52 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 8.002000 0.000000 0.000000 }, { -2.215627 8.816875 0.000000 }, { -2.255476 -4.645004 11.859637 }] Co -0.242990 2.110428 5.928514 0.961371 Co 3.758803 2.108953 5.927328 0.985303 H 1.762068 3.287610 6.949747 0.447069 H 1.761988 3.642549 5.642815 0.447652 H 5.786059 0.985664 4.887356 0.448021 H 5.786276 0.599221 6.182429 0.449465 H 0.781723 4.523171 10.845638 0.110718 H 4.275971 0.777840 1.073297 0.123284 H -2.722758 3.196995 9.459246 0.121789 H 2.240236 1.078025 2.422924 0.124006 H 6.734924 -0.168434 0.929796 0.108326 H 3.206890 3.376960 10.890705 0.116919 H 5.117322 -1.560373 9.978699 0.117576 H 6.692572 2.541827 0.202800 0.113145 H 2.285544 1.303112 9.747436 0.124280 H 5.115733 2.858093 2.094412 0.118946 H 2.387060 5.739508 1.936679 0.120409 H 0.800137 1.684605 11.684114 0.114957 C -0.169637 3.411926 8.649352 0.593556 C -0.871892 3.774651 9.959960 -0.018237 C -0.120450 4.341630 10.982735 -0.117428 C 3.761309 0.472214 0.361126 -0.133896 C 2.389947 0.302341 0.494547 0.085224 C -2.843610 3.912823 11.300930 0.092194 C -2.223114 3.574929 10.146631 -0.156158 C 1.739197 0.693825 1.740283 -0.149050 C 0.405724 0.498398 1.906081 -0.025794 C 7.652472 -0.058369 0.826617 -0.116300 C -4.261203 3.751005 11.554251 -0.127782 C -0.272658 0.803998 3.169844 0.611811 C 4.230732 0.339853 8.274113 0.595289 C 3.801268 -0.035243 9.625756 -0.026793 C 4.416278 -1.086497 10.364848 -0.095883 C 4.010567 -1.413198 11.608687 -0.126832 C 5.225037 3.907176 0.361363 0.094805 C 2.327919 0.301116 11.515589 0.078396 C 2.731216 0.634706 10.215891 -0.157367 C 4.736354 3.573873 1.637816 -0.167862 C 3.740306 4.260673 2.211941 -0.011913 C 3.093751 5.290838 1.531198 -0.102388 C 3.489773 5.642880 0.276685 -0.128361 C 3.292893 3.861795 3.624305 0.603732 O -0.887041 2.926638 7.734737 -0.584386 O 1.043121 3.679097 8.586496 -0.542874 O 0.405049 1.314024 4.108415 -0.602837 O 6.510940 0.608688 3.272311 -0.550336 O 3.734086 1.412516 7.796644 -0.575233 O 5.086462 -0.355589 7.666900 -0.554581 O 3.817943 2.861018 4.062756 -0.559127 O 2.458711 4.599529 4.186570 -0.568340 O 1.761781 2.968778 6.161437 -0.857412 O 5.783822 1.285853 5.682071 -0.851074 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 Co -0.242990 2.110428 5.928514 0.961371 103.060834 0.20870856E+04 0.67305557E+05 16.835478 14.008224 0.691565 2.094634 0.998152 44.813876 117.664661 0.538689 0.352580 -1.197177 -0.000238 0.002118 -0.003822 0.004376 -0.021944 -0.088252 0.001995 0.238304 -0.120177 -0.102325 -0.074622 0.176947 19.659691 19.291835 2.634089 -0.807136 12.845969 7.093717 26.841268 2.758117 2 Co 3.758803 2.108953 5.927328 0.985303 105.232553 0.19271569E+04 0.60838413E+05 16.942797 13.352508 0.808720 2.143481 0.998186 43.710101 113.044619 0.559249 0.346928 -1.203668 0.002444 0.004001 0.000361 0.004702 -0.021415 -0.064575 0.061762 0.193211 0.296245 -0.160864 0.005058 0.155806 20.783195 18.829874 -3.597191 1.971467 14.542651 -9.097604 28.977060 2.769532 3 H 1.762068 3.287610 6.949747 0.447069 0.401767 0.23097928E+01 0.17471674E+02 1.096790 1.043110 -1.334373 2.435111 0.999057 2.374199 6.866159 0.458380 