76 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 7.600400 0.000000 0.000000 }, { 0.000000 9.807700 0.000000 }, { -2.088545 0.000000 14.565524 }] Ho 5.125062 4.460150 9.306933 2.106889 Ho 3.142720 9.364000 12.541353 2.106888 Ho 0.386793 5.347550 5.258591 2.106888 Ho 2.369135 0.443700 2.024171 2.106889 H 6.670717 6.885005 0.335007 0.099497 H 3.319674 3.903465 12.468089 0.126658 H 5.083175 3.805388 2.024608 0.101575 H 3.685610 1.981155 6.947755 0.099496 H 4.948108 8.807315 9.380197 0.126656 H 5.273152 8.709238 5.258154 0.101575 H -1.158862 2.922695 14.230517 0.099497 H 2.192181 5.904235 2.097435 0.126658 H 0.428680 6.002312 12.540916 0.101575 H 1.826245 7.826545 7.617769 0.099496 H 0.563747 1.000385 5.185327 0.126656 H 0.238703 1.098462 9.307370 0.101574 C 6.285132 6.014082 0.177699 0.087828 C 3.983621 5.467793 13.477479 -0.096754 C 3.424318 4.201619 13.397369 -0.059856 C 5.112847 3.579810 0.010196 -0.076855 C 5.342168 4.223196 1.230787 0.066768 C 4.373790 6.249466 12.267084 0.685866 C 4.480720 2.225367 -0.007283 0.719273 C 3.170771 4.591965 6.705967 0.518983 C 4.071196 1.110232 7.105063 0.087828 C 4.284162 0.563943 8.370807 -0.096756 C 4.843465 9.105469 8.450917 -0.059855 C 5.243480 8.483660 7.272566 -0.076856 C 5.014159 9.127046 6.051975 0.066768 C 3.893992 1.345616 9.581202 0.685867 C 5.875607 7.129217 7.290045 0.719273 C 7.185556 9.495815 0.576795 0.518984 C -0.773277 3.793618 14.387825 0.087828 C 1.528234 4.339907 1.088045 -0.096755 C 2.087537 5.606081 1.168155 -0.059856 C 2.487553 6.227889 -0.010196 -0.076855 C 0.169687 5.584504 13.334737 0.066769 C 1.138065 3.558234 2.298440 0.685867 C 3.119680 7.582333 0.007283 0.719273 C 2.341084 5.215735 7.859557 0.518983 C 1.440659 8.697468 7.460461 0.087829 C 1.227693 9.243757 6.194717 -0.096756 C 0.668390 0.702231 6.114607 -0.059855 C 0.268375 1.324040 7.292958 -0.076855 C 0.497696 0.680654 8.513549 0.066768 C 1.617863 8.462084 4.984322 0.685867 C -0.363752 2.678483 7.275479 0.719272 C -1.673701 0.311885 13.988729 0.518984 N 5.945478 5.415812 1.316723 -0.288075 N 4.410849 0.511962 5.966039 -0.288075 N -0.433623 4.391888 13.248801 -0.288076 N 1.101006 9.295738 8.599485 -0.288075 O 4.511200 5.662966 11.176272 -0.688203 O 4.550419 7.505833 12.418711 -0.693169 O 2.570901 1.517251 13.534431 -0.691123 O 3.799484 1.884059 0.990893 -0.713591 O 4.352878 4.280080 6.985188 -0.614976 O 2.595778 4.450734 5.606270 -0.590732 O 3.756582 0.759116 10.672014 -0.688205 O 3.717364 2.601983 9.429575 -0.693169 O 5.696882 6.421101 8.313855 -0.691123 O 6.556844 6.787909 6.291869 -0.713591 O 6.003449 9.183930 0.297574 -0.614977 O 0.160150 9.354584 1.676492 -0.590731 O 1.000655 4.144734 3.389252 -0.688203 O 0.961436 2.301867 2.146813 -0.693169 O 2.940954 8.290449 1.031093 -0.691123 O 1.712371 7.923641 13.574631 -0.713591 O 1.158977 5.527620 7.580336 -0.614976 O 2.916077 5.356966 8.959254 -0.590732 O 1.755273 9.048584 3.893510 -0.688205 O 1.794491 7.205717 5.135949 -0.693170 O -0.185027 3.386599 6.251669 -0.691123 O -1.044989 3.019791 8.273655 -0.713591 O -0.491594 0.623770 14.267950 -0.614977 O 5.351705 0.453116 12.889032 -0.590731 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 Ho 5.125062 4.460150 9.306933 2.106889 99.524775 0.20140373E+04 0.61699761E+05 14.111885 12.034066 2.151597 2.454973 0.999842 68.637771 152.918367 0.741484 0.269643 -1.335679 0.017777 0.012241 0.017074 0.027520 0.018455 0.048510 -0.014365 0.042912 -0.154690 -0.076545 0.007285 0.069260 15.757412 13.369378 -1.211200 -1.447765 17.605169 2.022181 16.297689 0.000002 2 Ho 3.142720 9.364000 12.541353 2.106888 99.524741 0.20140365E+04 0.61699727E+05 14.111882 12.034064 2.151597 2.454974 0.999842 68.637755 152.918322 0.741484 0.269643 -1.335679 -0.017776 0.012241 -0.017075 0.027520 -0.018455 0.048510 0.014366 0.042911 -0.154690 -0.076546 0.007286 0.069260 15.757409 13.369374 1.211202 -1.447766 17.605162 -2.022182 16.297692 0.000003 3 Ho 0.386793 5.347550 5.258591 2.106888 99.524772 0.20140372E+04 0.61699757E+05 14.111885 12.034066 2.151597 2.454973 0.999842 68.637767 152.918358 0.741484 0.269643 -1.335679 -0.017777 -0.012241 -0.017074 0.027520 0.018455 0.048510 -0.014365 0.042912 -0.154689 -0.076545 0.007285 0.069260 15.757412 13.369380 -1.211200 -1.447765 17.605169 2.022178 16.297688 0.000001 4 Ho 2.369135 0.443700 2.024171 2.106889 99.524689 0.20140352E+04 0.61699678E+05 14.111876 12.034059 2.151598 2.454974 0.999842 68.637749 152.918291 0.741484 0.269643 -1.335679 0.017775 -0.012241 0.017075 0.027520 -0.018455 0.048510 0.014366 0.042911 -0.154691 -0.076546 0.007286 0.069260 15.757402 13.369370 1.211202 -1.447766 17.605154 -2.022181 16.297683 0.000004 5 H 6.670717 6.885005 0.335007 0.099497 1.064497 0.77804377E+01 0.77217921E+02 1.830915 1.710376 -1.297205 2.258262 0.992639 3.966725 11.835437 0.437705 1.409971 -0.679724 0.015464 0.045347 0.020301 0.052034 0.013132 0.001750 0.010641 -0.007197 -0.003819 -0.015315 -0.003612 0.018927 1.891209 1.663097 0.432376 0.072660 2.532340 0.126096 1.478189 0.000003 6 H 3.319674 3.903465 12.468089 0.126658 1.187076 0.94337762E+01 0.97763837E+02 1.934757 1.860919 -1.394192 2.219598 0.992407 3.944359 11.833735 0.429351 1.376577 -0.687190 -0.007191 -0.006126 -0.042136 0.043182 0.000221 0.011901 0.002328 -0.003235 0.018877 -0.012463 -0.001700 0.014164 1.942560 1.568493 0.097646 0.042460 1.780701 0.283495 2.478487 0.000005 7 H 5.083175 3.805388 2.024608 0.101575 1.108171 0.82657624E+01 0.81839177E+02 1.777860 1.690611 -0.862834 2.472423 0.999064 3.487927 9.816546 0.477081 1.296688 -0.706369 -0.011422 -0.017860 0.043034 0.047972 -0.002340 -0.004549 -0.003744 -0.004721 0.041937 -0.011573 -0.003798 0.015371 1.796121 