68 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 9.854600 0.000000 0.000000 }, { -4.256636 8.887868 0.000000 }, { 4.475370 3.388155 12.067902 }] Ho 0.333443 4.798418 0.034635 2.084249 Ho 1.494052 4.067458 5.999316 2.083556 Ho 9.739891 7.477605 12.033267 2.084247 Ho 8.579282 8.208565 6.068586 2.083553 H 10.185103 0.978598 1.782429 0.155721 H 5.659829 7.374169 2.164982 0.150319 H 7.904813 2.414840 4.251522 0.155040 H 5.773044 1.096019 3.868969 0.151875 H -0.111769 11.297425 10.285473 0.155721 H 4.413505 4.901854 9.902920 0.150319 H 2.168521 9.861183 7.816380 0.155040 H 8.556926 2.292136 8.198933 0.151875 C 7.877637 2.192346 0.470648 0.642121 C 3.801123 7.631208 1.329883 0.082537 C 9.443006 0.460352 1.570034 -0.170490 C 3.075552 6.349042 1.188688 0.661670 C 5.036690 7.950369 1.786049 -0.190559 C 0.092319 4.546120 3.200408 0.525601 C 8.311715 0.887369 1.001636 0.077746 C 5.739561 9.745888 5.563303 0.640925 C 2.551093 8.418554 4.704068 0.082570 C 7.757953 1.521692 4.463917 -0.169366 C 1.708115 7.210339 4.845263 0.660314 C 2.305246 9.670768 4.247902 -0.191840 C 1.370635 3.740978 2.833543 0.523245 C 4.375102 9.573701 5.032315 0.076585 C 2.195697 10.083677 11.597254 0.642120 C 6.272211 4.644815 10.738019 0.082537 C 4.886964 2.927803 10.497868 -0.170489 C 6.997782 5.926981 10.879214 0.661671 C 5.036644 4.325654 10.281853 -0.190558 C 9.981015 7.729903 8.867494 0.525603 C 1.761619 11.388654 11.066266 0.077746 C 4.333773 2.530135 6.504599 0.640925 C 7.522241 3.857469 7.363834 0.082571 C 2.315381 10.754331 7.603985 -0.169367 C 8.365219 5.065684 7.222639 0.660313 C 7.768088 2.605255 7.820000 -0.191840 C 8.702699 8.535045 9.234359 0.523244 C 5.698232 2.702322 7.035587 0.076585 O -1.138779 3.115584 0.473062 -0.711277 O 6.697680 2.287536 0.053099 -0.660277 O -0.528453 5.078619 2.254284 -0.596843 O 3.792419 5.316567 1.180241 -0.712012 O 3.163086 8.745615 0.864062 -0.092398 O 1.832411 6.363617 1.047494 -0.626143 O 9.627366 4.573605 4.399957 -0.619733 O 10.466817 2.012766 5.560889 -0.710330 O 6.335091 8.722805 5.980852 -0.659859 O 2.119042 3.411122 3.779667 -0.595725 O 0.467278 7.410910 4.853710 -0.711365 O 3.831777 8.324474 5.169889 -0.091625 O 2.258228 6.095446 4.986457 -0.625486 O 1.533446 3.464633 1.633994 -0.618747 O 11.212113 9.160439 11.594840 -0.711278 O 3.375654 9.988487 12.014803 -0.660278 O 10.601787 7.197404 9.813618 -0.596843 O 6.280915 6.959456 10.887661 -0.712013 O 6.910248 3.530408 11.203840 -0.092396 O 8.240923 5.912406 11.020408 -0.626142 O 0.445968 7.702418 7.667945 -0.619732 O -0.393483 10.263257 6.507013 -0.710329 O 3.738243 3.553218 6.087050 -0.659858 O 7.954292 8.864901 8.288235 -0.595725 O 9.606056 4.865113 7.214192 -0.711366 O 6.241557 3.951549 6.898013 -0.091625 O 7.815106 6.180577 7.081445 -0.625486 O 8.539888 8.811390 10.433908 -0.618746 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 0.333443 4.798418 0.034635 2.084249 94.875423 0.20019054E+04 0.61242519E+05 13.619694 11.989661 2.239834 2.481176 0.999876 68.846655 153.333794 0.743524 0.269278 -1.335978 0.000171 0.010543 -0.019712 0.022355 0.069825 -0.017035 -0.023374 -0.054020 0.113210 -0.093741 0.016553 0.077188 14.910466 16.362608 -0.914235 -0.172671 15.177051 -0.145449 13.191740 0.000019 2 Ho 1.494052 4.067458 5.999316 2.083556 94.979573 0.20046728E+04 0.61349559E+05 13.630511 11.998761 2.244862 2.482016 0.999885 68.878143 153.441694 0.743152 0.269315 -1.335906 0.010079 0.005549 0.019541 0.022676 0.064521 0.013981 0.025137 -0.073650 0.113283 -0.093173 0.016505 0.076668 14.922648 16.124344 -1.037166 0.057588 15.441853 0.218596 13.201749 0.000020 3 Ho 9.739891 7.477605 12.033267 2.084247 94.875540 0.20019086E+04 0.61242642E+05 13.619708 11.989674 2.239835 2.481176 0.999876 68.846666 153.333865 0.743523 0.269279 -1.335978 -0.000170 -0.010543 0.019713 0.022356 0.069826 -0.017035 -0.023375 -0.054020 0.113212 -0.093742 0.016553 0.077189 14.910481 16.362624 -0.914241 -0.172672 15.177066 -0.145451 13.191754 0.000018 4 Ho 8.579282 8.208565 6.068586 2.083553 94.979724 0.20046767E+04 0.61349711E+05 13.630529 11.998776 2.244863 2.482016 0.999885 68.878153 153.441772 0.743151 0.269315 -1.335906 -0.010079 -0.005550 -0.019542 0.022677 0.064520 0.013981 0.025137 -0.073650 0.113284 -0.093173 0.016505 0.076668 14.922669 16.124364 -1.037167 0.057588 15.441876 0.218596 13.201767 0.000018 5 H 10.185103 0.978598 1.782429 0.155721 0.863293 0.60357004E+01 0.55457354E+02 1.529312 1.465902 -0.778677 2.543562 0.999867 3.133255 8.603800 0.499299 1.335099 -0.698506 0.034287 0.021107 0.009722 0.041420 0.002081 0.010188 0.000115 0.005817 -0.030865 -0.014858 0.001913 0.012945 1.545578 1.725411 0.372763 0.126295 1.565347 0.130928 1.345976 0.000012 6 H 5.659829 7.374169 2.164982 0.150319 0.948528 0.68136046E+01 0.64055491E+02 1.586136 1.526255 -0.767071 2.542774 0.999840 3.116152 8.448656 0.508180 1.282061 -0.710863 0.028962 -0.021411 0.018159 0.040336 -0.001362 0.007536 -0.008633 0.005554 -0.033712 -0.016919 0.003887 0.013032 1.591867 1.678106 -0.339653 0.190812 1.619408 -0.170493 1.478088 0.000016 7 H 7.904813 2.414840 4.251522 0.155040 0.864680 0.60446084E+01 0.55534737E+02 1.527857 1.464529 -0.776504 2.543290 0.999862 3.133080 8.590362 0.501015 1.330635 -0.699405 0.004324 0.040186 -0.009666 0.041557 -0.000962 0.004182 -0.009226 -0.006294 -0.031819 -0.015068 0.002287 0.012780 1.544097 1.303565 0.171090 -0.063452 1.984000 -0.170248 1.344725 0.000013 8 H 5.773044 1.096019 3.868969 0.151875 