1.766521 -0.622229 0.008572 0.004422 0.006670 0.011727 0.002897 0.008485 -0.004258 -0.015497 -0.025162 -0.015749 0.002845 0.012904 1.134640 0.972548 -0.026694 -0.097616 0.930763 0.061319 1.500609 0.000099 4 H 1.761988 3.642549 5.642815 0.447652 0.422532 0.25282169E+01 0.19523832E+02 1.125733 1.084219 -1.361058 2.421794 0.998815 2.405775 6.986574 0.454888 1.743615 -0.625444 -0.006852 0.008642 -0.002188 0.011243 -0.007117 0.005045 0.012705 -0.016228 0.002575 -0.017144 -0.000564 0.017708 1.153781 0.987068 0.049714 -0.094301 1.086422 -0.223731 1.387853 0.000036 5 H 5.786059 0.985664 4.887356 0.448021 0.390258 0.22144805E+01 0.16554824E+02 1.071417 1.018112 -1.252808 2.476580 0.999735 2.325646 6.659526 0.466770 1.755295 -0.623988 -0.008626 -0.003596 -0.007297 0.011857 0.002981 0.008728 -0.004295 -0.016011 -0.024293 -0.015969 0.002933 0.013036 1.109469 0.953984 -0.025829 -0.095796 0.908919 0.051445 1.465504 0.000089 6 H 5.786276 0.599221 6.182429 0.449465 0.419181 0.25031790E+01 0.19275227E+02 1.119048 1.078536 -1.356324 2.427499 0.998859 2.379053 6.890662 0.456447 1.742643 -0.625765 0.006418 -0.009914 0.002328 0.012037 -0.006915 0.005320 0.012470 -0.018820 0.001951 -0.017498 -0.000783 0.018281 1.146745 0.982959 0.049405 -0.090739 1.090436 -0.223521 1.366840 -0.000037 7 H 0.781723 4.523171 10.845638 0.110718 1.035939 0.74237521E+01 0.72562168E+02 1.771869 1.651262 -1.295606 2.261957 0.993695 3.826973 11.201837 0.454966 1.377336 -0.686131 0.035875 0.009696 -0.005739 0.037603 0.004573 0.002386 0.001846 0.021683 -0.004954 -0.011135 -0.001956 0.013091 1.850608 2.478370 0.180457 -0.036592 1.561351 0.048937 1.512102 0.000028 8 H 4.275971 0.777840 1.073297 0.123284 0.980067 0.69367708E+01 0.66478479E+02 1.699581 1.592854 -1.068926 2.381999 0.996504 3.568111 10.249018 0.465968 1.371595 -0.688743 0.020245 0.010486 0.029858 0.037568 0.004877 -0.001879 0.005872 0.018024 0.024080 -0.015847 0.006195 0.009652 1.756114 1.882408 0.214408 0.348432 1.593096 0.287468 1.792840 0.000050 9 H -2.722758 3.196995 9.459246 0.121789 1.080868 0.78954904E+01 0.77839272E+02 1.784122 1.676375 -1.222633 2.307062 0.994796 3.639107 10.462592 0.465470 1.334733 -0.696265 -0.020257 -0.014064 -0.025590 0.035538 0.001850 0.002822 0.004620 0.013372 -0.003586 -0.008871 0.000021 0.008850 1.826558 1.844806 0.251615 0.273158 1.610200 0.377111 2.024666 0.000026 10 H 2.240236 1.078025 2.422924 0.124006 1.070163 0.78847569E+01 0.77807505E+02 1.779664 1.681044 -1.252449 2.294886 0.994354 3.660070 10.572406 0.461819 1.344005 -0.694164 0.019599 0.016531 0.027463 0.037571 0.001673 0.002930 0.005212 0.011759 -0.004766 -0.008843 0.000376 0.008467 1.818369 1.873990 0.258969 0.260735 1.610777 0.354643 1.970342 0.000059 11 H 6.734924 -0.168434 0.929796 0.108326 1.045842 0.74473607E+01 0.72849288E+02 1.783413 1.653355 -1.287891 2.263938 0.993607 3.840178 11.244113 0.454906 1.376452 -0.686255 -0.036048 -0.005091 0.000792 0.036414 0.002230 0.004258 0.004341 0.022837 -0.009415 -0.011981 -0.002498 0.014479 1.870622 2.561724 0.084301 -0.035834 1.533393 0.057876 1.516750 0.000031 12 H 3.206890 3.376960 10.890705 0.116919 0.974171 0.68925408E+01 