001545 0.001613 0.001614 0.014953 -0.008194 0.001702 0.006492 1.672873 1.381967 0.117806 0.234045 1.567155 0.286215 2.069497 0.000545 18 H 1.824512 9.359878 1.874612 0.149003 0.953733 0.72714108E+01 0.70931424E+02 1.710128 1.659228 -1.327017 2.266259 0.993225 3.709069 10.959418 0.442243 1.419792 -0.678776 0.010459 -0.027866 -0.009903 0.031368 0.003229 -0.001094 0.002710 -0.011605 -0.000453 -0.007032 -0.000430 0.007461 1.738119 1.451738 -0.309120 -0.096697 2.263369 0.086053 1.499249 0.000174 19 H 3.355870 9.976605 0.287846 0.127069 1.031339 0.77232679E+01 0.74542119E+02 1.644063 1.589420 -0.712653 2.539384 0.999652 3.296807 8.909152 0.517366 1.226612 -0.722389 0.016990 -0.013938 0.018471 0.028707 -0.007751 0.003522 0.003284 0.002065 0.019259 -0.012259 0.004539 0.007720 1.664212 1.809730 -0.401901 0.199911 1.697461 -0.161517 1.485446 0.001825 20 H 3.027913 11.119637 13.728352 0.139944 1.133067 0.86596839E+01 0.85638637E+02 1.727554 1.665903 -0.955666 2.434618 0.997924 3.289345 8.872912 0.515359 1.201789 -0.729204 0.007842 0.022094 -0.021993 0.032145 0.001377 -0.011043 -0.001962 -0.006330 0.021100 -0.012828 -0.000755 0.013583 1.743666 1.516666 0.208076 -0.163440 2.051717 -0.331369 1.662614 -0.000055 21 H 2.491804 3.784989 1.131132 0.255886 0.695956 0.46696553E+01 0.40830978E+02 1.395722 1.337780 -0.998285 2.469050 0.999063 3.014147 8.468105 0.487400 1.437195 -0.675827 0.010417 -0.027911 0.012408 0.032272 -0.001001 0.002616 0.008480 -0.009875 0.019608 -0.009486 -0.003545 0.013031 1.440907 1.545998 -0.408465 0.125314 1.521912 -0.079420 1.254811 0.000813 22 H 1.548760 4.627772 2.803239 0.148527 0.981429 0.73058173E+01 0.70062538E+02 1.645684 1.589534 -0.730166 2.550796 0.999532 3.249053 8.968550 0.492478 1.296887 -0.707087 0.003289 -0.018746 0.022899 0.029776 -0.002121 0.000624 -0.002145 -0.010578 0.014953 -0.008194 0.001701 0.006493 1.672856 1.418823 -0.139089 0.130845 1.530272 -0.345790 2.069473 0.000546 23 H 0.500636 5.332603 1.874612 0.149005 0.953720 0.72712931E+01 0.70930008E+02 1.710115 1.659217 -1.327019 2.266261 0.993225 3.709043 10.959330 0.442244 1.419796 -0.678776 -0.029363 0.004875 -0.009904 0.031369 -0.006640 0.002894 -0.000409 0.000208 -0.000452 -0.007032 -0.000430 0.007462 1.738106 2.328145 -0.196883 0.122871 1.386931 0.040715 1.499240 0.000174 24 H 0.269059 3.698045 0.287846 0.127073 1.031315 0.77230351E+01 0.74539241E+02 1.644032 1.589391 -0.712634 2.539396 0.999652 3.296757 8.908952 0.517374 1.226605 -0.722391 -0.020566 -0.007745 0.018471 0.028707 0.004769 0.001083 -0.004692 0.012393 0.019259 -0.012259 0.004539 0.007720 1.664180 2.073538 0.249559 -0.239826 1.433583 -0.092368 1.485420 0.001826 25 H 1.422932 3.410548 13.728352 0.139948 1.133020 0.86592187E+01 0.85632760E+02 1.727497 1.665850 -0.955634 2.434636 0.997925 3.289263 8.872582 