0.945187 0.67883499E+01 0.63800239E+02 1.587286 1.527335 -0.767425 2.544623 0.999843 3.111638 8.453138 0.505722 1.288653 -0.709492 -0.031333 0.016354 -0.017366 0.039380 -0.003138 0.011184 -0.003215 -0.001258 -0.033515 -0.016986 0.003713 0.013274 1.593030 1.896446 -0.236037 0.236417 1.403510 -0.098563 1.479135 0.000017 9 H -0.111769 11.297425 10.285473 0.155721 0.863294 0.60357069E+01 0.55457436E+02 1.529313 1.465904 -0.778677 2.543562 0.999867 3.133257 8.603811 0.499299 1.335101 -0.698506 -0.034287 -0.021107 -0.009722 0.041420 0.002081 0.010188 0.000115 0.005817 -0.030864 -0.014858 0.001913 0.012945 1.545580 1.725413 0.372764 0.126295 1.565349 0.130928 1.345977 0.000012 10 H 4.413505 4.901854 9.902920 0.150319 0.948529 0.68136143E+01 0.64055608E+02 1.586138 1.526257 -0.767070 2.542774 0.999840 3.116154 8.448664 0.508180 1.282061 -0.710863 -0.028962 0.021411 -0.018159 0.040336 -0.001362 0.007536 -0.008633 0.005554 -0.033712 -0.016919 0.003887 0.013032 1.591869 1.678107 -0.339653 0.190813 1.619410 -0.170494 1.478089 0.000017 11 H 2.168521 9.861183 7.816380 0.155040 0.864680 0.60446064E+01 0.55534718E+02 1.527857 1.464529 -0.776505 2.543290 0.999862 3.133080 8.590364 0.501015 1.330636 -0.699405 -0.004325 -0.040186 0.009666 0.041557 -0.000962 0.004182 -0.009226 -0.006294 -0.031819 -0.015068 0.002287 0.012780 1.544097 1.303565 0.171090 -0.063452 1.984000 -0.170248 1.344726 0.000013 12 H 8.556926 2.292136 8.198933 0.151875 0.945187 0.67883500E+01 0.63800238E+02 1.587286 1.527335 -0.767425 2.544623 0.999843 3.111638 8.453137 0.505722 1.288652 -0.709492 0.031333 -0.016354 0.017366 0.039380 -0.003138 0.011184 -0.003215 -0.001258 -0.033515 -0.016986 0.003713 0.013274 1.593030 1.896445 -0.236037 0.236417 1.403510 -0.098562 1.479135 0.000017 13 C 7.877637 2.192346 0.470648 0.642121 23.180656 0.23360187E+03 0.47855969E+04 7.562195 5.490283 -0.162870 2.012442 0.999222 22.205040 63.118162 0.617877 0.483887 -1.007097 -0.016100 0.065928 -0.044417 0.081108 0.018118 -0.010794 0.068778 0.027428 0.324731 -0.098823 -0.033210 0.132033 8.771687 9.577725 -0.681557 1.968242 11.292932 -2.159438 5.444403 -0.000007 14 C 3.801123 7.631208 1.329883 0.082537 35.409571 0.42567940E+03 0.99316241E+04 9.577657 6.991527 0.039737 2.025887 0.999464 26.757108 76.041100 0.609643 0.430619 -1.057811 -0.012649 0.082574 -0.020265 0.085961 -0.039022 0.001364 -0.022175 -0.018755 -0.020411 -0.041871 -0.007772 0.049643 11.459112 10.363021 5.565155 1.186370 18.262388 0.765037 5.751926 0.000007 15 C 9.443006 0.460352 1.570034 -0.170490 29.312565 0.45998693E+03 0.11011792E+05 8.365338 7.253866 0.000411 1.971056 0.999133 30.204305 88.772444 0.596443 0.428968 -1.052122 0.036652 -0.042084 0.016716 0.058257 0.004948 