56 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 7.673000 0.000000 0.000000 }, { -1.780469 9.495517 0.000000 }, { -2.775828 -3.571326 9.512334 }] Tb 2.533419 7.228048 5.221035 2.086451 Tb 0.583284 -1.303857 4.291299 2.086451 H 1.851920 2.330497 3.276999 0.119343 H 0.559751 -1.512534 9.041473 0.124366 H 0.402609 4.713902 0.348151 0.123114 H -0.639509 4.771807 2.513159 0.148365 H -0.265102 3.658323 3.602321 0.160657 H 4.299308 0.745557 1.145285 0.154490 H 4.445358 1.549621 2.514110 0.152221 H -1.259222 1.212260 7.702137 0.158254 H 0.023102 0.287787 7.455767 0.144901 H 1.264783 3.593694 6.235335 0.119344 H 2.556952 7.436725 0.470861 0.124365 H 2.714094 1.210289 9.164183 0.123113 H 3.756212 1.152384 6.999175 0.148365 H 3.381805 2.265868 5.910013 0.160658 H -1.182605 5.178634 8.367049 0.154489 H -1.328655 4.374570 6.998224 0.152221 H 4.375925 4.711931 1.810197 0.158254 H 3.093601 5.636404 2.056567 0.144901 C 0.982847 3.621800 1.959541 0.172026 C 1.863333 2.621703 2.372376 -0.239549 C 2.754096 2.046909 1.475363 0.179066 C 2.736847 2.456087 0.150295 -0.249686 C -0.929906 -0.121764 9.226964 0.188115 C 0.993864 4.026708 0.630668 -0.250209 C 0.113076 4.325955 2.977361 -0.389409 C 0.902429 5.358201 3.761177 0.721120 C 3.802073 1.063254 1.940516 -0.405261 C 3.317100 -0.153849 2.706259 0.740982 C -0.912776 0.287905 7.779187 -0.395613 C -1.734188 -0.617350 6.897393 0.702002 C 2.133856 2.302391 7.552793 0.172026 C 1.253370 3.302488 7.139958 -0.239548 C 0.362607 3.877282 8.036971 0.179066 C 0.379856 3.468104 9.362039 -0.249686 C 4.046609 6.045955 0.285370 0.188116 C 2.122839 1.897483 8.881666 -0.250209 C 3.003627 1.598236 6.534973 -0.389409 C 2.214274 0.565990 5.751157 0.721120 C -0.685370 4.860937 7.571818 -0.405261 C -0.200397 6.078040 6.806075 0.740981 C 4.029479 5.636286 1.733147 -0.395614 C 4.850891 6.541541 2.614941 0.702003 O 2.031988 5.078651 4.214915 -0.636095 O 0.420083 6.517621 3.960936 -0.760883 O 2.098977 -0.397577 2.750967 -0.666401 O 4.227429 -0.849892 3.262731 -0.701869 O -1.401898 -0.812553 5.672205 -0.775894 O 4.899812 -1.151372 7.343522 -0.604605 O 1.084715 0.845540 5.297419 -0.636095 O 2.696620 -0.593430 5.551398 -0.760883 O 1.017726 6.321768 6.761367 -0.666401 O -1.110726 6.774083 6.249603 -0.701869 O 4.518601 6.736744 3.840129 -0.775894 O -1.783109 7.075563 2.168812 -0.604604 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 2.533419 7.228048 5.221035 2.086451 109.702511 0.25314457E+04 0.82032759E+05 14.937161 13.443443 2.421517 2.507416 0.999853 72.971218 166.674526 0.705998 0.267722 -1.339371 0.016423 0.005465 0.011155 0.020592 -0.109005 0.026958 -0.095879 -0.000039 -0.099935 -0.128559 -0.036904 0.165463 16.242661 18.472227 2.522621 -0.180198 15.256912 2.176721 14.998845 -0.000002 2 Tb 0.583284 -1.303857 4.291299 2.086451 109.702450 0.25314440E+04 0.82032689E+05 14.937154 13.443437 2.421517 2.507416 0.999853 72.971216 166.674499 0.705999 0.267722 -1.339371 -0.016423 -0.005465 -0.011155 0.020592 -0.109005 0.026959 -0.095878 -0.000038 -0.099935 -0.128559 -0.036904 0.165463 16.242653 18.472217 2.522619 -0.180197 15.256905 2.176720 14.998837 -0.000002 3 H 1.851920 2.330497 3.276999 0.119343 1.010593 0.74250213E+01 0.72826124E+02 1.766226 1.670106 -1.328142 2.248088 0.992815 3.879713 11.503572 0.443297 1.408710 -0.679951 0.000556 -0.009730 0.031980 0.033432 -0.013981 -0.001806 -0.003142 0.007048 0.021161 -0.018451 0.007485 0.010966 1.811604 1.396831 -0.089236 -0.063477 1.691515 -0.364686 2.346466 0.000002 4 H 0.559751 -1.512534 9.041473 0.124366 0.962723 0.71094667E+01 0.68154822E+02 1.642125 1.584339 -1.006683 2.403933 0.997739 3.496678 9.855756 0.482565 1.324008 -0.698916 0.019746 -0.013475 -0.024335 0.034113 -0.010530 -0.006430 -0.002341 0.007285 0.018774 -0.015757 0.004120 0.011637 1.655496 1.580543 -0.264039 -0.304853 1.573771 0.190895 1.812174 0.000002 5 H 0.402609 4.713902 0.348151 0.123114 1.006897 0.75550735E+01 0.73313569E+02 1.674289 1.619416 -0.976454 2.414403 0.998290 3.494095 9.811127 0.484899 1.301696 -0.704020 -0.018685 0.022970 -0.008950 0.030933 -0.011587 -0.001020 -0.001841 -0.006545 0.021148 -0.015727 0.006793 0.008934 1.685201 1.806070 -0.381116 0.127093 1.679787 -0.141838 1.569747 0.000000 6 H -0.639509 4.771807 2.513159 0.148365 0.942196 0.69641351E+01 0.66847447E+02 1.663622 1.597351 -1.127808 2.352268 0.995974 3.587599 10.333920 0.464434 1.373930 -0.688028 -0.014054 0.014037 -0.016329 0.025714 -0.001234 0.003184 -0.000375 0.003985 0.004424 -0.003182 -0.001540 0.004722 1.694125 2.000501 -0.346775 0.271844 1.536892 -0.107769 1.544983 0.000001 7 H -0.265102 3.658323 3.602321 0.160657 0.947109 0.70522361E+01 0.66547846E+02 1.560625 1.525374 -0.660445 2.577827 0.999982 3.113598 8.324419 0.524616 1.237249 -0.720707 -0.005237 -0.021959 0.011111 0.025161 0.002276 -0.003287 -0.005469 -0.006739 -0.001085 -0.005619 -0.002993 0.008612 1.572361 1.450149 0.151730 -0.165931 1.618560 -0.290938 1.648373 0.000001 8 H 4.299308 0.745557 1.145285 0.154490 1.032705 0.79004493E+01 0.77249402E+02 1.696253 1.647874 -0.823233 2.497047 0.999099 3.348446 9.328138 0.485999 1.288924 -0.708290 0.008992 -0.004839 -0.023127 0.025281 -0.004013 -0.005628 0.001257 0.001453 0.016747 -0.007556 -0.001738 0.009294 1.706655 1.561264 -0.192371 -0.282429 1.628224 0.191208 1.930476 0.000002 9 H 4.445358 1.549621 2.514110 0.152221 0.981455 0.75502695E+01 0.72493821E+02 1.594291 1.574916 -0.811780 2.496796 0.999628 3.233830 8.729198 0.517826 1.231922 -0.721281 0.011188 0.014397 0.014767 0.023463 0.004742 0.004231 0.005168 -0.003065 0.004879 -0.005845 -0.003846 0.009691 1.591334 1.635948 0.196851 0.257247 1.571169 0.138819 1.566886 0.000003 10 H -1.259222 1.212260 7.702137 0.158254 0.948126 0.73472075E+01 0.71159032E+02 1.650008 1.626816 -0.954644 2.438246 0.997229 3.459644 9.866292 0.468180 1.350784 -0.694024 -0.005954 0.022022 0.003282 0.023047 -0.008183 -0.002216 -0.002687 -0.010880 0.003181 -0.011209 0.001693 0.009516 1.655219 1.535669 -0.151043 0.038904 1.994523 -0.047486 1.435464 0.000001 11 H 0.023102 0.287787 7.455767 0.144901 0.988811 0.76190024E+01 0.75606059E+02 1.778701 1.716900 -1.535495 2.154394 0.990853 4.013059 12.174592 0.425426 1.450852 -0.671442 0.023964 -0.003839 -0.006039 0.025010 -0.006053 -0.001249 -0.002708 0.016433 -0.015787 -0.009600 -0.003243 0.012843 1.813426 2.241111 0.114722 -0.320009 1.509584 -0.010083 1.689584 0.000005 12 H 1.264783 3.593694 6.235335 0.119344 1.010593 0.74250223E+01 0.72826134E+02 1.766225 1.670106 -1.328142 2.248088 0.992815 3.879713 11.503571 0.443297 1.408709 -0.679951 -0.000556 0.009730 -0.031980 0.033432 -0.013981 -0.001806 -0.003142 0.007048 0.021161 -0.018451 0.007485 0.010966 1.811604 1.396831 -0.089236 -0.063477 1.691514 -0.364686 2.346465 0.000003 13 H 2.556952 7.436725 0.470861 0.124365 0.962724 0.71094773E+01 0.68154947E+02 1.642127 1.584341 -1.006684 2.403932 0.997739 3.496681 9.855765 0.482565 1.324008 -0.698917 -0.019746 0.013475 0.024335 0.034113 -0.010530 -0.006430 -0.002341 0.007285 0.018774 -0.015757 0.004120 0.011637 1.655497 1.580544 -0.264039 -0.304853 1.573772 0.190895 1.812175 0.000003 14 H 2.714094 1.210289 9.164183 0.123113 1.006899 0.75550861E+01 0.73313717E+02 1.674290 1.619417 -0.976456 2.414402 0.998290 3.494098 9.811135 0.484899 1.301695 -0.704020 0.018685 -0.022970 0.008950 0.030933 -0.011587 -0.001020 -0.001841 -0.006545 0.021148 -0.015727 0.006793 0.008934 1.685202 1.806071 -0.381116 0.127093 1.679788 -0.141838 1.569748 0.000000 15 H 3.756212 1.152384 6.999175 0.148365 0.942196 0.69641342E+01 0.66847439E+02 1.663622 1.597351 -1.127809 2.352267 0.995974 3.587599 10.333921 0.464434 1.373930 -0.688028 0.014054 -0.014037 0.016329 0.025714 -0.001234 0.003184 -0.000375 0.003985 0.004424 -0.003182 -0.001540 0.004722 1.694126 2.000501 -0.346775 0.271843 1.536892 -0.107769 1.544983 0.000001 16 H 3.381805 2.265868 5.910013 0.160658 0.947108 0.70522243E+01 0.66547706E+02 1.560623 1.525372 -0.660444 2.577827 0.999982 3.113595 8.324409 0.524617 1.237249 -0.720707 0.005237 0.021959 -0.011111 0.025161 0.002276 -0.003287 -0.005469 -0.006739 -0.001086 -0.005619 -0.002993 0.008612 1.572359 1.450148 0.151729 -0.165931 1.618558 -0.290938 1.648372 0.000001 17 H -1.182605 5.178634 8.367049 0.154489 1.032707 0.79004640E+01 0.77249582E+02 1.696255 1.647876 -0.823234 2.497047 0.999099 3.348449 9.328149 0.485999 1.288925 -0.708290 -0.008992 0.004839 0.023127 0.025281 -0.004013 -0.005628 0.001257 0.001453 0.016747 -0.007556 -0.001738 0.009294 1.706656 1.561265 -0.192371 -0.282430 1.628226 0.191208 1.930478 0.000002 18 H -1.328655 4.374570 6.998224 0.152221 0.981456 0.75502790E+01 0.72493936E+02 1.594292 1.574917 -0.811781 2.496795 0.999628 3.233832 8.729205 0.517826 1.231922 -0.721281 -0.011188 -0.014397 -0.014767 0.023463 0.004742 0.004231 0.005168 -0.003065 0.004879 -0.005845 -0.003846 0.009691 