0.515371 1.201779 -0.729207 0.015212 -0.017839 -0.021993 0.032145 -0.003429 0.003823 0.010545 0.000778 0.021099 -0.012828 -0.000755 0.013583 1.743608 1.737697 -0.335704 -0.205244 1.830566 0.307213 1.662560 -0.000055 26 H 2.031995 4.050460 6.101168 0.255885 0.695949 0.46695944E+01 0.40830301E+02 1.395712 1.337770 -0.998265 2.469060 0.999063 3.014129 8.468032 0.487402 1.437194 -0.675827 -0.029381 -0.004934 -0.012408 0.032273 0.003776 -0.006035 -0.006505 0.006673 0.019607 -0.009487 -0.003543 0.013030 1.440896 1.881658 -0.214660 0.131436 1.186228 -0.068815 1.254803 0.000813 27 H 3.233388 3.655152 4.429061 0.148527 0.981432 0.73058377E+01 0.70062774E+02 1.645686 1.589535 -0.730163 2.550797 0.999532 3.249055 8.968555 0.492478 1.296886 -0.707087 -0.017878 -0.006525 -0.022899 0.029775 0.003520 0.002169 0.000531 0.008964 0.014952 -0.008194 0.001702 0.006492 1.672858 1.622867 -0.021285 0.364887 1.326232 0.059580 2.069476 0.000545 28 H 4.367852 3.099866 5.357688 0.149008 0.953715 0.72712413E+01 0.70929387E+02 1.710110 1.659212 -1.327017 2.266263 0.993225 3.709029 10.959285 0.442244 1.419798 -0.678775 0.018903 -0.022991 0.009904 0.031369 -0.003410 0.001800 -0.002302 0.011396 -0.000452 -0.007032 -0.000429 0.007461 1.738100 1.792735 -0.505996 0.026177 1.922331 -0.126769 1.499235 0.000174 29 H 3.068071 2.082034 6.944454 0.127073 1.031321 0.77230939E+01 0.74539968E+02 1.644039 1.589398 -0.712655 2.539386 0.999652 3.296772 8.909009 0.517372 1.226606 -0.722390 0.003576 -0.021683 -0.018471 0.028708 -0.002982 0.004605 0.001408 -0.014457 0.019258 -0.012259 0.004539 0.007719 1.664188 1.377454 -0.152331 -0.039920 2.129686 0.253881 1.485426 0.001825 30 H 2.242155 2.937569 7.968548 0.139945 1.133041 0.86594264E+01 0.85635315E+02 1.727516 1.665868 -0.955652 2.434624 0.997924 3.289301 8.872706 0.515370 1.201776 -0.729207 -0.023055 0.004255 0.021993 0.032145 -0.002051 -0.007221 -0.008583 0.005551 0.021099 -0.012828 -0.000755 0.013583 1.743627 2.098101 -0.127641 -0.368682 1.470201 0.024140 1.662579 -0.000056 31 H 2.169201 11.327145 6.101168 0.255884 0.695960 0.46697005E+01 0.40831533E+02 1.395736 1.337793 -0.998280 2.469051 0.999063 3.014176 8.468244 0.487393 1.437209 -0.675824 0.018962 -0.022977 -0.012408 0.032272 -0.004777 0.008652 -0.001975 0.003204 0.019608 -0.009487 -0.003545 0.013031 1.440922 1.174202 -0.193804 -0.006122 1.893740 0.148238 1.254823 0.000814 32 H 8.603852 0.972620 4.429061 0.148526 0.981442 0.73059353E+01 0.70064011E+02 1.645703 1.589551 -0.730164 2.550796 0.999532 3.249084 8.968682 0.492473 1.296893 -0.707086 0.014589 -0.012221 -0.022899 0.029775 -0.005641 -0.001544 0.001613 0.001613 0.014954 -0.008194 0.001702 0.006492 1.672876 1.381969 -0.117806 -0.234045 1.567157 0.286215 2.069500 0.000545 33 H 8.517512 2.232738 5.357688 0.149003 0.953735 