1.581011 0.174652 -0.220513 1.658830 -0.357401 2.148521 0.000012 8 H 3.685610 1.981155 6.947755 0.099496 1.064498 0.77804497E+01 0.77218069E+02 1.830917 1.710377 -1.297206 2.258261 0.992639 3.966728 11.835447 0.437705 1.409971 -0.679724 -0.015464 0.045347 -0.020301 0.052034 -0.013132 0.001750 -0.010641 -0.007197 -0.003818 -0.015315 -0.003612 0.018927 1.891210 1.663099 -0.432377 0.072660 2.532342 -0.126097 1.478190 0.000002 9 H 4.948108 8.807315 9.380197 0.126656 1.187079 0.94338057E+01 0.97764214E+02 1.934760 1.860921 -1.394192 2.219597 0.992407 3.944364 11.833752 0.429351 1.376577 -0.687190 0.007191 -0.006126 0.042136 0.043182 -0.000221 0.011901 -0.002328 -0.003235 0.018877 -0.012463 -0.001700 0.014164 1.942564 1.568495 -0.097646 0.042460 1.780703 -0.283496 2.478492 0.000005 10 H 5.273152 8.709238 5.258154 0.101575 1.108169 0.82657399E+01 0.81838884E+02 1.777856 1.690607 -0.862832 2.472423 0.999064 3.487921 9.816519 0.477082 1.296687 -0.706370 0.011422 -0.017861 -0.043034 0.047972 0.002340 -0.004549 0.003744 -0.004721 0.041938 -0.011574 -0.003798 0.015371 1.796117 1.581008 -0.174651 -0.220512 1.658827 0.357400 2.148517 0.000012 11 H -1.158862 2.922695 14.230517 0.099497 1.064499 0.77804574E+01 0.77218164E+02 1.830917 1.710377 -1.297207 2.258261 0.992639 3.966730 11.835455 0.437705 1.409971 -0.679724 -0.015464 -0.045347 -0.020301 0.052034 0.013132 0.001750 0.010641 -0.007197 -0.003818 -0.015315 -0.003612 0.018927 1.891211 1.663099 0.432377 0.072660 2.532343 0.126097 1.478190 0.000003 12 H 2.192181 5.904235 2.097435 0.126658 1.187075 0.94337608E+01 0.97763642E+02 1.934756 1.860917 -1.394191 2.219599 0.992407 3.944356 11.833725 0.429351 1.376577 -0.687190 0.007191 0.006126 0.042136 0.043182 0.000221 0.011901 0.002328 -0.003235 0.018877 -0.012463 -0.001700 0.014164 1.942559 1.568492 0.097645 0.042460 1.780700 0.283495 2.478485 0.000005 13 H 0.428680 6.002312 12.540916 0.101575 1.108171 0.82657553E+01 0.81839093E+02 1.777860 1.690610 -0.862836 2.472422 0.999064 3.487925 9.816541 0.477081 1.296689 -0.706369 0.011422 0.017860 -0.043034 0.047973 -0.002340 -0.004549 -0.003744 -0.004721 0.041937 -0.011573 -0.003798 0.015371 1.796121 1.581011 0.174652 -0.220513 1.658830 -0.357401 2.148522 0.000012 14 H 1.826245 7.826545 7.617769 0.099496 1.064496 0.77804355E+01 0.77217886E+02 1.830915 1.710375 -1.297203 2.258263 0.992639 3.966723 11.835426 0.437706 1.409971 -0.679724 0.015464 -0.045347 0.020301 0.052034 -0.013132 0.001750 -0.010641 -0.007197 -0.003818 -0.015315 -0.003612 0.018927 1.891208 1.663097 -0.432376 0.072660 2.532339 -0.126096 1.478188 0.000002 15 H 0.563747 1.000385 5.185327 0.126656 1.187080 0.94338147E+01 0.97764330E+02 1.934761 1.860922 -1.394192 2.219597 0.992407 3.944366 11.833759 0.429351 1.376576 -0.687190 -0.007191 0.006126 -0.042136 0.043182 -0.000221 0.011901 -0.002328 -0.003235 0.018877 -0.012463 -0.001700 0.014164 1.942564 1.568496 -0.097646 0.042460 1.780704 -0.283496 2.478493 0.000005 16 H 0.238703 1.098462 9.307370 0.101574 1.108174 0.82657842E+01 0.81839441E+02 1.777862 1.690612 -0.862837 2.472421 0.999064 3.487931 9.816558 0.477081 1.296688 -0.706369 -0.011422 0.017860 0.043034 0.047972 0.002340 -0.004549 0.003744 -0.004721 0.041938 -0.011574 -0.003798 0.015371 1.796123 1.581013 -0.174652 -0.220513 1.658832 0.357402 2.148524 0.000012 17 C 6.285132 6.014082 0.177699 0.087828 25.446675 0.38212902E+03 0.88105916E+04 7.903357 6.831880 -0.351250 1.902782 0.997144 27.652167 82.081627 0.579975 0.458038 -1.025960 -0.023118 -0.023214 0.016432 0.036652 -0.037263 -0.002304 0.012359 0.041336 -0.245586 -0.083371 -0.000585 0.083956 8.329872 6.034990 2.271174 -0.135540 9.527508 -0.338395 9.427119 0.000018 18 C 3.983621 5.467793 13.477479 -0.096754 35.710236 0.50274636E+03 0.12252173E+05 9.550004 7.579463 -0.207890 1.933699 0.998269 28.941499 84.606267 0.586520 0.428508 -1.057016 -0.018538 -0.027656 0.024844 0.041542 -0.012264 0.004562 0.015814 0.010870 -0.040919 -0.026552 0.005425 0.021126 10.779518 6.971254 3.300745 -1.297622 12.158703 -2.438586 13.208597 -0.000008 19 C 3.424318 4.201619 13.397369 -0.059856 30.629555 0.44864882E+03 0.10708005E+05 8.705494 7.226065 -0.129368 1.943009 0.999059 29.472510 87.406115 0.587998 0.436444 -1.044217 0.001288 -0.007073 0.022066 0.023208 -0.040536 0.021258 0.006120 0.049270 -0.087476 -0.047878 -0.016778 0.064656 9.462031 6.734204 3.353809 -1.426978 11.442663 -1.899179 10.209228 -0.000000 20 C 5.112847 3.579810 0.010196 -0.076855 35.030186 0.47332354E+03 0.11299819E+05 9.316193 7.252665 0.082136 2.036106 0.999043 27.748267 78.848301 0.615636 0.416743 -1.070304 0.020877 0.040640 -0.019537 0.049690 -0.018706 -0.008440 0.000116 0.031834 0.009431 -0.026548 0.000891 0.025657 10.742330 7.904583 5.063719 -0.926545 14.912816 -0.804712 9.409592 -0.000008 21 C 5.342168 4.223196 1.230787 0.066768 25.016249 0.36781246E+03 0.83617130E+04 7.642791 6.588832 -0.059166 1.988789 0.998913 27.317162 79.326910 0.608717 0.442611 -1.039515 0.013824 0.026958 -0.005370 0.030768 -0.059639 -0.018924 -0.041072 0.070884 -0.037236 -0.089526 0.013742 0.075784 8.012478 6.409355 2.881784 -0.226189 9.309086 -0.108385 8.318994 0.000015 22 C 4.373790 6.249466 12.267084 0.685866 22.706602 0.23654732E+03 0.48823068E+04 7.588888 5.625100 -0.467795 1.915696 0.998199 22.307971 64.557938 0.591596 0.501619 -0.993750 0.032779 0.043901 -0.065446 0.085352 0.025904 0.051109 -0.000802 0.172273 -0.118377 -0.073569 -0.051600 0.125168 8.672409 4.687394 0.744322 -1.396110 9.869828 0.034200 11.460006 0.000024 23 C 4.480720 2.225367 -0.007283 0.719273 20.464420 0.22235294E+03 0.45287680E+04 7.219279 5.521113 -0.493711 1.925985 0.997394 21.668509 62.738395 0.584961 