58 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 10.567100 0.000000 0.000000 }, { -3.398080 10.005831 0.000000 }, { 5.042643 3.958191 8.839557 }] Sm 5.708548 8.810115 5.481940 2.182362 Sm 12.184953 4.169875 7.777396 2.182766 Sm 6.503115 5.153907 3.357617 2.182365 Sm 0.026710 9.794147 1.062161 2.182768 H 12.014803 8.500895 7.505668 0.163861 H 1.780004 8.868499 6.025042 0.187773 H 10.035440 6.751303 6.337962 0.180789 H 9.864243 10.041737 5.753668 0.162314 H 10.105463 10.474600 7.234293 0.187895 H 8.844088 7.604889 6.921373 0.182318 H 0.196860 5.463127 1.333889 0.163861 H 10.431659 5.095523 2.814515 0.187773 H 2.176223 7.212719 2.501595 0.180789 H 2.347420 3.922285 3.085889 0.162313 H 2.106200 3.489422 1.605264 0.187895 H 3.367575 6.359133 1.918184 0.182318 C 3.006776 9.785416 7.350976 0.738483 C 2.177004 8.621911 6.875407 -0.543421 C 2.863978 7.280221 6.696848 0.807920 C 8.207319 6.222845 5.526491 0.735398 C 10.579183 11.931066 5.908360 0.740922 C 9.744309 10.771217 6.383928 -0.543269 C 8.252970 10.990253 6.562487 0.809726 C 8.931571 5.703932 7.732844 0.733639 C 9.204887 4.178606 1.488581 0.738483 C 10.034659 5.342111 1.964150 -0.543421 C 9.347685 6.683801 2.142709 0.807920 C 4.004344 7.741177 3.313066 0.735398 C 1.632480 2.032956 2.931197 0.740921 C 2.467354 3.192805 2.455629 -0.543266 C 3.958693 2.973769 2.277070 0.809725 C 3.280092 8.260090 1.106713 0.733640 C 9.111423 6.719829 6.629668 -0.486592 C 3.100240 7.244193 2.209889 -0.486594 O 4.157173 9.980253 6.845353 -0.775982 O 2.503508 10.551814 8.202225 -0.578176 O 4.039487 7.232959 6.262826 -0.689275 O 12.744617 6.262370 6.948776 -0.765773 O 8.504317 5.149967 4.936009 -0.616331 O 7.154516 6.851481 5.232134 -0.785096 O 13.791816 3.077183 6.413983 -0.777840 O 0.899610 11.700980 5.057111 -0.578581 O 7.830209 12.088127 6.996509 -0.689508 O 7.509929 10.012941 6.310560 -0.766767 O 7.820172 5.640148 8.323327 -0.614771 O 9.865368 4.909199 8.027202 -0.784786 O 8.054490 3.983769 1.994204 -0.775982 O 9.708155 3.412208 0.637332 -0.578176 O 8.172176 6.731063 2.576731 -0.689275 O -0.532954 7.701652 1.890781 -0.765773 O 3.707346 8.814055 3.903548 -0.616331 O 5.057147 7.112541 3.607423 -0.785096 O -1.580153 10.886839 2.425574 -0.777840 O 11.312053 2.263042 3.782446 -0.578581 O 4.381454 1.875895 1.843048 -0.689507 O 4.701734 3.951081 2.528997 -0.766767 O 4.391491 8.323874 0.516230 -0.614771 O 2.346295 9.054823 0.812355 -0.784786 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 Sm 5.708548 8.810115 5.481940 2.182362 96.980725 0.20752481E+04 0.64023748E+05 13.442379 11.819639 3.434235 2.794428 0.997958 74.874181 167.154270 0.786440 0.252447 -1.358477 0.020519 0.002568 0.036412 0.041874 -0.019397 -0.001295 -0.139081 -0.283530 0.352858 -0.202352 -0.038412 0.240764 14.795089 19.167308 2.536396 0.442590 13.095745 2.576762 12.122213 -0.000008 2 Sm 12.184953 4.169875 7.777396 2.182766 96.974665 0.20752246E+04 0.64022388E+05 13.441063 11.819148 3.427230 2.792324 0.997978 74.876852 167.155529 0.786504 0.252429 -1.358511 -0.004109 0.019454 -0.034648 0.039948 0.070303 0.130143 0.046217 0.249264 0.351111 -0.202148 -0.037398 0.239546 14.792974 12.179439 0.162392 -2.297917 20.078215 -1.247305 12.121268 -0.000008 3 Sm 6.503115 5.153907 3.357617 2.182365 96.980685 0.20752471E+04 0.64023709E+05 13.442375 11.819635 3.434237 2.794429 0.997958 74.874174 167.154239 0.786440 0.252447 -1.358477 -0.020519 -0.002567 -0.036412 0.041874 -0.019397 -0.001295 -0.139081 -0.283530 0.352859 -0.202352 -0.038412 0.240764 14.795084 19.167302 2.536394 0.442590 13.095740 2.576761 12.122209 -0.000008 4 Sm 0.026710 9.794147 1.062161 2.182768 96.974600 0.20752229E+04 0.64022321E+05 13.441056 11.819142 3.427234 2.792325 0.997978 74.876838 167.155475 0.786504 0.252429 -1.358511 0.004109 -0.019454 0.034649 0.039949 0.070303 0.130143 0.046217 0.249264 0.351111 -0.202148 -0.037398 0.239545 14.792966 12.179433 0.162391 -2.297915 20.078203 -1.247305 12.121262 -0.000008 5 H 12.014803 8.500895 7.505668 0.163861 1.004367 0.78927866E+01 0.78186007E+02 1.742893 1.709397 -1.190091 2.331929 0.996491 3.595708 10.528849 0.445370 1.388311 -0.686097 -0.010439 -0.002872 0.017174 0.020302 0.002493 -0.006112 -0.005530 0.005251 0.003603 -0.007284 -0.002866 0.010149 1.748792 1.951804 0.063843 -0.311870 1.537391 -0.039531 1.757182 0.000006 6 H 1.780004 8.868499 6.025042 0.187773 0.905308 0.69005689E+01 0.66141034E+02 1.636207 1.606540 -1.071012 2.404200 0.996513 3.379709 9.754697 0.455607 1.402586 -0.683913 -0.007512 0.010195 -0.017851 0.021886 0.001979 0.003643 0.001110 -0.001047 0.011692 -0.004731 -0.001281 0.006013 1.645248 1.553999 -0.132029 0.243804 1.461660 -0.146783 1.920087 0.000004 7 H 10.035440 6.751303 6.337962 0.180789 0.863920 0.62742746E+01 0.58443916E+02 1.556499 1.508200 -0.988987 2.440105 0.998514 3.239212 9.073495 0.483665 1.359520 -0.692575 0.019056 0.003042 -0.007342 0.020647 0.003937 -0.006514 -0.000986 0.001974 0.014777 -0.007675 -0.001985 0.009660 1.577693 2.023296 0.079364 -0.151233 1.337847 -0.017141 1.371937 0.000005 8 H 9.864243 10.041737 5.753668 0.162314 1.006468 0.79120758E+01 0.78406242E+02 1.743591 1.710091 -1.182321 2.334553 0.996459 3.599010 10.532276 0.445930 1.386051 -0.686540 0.000759 -0.011670 -0.017624 0.021151 0.000326 0.003154 0.007328 -0.007201 0.003726 -0.007081 -0.002805 0.009886 1.749494 1.542104 -0.075550 -0.062865 1.948596 0.307997 1.757783 0.000006 9 H 10.105463 10.474600 7.234293 0.187895 0.904820 0.68957078E+01 0.66079923E+02 1.635286 1.605713 -1.072699 2.403620 0.996533 3.378548 9.748889 0.455855 1.402130 -0.683999 0.012135 -0.003821 0.017704 0.021801 0.001932 0.000205 -0.003791 -0.001826 0.011811 -0.004815 -0.001228 0.006043 1.644298 1.550821 -0.132668 0.217066 1.463331 -0.183321 1.918743 0.000004 10 H 8.844088 7.604889 6.921373 0.182318 0.861336 0.62528968E+01 0.58217889E+02 1.556022 1.507754 -1.004841 2.434326 0.998381 3.235980 9.073941 0.482525 1.363362 -0.691816 -0.003125 0.018436 0.007096 0.020000 0.002504 -0.001323 0.006470 -0.006233 0.014903 -0.007732 -0.001902 0.009634 1.577207 1.360034 -0.145744 -0.032403 2.000069 