0.003307 -0.005396 -0.014536 -0.054404 -0.019728 0.001372 0.018356 8.821518 9.130710 1.383800 1.430452 11.225691 -0.382563 6.108154 -0.000007 16 C 3.075552 6.349042 1.188688 0.661670 22.224865 0.23689935E+03 0.48873963E+04 7.534344 5.627747 -0.365569 1.953390 0.998361 22.282757 64.298804 0.592183 0.501345 -0.994698 -0.041937 -0.083381 0.012454 0.094160 -0.018592 -0.021234 -0.044334 0.000466 0.341559 -0.086586 -0.039539 0.126125 8.702431 10.000924 2.178358 -0.184840 11.538219 0.983764 4.568148 -0.000011 17 C 5.036690 7.950369 1.786049 -0.190559 30.083193 0.47310541E+03 0.11401484E+05 8.475547 7.334906 0.046843 1.978215 0.999103 30.705717 90.436654 0.595992 0.426444 -1.054068 0.040953 0.040002 0.012218 0.058537 0.004665 0.005323 -0.013333 0.004551 -0.024595 -0.019355 0.008094 0.011261 8.899865 9.225932 0.122547 1.514671 11.258765 -0.764293 6.214897 -0.000002 18 C 0.092319 4.546120 3.200408 0.525601 22.273928 0.26627175E+03 0.56159845E+04 7.267608 5.815148 -0.055274 2.035979 0.999221 23.244629 66.254246 0.609786 0.476242 -1.014780 -0.128108 0.076104 0.034024 0.152843 0.110170 0.011397 0.024174 -0.113177 -0.282671 -0.097257 -0.076344 0.173602 7.999868 6.585211 -1.357170 -0.197545 5.590902 -0.568315 11.823492 -0.000011 19 C 8.311715 0.887369 1.001636 0.077746 33.619408 0.41424101E+03 0.95862476E+04 9.180020 6.856473 0.088416 2.042367 0.999642 26.479783 74.617843 0.621915 0.425579 -1.062358 -0.029293 -0.081250 -0.000141 0.086369 0.050034 0.011114 0.014286 0.000536 -0.083956 -0.036951 -0.030457 0.067408 10.812473 8.269154 -2.108785 1.741160 17.515302 -3.744808 6.652962 0.000006 20 C 5.739561 9.745888 5.563303 0.640925 23.209444 0.23392721E+03 0.47941397E+04 7.569107 5.494641 -0.167197 2.010844 0.999222 22.224799 63.195757 0.617514 0.483982 -1.007004 0.066308 0.013843 0.044160 0.080861 0.000951 -0.067049 -0.018837 -0.043287 0.326224 -0.098159 -0.034358 0.132518 8.780098 11.515839 0.241300 2.800974 9.375393 -0.843126 5.449063 -0.000005 21 C 2.551093 8.418554 4.704068 0.082570 35.432739 0.42600003E+03 0.99409100E+04 9.580877 6.993658 0.041882 2.026246 0.999452 26.769100 76.080446 0.609620 0.430557 -1.057856 0.080434 0.023041 0.021133 0.086297 -0.017132 0.019669 0.007957 0.070594 -0.020942 -0.040665 -0.007701 0.048366 11.463063 12.457124 6.568581 -0.177862 16.178286 -1.401156 5.753779 0.000009 22 C 7.757953 1.521692 4.463917 -0.169366 29.263037 0.45889213E+03 0.10978940E+05 8.357281 7.246933 0.000340 1.971623 0.999081 30.166446 88.631702 0.596523 0.429170 -1.052008 -0.053017 0.016124 -0.016511 0.057822 0.008548 0.006120 -0.000691 0.000141 -0.051245 -0.018728 0.001192 0.017536 8.813046 9.748404 1.681558 0.962518 10.588360 -1.123510 6.102374 -0.000007 23 C 1.708115 7.210339 4.845263 