0.514093 -0.985511 -0.040935 -0.069009 -0.005281 0.080410 -0.052228 0.066030 -0.030628 0.117629 -0.009707 -0.077693 -0.044614 0.122307 8.238002 7.105048 2.439306 -2.122792 10.550452 0.703479 7.058505 0.000025 24 C 3.170771 4.591965 6.705967 0.518983 22.637716 0.26754963E+03 0.56401583E+04 7.307867 5.801600 0.090752 2.083257 0.999477 23.153564 65.615351 0.615881 0.471761 -1.018901 0.083852 -0.056486 -0.113929 0.152321 0.072133 -0.035929 -0.056509 -0.190809 -0.196200 -0.100768 -0.069540 0.170307 8.103541 10.413941 -2.003627 2.081504 5.620382 0.519746 8.276299 0.000025 25 C 4.071196 1.110232 7.105063 0.087828 25.446660 0.38212870E+03 0.88105824E+04 7.903354 6.831878 -0.351251 1.902781 0.997144 27.652155 82.081587 0.579975 0.458038 -1.025960 0.023118 -0.023213 -0.016432 0.036652 0.037264 -0.002304 -0.012359 0.041336 -0.245586 -0.083371 -0.000586 0.083956 8.329870 6.034988 -2.271174 -0.135538 9.527504 0.338396 9.427117 0.000019 26 C 4.284162 0.563943 8.370807 -0.096756 35.710270 0.50274695E+03 0.12252192E+05 9.550015 7.579471 -0.207894 1.933698 0.998269 28.941520 84.606378 0.586519 0.428509 -1.057016 0.018538 -0.027656 -0.024845 0.041542 0.012264 0.004561 -0.015814 0.010870 -0.040920 -0.026552 0.005425 0.021127 10.779531 6.971263 -3.300751 -1.297626 12.158720 2.438590 13.208611 -0.000010 27 C 4.843465 9.105469 8.450917 -0.059855 30.629506 0.44864785E+03 0.10707975E+05 8.705481 7.226054 -0.129365 1.943011 0.999059 29.472484 87.405988 0.587999 0.436444 -1.044217 -0.001289 -0.007073 -0.022067 0.023208 0.040536 0.021258 -0.006120 0.049269 -0.087475 -0.047878 -0.016778 0.064655 9.462016 6.734190 -3.353800 -1.426976 11.442642 1.899174 10.209217 0.000001 28 C 5.243480 8.483660 7.272566 -0.076856 35.030195 0.47332365E+03 0.11299822E+05 9.316198 7.252668 0.082132 2.036105 0.999043 27.748270 78.848325 0.615636 0.416743 -1.070304 -0.020877 0.040640 0.019537 0.049690 0.018707 -0.008440 -0.000116 0.031834 0.009431 -0.026548 0.000891 0.025657 10.742336 7.904586 -5.063722 -0.926545 14.912825 0.804714 9.409596 -0.000009 29 C 5.014159 9.127046 6.051975 0.066768 25.016225 0.36781202E+03 0.83616996E+04 7.642784 6.588827 -0.059165 1.988790 0.998913 27.317138 79.326796 0.608718 0.442610 -1.039515 -0.013824 0.026957 0.005370 0.030767 0.059638 -0.018924 0.041073 0.070884 -0.037238 -0.089526 0.013742 0.075784 8.012471 6.409349 -2.881780 -0.226188 9.309077 0.108385 8.318986 0.000016 30 C 3.893992 1.345616 9.581202 0.685867 22.706596 0.23654726E+03 0.48823059E+04 7.588891 5.625102 -0.467803 1.915693 0.998199 22.307980 64.558004 0.591596 0.501619 -0.993750 -0.032779 0.043900 0.065446 0.085352 -0.025904 0.051109 0.000801 0.172273 -0.118378 -0.073568 -0.051600 0.125169 8.672413 4.687396 -0.744320 -1.396112 9.869832 -0.034202 11.460010 0.000026 31 C 5.875607 7.129217 7.290045 0.719273 20.464398 0.22235268E+03 