0.72714281E+01 0.70931642E+02 1.710130 1.659230 -1.327019 2.266258 0.993225 3.709077 10.959449 0.442243 1.419793 -0.678776 0.010459 0.027866 0.009903 0.031368 -0.003229 0.001094 0.002710 -0.011605 -0.000452 -0.007032 -0.000429 0.007462 1.738121 1.451740 0.309120 0.096697 2.263372 0.086053 1.499251 0.000174 34 H 10.048870 1.616011 6.944454 0.127069 1.031361 0.77234837E+01 0.74544802E+02 1.644092 1.589446 -0.712668 2.539376 0.999652 3.296855 8.909349 0.517359 1.226619 -0.722387 0.016989 0.013938 -0.018471 0.028707 0.007752 -0.003522 0.003284 0.002063 0.019259 -0.012259 0.004540 0.007720 1.664242 1.809764 0.401912 -0.199916 1.697492 -0.161521 1.485471 0.001825 35 H 9.720913 0.472979 7.968548 0.139943 1.133084 0.86598574E+01 0.85640829E+02 1.727575 1.665922 -0.955684 2.434609 0.997924 3.289374 8.873031 0.515354 1.201794 -0.729203 0.007842 -0.022094 0.021992 0.032145 -0.001378 0.011043 -0.001962 -0.006331 0.021100 -0.012829 -0.000754 0.013583 1.743688 1.516683 -0.208079 0.163443 2.051745 -0.331376 1.662634 -0.000055 36 H -4.201196 7.807627 6.101168 0.255887 0.695960 0.46696940E+01 0.40831434E+02 1.395731 1.337788 -0.998288 2.469049 0.999063 3.014169 8.468201 0.487397 1.437201 -0.675826 0.010417 0.027910 -0.012408 0.032272 0.001001 -0.002616 0.008480 -0.009875 0.019608 -0.009486 -0.003545 0.013031 1.440917 1.546008 0.408470 -0.125316 1.521923 -0.079421 1.254819 0.000814 37 H 8.241760 6.964844 4.429061 0.148527 0.981433 0.73058564E+01 0.70063035E+02 1.645691 1.589540 -0.730164 2.550797 0.999532 3.249065 8.968603 0.492476 1.296890 -0.707086 0.003289 0.018745 -0.022899 0.029775 0.002121 -0.000624 -0.002145 -0.010577 0.014954 -0.008194 0.001701 0.006492 1.672863 1.418828 0.139090 -0.130845 1.530278 -0.345792 2.069483 0.000545 38 H 7.193636 6.260013 5.357688 0.149005 0.953721 0.72713009E+01 0.70930101E+02 1.710116 1.659218 -1.327018 2.266262 0.993225 3.709045 10.959336 0.442244 1.419796 -0.678776 -0.029363 -0.004875 0.009904 0.031369 0.006639 -0.002894 -0.000409 0.000208 -0.000452 -0.007031 -0.000430 0.007462 1.738106 2.328146 0.196883 -0.122872 1.386932 0.040715 1.499241 0.000174 39 H 6.962059 7.894571 6.944454 0.127074 1.031315 0.77230357E+01 0.74539257E+02 1.644033 1.589392 -0.712633 2.539396 0.999652 3.296755 8.908951 0.517373 1.226606 -0.722390 -0.020566 0.007745 -0.018471 0.028708 -0.004769 -0.001083 -0.004692 0.012393 0.019259 -0.012259 0.004539 0.007720 1.664181 2.073539 -0.249558 0.239827 1.433583 -0.092368 1.485421 0.001825 40 H 8.115932 8.182068 7.968548 0.139948 1.133034 0.86593530E+01 0.85634455E+02 1.727513 1.665865 -0.955643 2.434632 0.997925 3.289286 8.872675 0.515368 1.201782 -0.729206 0.015212 0.017839 0.021993 0.032145 0.003429 -0.003823 0.010545 0.000779 0.021101 -0.012829 -0.000755 0.013583 1.743624 1.737713 0.335710 0.205246 1.830584 