68 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 9.884600 0.000000 0.000000 }, { -4.268350 8.915521 0.000000 }, { 4.527834 3.374403 12.099754 }] Dy 0.334685 4.812880 0.031701 2.083786 Dy 1.518123 4.067364 6.018176 2.083924 Dy 5.281565 4.102641 -0.031701 2.083783 Dy 8.625961 8.222560 6.081578 2.083923 H 10.230300 0.967789 1.782294 0.156700 H 5.672223 7.402032 2.181586 0.150799 H 7.929851 2.416928 4.267583 0.155760 H 5.816946 1.084146 3.868291 0.150269 H -0.086216 11.322135 10.317460 0.156699 H 4.471861 4.887892 9.918168 0.150798 H 2.214233 9.872996 7.832171 0.155760 H 8.595488 2.290257 8.231463 0.150269 C 7.900001 2.190412 0.469470 0.633202 C 3.810597 7.658177 1.332183 0.083442 C 9.482814 0.454841 1.576598 -0.165674 C 3.092583 6.370740 1.188196 0.655039 C 5.053283 7.981221 1.796813 -0.192726 C 0.099036 4.550351 3.202805 0.522970 C 8.329880 0.887222 1.004280 0.073356 C 5.770520 9.758554 5.580407 0.635911 C 2.583510 8.431157 4.717694 0.083388 C 7.789969 1.521223 4.473279 -0.163582 C 1.732344 7.227597 4.861681 0.654615 C 2.338270 9.691510 4.253064 -0.193056 C 1.383099 3.741468 2.847072 0.524673 C 4.409466 9.583550 5.045597 0.072122 C 2.244083 10.099512 11.630284 0.633202 C 6.333487 4.631747 10.767571 0.083442 C 4.929620 2.919562 10.523156 -0.165673 C 7.051501 5.919184 10.911558 0.655038 C 5.090801 4.308703 10.302941 -0.192726 C 10.045048 7.739573 8.896949 0.522970 C 1.814204 11.402702 11.095474 0.073356 C 4.373564 2.531370 6.519347 0.635911 C 7.560574 3.858767 7.382060 0.083388 C 2.354115 10.768701 7.626475 -0.163582 C 8.411740 5.062327 7.238073 0.654615 C 7.805814 2.598414 7.846690 -0.193056 C 8.760985 8.548456 9.252682 0.524674 C 5.734618 2.706374 7.054157 0.072121 O -1.138193 3.114277 0.467051 -0.710069 O 6.714332 2.283510 0.052029 -0.657854 O -0.525110 5.081762 2.266284 -0.591883 O 3.805565 5.331311 1.191826 -0.709364 O 3.175102 8.765858 0.869972 -0.085439 O 1.845057 6.389477 1.063568 -0.623251 O 9.666099 4.578519 4.406730 -0.623508 O 10.506666 2.005400 5.582826 -0.710736 O 6.366483 8.729326 5.997848 -0.659412 O 2.131926 3.407982 3.783593 -0.592131 O 0.486941 7.421835 4.858051 -0.708918 O 3.857012 8.336280 5.179905 -0.085144 O 2.287948 6.110468 4.986309 -0.623145 O 1.545627 3.467232 1.643147 -0.624064 O 11.282277 9.175647 11.632703 -0.710069 O 3.429752 10.006414 12.047725 -0.657854 O 10.669194 7.208162 9.833470 -0.591883 O 6.338519 6.958613 10.907928 -0.709364 O 6.968982 3.524066 11.229782 -0.085439 O 8.299027 5.900447 11.036186 -0.623250 O 0.477985 7.711405 7.693024 -0.623508 O -0.362582 10.284524 6.516928 -0.710736 O 3.777601 3.560598 6.101906 -0.659412 O 8.012158 8.881942 8.316161 -0.592131 O 9.657143 4.868089 7.241703 -0.708918 O 6.287072 3.953644 6.919849 -0.085144 O 7.856136 6.179456 7.113445 -0.623145 O 8.598457 8.822692 10.456607 -0.624064 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 Dy 0.334685 4.812880 0.031701 2.083786 99.416202 0.21367347E+04 0.66479154E+05 14.028163 12.370203 2.266336 2.474537 0.999847 70.825066 159.373779 0.733056 0.268556 -1.336111 0.001464 0.008533 -0.015263 0.017548 0.070646 -0.017065 -0.024845 -0.053282 0.104713 -0.092955 0.014191 0.078764 15.343751 16.766352 -0.968339 -0.196460 15.675369 -0.149383 13.589533 -0.000005 2 Dy 1.518123 4.067364 6.018176 2.083924 99.347108 0.21349670E+04 0.66410227E+05 14.020947 12.364388 