0.65990944E+02 1.695676 1.588936 -1.067709 2.378832 0.996204 3.606998 10.377224 0.465732 1.373615 -0.688053 -0.021652 -0.014260 -0.024649 0.035774 0.005569 -0.001774 0.007778 0.020170 0.015604 -0.016988 0.008019 0.008969 1.754441 1.851725 0.254267 0.325108 1.647347 0.330007 1.764251 0.000057 13 H 5.117322 -1.560373 9.978699 0.117576 1.136432 0.84549900E+01 0.83641369E+02 1.762763 1.674812 -0.984270 2.417120 0.998222 3.399748 9.363017 0.497677 1.244086 -0.718383 0.029886 -0.023174 -0.014050 0.040344 -0.013922 -0.003567 -0.002466 0.001865 -0.015333 -0.013537 -0.003013 0.016549 1.783882 1.951147 -0.377305 -0.290127 1.759001 0.093408 1.641499 0.000015 14 H 6.692572 2.541827 0.202800 0.113145 1.003066 0.70230450E+01 0.67332638E+02 1.708311 1.587785 -0.992591 2.408507 0.997345 3.572749 10.174833 0.474588 1.346137 -0.693837 0.015265 -0.024307 0.016700 0.033207 -0.006508 -0.006207 -0.005758 0.003958 0.019839 -0.013565 0.003214 0.010351 1.776939 1.663318 -0.413562 0.192547 2.072991 -0.390984 1.594507 0.000039 15 H 2.285544 1.303112 9.747436 0.124280 1.047909 0.77116904E+01 0.75861814E+02 1.769342 1.673327 -1.305120 2.267059 0.994338 3.701820 10.760940 0.457287 1.361580 -0.690242 -0.017943 0.025212 -0.017813 0.035705 -0.006990 -0.000328 -0.001931 0.005320 -0.003749 -0.007373 -0.000805 0.008178 1.811254 1.675425 -0.321270 0.137887 1.938385 -0.339953 1.819954 0.000101 16 H 5.115733 2.858093 2.094412 0.118946 1.038760 0.75823067E+01 0.74257073E+02 1.754546 1.654687 -1.307057 2.260204 0.994293 3.730974 10.813383 0.461858 1.354133 -0.691348 0.013209 -0.026582 0.016700 0.034058 -0.006750 -0.001996 -0.002731 0.000914 -0.006729 -0.007710 -0.000194 0.007904 1.801438 1.620297 -0.294568 0.094553 1.991131 -0.338155 1.792886 0.000076 17 H 2.387060 5.739508 1.936679 0.120409 1.141391 0.84604665E+01 0.83654141E+02 1.762678 1.671349 -0.996148 2.411303 0.998241 3.392090 9.319603 0.500313 1.238144 -0.719716 -0.029886 0.020385 0.014913 0.039130 -0.014251 -0.003334 -0.002253 0.004207 -0.017047 -0.013503 -0.003793 0.017296 1.784763 1.958559 -0.373286 -0.302568 1.740871 0.090788 1.654858 0.000014 18 H 0.800137 1.684605 11.684114 0.114957 1.012336 0.71428997E+01 0.68775144E+02 1.717376 1.600587 -1.035747 2.388195 0.997121 3.592454 10.254349 0.472970 1.344979 -0.693955 -0.016715 0.025259 -0.015083 0.033837 -0.006698 -0.006892 -0.005017 0.005635 0.018297 -0.013636 0.003086 0.010549 1.782719 1.669537 -0.405431 0.191305 2.073460 -0.391373 1.605160 0.000045 19 C -0.169637 3.411926 8.649352 0.593556 24.186468 0.25752819E+03 0.53538169E+04 7.636894 5.659237 -0.028638 2.040512 0.999398 22.361849 62.037473 0.631750 0.466361 -1.026326 0.007964 -0.013932 -0.060190 0.062292 -0.019467 0.031628 -0.055193 -0.112137 -0.159166 -0.083610 -0.024809 0.108419 8.945571 9.564681 0.544095 -1.058700 5.365626 2.851264 11.906406 -0.001142 20 C -0.871892 3.774651 9.959960 -0.018237 37.064324 0.43375568E+03 0.10100373E+05 9.562395 6.868413 0.099879 2.035275 0.999345 27.049217 75.147404 0.644934 0.407849 -1.079425 -0.021286 0.017631 0.034493 0.044201 0.009613 0.010060 -0.001461 -0.000302 -0.015700 -0.014978 0.000556 0.014422 11.543282 