1.591335 1.635949 0.196851 0.257247 1.571170 0.138819 1.566887 0.000003 19 H 4.375925 4.711931 1.810197 0.158254 0.948125 0.73472030E+01 0.71158975E+02 1.650008 1.626816 -0.954644 2.438247 0.997229 3.459643 9.866287 0.468180 1.350784 -0.694024 0.005954 -0.022022 -0.003282 0.023047 -0.008183 -0.002216 -0.002687 -0.010880 0.003181 -0.011209 0.001693 0.009516 1.655218 1.535668 -0.151043 0.038904 1.994522 -0.047486 1.435463 0.000001 20 H 3.093601 5.636404 2.056567 0.144901 0.988811 0.76189965E+01 0.75605989E+02 1.778701 1.716900 -1.535495 2.154394 0.990853 4.013058 12.174590 0.425426 1.450853 -0.671442 -0.023964 0.003839 0.006039 0.025010 -0.006053 -0.001249 -0.002708 0.016433 -0.015787 -0.009600 -0.003243 0.012843 1.813426 2.241110 0.114722 -0.320009 1.509584 -0.010083 1.689583 0.000004 21 C 0.982847 3.621800 1.959541 0.172026 31.204136 0.39222442E+03 0.89628351E+04 8.749371 6.701316 -0.078187 1.990572 0.999118 25.759816 72.373849 0.624279 0.429355 -1.058929 -0.022037 0.030237 0.034177 0.050675 -0.032667 -0.032077 0.021717 0.011224 0.053500 -0.042496 -0.017265 0.059761 9.991154 7.989486 -3.753624 -2.019037 9.258240 0.945492 12.725735 0.000004 22 C 1.863333 2.621703 2.372376 -0.239549 35.604662 0.51074840E+03 0.12534686E+05 9.442919 7.586148 -0.175887 1.910046 0.998308 31.420693 93.101250 0.590653 0.422539 -1.057491 0.004034 -0.002449 0.006398 0.007950 0.006216 0.012904 -0.000887 -0.013599 0.075011 -0.024819 -0.003686 0.028505 10.348663 8.692010 -4.571058 -1.387161 11.577748 -0.876342 10.776232 -0.000003 23 C 2.754096 2.046909 1.475363 0.179066 31.880098 0.39295527E+03 0.89844104E+04 8.868896 6.705570 -0.165744 1.962403 0.998930 25.741311 72.359747 0.624310 0.429101 -1.059004 0.022319 -0.042553 0.015339 0.050440 -0.036580 0.015028 -0.016487 -0.012954 -0.038956 -0.030734 -0.020631 0.051364 10.209745 8.230122 -4.416932 0.078823 10.827832 -2.782938 11.571283 0.000002 24 C 2.736847 2.456087 0.150295 -0.249686 34.179205 0.48832772E+03 0.11800796E+05 9.049225 7.316575 0.268434 2.052183 0.999167 30.668012 88.937690 0.616553 0.411089 -1.069282 -0.008077 -0.006056 -0.010236 0.014377 0.001739 -0.018158 0.022457 0.024137 0.005576 -0.032825 0.003100 0.029724 9.930578 7.461699 -3.162038 0.535941 9.109667 -2.861414 13.220369 -0.000001 25 C -0.929906 -0.121764 9.226964 0.188115 31.278630 0.40561424E+03 0.93830220E+04 8.898538 6.909597 -0.330943 1.912376 0.999186 26.113800 74.754412 0.599864 0.441391 -1.047590 -0.008114 0.001470 -0.049085 0.049772 -0.005782 0.002354 -0.018818 -0.008068 0.143157 -0.031663 -0.021119 0.052781 10.149779 7.394568 -2.481892 -0.342726 7.546364 -0.855917 15.508403 0.000004 26 C 0.993864 4.026708 0.630668 -0.250209 34.104801 0.48650480E+03 0.11766490E+05 9.070079 7.333474 0.114301 2.002570 0.998750 30.881508 90.111581 0.610918 0.414537 -1.065171 -0.003926 -0.002929 0.000639 0.004940 -0.013631 0.023957 0.006455 -0.025370 -0.059045 -0.039489 0.010620 0.028869 9.937223 7.924158 -2.473239 -1.830227 7.272673 0.345510 14.614838 -0.000002 27 C 0.113076 4.325955 2.977361 -0.389409 32.121009 0.48970198E+03 0.11821029E+05 8.654505 7.218985 -0.059709 1.971856 0.998173 30.671553 88.378097 0.635815 0.399072 -1.079183 0.042234 -0.016901 -0.032203 0.055735 -0.024971 -0.002939 -0.020420 -0.017794 0.000798 -0.033365 -0.000448 0.033813 9.564987 8.844913 -0.774243 -0.873820 9.858684 3.089054 9.991363 -0.000002 28 C 0.902429 5.358201 3.761177 0.721120 18.359189 0.22229289E+03 0.45071091E+04 6.646614 5.463083 -0.070030 2.062261 0.999678 21.260323 60.529926 0.600001 0.503479 -0.995089 0.005505 0.026437 0.000174 0.027004 0.000401 -0.060775 -0.062549 0.002436 0.187334 -0.083133 -0.031569 0.114702 7.266233 6.705640 -0.527227 1.046085 9.064058 2.585404 6.029001 0.000003 29 C 3.802073 1.063254 1.940516 -0.405261 33.950261 0.49781371E+03 0.12076519E+05 9.005599 7.275418 -0.134121 1.936243 0.998600 31.293588 90.644450 0.633214 0.398731 -1.078500 -0.048655 0.029867 -0.011891 0.058315 -0.012610 0.000738 0.014856 0.026474 0.041084 -0.029745 0.009167 0.020579 10.241737 8.140855 -1.949247 0.572716 13.591542 -3.844929 8.992815 -0.000005 30 C 3.317100 -0.153849 2.706259 0.740982 18.984636 0.21983445E+03 0.44362174E+04 6.756922 5.407278 -0.190973 2.022459 0.999445 20.983298 59.221090 0.608550 0.498762 -0.999383 -0.011775 -0.036934 0.007158 0.039421 -0.007764 0.002278 0.079119 -0.066175 0.136190 -0.062091 -0.046892 0.108983 7.491266 7.819884 -0.235509 0.097035 8.614080 -3.087553 6.039834 0.000001 31 C -0.912776 0.287905 7.779187 -0.395613 34.103109 0.51399648E+03 0.12633380E+05 9.148396 7.475209 -0.488978 1.833654 0.996194 31.758129 94.146835 0.611264 0.407678 -1.067086 -0.007212 -0.021430 0.044347 0.049778 -0.022379 -0.018046 -0.018420 0.000186 0.042747 -0.041442 0.015251 0.026191 10.365703 8.746037 1.639923 1.666717 8.251111 1.205362 14.099961 0.000005 32 C -1.734188 -0.617350 6.897393 0.702002 20.576177 0.23704593E+03 0.48748636E+04 7.133318 5.602349 -0.144025 2.023208 0.999792 21.759837 62.009533 0.599842 0.496523 -1.000441 0.004693 -0.010504 -0.025138 0.027645 -0.076941 0.012772 -0.054062 -0.041696 -0.068656 -0.080397 -0.030409 0.110806 8.048975 8.440877 2.101374 0.729667 5.808493 2.479016 9.897554 0.000001 33 C 2.133856 2.302391 7.552793 0.172026 31.204140 0.39222448E+03 0.89628367E+04 8.749372 6.701317 -0.078187 1.990572 0.999118 25.759818 72.373858 0.624279 0.429355 -1.058929 0.022037 -0.030237 -0.034177 0.050675 -0.032667 -0.032078 0.021716 0.011224 0.053500 -0.042496 -0.017265 0.059761 9.991155 7.989487 -3.753625 -2.019037 9.258242 0.945493 12.725735 0.000004 34 C 1.253370 3.302488 7.139958 -0.239548 35.604678 0.51074866E+03 0.12534695E+05 9.442923 7.586151 -0.175887 1.910045 0.998308 31.420702 93.101294 0.590653 0.422539 -1.057491 -0.004034 0.002449 -0.006398 0.007950 0.006216 0.012904 -0.000888 -0.013599 0.075011 -0.024819 -0.003686 0.028505 10.348668 8.692014 -4.571061 -1.387161 11.577754 -0.876342 10.776235 -0.000004 35 C 0.362607 3.877282 8.036971 0.179066 31.880109 0.39295541E+03 0.89844144E+04 8.868899 6.705571 -0.165745 1.962402 0.998930 25.741317 72.359773 0.624310 0.429101 -1.059004 -0.022319 0.042553 -0.015339 0.050440 -0.036581 0.015028 -0.016488 -0.012955 -0.038956 -0.030734 -0.020630 0.051364 10.209749 8.230124 -4.416934 0.078824 10.827836 -2.782939 11.571286 0.000003 36 C 0.379856 3.468104 9.362039 -0.249686 34.179209 0.48832776E+03 0.11800797E+05 9.049226 7.316576 0.268434 2.052183 0.999167 30.668016 88.937710 0.616553 0.411089 -1.069282 0.008077 0.006056 0.010236 0.014377 0.001739 -0.018158 0.022458 0.024137 0.005576 -0.032825 0.003100 0.029724 9.930580 7.461700 -3.162039 0.535941 9.109668 -2.861414 13.220372 -0.000001 37 C 4.046609 6.045955 0.285370 0.188116 31.278634 0.40561432E+03 0.93830239E+04 8.898538 6.909597 -0.330942 1.912376 0.999186 26.113802 74.754415 0.599864 0.441391 -1.047590 0.008114 -0.001470 0.049085 0.049772 -0.005782 0.002354 -0.018818 -0.008068 0.143158 -0.031663 -0.021119 0.052782 10.149779 7.394569 -2.481893 -0.342725 7.546364 -0.855917 15.508403 0.000005 38 C 2.122839 1.897483 8.881666 -0.250209 34.104783 0.48650447E+03 0.11766480E+05 9.070076 7.333472 0.114301 2.002570 0.998750 30.881499 90.111548 0.610918 0.414537 -1.065171 0.003926 0.002929 -0.000639 0.004940 -0.013631 0.023957 0.006455 -0.025370 -0.059045 -0.039490 0.010621 0.028869 9.937220 7.924156 -2.473240 -1.830225 7.272672 0.345510 14.614832 -0.000002 39 C 3.003627 1.598236 6.534973 -0.389409 32.121019 0.48970215E+03 0.11821034E+05 8.654507 7.218987 -0.059708 1.971856 0.998173 30.671557 88.378116 0.635815 0.399072 -1.079182 -0.042234 0.016901 0.032203 0.055735 -0.024971 -0.002939 -0.020421 -0.017794 0.000798 -0.033365 -0.000448 0.033814 9.564990 8.844916 -0.774244 -0.873820 9.858687 3.089056 9.991366 -0.000002 40 C 2.214274 0.565990 5.751157 0.721120 18.359189 0.22229288E+03 0.45071091E+04 6.646614 5.463083 -0.070030 2.062261 0.999678 21.260323 60.529927 0.600001 0.503479 -0.995089 -0.005505 -0.026437 -0.000174 0.027004 0.000401 -0.060775 -0.062549 0.002436 0.187334 -0.083133 -0.031569 0.114702 7.266233 6.705640 -0.527228 1.046085 9.064059 2.585405 6.029002 0.000003 41 C -0.685370 4.860937 7.571818 -0.405261 33.950270 0.49781383E+03 0.12076523E+05 9.005601 7.275420 -0.134122 1.936243 0.998600 31.293597 90.644493 0.633214 0.398731 -1.078500 0.048655 -0.029867 0.011891 0.058315 -0.012610 0.000738 0.014856 0.026474 0.041085 -0.029745 0.009166 0.020579 10.241740 8.140858 -1.949248 0.572716 13.591546 -3.844931 8.992818 -0.000005 42 C -0.200397 6.078040 6.806075 0.740981 18.984637 0.21983446E+03 0.44362178E+04 6.756924 5.407279 -0.190974 2.022458 0.999445 20.983301 59.221107 0.608550 0.498762 -0.999383 0.011775 0.036934 -0.007158 0.039421 -0.007764 0.002278 0.079119 -0.066175 0.136191 -0.062091 -0.046892 0.108983 7.491268 7.819885 -0.235509 0.097035 8.614082 -3.087554 6.039835 