2.266599 2.474780 0.999855 70.817522 159.338616 0.733292 0.268525 -1.336152 0.007507 0.005086 0.014604 0.017190 0.065047 0.014273 0.025356 -0.076701 0.107408 -0.093412 0.015634 0.077779 15.335403 16.624646 -1.031002 0.050309 15.799108 0.241553 13.582455 -0.000004 3 Dy 5.281565 4.102641 -0.031701 2.083783 99.416485 0.21367423E+04 0.66479454E+05 14.028196 12.370230 2.266335 2.474537 0.999847 70.825092 159.373939 0.733054 0.268556 -1.336110 -0.001464 -0.008534 0.015263 0.017548 0.070646 -0.017065 -0.024846 -0.053283 0.104712 -0.092955 0.014190 0.078764 15.343787 16.766392 -0.968343 -0.196461 15.675405 -0.149385 13.589565 -0.000004 4 Dy 8.625961 8.222560 6.081578 2.083923 99.347208 0.21349696E+04 0.66410328E+05 14.020957 12.364397 2.266599 2.474780 0.999855 70.817539 159.338685 0.733292 0.268525 -1.336152 -0.007507 -0.005086 -0.014604 0.017190 0.065047 0.014273 0.025356 -0.076701 0.107409 -0.093412 0.015634 0.077779 15.335415 16.624661 -1.031004 0.050309 15.799119 0.241553 13.582464 -0.000006 5 H 10.230300 0.967789 1.782294 0.156700 0.861349 0.60200240E+01 0.55257895E+02 1.524893 1.462419 -0.781123 2.542702 0.999855 3.123273 8.562234 0.500880 1.332222 -0.699129 0.035188 0.021013 0.009073 0.041977 0.001677 0.010273 -0.000282 0.006038 -0.031186 -0.015002 0.002043 0.012959 1.540732 1.723341 0.370054 0.119456 1.558515 0.125588 1.340340 0.000000 6 H 5.672223 7.402032 2.181586 0.150799 0.948575 0.68219165E+01 0.64134727E+02 1.584666 1.525956 -0.767536 2.542774 0.999853 3.112033 8.429634 0.508991 1.279997 -0.711354 0.028531 -0.021390 0.017779 0.039845 -0.001093 0.007763 -0.008972 0.005514 -0.033119 -0.017162 0.004104 0.013059 1.589980 1.667772 -0.335214 0.190374 1.620713 -0.173448 1.481456 0.000006 7 H 7.929851 2.416928 4.267583 0.155760 0.863660 0.60407764E+01 0.55499733E+02 1.527962 1.465219 -0.780615 2.542695 0.999860 3.129126 8.584083 0.500224 1.332734 -0.699017 0.003448 0.041322 -0.009591 0.042560 -0.001246 0.004544 -0.009046 -0.006208 -0.031690 -0.015023 0.002210 0.012813 1.543878 1.303388 0.168489 -0.061893 1.985444 -0.162517 1.342803 0.000000 8 H 5.816946 1.084146 3.868291 0.150269 0.949318 0.68328467E+01 0.64298163E+02 1.589566 1.530463 -0.767827 2.543686 0.999850 3.115889 8.459080 0.506330 1.285509 -0.710204 -0.031650 0.016216 -0.017890 0.039809 -0.003056 0.011538 -0.002990 -0.002166 -0.033284 -0.017293 0.004107 0.013186 1.594947 1.897094 -0.229648 0.239844 1.401892 -0.097302 1.485853 0.000006 9 H -0.086216 11.322135 10.317460 0.156699 0.861349 0.60200215E+01 0.55257868E+02 1.524894 1.462419 -0.781123 2.542702 0.999855 3.123272 8.562232 0.500879 1.332223 -0.699129 -0.035188 -0.021013 -0.009073 0.041977 0.001677 0.010273 -0.000282 0.006038 -0.031186 -0.015002 0.002043 0.012959 1.540732 1.723342 0.370054 0.119456 1.558516 0.125588 1.340340 0.000000 10 H 4.471861 4.887892 9.918168 0.150798 0.948576 0.68219287E+01 0.64134870E+02 1.584668 1.525957 -0.767537 2.542773 0.999853 3.112036 8.429644 0.508991 1.279997 -0.711354 -0.028531 0.021390 -0.017779 0.039845 -0.001093 0.007763 -0.008972 0.005514 -0.033119 -0.017162 0.004104 0.013059 1.589982 1.667774 -0.335215 0.190375 1.620715 -0.173449 1.481457 0.000006 11 H 2.214233 9.872996 7.832171 0.155760 0.863661 0.60407798E+01 0.55499772E+02 1.527963 1.465219 -0.780615 2.542695 0.999860 3.129127 8.584087 0.500224 1.332735 -0.699016 -0.003448 -0.041321 0.009591 0.042560 -0.001246 0.004544 -0.009046 -0.006208 -0.031690 -0.015023 0.002210 0.012813 1.543879 1.303388 0.168489 -0.061893 1.985444 -0.162517 1.342804 0.000001 12 H 8.595488 2.290257 8.231463 0.150269 0.949319 0.68328506E+01 0.64298206E+02 1.589566 1.530463 -0.767826 2.543686 0.999850 3.115890 8.459082 0.506331 1.285509 -0.710204 0.031650 -0.016216 0.017891 0.039809 -0.003056 0.011538 -0.002990 -0.002166 -0.033284 -0.017293 0.004107 0.013186 1.594947 1.897095 -0.229648 0.239844 1.401893 -0.097302 1.485853 0.000006 13 C 7.900001 2.190412 0.469470 0.633202 23.532013 0.23849269E+03 0.49082851E+04 7.620395 5.535501 -0.157866 2.010946 0.999236 22.360326 63.583755 0.617705 0.481804 -1.008776 -0.015367 0.067357 -0.045270 0.082598 0.018916 -0.011405 0.069041 0.027813 0.322279 -0.099418 -0.032085 0.131503 8.837267 9.656936 -0.661455 1.960486 11.370780 -2.189099 5.484086 0.000001 14 C 3.810597 7.658177 1.332183 0.083442 35.509974 0.42729604E+03 0.99788481E+04 9.597836 7.007214 0.037228 2.024919 0.999467 26.781508 76.148063 0.608641 0.430917 -1.057622 -0.012978 0.082385 -0.019113 0.085563 -0.036707 0.000752 -0.023122 -0.012496 -0.018674 -0.040850 -0.006016 0.046866 11.485626 10.326549 5.528483 1.184391 18.353336 0.739432 5.776993 -0.000012 15 C 9.482814 0.454841 1.576598 -0.165674 29.472846 0.46564848E+03 0.11176464E+05 8.391397 7.297059 -0.002954 1.969683 0.999081 30.226397 88.823419 0.595101 0.428814 -1.052687 0.035279 -0.038338 0.015296 0.054299 0.002913 0.005870 -0.006492 -0.009767 -0.052680 -0.020502 0.005256 0.015246 8.836178 9.184595 1.433400 1.388793 11.201959 -0.401972 6.121981 -0.000020 16 C 3.092583 6.370740 1.188196 0.655039 22.480038 0.24078070E+03 0.49854509E+04 7.580017 5.665670 -0.352999 1.954840 0.998543 22.401593 64.663509 0.591713 0.499933 -0.995848 -0.040880 -0.084360 0.014026 0.094787 -0.019050 -0.020831 -0.043331 -0.001195 0.343210 -0.086678 -0.039463 0.126140 8.754877 9.983418 2.142198 -0.206423 11.689939 0.972326 4.591275 -0.000002 17 C 5.053283 7.981221 1.796813 -0.192726 30.251664 0.47771177E+03 0.11539434E+05 8.504734 7.369493 -0.014794 1.960918 0.999315 30.806337 90.813861 0.594767 0.426325 -1.054232 0.039083 0.038354 0.013304 0.056352 0.004630 0.006146 -0.014612 0.009599 -0.022642 -0.021242 0.010389 0.010853 8.924552 9.214640 0.175534 1.522476 11.283580 -0.791537 6.275435 -0.000015 18 C 0.099036 4.550351 3.202805 0.522970 22.277875 0.26696682E+03 0.56342949E+04 7.266979 5.822295 -0.055795 2.035213 0.999226 23.286963 66.395633 0.609483 0.476170 -1.014822 -0.127421 0.075445 0.034299 0.152002 0.111667 0.011028 0.024913 -0.114377 -0.283043 -0.097708 -0.077631 0.175338 7.987904 6.614891 -1.376250 -0.151585 5.604896 -0.592109 11.743924 -0.000008 19 C 8.329880 0.887222 1.004280 0.073356 34.337991 0.42488611E+03 0.98885311E+04 9.296505 6.936065 0.096808 2.042576 0.999618 26.637434 75.110630 0.619815 0.424605 -1.063680 -0.030106 -0.080984 -0.000255 0.086399 0.050356 0.012641 0.012372 0.002873 -0.094956 -0.034768 -0.034533 0.069301 10.963125 8.317096 -2.123012 1.734681 17.830741 -3.829650 6.741537 -0.000011 20 C 5.770520 9.758554 5.580407 0.635911 23.505903 0.23819098E+03 0.49008410E+04 7.617230 5.533591 -0.156178 2.011525 0.999236 22.345870 63.548039 0.617505 0.482081 -1.008566 0.067391 0.014662 0.045349 0.082542 0.001480 -0.067708 -0.020776 -0.047523 0.320333 -0.099764 -0.031784 0.131547 8.833354 11.561299 0.251526 2.819764 9.456580 -0.822884 5.482183 0.000002 21 C 2.583510 8.431157 4.717694 0.083388 35.509175 0.42729949E+03 0.99792701E+04 9.599401 7.008632 0.034066 2.023807 0.999453 26.780669 76.154988 0.608379 0.431088 -1.057484 0.079427 0.024155 0.019266 0.085225 -0.017413 0.020011 0.008725 0.063004 -0.021064 -0.038914 -0.006493 0.045407 11.487060 12.549080 6.592102 -0.155377 16.133953 -1.388428 5.778148 -0.000012 22 C 7.789969 1.521223 4.473279 -0.163582 29.460908 0.46533228E+03 0.11168102E+05 8.392641 7.297039 -0.003517 1.969450 0.999021 30.219967 88.830626 0.594742 0.429103 -1.052404 -0.048937 0.015199 -0.014209 0.053177 0.005821 0.008790 -0.002562 0.000724 -0.055074 -0.021459 0.005704 0.015755 8.838040 9.711882 1.686305 0.962881 10.679903 -1.079395 6.122336 -0.000020 23 C 1.732344 7.227597 4.861681 0.654615 22.480772 0.24079983E+03 0.49856353E+04 7.578610 5.664866 -0.353721 1.954795 0.998545 22.397985 64.638563 0.591953 0.499752 -0.996000 -0.058369 -0.073044 -0.014302 0.094589 -0.011568 0.029754 0.036661 0.029314 0.342410 -0.085869 -0.039639 0.125507 8.753013 9.699900 2.006561 -0.965816 11.968713 -0.233737 4.590426 -0.000001 24 C 2.338270 9.691510 4.253064 -0.193056 30.269015 0.47805001E+03 0.11550175E+05 8.507842 7.370881 0.036893 1.973816 0.999048 30.822582 90.885410 0.594832 0.426184 -1.054271 0.016154 0.052253 -0.014544 0.056594 -0.001630 0.015592 0.000430 -0.013705 -0.023373 -0.021212 0.009628 0.011584 8.928379 10.767915 0.915595 1.373614 9.739776 -1.031906 6.277445 -0.000014 25 C 1.383099 3.741468 2.847072 0.524673 22.244666 0.26648863E+03 0.56216071E+04 7.259933 5.817091 -0.052050 2.036689 0.999166 23.263183 66.309619 0.609762 0.476172 -1.014834 0.122985 -0.082064 -0.034761 0.151882 0.113960 -0.017735 -0.020663 -0.100817 -0.286039 -0.098629 -0.076351 0.174980 7.979925 6.859348 -1.255250 0.468140 5.349547 0.391530 11.730879 -0.000009 26 C 4.409466 9.583550 5.045597 0.072122 34.344425 0.42500727E+03 0.98914698E+04 9.295819 6.935590 0.098968 2.043293 0.999606 26.638747 75.100245 0.620069 0.424426 -1.063855 -0.060312 -0.062948 -0.000421 0.087179 0.031174 -0.005934 -0.016538 -0.081212 -0.093847 -0.035619 -0.034265 0.069884 10.962265 17.709538 2.371298 4.204024 8.435639 0.088373 6.741618 -0.000010 27 C 2.244083 10.099512 11.630284 0.633202 23.532017 0.23849272E+03 0.49082860E+04 7.620396 5.535502 -0.157867 2.010945 0.999236 22.360329 63.583769 0.617705 0.481804 -1.008776 0.015367 -0.067357 0.045270 0.082598 0.018916 -0.011405 0.069041 0.027813 0.322279 -0.099418 -0.032085 0.131503 8.837269 9.656938 -0.661454 1.960486 11.370782 -2.189099 5.484087 0.000001 28 C 6.333487 4.631747 10.767571 0.083442 35.509962 0.42729592E+03 0.99788444E+04 9.597834 7.007213 0.037228 2.024920 0.999467 26.781502 76.148040 0.608641 0.430917 -1.057622 0.012978 -0.082385 0.019113 0.085563 -0.036707 0.000752 -0.023122 -0.012496 -0.018674 -0.040850 -0.006016 0.046866 11.485623 10.326547 5.528480 1.184390 18.353331 0.739431 5.776992 -0.000012 29 C 4.929620 2.919562 10.523156 -0.165673 29.472833 0.46564820E+03 0.11176456E+05 8.391392 7.297055 -0.002952 1.969684 0.999081 30.226386 88.823362 0.595102 0.428814 -1.052687 -0.035279 0.038338 -0.015296 0.054299 0.002913 0.005870 -0.006492 -0.009767 -0.052681 -0.020502 0.005256 0.015246 8.836173 9.184590 1.433399 1.388792 11.201953 -0.401972 6.121977 -0.000020 30 C 7.051501 5.919184 10.911558 0.655038 22.480030 0.24078061E+03 0.49854488E+04 7.580016 5.665670 -0.353000 1.954840 0.998543 22.401587 64.663491 0.591713 0.499934 -0.995847 0.040880 0.084360 -0.014026 0.094787 -0.019050 -0.020831 -0.043331 -0.001195 0.343211 -0.086678 -0.039463 0.126141 8.754876 9.983417 2.142198 -0.206423 11.689937 0.972326 4.591275 -0.000002 31 C 5.090801 4.308703 10.302941 -0.192726 30.251657 0.47771158E+03 0.11539428E+05 8.504732 7.369491 -0.014793 1.960918 0.999315 30.806332 90.813836 0.594767 0.426325 -1.054232 -0.039083 -0.038355 -0.013304 0.056352 0.004630 0.006146 -0.014612 0.009600 -0.022643 -0.021242 0.010389 0.010853 8.924550 9.214638 0.175532 1.522476 11.283577 -0.791537 6.275434 -0.000015 32 C 10.045048 7.739573 8.896949 0.522970 22.277874 0.26696681E+03 0.56342947E+04 7.266980 5.822295 -0.055796 2.035213 0.999226 23.286963 66.395640 0.609483 0.476170 -1.014822 0.127421 -0.075445 -0.034299 0.152002 0.111667 0.011028 0.024913 -0.114377 -0.283043 -0.097708 -0.077631 0.175338 7.987905 6.614891 -1.376250 -0.151585 5.604897 -0.592109 11.743926 -0.000009 33 C 1.814204 11.402702 11.095474 0.073356 34.337994 0.42488615E+03 0.98885321E+04 9.296505 6.936065 0.096808 2.042576 0.999618 26.637434 75.110628 0.619815 0.424605 -1.063680 0.030106 0.080984 0.000255 0.086399 0.050356 0.012641 0.012372 0.002874 -0.094956 -0.034768 -0.034533 0.069301 10.963125 8.317097 -2.123013 1.734682 17.830741 -3.829650 6.741538 -0.000011 34 C 4.373564 2.531370 6.519347 0.635911 23.505900 0.23819095E+03 0.49008401E+04 7.617228 5.533590 -0.156177 2.011526 0.999236 22.345866 63.548014 0.617506 0.482081 -1.008566 -0.067391 -0.014662 -0.045349 0.082542 0.001480 -0.067708 -0.020776 -0.047523 0.320332 -0.099764 -0.031784 0.131547 8.833351 11.561295 0.251526 2.819763 9.456577 -0.822883 5.482181 0.000001 35 C 7.560574 3.858767 7.382060 0.083388 35.509161 0.42729927E+03 0.99792640E+04 9.599400 7.008632 0.034066 2.023807 0.999453 26.780661 76.154969 0.608379 0.431088 -1.057483 -0.079427 -0.024155 -0.019265 0.085225 -0.017413 0.020011 0.008726 0.063005 -0.021064 -0.038915 -0.006493 0.045407 11.487059 12.549077 6.592101 -0.155378 16.133953 -1.388429 5.778148 -0.000012 36 C 2.354115 10.768701 7.626475 -0.163582 29.460922 0.46533257E+03 0.11168110E+05 8.392643 7.297042 -0.003518 1.969449 0.999021 30.219979 88.830673 0.594742 0.429103 -1.052404 0.048937 -0.015199 0.014209 0.053177 0.005821 0.008790 -0.002562 0.000724 -0.055075 -0.021459 0.005704 0.015755 8.838043 9.711885 1.686306 0.962881 10.679906 -1.079395 6.122337 -0.000021 37 C 8.411740 5.062327 7.238073 0.654615 22.480762 0.24079970E+03 0.49856321E+04 7.578609 5.664866 -0.353721 1.954795 0.998545 22.397979 64.638549 0.591953 0.499752 -0.996000 0.058369 0.073044 0.014302 0.094589 -0.011568 0.029754 0.036661 0.029314 0.342410 -0.085869 -0.039638 0.125507 8.753012 9.699899 2.006560 -0.965815 11.968712 -0.233737 4.590425 -0.000001 38 C 7.805814 2.598414 7.846690 -0.193056 30.269027 0.47805023E+03 0.11550181E+05 8.507844 7.370882 0.036893 1.973816 0.999048 30.822591 90.885441 0.594832 0.426184 -1.054271 -0.016154 -0.052253 0.014544 0.056594 -0.001630 0.015592 0.000430 -0.013705 -0.023373 -0.021212 0.009628 0.011584 8.928380 10.767916 