13.887775 0.459458 -2.841392 6.552679 3.518670 14.189391 0.003829 21 C -0.120450 4.341630 10.982735 -0.117428 33.972783 0.46540352E+03 0.11186133E+05 9.281760 7.323963 -0.077459 1.944023 0.999427 30.192129 89.227071 0.589606 0.432209 -1.049016 -0.029317 0.006918 0.001059 0.030141 -0.007126 0.001535 -0.018264 0.006723 -0.048758 -0.026950 0.006305 0.020645 10.410447 12.260225 1.110209 -0.562265 7.234189 3.172759 11.736928 -0.000058 22 C 3.761309 0.472214 0.361126 -0.133896 34.077891 0.44755971E+03 0.10615295E+05 9.188823 7.099475 0.158998 2.029156 0.999385 29.406426 85.345489 0.611494 0.422311 -1.058819 0.002789 -0.004627 -0.013681 0.014709 0.000336 0.011998 -0.002209 -0.031105 0.037901 -0.025659 0.008737 0.016922 10.523194 14.950777 0.866590 -1.900236 6.543087 2.245619 10.075720 0.002691 23 C 2.389947 0.302341 0.494547 0.085224 33.518970 0.39895629E+03 0.91237388E+04 9.052960 6.668085 -0.038462 2.003776 0.999182 25.974880 72.181432 0.640841 0.417934 -1.069806 -0.001197 0.007309 0.012847 0.014829 -0.003690 -0.022250 0.002497 0.020676 0.025996 -0.015996 -0.014052 0.030048 10.729096 15.417937 0.507386 -2.980655 5.981093 2.594316 10.788257 -0.000114 24 C -2.843610 3.912823 11.300930 0.092194 33.427264 0.38186114E+03 0.86455061E+04 9.040974 6.533969 -0.010253 2.018228 0.999221 25.662670 71.166269 0.645270 0.419257 -1.067996 -0.015520 -0.006336 -0.008739 0.018905 0.002685 -0.009779 0.000244 0.028635 -0.010887 -0.012968 -0.007359 0.020328 10.798487 15.330515 0.270082 -3.726820 5.889747 2.574022 11.175198 -0.000330 25 C -2.223114 3.574929 10.146631 -0.156158 35.494272 0.43169433E+03 0.10176028E+05 9.455489 6.999827 -0.000305 1.971499 0.999602 29.836909 87.136789 0.610484 0.425627 -1.053739 0.011199 0.006931 0.003268 0.013569 0.001537 0.032604 -0.011047 -0.038824 -0.029251 -0.045912 0.015565 0.030347 11.004758 14.779753 0.323551 -3.821988 6.232692 2.683502 12.001829 0.002080 26 C 1.739197 0.693825 1.740283 -0.149050 36.426431 0.46150477E+03 0.11040263E+05 9.635652 7.238637 0.001334 1.968584 0.999503 30.091524 87.967108 0.601359 0.425764 -1.055716 0.008263 -0.003308 -0.014915 0.017369 -0.000967 0.028847 -0.009736 -0.044244 -0.009157 -0.042364 0.012338 0.030026 11.197913 15.303065 0.360176 -3.839585 6.382202 2.651836 11.908471 0.003158 27 C 0.405724 0.498398 1.906081 -0.025794 37.400441 0.42395906E+03 0.98227022E+04 9.611810 6.791460 0.089792 2.035408 0.999361 26.901652 74.715334 0.647986 0.407975 -1.078608 0.004990 -0.021405 -0.047542 0.052377 0.005958 0.015051 0.005739 -0.011320 -0.014566 -0.019117 0.001157 0.017960 11.685258 13.724201 0.350485 -2.924917 6.494798 3.612718 14.836775 0.003635 28 C 7.652472 -0.058369 0.826617 -0.116300 33.689025 0.44030433E+03 0.10453348E+05 9.237146 7.134903 -0.095177 1.942759 0.999424 29.896831 88.256553 0.595044 0.433565 -1.046575 0.030799 0.005730 0.022210 0.038402 0.000133 0.014165 -0.015847 0.001309 -0.053798 -0.029686 0.009147 0.020539 10.460373 12.057780 0.506039 -0.586918 7.234814 3.567916 12.088525 0.000087 29 C -4.261203 3.751005 11.554251 -0.127782 34.108658 0.42967530E+03 0.10097419E+05 9.208339 6.967265 0.157644 2.032234 0.999375 29.132662 