0.307217 1.662575 -0.000055 41 H -2.031995 4.050460 13.333468 0.255886 0.695944 0.46695622E+01 0.40830022E+02 1.395716 1.337775 -0.998263 2.469062 0.999063 3.014132 8.468089 0.487396 1.437213 -0.675824 0.029381 -0.004934 -0.012408 0.032273 -0.003776 0.006035 -0.006505 0.006673 0.019607 -0.009487 -0.003543 0.013030 1.440901 1.881664 0.214661 -0.131437 1.186232 -0.068815 1.254807 0.000813 42 H 10.152612 3.655152 11.661361 0.148528 0.981434 0.73058564E+01 0.70063046E+02 1.645692 1.589541 -0.730162 2.550799 0.999532 3.249064 8.968606 0.492475 1.296891 -0.707086 0.017878 -0.006525 -0.022899 0.029775 -0.003520 -0.002169 0.000531 0.008964 0.014953 -0.008194 0.001702 0.006492 1.672865 1.622873 0.021285 -0.364889 1.326236 0.059580 2.069485 0.000545 43 H 9.018148 3.099866 12.589988 0.149008 0.953717 0.72712565E+01 0.70929577E+02 1.710112 1.659214 -1.327017 2.266263 0.993225 3.709035 10.959308 0.442244 1.419798 -0.678775 -0.018903 -0.022991 0.009904 0.031369 0.003410 -0.001800 -0.002302 0.011396 -0.000451 -0.007032 -0.000429 0.007461 1.738102 1.792737 0.505997 -0.026177 1.922332 -0.126769 1.499237 0.000174 44 H 10.317929 2.082034 14.176754 0.127073 1.031344 0.77233245E+01 0.74542918E+02 1.644079 1.589434 -0.712666 2.539381 0.999652 3.296822 8.909253 0.517359 1.226625 -0.722386 -0.003577 -0.021683 -0.018471 0.028708 0.002982 -0.004605 0.001408 -0.014458 0.019259 -0.012260 0.004540 0.007720 1.664229 1.377484 0.152338 0.039922 2.129745 0.253891 1.485460 0.001826 45 H 11.143845 2.937569 0.736248 0.139944 1.133075 0.86597625E+01 0.85639629E+02 1.727563 1.665912 -0.955676 2.434613 0.997924 3.289355 8.872957 0.515357 1.201792 -0.729203 0.023054 0.004255 0.021993 0.032145 0.002052 0.007221 -0.008582 0.005552 0.021100 -0.012829 -0.000754 0.013583 1.743676 2.098166 0.127647 0.368698 1.470238 0.024142 1.662624 -0.000055 46 H -2.169201 11.327145 13.333468 0.255884 0.695964 0.46697244E+01 0.40831770E+02 1.395737 1.337793 -0.998284 2.469050 0.999062 3.014182 8.468248 0.487395 1.437202 -0.675826 -0.018962 -0.022977 -0.012408 0.032272 0.004777 -0.008652 -0.001975 0.003204 0.019609 -0.009487 -0.003545 0.013031 1.440922 1.174203 0.193805 0.006122 1.893740 0.148238 1.254823 0.000813 47 H 4.782149 0.972620 11.661361 0.148526 0.981442 0.73059305E+01 0.70063931E+02 1.645700 1.589548 -0.730165 2.550796 0.999532 3.249082 8.968665 0.492475 1.296890 -0.707086 -0.014589 -0.012221 -0.022899 0.029775 0.005641 0.001544 0.001613 0.001614 0.014953 -0.008194 0.001702 0.006492 1.672873 1.381967 0.117806 0.234044 1.567155 0.286215 2.069497 0.000545 48 H 4.868488 2.232738 12.589988 0.149003 0.953732 0.72714046E+01 0.70931354E+02 1.710128 1.659228 -1.327016 2.266260 0.993225 3.709068 10.959417 0.442243 1.419793 -0.678776 -0.010459 0.027866 0.009903 0.031368 0.003229 -0.001094 0.002710 -0.011605 -0.000453 -0.007032 -0.000430 0.007461 1.738119 1.451738 -0.309120 -0.096697 2.263369 0.086053 1.499249 0.000174 49 H 3.337130 1.616011 14.176754 0.127069 1.031340 0.77232774E+01 0.74542234E+02 1.644064 1.589421 -0.712654 2.539383 0.999652 3.296809 8.909159 0.517366 1.226612 -0.722389 -0.016990 0.013938 -0.018471 0.028707 -0.007751 0.003522 0.003284 0.002065 0.019259 -0.012259 0.004539 0.007720 1.664213 1.809731 -0.401901 0.199911 1.697462 -0.161517 1.485447 0.001825 50 H 3.665087 0.472979 0.736248 0.139944 1.133068 0.86596943E+01 0.85638768E+02 1.727555 1.665904 -0.955666 2.434618 0.997924 3.289347 8.872920 0.515359 1.201790 -0.729204 -0.007842 -0.022094 0.021993 0.032145 0.001377 -0.011043 -0.001962 -0.006330 0.021100 -0.012829 -0.000755 0.013583 1.743667 1.516667 0.208076 -0.163440 2.051719 -0.331370 1.662615 -0.000055 51 H 4.201196 7.807627 13.333468 0.255886 0.695956 0.46696502E+01 0.40830925E+02 1.395722 1.337779 -0.998285 2.469050 0.999063 3.014146 8.468103 0.487400 1.437195 -0.675827 -0.010417 0.027911 -0.012408 0.032272 -0.001001 0.002616 0.008480 -0.009875 0.019608 -0.009486 -0.003545 0.013031 1.440906 1.545997 -0.408465 0.125314 1.521912 -0.079420 1.254811 0.000813 52 H 5.144240 6.964844 11.661361 0.148527 0.981430 0.73058183E+01 0.70062541E+02 1.645683 1.589533 -0.730166 2.550797 0.999532 3.249053 8.968546 0.492479 1.296885 -0.707087 -0.003289 0.018746 -0.022899 0.029776 -0.002121 0.000624 -0.002145 -0.010578 0.014953 -0.008194 0.001701 0.006493 1.672855 1.418822 -0.139089 0.130844 1.530271 -0.345790 2.069472 0.000546 53 H 6.192364 6.260013 12.589988 0.149005 0.953720 0.72712893E+01 0.70929962E+02 1.710115 1.659217 -1.327018 2.266261 0.993225 3.709042 10.959326 0.442244 1.419796 -0.678776 0.029363 -0.004875 0.009904 0.031369 -0.006640 0.002894 -0.000409 0.000208 -0.000452 -0.007032 -0.000430 0.007462 1.738105 2.328145 -0.196883 0.122871 1.386931 0.040715 1.499240 0.000174 54 H 6.423941 7.894571 14.176754 0.127073 1.031315 0.77230323E+01 0.74539203E+02 1.644031 1.589390 -0.712634 2.539396 0.999652 3.296756 8.908947 0.517374 1.226605 -0.722391 0.020566 0.007745 -0.018471 0.028707 0.004769 0.001083 -0.004692 0.012393 0.019259 -0.012259 0.004539 0.007720 1.664180 2.073537 0.249559 -0.239826 1.433582 -0.092368 1.485419 0.001826 55 H 5.270068 8.182068 0.736248 0.139948 1.133020 0.86592148E+01 0.85632714E+02 1.727497 1.665850 -0.955634 2.434636 0.997925 3.289262 8.872580 0.515371 1.201779 -0.729206 -0.015212 0.017839 0.021993 0.032145 -0.003429 0.003823 0.010545 0.000778 0.021099 -0.012828 -0.000755 0.013583 1.743608 1.737697 -0.335704 -0.205244 1.830566 0.307213 1.662560 -0.000055 56 H 4.661005 7.542156 8.363432 0.255885 0.695949 0.46695929E+01 0.40830281E+02 1.395711 1.337770 -0.998265 2.469060 0.999063 3.014128 8.468026 0.487402 1.437193 -0.675828 0.029381 0.004934 0.012408 0.032273 0.003776 -0.006035 -0.006505 0.006673 0.019607 -0.009487 -0.003543 0.013030 1.440895 1.881657 -0.214660 0.131436 1.186227 -0.068815 1.254802 0.000813 57 H 3.459612 7.937464 10.035539 0.148527 0.981432 0.73058344E+01 0.70062729E+02 1.645685 1.589535 -0.730163 2.550798 0.999532 3.249054 8.968549 0.492479 1.296885 -0.707087 0.017878 0.006525 0.022899 0.029775 0.003520 0.002169 0.000531 0.008964 0.014952 -0.008194 0.001702 0.006492 1.672857 1.622867 -0.021285 0.364887 1.326231 0.059580 2.069474 0.000545 58 H 2.325148 8.492750 9.106912 0.149008 0.953715 0.72712380E+01 0.70929348E+02 1.710110 1.659212 -1.327017 2.266263 0.993225 3.709028 10.959282 0.442244 1.419798 -0.678775 -0.018903 0.022991 -0.009904 0.031369 -0.003410 0.001800 -0.002302 0.011396 -0.000452 -0.007032 -0.000429 0.007461 1.738100 1.792735 -0.505996 0.026177 1.922330 -0.126768 1.499235 0.000174 59 H 3.624929 9.510582 7.520146 0.127073 1.031321 0.77230911E+01 0.74539932E+02 1.644039 1.589397 -0.712655 2.539386 0.999652 3.296771 8.909005 0.517372 1.226606 -0.722390 -0.003576 0.021683 0.018471 0.028708 -0.002982 0.004605 0.001408 -0.014457 0.019258 -0.012259 0.004539 0.007719 1.664188 1.377453 -0.152331 -0.039920 2.129685 0.253881 1.485425 0.001826 60 H 4.450845 8.655047 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-0.015999 -0.080989 0.099001 -0.122072 0.041428 0.080644 9.503476 6.644456 -2.374117 2.209470 12.111856 -3.383328 9.754118 0.000355 170 O 1.317852 6.553306 10.536015 -0.663125 45.240822 0.66130186E+03 0.16726376E+05 10.062292 8.001120 0.232248 2.101715 0.996161 29.273892 78.691174 0.667069 0.363022 -1.136875 0.051742 -0.067230 -0.043105 0.095159 -0.034905 0.015680 -0.034387 0.072897 0.108473 -0.075062 0.010514 0.064548 11.609972 12.020738 -1.250435 -6.670225 6.580432 1.436311 16.228745 0.008878 171 O -0.605716 9.407408 6.383228 -0.676315 39.635905 0.74906161E+03 0.19587093E+05 9.273383 8.581281 -0.028952 2.009273 0.994925 30.258441 83.277047 0.635383 0.368653 -1.130110 -0.017717 0.022854 0.043976 0.052631 -0.002387 0.012260 -0.075711 0.084052 -0.024241 -0.100449 0.038569 0.061880 9.693991 11.524716 -0.013841 0.221505 9.416637 2.463592 8.140619 -0.001613 172 O 0.817885 10.730125 8.798816 -0.528332 32.123526 0.50250134E+03 0.11842313E+05 7.920596 6.876826 0.663070 2.280814 0.997669 26.602283 68.567009 0.736439 0.352915 -1.147270 -0.008903 -0.000166 0.016782 0.018998 0.027672 -0.029537 -0.010832 -0.097775 0.122207 -0.082089 0.022711 0.059378 8.641758 6.655479 1.559457 -1.860171 9.167333 -4.052241 10.102461 0.055721 173 O -2.445622 8.743151 5.392403 -0.612593 35.436071 0.54377676E+03 0.13101294E+05 8.531262 7.204360 0.427722 2.180594 0.994998 28.160099 73.955494 0.710250 0.357933 -1.140537 -0.010272 0.004798 0.009747 0.014951 