0.915596 1.373614 9.739779 -1.031906 6.277446 -0.000014 39 C 8.760985 8.548456 9.252682 0.524674 22.244657 0.26648849E+03 0.56216034E+04 7.259930 5.817089 -0.052050 2.036689 0.999166 23.263175 66.309589 0.609762 0.476172 -1.014834 -0.122985 0.082064 0.034761 0.151882 0.113960 -0.017735 -0.020663 -0.100817 -0.286038 -0.098629 -0.076351 0.174980 7.979922 6.859346 -1.255249 0.468140 5.349545 0.391530 11.730875 -0.000008 40 C 5.734618 2.706374 7.054157 0.072121 34.344421 0.42500724E+03 0.98914688E+04 9.295818 6.935590 0.098969 2.043293 0.999606 26.638746 75.100240 0.620069 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0.58047203E+03 0.14252928E+05 8.892951 7.527127 0.270843 2.114990 0.997995 28.737656 76.846312 0.681514 0.366023 -1.131211 -0.025524 0.013215 0.097658 0.101800 0.072527 0.054867 -0.033031 -0.118888 -0.021808 -0.124757 0.026861 0.097897 9.697199 7.919667 -1.358304 3.165319 7.470090 -2.382368 13.701841 -0.000004 44 O 3.805565 5.331311 1.191826 -0.709364 41.708064 0.69734424E+03 0.17964655E+05 9.640959 8.297123 0.089147 2.032402 0.995998 30.870850 85.151096 0.642237 0.370202 -1.125586 -0.108728 0.050202 0.071511 0.139484 -0.037394 -0.026004 -0.020268 -0.049425 0.239159 -0.090886 0.004610 0.086276 10.428950 9.794194 -3.238510 -2.144319 13.686784 1.783644 7.805872 -0.000009 45 O 3.175102 8.765858 0.869972 -0.085439 21.173613 0.30324669E+03 0.63369375E+04 6.098903 5.396024 0.179371 2.186056 0.999242 21.933630 54.294364 0.814029 0.360067 -1.134666 0.146491 -0.007170 0.060051 0.158484 0.018022 0.000989 -0.033442 -0.158069 -0.180794 -0.067725 -0.049651 0.117376 6.503148 5.301940 0.750280 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-0.049865 -0.013218 -0.064869 0.209640 -0.085818 -0.003931 0.089749 11.955145 10.445842 5.015369 0.251344 18.250588 -0.727564 7.169006 -0.000016 49 O 6.366483 8.729326 5.997848 -0.659412 44.673958 0.61666175E+03 0.15352262E+05 10.044668 7.716081 0.214261 2.088833 0.996837 29.425080 78.894864 0.679521 0.362058 -1.135770 -0.109737 0.023402 0.075070 0.135001 -0.037928 -0.025258 -0.037036 -0.064095 0.168691 -0.088374 0.012737 0.075638 11.694582 14.496330 -5.863904 4.242901 12.323609 -3.334441 8.263806 0.000003 50 O 2.131926 3.407982 3.783593 -0.592131 37.326468 0.58061252E+03 0.14257246E+05 8.894597 7.528511 0.272982 2.115892 0.998030 28.736561 76.845812 0.681387 0.366069 -1.131175 0.022869 -0.017372 -0.097151 0.101307 0.091587 0.053604 -0.035228 -0.037415 -0.022781 -0.124546 0.026749 0.097797 9.699094 8.613910 -1.027375 3.516500 6.778809 -1.827208 13.704563 -0.000004 51 O 0.486941 7.421835 4.858051 -0.708918 41.659092 0.69633719E+03 0.17931518E+05 9.632131 8.290207 0.094464 2.034327 0.996145 30.852207 85.071554 0.642638 0.370120 -1.125693 0.092889 -0.077025 -0.071352 0.140187 -0.004637 0.007064 0.032487 0.089051 0.239406 -0.090981 0.004535 0.086446 10.418883 15.467912 -0.513651 -2.531484 7.990077 1.162417 7.798660 -0.000009 52 O 3.857012 8.336280 5.179905 -0.085144 21.151822 0.30288070E+03 0.63269583E+04 6.092501 5.390993 0.178469 2.186075 0.999255 21.928741 54.260485 0.814865 0.359830 -1.134929 -0.070271 0.129344 -0.059709 0.158850 0.072560 0.030752 0.014075 0.071413 -0.182797 -0.068236 -0.049406 0.117642 6.495771 8.562123 2.311845 0.916548 6.762264 0.077467 4.162926 -0.000002 53 O 2.287948 6.110468 4.986309 -0.623145 