84.425495 0.615206 0.423658 -1.056962 0.023484 0.002785 0.004002 0.023985 0.001369 0.019838 -0.007425 -0.017718 0.009585 -0.025526 0.005836 0.019690 10.660320 14.898235 0.610503 -2.596415 6.823926 2.601027 10.258799 0.002420 30 C -0.272658 0.803998 3.169844 0.611811 23.810322 0.24438037E+03 0.50252196E+04 7.604107 5.534380 -0.093735 2.024355 0.999359 22.062090 61.303768 0.633745 0.470005 -1.022117 -0.007618 0.011821 0.060424 0.062039 -0.018628 0.031107 -0.051596 -0.113737 -0.149004 -0.079964 -0.025328 0.105292 9.004323 9.568511 0.264278 -1.662574 5.231495 2.827804 12.212964 -0.001813 31 C 4.230732 0.339853 8.274113 0.595289 24.657178 0.26197744E+03 0.54908172E+04 7.858639 5.767873 -0.147844 2.002216 0.999616 22.679932 63.977201 0.613669 0.476210 -1.017048 0.009545 0.039014 -0.048108 0.062670 0.047894 0.044579 0.033888 0.026104 -0.186057 -0.081372 -0.018631 0.100003 9.317148 6.699463 -1.136775 -2.698257 8.152373 -2.922027 13.099607 -0.002898 32 C 3.801268 -0.035243 9.625756 -0.026793 37.998213 0.44094892E+03 0.10323440E+05 9.773653 6.956165 0.081738 2.031506 0.999356 27.190111 76.061601 0.635751 0.411512 -1.075632 -0.003764 -0.020383 0.044163 0.048786 -0.008461 -0.000191 0.002814 -0.016155 -0.041812 -0.014244 -0.004639 0.018883 11.896607 8.679309 -1.544444 -3.581413 10.116455 -4.511441 16.894056 0.003847 33 C 4.416278 -1.086497 10.364848 -0.095883 31.830916 0.42058972E+03 0.98355255E+04 8.793471 6.901503 0.051563 1.991897 0.999680 29.145978 84.377202 0.616747 0.424678 -1.055867 -0.023713 0.014625 -0.001539 0.027903 -0.010486 0.000795 0.012394 0.001718 -0.068587 -0.027393 0.003990 0.023402 9.760478 7.645288 -1.829106 -1.750645 9.660460 -3.686792 11.975685 -0.000247 34 C 4.010567 -1.413198 11.608687 -0.126832 32.202130 0.41775233E+03 0.97568523E+04 8.856355 6.879724 0.128655 2.024415 0.999406 29.034176 84.118664 0.617250 0.424868 -1.055294 -0.006773 0.005196 -0.007545 0.011393 0.000789 0.014563 -0.005152 -0.016972 -0.009695 -0.020261 0.006782 0.013479 9.840302 9.247591 -2.524918 -2.880979 9.124560 -1.847431 11.148755 0.002754 35 C 5.225037 3.907176 0.361363 0.094805 32.099241 0.38512335E+03 0.87659064E+04 8.864630 6.619162 -0.073451 1.998647 0.999308 25.919774 72.827402 0.630771 0.426616 -1.059966 0.003616 -0.009354 0.010441 0.014477 -0.002271 -0.012778 0.002195 0.006682 0.036872 -0.010840 -0.009056 0.019897 10.176181 9.334944 -2.296337 -4.073112 8.703694 -1.727775 12.489904 -0.000128 36 C 2.327919 0.301116 11.515589 0.078396 32.603750 0.40552880E+03 0.93376524E+04 8.936085 6.774243 -0.081249 1.990963 0.999295 26.288936 73.965736 0.626843 0.424357 -1.062808 -0.005729 0.009954 -0.004934 0.012500 -0.004949 -0.019195 0.002832 0.013373 0.036831 -0.015859 -0.011308 0.027168 10.194734 9.000864 -2.262117 -3.680208 8.932119 -2.047994 12.651218 -0.000324 37 C 2.731216 0.634706 10.215891 -0.157367 35.201847 0.46834432E+03 0.11270492E+05 9.464895 7.331542 -0.045093 1.951967 0.999412 30.466386 89.986218 0.591387 0.430385 -1.050504 0.005119 -0.008890 0.005821 0.011795 0.013310 0.028410 0.000803 -0.012629 -0.088524 -0.045181 0.010472 0.034709 10.665204 9.330507 -1.732974 -4.050453 8.448690 -1.864116 14.216414 0.003322 38 C 4.736354 3.573873 1.637816 -0.167862 35.167702 0.45245767E+03 0.10807494E+05 9.465958 7.216157 -0.062677 1.948222 0.999515 30.367497 89.708821 0.594147 0.431584 -1.048526 0.000121 0.007875 -0.014331 0.016353 0.012551 0.034191 -0.001634 -0.007719 -0.062876 -0.045238 0.010842 0.034397 10.750073 9.407938 -1.765471 -4.449167 8.728615 -1.671916 14.113666 0.003086 39 C 3.740306 4.260673 2.211941 -0.011913 36.021633 0.42299728E+03 0.98105526E+04 9.457356 6.829550 0.088402 2.036174 0.999390 26.932490 75.232123 0.638664 0.413502 -1.073266 0.005715 0.025192 -0.042675 0.049884 0.000863 0.007225 0.006314 -0.019312 -0.039579 -0.017764 -0.000058 0.017821 11.368584 8.555878 -2.072299 -3.151715 10.051255 -3.835161 15.498618 0.004172 40 C 3.093751 5.290838 1.531198 -0.102388 31.466599 0.41664536E+03 0.97243078E+04 8.717893 6.866465 0.038761 1.987152 0.999680 29.182605 84.512881 0.618419 0.424357 -1.055638 0.020536 -0.013796 0.003119 0.024936 -0.006105 0.003530 0.013839 0.006991 -0.065882 -0.028169 0.009607 0.018562 9.626835 7.681528 -2.034645 -1.577099 9.690570 -3.564033 11.508405 -0.000059 41 C 3.489773 5.642880 0.276685 -0.128361 32.849269 0.44414053E+03 0.10514712E+05 8.961349 7.081812 0.136293 2.020912 0.999436 29.394340 85.249765 0.610983 0.423448 -1.058039 0.010321 -0.007260 0.005858 0.013912 -0.004844 0.011439 -0.006261 -0.012732 -0.009996 -0.015504 -0.000128 0.015632 9.882908 9.135685 -2.460730 -2.650274 9.345674 -2.110875 11.167365 0.003445 42 C 3.292893 3.861795 3.624305 0.603732 22.904777 0.24699275E+03 0.51032866E+04 7.487057 5.613167 -0.118831 2.019262 0.999456 22.305643 62.561519 0.619694 0.478369 -1.015460 -0.007802 -0.034337 0.052182 0.062951 0.057999 0.043592 0.036741 0.031935 -0.187851 -0.081511 -0.028719 0.110230 8.739835 6.449025 -1.434618 -2.178816 7.939238 -2.540228 11.831243 -0.002144 43 O -0.887041 2.926638 7.734737 -0.584386 39.944073 0.55383325E+03 0.13432881E+05 9.307811 7.290305 0.289174 2.122946 0.997306 28.512843 75.646306 0.701734 0.359868 -1.136624 -0.006284 0.027353 0.062063 0.068114 0.023191 0.034057 0.021000 -0.047176 0.018196 -0.049282 -0.005378 0.054661 10.898513 8.380188 1.508102 2.144111 7.550456 4.980990 16.764896 0.045887 44 O 1.043121 3.679097 8.586496 -0.542874 28.961763 0.43020026E+03 0.97333296E+04 7.314304 6.295339 1.037527 2.402664 0.999175 26.200121 65.749918 0.783640 0.345461 -1.155648 -0.015189 0.005248 0.008597 0.018225 -0.009954 -0.008341 -0.037137 0.013722 -0.165791 -0.071638 0.029782 0.041856 7.907639 11.085219 0.492678 -1.259308 5.230407 0.668852 7.407293 0.010507 45 O 0.405049 1.314024 4.108415 -0.602837 41.180941 0.57507004E+03 0.14078756E+05 9.512116 7.426615 0.284758 2.114856 0.997352 28.895586 77.001785 0.695617 0.359660 -1.136873 -0.005308 -0.021960 -0.068761 0.072377 0.025364 0.028627 0.025814 -0.052825 0.029944 -0.048237 -0.009887 0.058124 11.200071 8.354585 1.413109 1.963144 7.661711 5.167982 17.583917 0.053322 46 O 6.510940 0.608688 3.272311 -0.550336 29.418903 0.43170777E+03 0.97757962E+04 7.399420 6.303709 1.057364 2.408349 0.999239 26.226608 65.840441 0.783628 0.345171 -1.155913 0.021679 