0.000001 43 C 4.029479 5.636286 1.733147 -0.395614 34.103128 0.51399684E+03 0.12633391E+05 9.148400 7.475212 -0.488977 1.833654 0.996194 31.758140 94.146877 0.611264 0.407679 -1.067086 0.007211 0.021430 -0.044347 0.049778 -0.022379 -0.018046 -0.018420 0.000186 0.042747 -0.041442 0.015251 0.026191 10.365707 8.746040 1.639924 1.666718 8.251113 1.205363 14.099968 0.000005 44 C 4.850891 6.541541 2.614941 0.702003 20.576172 0.23704586E+03 0.48748618E+04 7.133317 5.602348 -0.144025 2.023208 0.999792 21.759834 62.009526 0.599842 0.496523 -1.000441 -0.004693 0.010504 0.025138 0.027645 -0.076941 0.012772 -0.054062 -0.041696 -0.068656 -0.080397 -0.030409 0.110806 8.048974 8.440876 2.101374 0.729667 5.808492 2.479015 9.897553 0.000001 45 O 2.031988 5.078651 4.214915 -0.636095 31.843880 0.57220493E+03 0.13950236E+05 7.859447 7.383326 0.463906 2.190259 0.996343 28.330679 74.621996 0.703222 0.357260 -1.142116 -0.005971 -0.067140 -0.033936 0.075466 -0.008159 -0.010334 -0.057886 0.117558 0.040872 -0.097096 0.041652 0.055444 8.011248 9.412164 -0.530077 0.974082 7.402357 0.165645 7.219222 0.000001 46 O 0.420083 6.517621 3.960936 -0.760883 50.222377 0.85894447E+03 0.23229517E+05 10.817941 9.153454 0.001352 1.986015 0.997953 32.044129 89.527645 0.619148 0.365794 -1.132936 -0.000845 -0.062290 -0.056349 0.084000 0.000446 -0.062344 -0.033363 -0.079933 0.164164 -0.095076 0.002110 0.092966 11.953278 10.047389 -3.998273 -0.898310 17.236404 3.250934 8.576041 -0.000001 47 O 2.098977 -0.397577 2.750967 -0.666401 36.428317 0.62308041E+03 0.15561409E+05 8.708986 7.783803 0.211915 2.092971 0.996979 29.355264 78.984226 0.672559 0.364646 -1.133083 0.056052 -0.006432 -0.068750 0.088936 0.021722 0.001314 0.078603 -0.000027 0.049602 -0.078973 -0.007199 0.086172 9.135442 12.060022 2.635706 -1.581369 8.443603 -1.470694 6.902702 0.000001 48 O 4.227429 -0.849892 3.262731 -0.701869 41.542836 0.69358930E+03 0.17728643E+05 9.440710 8.144794 0.388300 2.137345 0.996925 29.986588 80.664603 0.668104 0.358665 -1.141901 -0.012132 0.022279 -0.060111 0.065245 -0.061377 0.024445 0.049660 -0.014378 0.054993 -0.094817 0.027616 0.067202 10.234404 10.926956 -4.289011 2.430520 10.567058 -3.127222 9.209197 0.000004 49 O -1.401898 -0.812553 5.672205 -0.775894 48.281805 0.78207733E+03 0.20673252E+05 10.559416 8.716764 -0.044986 1.981676 0.996944 31.831997 88.099435 0.635997 0.364328 -1.133388 0.001239 0.057205 0.046582 0.073782 -0.060050 0.007347 -0.005279 -0.101391 0.118863 -0.098541 0.036923 0.061618 11.825025 11.245630 -0.264236 -2.152066 7.441546 3.302372 16.787898 0.000001 50 O 4.899812 -1.151372 7.343522 -0.604605 31.327196 0.51547757E+03 0.12243989E+05 7.777222 6.974571 0.633625 2.248987 0.997791 27.796137 72.276444 0.728679 0.353880 -1.144784 -0.014483 0.029548 0.070145 0.077480 -0.011836 -0.023133 -0.065397 0.052902 -0.226805 -0.114433 0.046393 0.068041 8.178632 11.439941 2.412596 -0.106710 6.260186 0.314957 6.835770 0.000002 51 O 