39.222165 0.60257570E+03 0.14918100E+05 9.233658 7.665240 0.303673 2.135751 0.995289 28.743391 76.901761 0.676602 0.365655 -1.132743 0.024053 0.049958 -0.072076 0.090935 -0.069311 0.013578 0.029478 -0.027455 0.137486 -0.099496 0.035731 0.063765 10.239890 7.048424 -0.997501 -0.193647 17.390102 -0.287020 6.281144 -0.000003 54 O 1.545627 3.467232 1.643147 -0.624064 42.222255 0.66896702E+03 0.17046076E+05 9.753503 8.163892 0.068556 2.037262 0.996999 29.881936 81.825040 0.643377 0.373612 -1.123633 0.051629 -0.052752 0.082486 0.110690 0.085639 -0.003140 0.014635 -0.077235 0.102665 -0.111823 0.032474 0.079350 10.844223 7.281381 0.351999 -1.189294 7.603414 2.001534 17.647874 -0.000014 55 O 11.282277 9.175647 11.632703 -0.710069 50.150915 0.79438551E+03 0.21114257E+05 10.857905 8.873470 -0.071389 1.967617 0.997096 31.568308 88.065765 0.619976 0.371695 -1.125939 0.054600 0.085648 -0.059146 0.117537 0.037253 -0.010573 0.050183 0.011715 0.210207 -0.086291 -0.003221 0.089511 11.953948 12.887585 6.185322 0.764272 15.806431 0.087080 7.167828 -0.000017 56 O 3.429752 10.006414 12.047725 -0.657854 44.626070 0.61584941E+03 0.15326853E+05 10.037248 7.710779 0.163642 2.072409 0.996762 29.410073 78.839054 0.679789 0.362037 -1.135795 -0.070171 0.089154 0.074733 0.135858 0.000767 0.022621 0.038704 0.100531 0.166328 -0.088645 0.013519 0.075126 11.685513 17.282843 -4.518964 4.835382 9.515993 -2.384738 8.257702 0.000003 57 O 10.669194 7.208162 9.833470 -0.591883 37.319916 0.58047206E+03 0.14252930E+05 8.892952 7.527128 0.270842 2.114989 0.997995 28.737656 76.846315 0.681514 0.366023 -1.131211 0.025524 -0.013215 -0.097659 0.101800 0.072527 0.054867 -0.033031 -0.118888 -0.021807 -0.124758 0.026861 0.097897 9.697200 7.919667 -1.358305 3.165318 7.470090 -2.382368 13.701842 -0.000004 58 O 6.338519 6.958613 10.907928 -0.709364 41.708094 0.69734497E+03 0.17964678E+05 9.640964 8.297127 0.089148 2.032402 0.995998 30.870864 85.151149 0.642237 0.370202 -1.125586 0.108728 -0.050202 -0.071512 0.139484 -0.037394 -0.026004 -0.020268 -0.049425 0.239160 -0.090886 0.004610 0.086276 10.428955 9.794198 -3.238510 -2.144320 13.686790 1.783644 7.805876 -0.000009 59 O 6.968982 3.524066 11.229782 -0.085439 21.173602 0.30324650E+03 0.63369325E+04 6.098901 5.396022 0.179370 2.186055 0.999242 21.933623 54.294341 0.814029 0.360067 -1.134666 -0.146491 0.007170 -0.060051 0.158484 0.018022 0.000989 -0.033443 -0.158068 -0.180795 -0.067725 -0.049651 0.117376 6.503146 5.301938 0.750279 0.326131 10.040867 -0.861158 4.166632 -0.000002 60 O 8.299027 5.900447 11.036186 -0.623250 39.249417 0.60308918E+03 0.14934217E+05 9.238014 7.668646 0.304982 2.135863 0.995298 28.753663 76.941798 0.676423 0.365668 -1.132716 -0.034408 -0.043239 -0.072331 0.091024 -0.033275 -0.020706 -0.025080 0.124945 0.137464 -0.099668 0.035968 0.063700 10.244829 16.246123 3.404651 0.174999 8.204682 0.298823 6.283683 -0.000003 61 O 0.477985 7.711405 7.693024 -0.623508 42.200431 0.66848305E+03 0.17030556E+05 9.749569 8.160415 0.071415 2.038343 0.997002 29.876064 81.799630 0.643580 0.373564 -1.123676 0.069925 -0.023813 0.083072 0.111164 0.083304 -0.014487 -0.003864 -0.085009 0.104563 -0.111680 0.032868 0.078812 10.839825 7.266476 0.346344 -2.318206 7.612499 0.207738 17.640501 -0.000014 62 O -0.362582 10.284524 6.516928 -0.710736 50.161755 0.79468913E+03 0.21124351E+05 