0.007756 -0.001357 0.023065 -0.017843 -0.019570 -0.042738 0.015264 -0.158340 -0.078452 0.031519 0.046933 8.063032 11.467967 0.264547 -1.516296 5.160095 0.644387 7.561034 0.013807 47 O 3.734086 1.412516 7.796644 -0.575233 42.246023 0.59348737E+03 0.14632113E+05 9.719107 7.568824 0.309672 2.140871 0.996793 28.270294 75.390200 0.686331 0.361973 -1.136021 0.023914 -0.032037 0.063163 0.074752 -0.011334 0.023718 -0.033472 -0.006389 -0.082194 -0.049773 0.001940 0.047833 11.598035 7.363276 -1.973501 1.266174 11.806983 -6.367461 15.623846 0.061262 48 O 5.086462 -0.355589 7.666900 -0.554581 28.234009 0.43341202E+03 0.98538466E+04 7.216078 6.332664 0.743229 2.285780 0.999004 27.014866 68.630867 0.776422 0.346979 -1.150914 -0.007924 0.007032 0.019599 0.022279 0.018057 -0.028759 0.058803 0.033804 -0.091792 -0.086298 0.039514 0.046784 7.628765 7.439322 -1.458412 -2.937665 6.858420 0.570856 8.588553 0.018971 49 O 3.817943 2.861018 4.062756 -0.559127 39.626557 0.54271467E+03 0.13110380E+05 9.325249 7.264501 0.271272 2.139474 0.996264 27.677787 73.534834 0.695330 0.364646 -1.131696 -0.015827 0.033804 -0.054354 0.065936 0.001520 0.026222 -0.016492 0.012387 -0.092125 -0.046145 0.012559 0.033585 11.051156 7.251794 -2.128295 1.265070 11.237944 -5.902115 14.663729 0.046362 50 O 2.458711 4.599529 4.186570 -0.568340 28.062742 0.42961317E+03 0.97436585E+04 7.156545 6.290588 0.819660 2.309406 0.999236 27.044397 68.568131 0.781854 0.345411 -1.152495 0.010930 -0.001160 -0.020811 0.023536 0.012307 -0.026230 0.051837 0.024800 -0.119885 -0.080532 0.036533 0.043999 7.535207 7.277651 -1.589919 -2.715500 7.036595 0.547776 8.291376 0.014517 51 O 1.761781 2.968778 6.161437 -0.857412 38.057980 0.70114130E+03 0.18310861E+05 9.450129 8.487481 -0.695294 1.783113 0.996977 32.298515 93.376886 0.608723 0.385286 -1.100780 0.001585 -0.064548 -0.017815 0.066980 -0.001725 0.043764 0.006144 -0.078886 0.096518 -0.073792 0.022608 0.051184 10.163460 11.065194 0.215772 -1.331959 7.268473 -0.301188 12.156714 0.045896 52 O 5.783822 1.285853 5.682071 -0.851074 37.780265 0.68863168E+03 0.17898069E+05 9.397072 8.407196 -0.693862 1.787344 0.997001 32.031013 92.291744 0.612266 0.384899 -1.101385 -0.002953 0.069585 0.020147 0.072503 -0.000101 0.043938 0.004119 -0.091560 0.089905 -0.078578 0.030015 0.048563 10.143030 11.145815 0.266173 -1.345501 7.215259 -0.311987 12.068018 0.047174 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 5.915351 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= 28321 The rms potential error without charges in kcal/mol is= 4.46989 The rms potential error with partial charges in kcal/mol is= 0.62050 The RRMSE value at monopole order= 0.13882 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.60370 The RRMSE value at monopole order with cloud penetration is= 0.13506 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.44150 The RRMSE value at dipole order= 0.09877 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.43143 The RRMSE value at dipole order with cloud penetration= 0.09652 ****************************************************** 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.