0.148621 1.371519 0.000005 11 H 0.196860 5.463127 1.333889 0.163861 1.004366 0.78927828E+01 0.78185959E+02 1.742893 1.709396 -1.190090 2.331929 0.996491 3.595707 10.528845 0.445370 1.388311 -0.686097 0.010439 0.002872 -0.017174 0.020302 0.002493 -0.006112 -0.005530 0.005251 0.003603 -0.007284 -0.002866 0.010149 1.748792 1.951803 0.063843 -0.311870 1.537391 -0.039531 1.757182 0.000006 12 H 10.431659 5.095523 2.814515 0.187773 0.905308 0.69005732E+01 0.66141088E+02 1.636208 1.606541 -1.071013 2.404200 0.996513 3.379710 9.754702 0.455607 1.402587 -0.683913 0.007512 -0.010195 0.017851 0.021886 0.001979 0.003643 0.001110 -0.001047 0.011692 -0.004731 -0.001281 0.006013 1.645249 1.553999 -0.132029 0.243805 1.461660 -0.146783 1.920088 0.000004 13 H 2.176223 7.212719 2.501595 0.180789 0.863921 0.62742779E+01 0.58443953E+02 1.556499 1.508200 -0.988987 2.440105 0.998514 3.239213 9.073497 0.483665 1.359520 -0.692575 -0.019056 -0.003042 0.007342 0.020647 0.003937 -0.006514 -0.000986 0.001974 0.014777 -0.007675 -0.001985 0.009660 1.577693 2.023296 0.079364 -0.151233 1.337847 -0.017141 1.371937 0.000005 14 H 2.347420 3.922285 3.085889 0.162313 1.006471 0.79121002E+01 0.78406537E+02 1.743593 1.710093 -1.182323 2.334551 0.996459 3.599015 10.532291 0.445930 1.386050 -0.686540 -0.000759 0.011670 0.017624 0.021151 0.000326 0.003154 0.007328 -0.007201 0.003726 -0.007081 -0.002805 0.009886 1.749497 1.542106 -0.075550 -0.062865 1.948599 0.307998 1.757785 0.000006 15 H 2.106200 3.489422 1.605264 0.187895 0.904822 0.68957268E+01 0.66080147E+02 1.635288 1.605715 -1.072700 2.403619 0.996533 3.378552 9.748902 0.455855 1.402130 -0.683999 -0.012135 0.003821 -0.017704 0.021801 0.001932 0.000205 -0.003791 -0.001826 0.011811 -0.004816 -0.001228 0.006043 1.644300 1.550823 -0.132668 0.217067 1.463332 -0.183322 1.918745 0.000004 16 H 3.367575 6.359133 1.918184 0.182318 0.861336 0.62528984E+01 0.58217910E+02 1.556023 1.507755 -1.004841 2.434326 0.998381 3.235981 9.073946 0.482525 1.363362 -0.691816 0.003125 -0.018436 -0.007096 0.020000 0.002504 -0.001323 0.006470 -0.006233 0.014903 -0.007732 -0.001902 0.009634 1.577208 1.360035 -0.145744 -0.032403 2.000069 0.148621 1.371519 0.000005 17 C 3.006776 9.785416 7.350976 0.738483 19.041184 0.23284200E+03 0.48103355E+04 6.973566 5.732480 -0.503151 1.915144 0.998735 22.083147 64.965513 0.560192 0.529243 -0.975744 0.029669 0.020078 -0.017407 0.039830 -0.005293 0.061252 -0.068765 -0.024404 0.075038 -0.084966 -0.018443 0.103410 7.489719 8.088546 0.863090 -1.299388 7.613079 2.375175 6.767533 0.000015 18 C 2.177004 8.621911 6.875407 -0.543421 33.161465 0.55829924E+03 0.13973351E+05 8.804787 7.667126 -0.327501 1.865710 0.996827 33.279742 98.733895 0.619788 0.394848 -1.078386 0.017148 0.012201 0.008016 0.022520 0.005167 -0.012725 -0.023168 0.011439 0.042683 -0.026293 -0.006638 0.032931 9.413476 8.651073 0.098924 0.367380 12.153182 1.500770 7.436173 0.000012 19 C 2.863978 7.280221 6.696848 0.807920 19.128925 0.21196806E+03 0.42737405E+04 6.963090 5.450365 -0.550052 1.905305 0.997819 