0.078900 0.030938 -0.021592 -0.111297 0.099008 -0.122080 0.041430 0.080650 9.503540 8.688918 3.554474 1.825312 10.067484 3.605209 9.754219 0.000355 174 O 0.358745 9.457256 10.536015 -0.663122 45.237442 0.66125690E+03 0.16724895E+05 10.061663 8.000742 0.232569 2.101826 0.996160 29.273221 78.687645 0.667101 0.363012 -1.136887 0.032354 0.078424 -0.043109 0.095160 -0.014117 0.021935 0.030789 -0.096920 0.108444 -0.075066 0.010503 0.064563 11.609134 6.857271 -1.730376 2.091080 11.742773 -6.494038 16.227358 0.008879 175 O -1.151196 6.364346 6.383228 -0.676362 39.639838 0.74915448E+03 0.19590174E+05 9.274035 8.581834 -0.029378 2.009111 0.994924 30.260302 83.284198 0.635359 0.368655 -1.130106 -0.010950 -0.026778 0.044011 0.052668 -0.035213 0.059474 0.048502 -0.046162 -0.024270 -0.100501 0.038589 0.061913 9.694735 9.932420 -0.905813 -2.244654 11.010328 -1.040224 8.141458 -0.001615 176 O -3.008503 6.935862 8.798816 -0.528326 32.123041 0.50248976E+03 0.11841968E+05 7.920515 6.876743 0.663085 2.280825 0.997669 26.602016 68.566036 0.736444 0.352915 -1.147271 0.004596 -0.007624 0.016780 0.018995 0.028504 0.024144 -0.020165 0.096817 0.122199 -0.082089 0.022717 0.059371 8.641688 9.889811 0.307936 4.439400 5.932854 0.415152 10.102400 0.055721 177 O 0.344020 5.103070 5.392403 -0.612591 35.436331 0.54378296E+03 0.13101489E+05 8.531321 7.204416 0.427559 2.180538 0.994998 28.160213 73.956075 0.710244 0.357934 -1.140535 0.000991 -0.011308 0.009746 0.014961 0.008753 0.003231 0.037593 0.192303 0.099038 -0.122085 0.041440 0.080645 9.503604 12.801176 -1.180382 -4.034835 5.955387 -0.221852 9.754249 0.000355 178 O -1.676596 7.174670 10.536015 -0.663112 45.238679 0.66127322E+03 0.16725450E+05 10.061937 8.000916 0.232250 2.101724 0.996162 29.273383 78.689025 0.667082 0.363019 -1.136879 -0.084087 -0.011191 -0.043109 0.095154 0.049022 -0.037605 0.003600 0.024013 0.108454 -0.075055 0.010514 0.064540 11.609491 9.023158 2.980707 4.578776 9.577281 5.058026 16.228035 0.008877 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 5.998723 The total net atomic charge of the unit cell is 0.000003 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= 57402 The rms potential error without charges in kcal/mol is= 6.52992 The rms potential error with partial charges in kcal/mol is= 0.68266 The RRMSE value at monopole order= 0.10454 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.67614 The RRMSE value at monopole order with cloud penetration is= 0.10354 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.61710 The RRMSE value at dipole order= 0.09450 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.60812 The RRMSE value at dipole order with cloud penetration= 0.09313 ****************************************************** 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.