1.084715 0.845540 5.297419 -0.636095 31.843876 0.57220484E+03 0.13950234E+05 7.859447 7.383326 0.463905 2.190258 0.996343 28.330676 74.621988 0.703222 0.357260 -1.142116 0.005971 0.067140 0.033936 0.075466 -0.008159 -0.010334 -0.057886 0.117558 0.040872 -0.097096 0.041652 0.055444 8.011247 9.412163 -0.530077 0.974082 7.402357 0.165645 7.219222 0.000002 52 O 2.696620 -0.593430 5.551398 -0.760883 50.222369 0.85894425E+03 0.23229510E+05 10.817940 9.153453 0.001352 1.986016 0.997953 32.044125 89.527631 0.619148 0.365794 -1.132936 0.000845 0.062290 0.056349 0.084000 0.000446 -0.062344 -0.033363 -0.079933 0.164164 -0.095076 0.002110 0.092966 11.953277 10.047388 -3.998273 -0.898311 17.236404 3.250934 8.576040 -0.000001 53 O 1.017726 6.321768 6.761367 -0.666401 36.428329 0.62308065E+03 0.15561417E+05 8.708989 7.783805 0.211914 2.092971 0.996979 29.355267 78.984243 0.672559 0.364646 -1.133083 -0.056052 0.006432 0.068750 0.088936 0.021722 0.001314 0.078603 -0.000027 0.049602 -0.078973 -0.007199 0.086172 9.135445 12.060026 2.635707 -1.581370 8.443606 -1.470695 6.902704 0.000001 54 O -1.110726 6.774083 6.249603 -0.701869 41.542851 0.69358960E+03 0.17728652E+05 9.440711 8.144795 0.388301 2.137345 0.996925 29.986594 80.664623 0.668104 0.358665 -1.141901 0.012132 -0.022279 0.060112 0.065245 -0.061377 0.024445 0.049660 -0.014378 0.054993 -0.094817 0.027616 0.067202 10.234406 10.926959 -4.289013 2.430521 10.567061 -3.127223 9.209199 0.000005 55 O 4.518601 6.736744 3.840129 -0.775894 48.281815 0.78207751E+03 0.20673258E+05 10.559418 8.716766 -0.044986 1.981676 0.996944 31.831998 88.099444 0.635997 0.364328 -1.133388 -0.001239 -0.057205 -0.046582 0.073782 -0.060050 0.007347 -0.005279 -0.101391 0.118863 -0.098541 0.036923 0.061618 11.825027 11.245632 -0.264236 -2.152067 7.441547 3.302372 16.787902 0.000001 56 O -1.783109 7.075563 2.168812 -0.604604 31.327197 0.51547760E+03 0.12243990E+05 7.777222 6.974571 0.633625 2.248987 0.997791 27.796138 72.276447 0.728679 0.353880 -1.144784 0.014483 -0.029548 -0.070145 0.077480 -0.011836 -0.023133 -0.065397 0.052902 -0.226805 -0.114433 0.046393 0.068041 8.178632 11.439941 2.412596 -0.106710 6.260185 0.314957 6.835770 0.000002 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000064 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= 2533 The rms potential error without charges in kcal/mol is= 6.76024 The rms potential error with partial charges in kcal/mol is= 1.14336 The RRMSE value at monopole order= 0.16913 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.15524 The RRMSE value at monopole order with cloud penetration is= 0.17089 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.32195 The RRMSE value at dipole order= 0.04762 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.33524 The RRMSE value at dipole order with cloud penetration= 0.04959 ****************************************************** 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.