21.102972 61.156230 0.578038 0.525548 -0.978307 0.011433 -0.052474 0.003603 0.053826 -0.015467 0.049615 0.024272 0.015907 0.250363 -0.074559 -0.029110 0.103669 7.727674 8.593546 0.914450 -1.877510 9.641199 -0.168671 4.948276 0.000009 20 C 8.207319 6.222845 5.526491 0.735398 19.763330 0.22725130E+03 0.46317678E+04 6.970199 5.511055 -0.212651 2.003760 0.999503 21.469037 61.225305 0.599613 0.501181 -0.996520 -0.008961 0.016793 -0.012094 0.022552 0.033583 -0.067512 -0.064874 0.012176 0.059582 -0.072175 -0.043413 0.115588 7.815646 8.028469 -1.455839 2.770365 6.653795 1.365771 8.764674 0.000004 21 C 10.579183 11.931066 5.908360 0.740922 19.002080 0.23225875E+03 0.47952495E+04 6.965422 5.726242 -0.499183 1.916598 0.998721 22.048866 64.842863 0.560362 0.529418 -0.975669 0.008713 0.036098 0.016571 0.040664 0.003513 0.084208 -0.035557 0.024260 0.075284 -0.084631 -0.017812 0.102443 7.480833 7.127908 0.539222 -2.662878 8.555293 0.466057 6.759299 0.000015 22 C 9.744309 10.771217 6.383928 -0.543269 33.194494 0.55904385E+03 0.13997631E+05 8.814364 7.675496 -0.329924 1.864668 0.996768 33.304162 98.848868 0.619012 0.395183 -1.078081 0.007188 0.018121 -0.009177 0.021547 0.000266 0.016838 0.020968 -0.014646 0.046330 -0.026245 -0.007834 0.034079 9.423897 11.744946 1.147336 -1.304383 9.084629 -0.830619 7.442117 0.000012 23 C 8.252970 10.990253 6.562487 0.809726 19.082339 0.21134903E+03 0.42580058E+04 6.952287 5.442568 -0.551893 1.905243 0.997842 21.066598 61.020996 0.578444 0.525580 -0.978324 -0.053876 -0.006687 -0.003935 0.054432 -0.016939 -0.007791 -0.055266 0.007980 0.249523 -0.075231 -0.028426 0.103657 7.715360 8.961128 1.040971 -0.443450 9.243829 1.828963 4.941121 0.000009 24 C 8.931571 5.703932 7.732844 0.733639 19.785955 0.22756048E+03 0.46397992E+04 6.975858 5.515085 -0.211707 2.003765 0.999514 21.487415 61.295746 0.599328 0.501232 -0.996461 0.019768 -0.002378 0.010924 0.022711 0.023424 0.040752 0.084094 -0.051882 0.061579 -0.071727 -0.044209 0.115936 7.822230 7.688562 -1.574590 -0.402664 7.005469 -3.065631 8.772659 0.000004 25 C 9.204887 4.178606 1.488581 0.738483 19.041190 0.23284208E+03 0.48103377E+04 6.973567 5.732481 -0.503152 1.915144 0.998735 22.083152 64.965534 0.560192 0.529243 -0.975744 -0.029670 -0.020078 0.017407 0.039830 -0.005293 0.061252 -0.068765 -0.024405 0.075038 -0.084966 -0.018444 0.103410 7.489721 8.088548 0.863091 -1.299389 7.613081 2.375176 6.767534 0.000015 26 C 10.034659 5.342111 1.964150 -0.543421 33.161468 0.55829930E+03 0.13973354E+05 8.804788 7.667127 -0.327501 1.865710 0.996827 33.279745 98.733910 0.619788 0.394848 -1.078386 -0.017148 -0.012201 -0.008016 0.022520 0.005167 -0.012725 -0.023168 0.011439 0.042684 -0.026292 -0.006639 0.032931 9.413477 8.651074 0.098924 0.367381 12.153184 1.500769 7.436173 0.000012 27 C 9.347685 6.683801 2.142709 0.807920 19.128923 0.21196803E+03 0.42737398E+04 6.963089 5.450364 -0.550052 1.905305 0.997819 21.102970 61.156222 0.578038 0.525548 -0.978307 -0.011433 0.052474 -0.003603 0.053826 -0.015468 0.049615 0.024272 0.015907 0.250363 -0.074559 -0.029110 0.103669 7.727673 8.593546 0.914449 -1.877509 9.641199 -0.168671 4.948276 0.000009 28 C 4.004344 7.741177 3.313066 0.735398 19.763326 0.22725124E+03 0.46317664E+04 6.970198 5.511055 -0.212651 2.003760 0.999503 21.469033 61.225292 0.599613 0.501181 -0.996520 0.008961 -0.016793 0.012094 0.022552 0.033583 -0.067512 -0.064875 0.012176 0.059582 -0.072175 -0.043413 0.115589 7.815645 8.028468 -1.455838 2.770365 6.653795 1.365771 8.764673 0.000004 29 C 1.632480 2.032956 2.931197 0.740921 19.002090 0.23225891E+03 0.47952534E+04 6.965423 5.726244 -0.499183 1.916598 0.998721 22.048872 64.842879 0.560362 0.529418 -0.975669 -0.008713 -0.036098 -0.016571 0.040664 0.003513 0.084208 -0.035557 0.024261 0.075283 -0.084631 -0.017812 0.102443 7.480835 7.127909 0.539222 -2.662878 8.555296 0.466057 6.759300 0.000015 30 C 2.467354 3.192805 2.455629 -0.543266 33.194437 0.55904259E+03 0.13997591E+05 8.814353 7.675486 -0.329923 1.864668 0.996768 33.304128 98.848734 0.619013 0.395183 -1.078081 -0.007188 -0.018121 0.009177 0.021547 0.000266 0.016838 0.020968 -0.014646 0.046331 -0.026245 -0.007834 0.034079 9.423885 11.744927 1.147333 -1.304379 9.084618 -0.830617 7.442110 0.000012 31 C 3.958693 2.973769 2.277070 0.809725 19.082349 0.21134918E+03 0.42580097E+04 6.952290 5.442570 -0.551894 1.905242 0.997842 21.066606 61.021030 0.578444 0.525580 -0.978324 0.053876 0.006687 0.003935 0.054432 -0.016939 -0.007791 -0.055266 0.007980 0.249524 -0.075232 -0.028426 0.103658 7.715363 8.961133 1.040971 -0.443450 9.243834 1.828964 4.941123 0.000009 32 C 3.280092 8.260090 1.106713 0.733640 19.785948 0.22756038E+03 0.46397968E+04 6.975857 5.515084 -0.211708 2.003765 0.999514 21.487410 61.295731 0.599328 0.501232 -0.996461 -0.019768 0.002378 -0.010924 0.022711 0.023424 0.040752 0.084094 -0.051882 0.061579 -0.071727 -0.044209 0.115936 7.822228 7.688560 -1.574590 -0.402664 7.005468 -3.065630 8.772657 0.000004 33 C 9.111423 6.719829 6.629668 -0.486592 32.253704 0.49995151E+03 0.12120753E+05 8.650134 7.259238 -0.149010 1.951806 0.995920 30.978118 89.205602 0.639174 0.395262 -1.082698 0.004205 0.003594 -0.000694 0.005575 -0.002521 -0.003731 0.002390 0.003759 0.063287 -0.013699 -0.008068 0.021767 9.609350 8.664402 0.462117 2.048879 8.979068 -1.468577 11.184580 0.000002 34 C 3.100240 7.244193 2.209889 -0.486594 32.253729 0.49995199E+03 0.12120768E+05 8.650140 7.259242 -0.149011 1.951805 0.995920 30.978136 89.205679 0.639173 0.395262 -1.082697 -0.004205 -0.003594 0.000694 0.005575 -0.002521 -0.003731 0.002390 0.003758 0.063287 -0.013699 -0.008068 0.021767 9.609357 8.664408 0.462117 2.048881 8.979074 -1.468579 11.184589 0.000002 35 O 4.157173 9.980253 6.845353 -0.775982 45.039030 0.79312604E+03 0.21109168E+05 10.102883 8.832216 0.018038 1.986234 0.997145 32.691482 91.781328 0.623949 0.368832 -1.126154 -0.105088 0.059489 0.063518 0.136445 -0.012963 0.004442 -0.057788 0.067714 0.052972 -0.078457 0.022175 0.056282 10.682763 15.287904 1.054915 -4.139024 7.603251 0.452720 9.157134 0.000017 36 O 2.503508 10.551814 8.202225 -0.578176 32.303969 0.53092464E+03 0.12709240E+05 7.951630 7.092294 0.745220 2.280151 0.997030 27.953679 73.061092 0.720191 0.355281 -1.143212 0.013827 -0.001219 -0.011318 0.017910 -0.119352 0.026144 -0.009074 -0.005625 0.276803 -0.166117 0.056457 0.109660 8.322800 6.898278 -1.775128 -1.244660 8.306898 3.296584 9.763224 0.000022 37 O 4.039487 7.232959 6.262826 -0.689275 43.094499 0.70953306E+03 0.18341505E+05 9.875960 8.392079 0.022420 2.022373 0.994898 30.437083 83.852098 0.636570 0.372218 -1.125070 -0.053766 -0.058034 0.021801 0.082061 0.005675 0.020112 -0.000100 0.106222 0.228702 -0.091539 0.009277 0.082262 10.771376 15.513088 0.983256 -4.432351 7.360773 -0.173696 9.440267 0.000010 38 O 12.744617 6.262370 6.948776 -0.765773 49.131716 0.70912652E+03 0.18249328E+05 10.560262 8.193222 0.275009 2.085138 0.997947 30.972661 83.943829 0.670449 0.354991 -1.143410 0.046889 0.102774 -0.057092 0.126572 0.031564 0.023305 -0.006741 0.006831 0.095949 -0.052878 0.010109 0.042768 12.150872 11.013418 6.492747 -1.672698 18.295443 -2.476346 7.143755 0.000014 39 O 8.504317 5.149967 4.936009 -0.616331 32.012423 0.53323836E+03 0.12780382E+05 7.922460 7.120596 0.669139 2.258764 0.997202 28.090977 73.500400 0.716706 0.356568 -1.142012 0.090343 -0.006822 0.013540 0.091607 -0.011617 -0.079117 -0.001242 -0.116323 0.056573 -0.115210 0.048093 0.067117 8.302215 6.320093 -1.547425 -0.298385 9.116187 2.765036 9.470365 0.000005 40 O 7.154516 6.851481 5.232134 -0.785096 53.525397 0.84175222E+03 0.22704395E+05 11.388397 9.128016 -0.099196 1.957352 0.996638 32.494898 91.382942 0.611759 0.371193 -1.126079 0.057826 -0.023335 0.019129 0.065225 0.002738 -0.024000 -0.076241 0.116019 0.022148 -0.111562 0.034159 0.077403 12.928218 17.676886 -5.900696 3.565571 11.049650 -0.582962 10.058119 0.000002 41 O 13.791816 3.077183 6.413983 -0.777840 45.085376 0.79425091E+03 0.21146300E+05 10.108870 8.837780 0.012308 1.984524 0.997226 32.713905 91.855684 0.623835 0.368774 -1.126214 0.090460 -0.079503 -0.062826 0.135834 -0.030251 0.057090 0.012990 -0.037577 0.051080 -0.078210 0.021052 0.057159 10.688989 7.760112 -1.503094 -1.760524 15.144863 3.774629 9.161993 0.000017 42 O 0.899610 11.700980 5.057111 -0.578581 32.254319 0.52991464E+03 0.12677914E+05 7.940130 7.082487 0.754231 2.282881 0.997123 27.943223 72.992267 0.721219 0.354974 -1.143559 -0.004979 0.012889 0.011502 0.017978 -0.093160 0.016581 -0.021811 0.149567 0.279834 -0.166708 0.056823 0.109885 8.310566 9.228661 -0.977151 -3.515720 5.954996 0.118099 9.748040 0.000023 43 O 7.830209 12.088127 6.996509 -0.689508 43.066560 0.70898445E+03 0.18322347E+05 9.868329 8.385925 0.027806 2.024057 0.994958 30.433692 83.809957 0.637184 0.371960 -1.125353 -0.037635 -0.069192 -0.021685 0.081695 -0.028018 0.006546 -0.019350 -0.091690 0.229253 -0.091944 0.009319 0.082626 10.762879 7.599252 -1.700931 -1.259480 15.257192 4.248878 9.432193 0.000010 44 O 7.509929 10.012941 6.310560 -0.766767 49.221251 0.71077328E+03 0.18303073E+05 10.574987 8.204412 0.274803 2.084795 0.997953 30.998163 84.050371 