0.45287612E+04 7.219276 5.521111 -0.493714 1.925985 0.997394 21.668489 62.738333 0.584961 0.514093 -0.985511 0.040935 -0.069009 0.005281 0.080410 0.052228 0.066030 0.030628 0.117630 -0.009707 -0.077693 -0.044614 0.122307 8.237999 7.105047 -2.439307 -2.122790 10.550451 -0.703479 7.058499 0.000026 32 C 7.185556 9.495815 0.576795 0.518984 22.637725 0.26754980E+03 0.56401620E+04 7.307867 5.801600 0.090755 2.083258 0.999477 23.153555 65.615297 0.615881 0.471761 -1.018901 -0.083852 -0.056485 0.113929 0.152321 -0.072133 -0.035929 0.056509 -0.190808 -0.196199 -0.100768 -0.069539 0.170307 8.103540 10.413946 2.003627 2.081507 5.620382 -0.519744 8.276294 0.000026 33 C -0.773277 3.793618 14.387825 0.087828 25.446684 0.38212917E+03 0.88105956E+04 7.903356 6.831879 -0.351247 1.902782 0.997144 27.652177 82.081650 0.579975 0.458038 -1.025960 0.023118 0.023214 -0.016433 0.036652 -0.037263 -0.002304 0.012359 0.041336 -0.245585 -0.083371 -0.000585 0.083956 8.329872 6.034989 2.271174 -0.135539 9.527507 -0.338394 9.427118 0.000019 34 C 1.528234 4.339907 1.088045 -0.096755 35.710249 0.50274658E+03 0.12252180E+05 9.550007 7.579465 -0.207890 1.933699 0.998269 28.941508 84.606306 0.586520 0.428508 -1.057016 0.018538 0.027656 -0.024844 0.041542 -0.012264 0.004562 0.015814 0.010870 -0.040919 -0.026552 0.005425 0.021126 10.779522 6.971256 3.300746 -1.297623 12.158705 -2.438588 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12.678534 -0.000006 65 O 1.000655 4.144734 3.389252 -0.688203 54.926109 0.73811973E+03 0.19255124E+05 11.576790 8.540457 0.071505 2.031007 0.995926 30.622690 84.537692 0.633607 0.370567 -1.127181 0.070354 -0.099996 -0.054282 0.133773 0.017752 0.035857 0.026619 0.144186 -0.024742 -0.078220 -0.015379 0.093599 13.707027 7.129364 -0.584104 -1.802018 9.921637 5.669487 24.070081 0.000004 66 O 0.961436 2.301867 2.146813 -0.693169 43.803909 0.68586474E+03 0.17518151E+05 9.839341 8.132901 0.359713 2.125603 0.997807 30.119904 81.538695 0.663090 0.361646 -1.137201 -0.111202 0.073933 -0.006652 0.133702 0.024767 0.029317 0.043082 0.045103 -0.179322 -0.082754 0.004215 0.078539 10.827104 6.589153 0.763057 -0.095185 18.289512 1.212670 7.602646 -0.000002 67 O 2.940954 8.290449 1.031093 -0.691123 43.897997 0.70319446E+03 0.18133256E+05 9.966080 8.326926 0.058464 2.028858 0.996564 30.473239 83.793838 0.642363 0.369764 -1.127160 0.033318 -0.086679 -0.045312 0.103327 -0.052461 0.035970 -0.000885 0.084707 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0.696073 0.360941 -1.137716 -0.102223 0.035458 -0.013831 0.109078 0.059124 0.054284 -0.035699 -0.095748 -0.000748 -0.112872 0.035137 0.077736 9.616463 9.571259 -0.456498 4.467322 6.599577 0.272546 12.678554 -0.000006 71 O 1.755273 9.048584 3.893510 -0.688205 54.926168 0.73812080E+03 0.19255158E+05 11.576796 8.540462 0.071508 2.031008 0.995926 