10.859417 8.875191 -0.073005 1.967115 0.997142 31.572323 88.081254 0.619913 0.371697 -1.125937 0.053386 0.085427 0.058381 0.116431 0.018491 -0.049865 -0.013218 -0.064869 0.209640 -0.085818 -0.003931 0.089749 11.955146 10.445843 5.015369 0.251344 18.250588 -0.727563 7.169007 -0.000016 63 O 3.777601 3.560598 6.101906 -0.659412 44.673919 0.61666115E+03 0.15352243E+05 10.044662 7.716077 0.214262 2.088833 0.996837 29.425068 78.894817 0.679521 0.362058 -1.135770 0.109737 -0.023402 -0.075070 0.135001 -0.037928 -0.025258 -0.037036 -0.064096 0.168691 -0.088374 0.012737 0.075637 11.694574 14.496318 -5.863899 4.242898 12.323602 -3.334439 8.263801 0.000003 64 O 8.012158 8.881942 8.316161 -0.592131 37.326450 0.58061216E+03 0.14257235E+05 8.894594 7.528509 0.272984 2.115892 0.998030 28.736552 76.845780 0.681387 0.366069 -1.131175 -0.022869 0.017372 0.097151 0.101307 0.091587 0.053604 -0.035228 -0.037415 -0.022782 -0.124546 0.026749 0.097797 9.699091 8.613908 -1.027375 3.516499 6.778807 -1.827207 13.704560 -0.000004 65 O 9.657143 4.868089 7.241703 -0.708918 41.659078 0.69633694E+03 0.17931510E+05 9.632129 8.290206 0.094464 2.034327 0.996145 30.852201 85.071533 0.642638 0.370120 -1.125693 -0.092889 0.077025 0.071352 0.140187 -0.004637 0.007064 0.032487 0.089051 0.239406 -0.090982 0.004535 0.086446 10.418880 15.467908 -0.513651 -2.531482 7.990075 1.162417 7.798658 -0.000009 66 O 6.287072 3.953644 6.919849 -0.085144 21.151809 0.30288049E+03 0.63269527E+04 6.092499 5.390991 0.178469 2.186075 0.999255 21.928733 54.260459 0.814865 0.359830 -1.134929 0.070271 -0.129344 0.059709 0.158850 0.072560 0.030752 0.014075 0.071413 -0.182798 -0.068236 -0.049405 0.117642 6.495769 8.562119 2.311843 0.916547 6.762262 0.077466 4.162925 -0.000002 67 O 7.856136 6.179456 7.113445 -0.623145 39.222188 0.60257613E+03 0.14918113E+05 9.233661 7.665243 0.303674 2.135751 0.995289 28.743400 76.901793 0.676602 0.365655 -1.132743 -0.024053 -0.049958 0.072077 0.090936 -0.069311 0.013578 0.029478 -0.027455 0.137485 -0.099495 0.035730 0.063765 10.239894 7.048426 -0.997501 -0.193647 17.390109 -0.287021 6.281146 -0.000003 68 O 8.598457 8.822692 10.456607 -0.624064 42.222267 0.66896729E+03 0.17046085E+05 9.753505 8.163894 0.068556 2.037262 0.996999 29.881940 81.825060 0.643376 0.373612 -1.123633 -0.051628 0.052752 -0.082486 0.110690 0.085639 -0.003140 0.014635 -0.077236 0.102665 -0.111823 0.032474 0.079350 10.844226 7.281383 0.351999 -1.189294 7.603416 2.001534 17.647879 -0.000014 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -0.000433 The total net atomic charge of the unit cell is -0.000005 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= 8414 The rms potential error without charges in kcal/mol is= 12.07415 The rms potential error with partial charges in kcal/mol is= 2.08866 The RRMSE value at monopole order= 0.17299 The rms potential error with partial charges and cloud penetration in kcal/mol is= 2.09146 The RRMSE value at monopole order with cloud penetration is= 0.17322 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.82824 The RRMSE value at dipole order= 0.06860 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.82284 The RRMSE value at dipole order with cloud penetration= 0.06815 ****************************************************** 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.