0.669758 0.355136 -1.143245 0.082287 0.076783 0.056687 0.126017 0.022929 0.013699 -0.020214 -0.041916 0.095818 -0.052272 0.009490 0.042782 12.168213 13.609975 7.378525 1.809549 15.741530 2.383680 7.153134 0.000014 45 O 7.820172 5.640148 8.323327 -0.614771 31.977257 0.53245026E+03 0.12756670E+05 7.916302 7.115024 0.674838 2.260613 0.997181 28.074050 73.440237 0.717039 0.356537 -1.142046 -0.033916 0.083623 -0.014006 0.091319 0.026588 -0.025157 0.075155 0.108595 0.054652 -0.116044 0.048768 0.067276 8.295640 9.763081 -0.375732 -2.712495 5.662641 -0.605457 9.461199 0.000005 46 O 9.865368 4.909199 8.027202 -0.784786 53.561751 0.84242589E+03 0.22728514E+05 11.396519 9.133926 -0.104301 1.955927 0.996546 32.502362 91.434337 0.611297 0.371377 -1.125870 -0.041436 0.047630 -0.019749 0.066148 -0.032919 0.064620 0.047069 -0.094477 0.021614 -0.111282 0.034253 0.077029 12.937901 15.338920 -6.703822 1.701222 13.408852 -3.192814 10.065931 0.000001 47 O 8.054490 3.983769 1.994204 -0.775982 45.039041 0.79312629E+03 0.21109177E+05 10.102885 8.832217 0.018039 1.986234 0.997145 32.691487 91.781347 0.623949 0.368832 -1.126154 0.105089 -0.059490 -0.063518 0.136445 -0.012963 0.004442 -0.057789 0.067714 0.052971 -0.078457 0.022175 0.056282 10.682765 15.287907 1.054916 -4.139024 7.603252 0.452720 9.157135 0.000017 48 O 9.708155 3.412208 0.637332 -0.578176 32.303957 0.53092437E+03 0.12709232E+05 7.951628 7.092292 0.745221 2.280151 0.997030 27.953675 73.061073 0.720191 0.355281 -1.143212 -0.013827 0.001219 0.011318 0.017910 -0.119352 0.026144 -0.009074 -0.005626 0.276803 -0.166117 0.056457 0.109660 8.322798 6.898276 -1.775127 -1.244660 8.306896 3.296583 9.763221 0.000023 49 O 8.172176 6.731063 2.576731 -0.689275 43.094472 0.70953251E+03 0.18341487E+05 9.875955 8.392075 0.022421 2.022374 0.994898 30.437073 83.852057 0.636570 0.372218 -1.125070 0.053765 0.058034 -0.021801 0.082061 0.005674 0.020113 -0.000100 0.106223 0.228702 -0.091539 0.009277 0.082262 10.771371 15.513080 0.983255 -4.432348 7.360769 -0.173696 9.440262 0.000010 50 O -0.532954 7.701652 1.890781 -0.765773 49.131729 0.70912679E+03 0.18249337E+05 10.560265 8.193224 0.275008 2.085137 0.997947 30.972666 83.943849 0.670449 0.354991 -1.143410 -0.046889 -0.102773 0.057092 0.126572 0.031564 0.023305 -0.006741 0.006831 0.095949 -0.052878 0.010110 0.042768 12.150874 11.013420 6.492748 -1.672699 18.295447 -2.476346 7.143757 0.000014 51 O 3.707346 8.814055 3.903548 -0.616331 32.012394 0.53323774E+03 0.12780363E+05 7.922455 7.120591 0.669141 2.258765 0.997202 28.090964 73.500350 0.716706 0.356568 -1.142012 -0.090343 0.006822 -0.013540 0.091607 -0.011617 -0.079117 -0.001242 -0.116323 0.056573 -0.115210 0.048093 0.067117 8.302210 6.320089 -1.547423 -0.298384 9.116182 2.765034 9.470359 0.000005 52 O 5.057147 7.112541 3.607423 -0.785096 53.525392 0.84175216E+03 0.22704393E+05 11.388396 9.128015 -0.099195 1.957352 0.996638 32.494898 91.382936 0.611759 0.371193 -1.126079 -0.057826 0.023335 -0.019129 0.065225 0.002738 -0.024000 -0.076241 0.116019 0.022148 -0.111562 