30.622715 84.537770 0.633607 0.370567 -1.127181 -0.070353 -0.099996 0.054283 0.133774 -0.017752 0.035857 -0.026619 0.144187 -0.024742 -0.078221 -0.015379 0.093599 13.707034 7.129368 0.584106 -1.802023 9.921645 -5.669491 24.070089 0.000005 72 O 1.794491 7.205717 5.135949 -0.693170 43.803922 0.68586471E+03 0.17518151E+05 9.839344 8.132902 0.359711 2.125602 0.997807 30.119901 81.538694 0.663090 0.361646 -1.137201 0.111203 0.073933 0.006654 0.133703 -0.024767 0.029317 -0.043082 0.045104 -0.179323 -0.082755 0.004215 0.078540 10.827109 6.589153 -0.763053 -0.095186 18.289526 -1.212673 7.602648 -0.000002 73 O -0.185027 3.386599 6.251669 -0.691123 43.898026 0.70319506E+03 0.18133276E+05 9.966085 8.326930 0.058464 2.028858 0.996564 30.473248 83.793881 0.642363 0.369765 -1.127160 -0.033318 -0.086679 0.045313 0.103327 0.052461 0.035969 0.000885 0.084707 0.065753 -0.080667 0.003996 0.076671 10.847842 7.809624 1.568160 -1.849548 13.773959 -5.178042 10.959942 -0.000003 74 O -1.044989 3.019791 8.273655 -0.713591 46.021041 0.72755789E+03 0.18937527E+05 10.338605 8.490731 0.023277 2.012350 0.996011 30.960533 85.762372 0.633281 0.371581 -1.124854 0.042913 -0.050112 -0.083941 0.106766 0.029889 0.024078 0.017431 0.123062 0.010197 -0.072024 -0.004989 0.077013 11.664308 13.695936 -4.110927 -5.385370 10.437763 2.940993 10.859226 -0.000002 75 O -0.491594 0.623770 14.267950 -0.614977 43.240521 0.68883115E+03 0.17673478E+05 9.927105 8.305589 0.037628 2.029923 0.996407 29.846928 81.895380 0.635678 0.375543 -1.122671 -0.037325 0.010981 -0.102241 0.109393 -0.011771 0.036198 0.042530 -0.049428 -0.270427 -0.111672 0.031145 0.080528 11.115279 16.887207 2.952465 3.024197 8.992330 0.780568 7.466300 -0.000003 76 O 5.351705 0.453116 12.889032 -0.590731 37.233054 0.56916613E+03 0.13875677E+05 8.810277 7.401534 0.408657 2.161482 0.998714 28.412998 75.155284 0.696074 0.360941 -1.137716 0.102223 0.035457 0.013831 0.109078 -0.059123 0.054284 0.035699 -0.095747 -0.000749 -0.112871 0.035136 0.077735 9.616452 9.571252 0.456497 4.467318 6.599570 -0.272545 12.678535 -0.000006 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000303 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= 1008 The rms potential error without charges in kcal/mol is= 3.55992 The rms potential error with partial charges in kcal/mol is= 1.56637 The RRMSE value at monopole order= 0.44000 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.55862 The RRMSE value at monopole order with cloud penetration is= 0.43783 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.70541 The RRMSE value at dipole order= 0.19815 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.69711 The RRMSE value at dipole order with cloud penetration= 0.19582 ****************************************************** 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.