0.034159 0.077403 12.928216 17.676884 -5.900695 3.565572 11.049648 -0.582962 10.058118 0.000001 53 O -1.580153 10.886839 2.425574 -0.777840 45.085386 0.79425112E+03 0.21146308E+05 10.108871 8.837781 0.012308 1.984524 0.997226 32.713910 91.855702 0.623835 0.368774 -1.126214 -0.090460 0.079503 0.062827 0.135834 -0.030251 0.057090 0.012990 -0.037577 0.051081 -0.078211 0.021051 0.057159 10.688991 7.760113 -1.503095 -1.760524 15.144865 3.774630 9.161994 0.000017 54 O 11.312053 2.263042 3.782446 -0.578581 32.254306 0.52991436E+03 0.12677905E+05 7.940127 7.082484 0.754233 2.282881 0.997123 27.943220 72.992250 0.721219 0.354974 -1.143559 0.004979 -0.012889 -0.011502 0.017978 -0.093160 0.016581 -0.021810 0.149568 0.279833 -0.166708 0.056823 0.109885 8.310562 9.228657 -0.977151 -3.515718 5.954994 0.118099 9.748036 0.000023 55 O 4.381454 1.875895 1.843048 -0.689507 43.066516 0.70898352E+03 0.18322316E+05 9.868321 8.385919 0.027807 2.024058 0.994958 30.433676 83.809891 0.637185 0.371960 -1.125353 0.037635 0.069192 0.021685 0.081695 -0.028018 0.006546 -0.019350 -0.091691 0.229253 -0.091945 0.009319 0.082626 10.762870 7.599246 -1.700930 -1.259479 15.257180 4.248874 9.432185 0.000010 56 O 4.701734 3.951081 2.528997 -0.766767 49.221262 0.71077354E+03 0.18303081E+05 10.574988 8.204414 0.274803 2.084795 0.997953 30.998168 84.050390 0.669758 0.355136 -1.143245 -0.082287 -0.076783 -0.056687 0.126017 0.022929 0.013699 -0.020214 -0.041917 0.095818 -0.052272 0.009490 0.042782 12.168214 13.609977 7.378526 1.809550 15.741531 2.383680 7.153135 0.000014 57 O 4.391491 8.323874 0.516230 -0.614771 31.977241 0.53244993E+03 0.12756659E+05 7.916299 7.115021 0.674839 2.260613 0.997181 28.074044 73.440211 0.717039 0.356537 -1.142046 0.033916 -0.083622 0.014006 0.091319 0.026588 -0.025157 0.075155 0.108595 0.054652 -0.116044 0.048768 0.067276 8.295637 9.763077 -0.375732 -2.712494 5.662639 -0.605457 9.461195 0.000005 58 O 2.346295 9.054823 0.812355 -0.784786 53.561769 0.84242628E+03 0.22728528E+05 11.396521 9.133928 -0.104301 1.955927 0.996546 32.502369 91.434363 0.611297 0.371377 -1.125870 0.041436 -0.047630 0.019750 0.066149 -0.032919 0.064620 0.047069 -0.094476 0.021615 -0.111282 0.034253 0.077029 12.937904 15.338923 -6.703823 1.701222 13.408855 -3.192815 10.065934 0.000002 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000466 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= 6578 The rms potential error without charges in kcal/mol is= 6.05093 The rms potential error with partial charges in kcal/mol is= 0.77720 The RRMSE value at monopole order= 0.12844 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.77493 The RRMSE value at monopole order with cloud penetration is= 0.12807 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.33470 The RRMSE value at dipole order= 0.05531 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.33531 The RRMSE value at dipole order with cloud penetration= 0.05541 ****************************************************** 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.