0.660314 22.234304 0.23700268E+03 0.48902243E+04 7.537480 5.629825 -0.369874 1.952192 0.998406 22.289469 64.329765 0.591920 0.501496 -0.994590 -0.057779 -0.073661 -0.013135 0.094536 -0.012099 0.029695 0.038057 0.028393 0.343702 -0.086680 -0.039650 0.126329 8.706194 9.557770 1.965360 -0.967741 11.990902 -0.258515 4.569911 -0.000011 24 C 2.305246 9.670768 4.247902 -0.191840 30.120181 0.47394109E+03 0.11425999E+05 8.478835 7.337554 0.048822 1.978320 0.999118 30.732336 90.515167 0.596385 0.426000 -1.054404 0.019939 0.053606 -0.012422 0.058528 0.002186 0.013923 0.001125 -0.011415 -0.023847 -0.019115 0.007146 0.011970 8.903456 10.788928 0.868935 1.344246 9.704086 -1.036414 6.217353 -0.000003 25 C 1.370635 3.740978 2.833543 0.523245 22.312029 0.26682015E+03 0.56302403E+04 7.274266 5.820093 -0.052914 2.036375 0.999201 23.268763 66.330957 0.609713 0.476072 -1.014908 0.123814 -0.083025 -0.034053 0.152914 0.113281 -0.016970 -0.021229 -0.100161 -0.284151 -0.097764 -0.076176 0.173940 8.007394 6.839592 -1.239313 0.427623 5.346838 0.424135 11.835751 -0.000012 26 C 4.375102 9.573701 5.032315 0.076585 33.647377 0.41463463E+03 0.95969861E+04 9.182249 6.857595 0.090370 2.042971 0.999601 26.491912 74.641867 0.622196 0.425314 -1.062596 -0.059628 -0.061039 -0.000261 0.085330 0.031192 -0.008106 -0.015330 -0.078232 -0.081803 -0.037333 -0.029459 0.066792 10.815641 17.440560 2.281392 4.131480 8.351738 0.047805 6.654625 0.000005 27 C 2.195697 10.083677 11.597254 0.642120 23.180643 0.23360174E+03 0.47855937E+04 7.562193 5.490282 -0.162870 2.012442 0.999222 22.205034 63.118147 0.617877 0.483888 -1.007097 0.016100 -0.065927 0.044417 0.081108 0.018118 -0.010794 0.068778 0.027428 0.324732 -0.098823 -0.033210 0.132034 8.771685 9.577726 -0.681558 1.968243 11.292926 -2.159437 5.444402 -0.000007 28 C 6.272211 4.644815 10.738019 0.082537 35.409544 0.42567919E+03 0.99316169E+04 9.577649 6.991523 0.039742 2.025888 0.999464 26.757093 76.041017 0.609644 0.430618 -1.057811 0.012649 -0.082574 0.020265 0.085961 -0.039022 0.001364 -0.022175 -0.018755 -0.020410 -0.041871 -0.007772 0.049643 11.459099 10.363012 5.565148 1.186369 18.262365 0.765036 5.751922 0.000008 29 C 4.886964 2.927803 10.497868 -0.170489 29.312570 0.45998702E+03 0.11011795E+05 8.365338 7.253867 0.000411 1.971056 0.999133 30.204309 88.772462 0.596443 0.428968 -1.052122 -0.036651 0.042084 -0.016716 0.058256 0.004948 0.003307 -0.005396 -0.014536 -0.054403 -0.019727 0.001371 0.018356 8.821519 9.130710 1.383799 1.430451 11.225693 -0.382564 6.108154 -0.000007 30 C 6.997782 5.926981 10.879214 0.661671 22.224850 0.23689921E+03 0.48873919E+04 7.534337 5.627743 -0.365565 1.953391 0.998361 22.282738 64.298706 0.592184 0.501344 -0.994699 0.041937 0.083381 -0.012454 0.094160 -0.018593 -0.021234 -0.044334 0.000466 0.341559 -0.086586 -0.039539 0.126125 8.702421 10.000916 2.178354 -0.184840 11.538203 0.983763 4.568144 -0.000011 31 C 5.036644 4.325654 10.281853 -0.190558 30.083204 0.47310562E+03 0.11401491E+05 8.475548 7.334907 0.046843 1.978215 0.999103 30.705726 90.436685 0.595992 0.426444 -1.054068 -0.040953 -0.040002 -0.012218 0.058537 0.004665 0.005323 -0.013333 0.004551 -0.024594 -0.019354 0.008093 0.011261 8.899866 9.225932 0.122548 1.514670 11.258769 -0.764293 6.214898 -0.000003 32 C 9.981015 7.729903 8.867494 0.525603 22.273920 0.26627165E+03 0.56159817E+04 7.267606 5.815146 -0.055273 2.035980 0.999221 23.244622 66.254216 0.609786 0.476242 -1.014780 0.128108 -0.076104 -0.034024 0.152843 0.110170 0.011397 0.024174 -0.113177 -0.282671 -0.097257 -0.076344 0.173602 7.999865 6.585209 -1.357170 -0.197544 5.590900 -0.568315 11.823487 -0.000013 33 C 1.761619 11.388654 11.066266 0.077746 33.619388 0.41424080E+03 0.95862410E+04 9.180015 6.856471 0.088418 2.042368 0.999642 26.479769 74.617781 0.621915 0.425579 -1.062359 0.029293 0.081250 0.000142 0.086369 0.050034 0.011114 0.014287 0.000536 -0.083954 -0.036951 -0.030457 0.067408 10.812466 8.269152 -2.108788 1.741161 17.515286 -3.744806 6.652959 0.000006 34 C 4.333773 2.530135 6.504599 0.640925 23.209447 0.23392725E+03 0.47941407E+04 7.569107 5.494641 -0.167196 2.010845 0.999222 22.224799 63.195752 0.617514 0.483982 -1.007004 -0.066308 -0.013843 -0.044160 0.080861 0.000951 -0.067049 -0.018837 -0.043287 0.326225 -0.098160 -0.034358 0.132517 8.780098 11.515838 0.241301 2.800973 9.375393 -0.843126 5.449063 -0.000006 35 C 7.522241 3.857469 7.363834 0.082571 35.432724 0.42599977E+03 0.99409027E+04 9.580874 6.993656 0.041882 2.026247 0.999452 26.769091 76.080413 0.609620 0.430557 -1.057856 -0.080434 -0.023040 -0.021133 0.086297 -0.017131 0.019669 0.007957 0.070593 -0.020940 -0.040665 -0.007701 0.048366 11.463060 12.457120 6.568579 -0.177862 16.178284 -1.401156 5.753777 0.000009 36 C 2.315381 10.754331 7.603985 -0.169367 29.263049 0.45889239E+03 0.10978948E+05 8.357286 7.246937 0.000338 1.971622 0.999081 30.166455 88.631756 0.596523 0.429170 -1.052007 0.053017 -0.016124 0.016511 0.057822 0.008548 0.006120 -0.000691 0.000141 -0.051244 -0.018728 0.001192 0.017536 8.813051 9.748410 1.681559 0.962518 10.588366 -1.123511 6.102377 -0.000008 37 C 8.365219 5.065684 7.222639 0.660313 22.234297 0.23700258E+03 0.48902221E+04 7.537480 5.629825 -0.369876 1.952191 0.998406 22.289471 64.329788 0.591919 0.501497 -0.994590 0.057779 0.073661 0.013135 0.094536 -0.012099 0.029695 0.038057 0.028393 0.343704 -0.086679 -0.039650 0.126330 8.706196 9.557770 1.965360 -0.967741 11.990905 -0.258515 4.569911 -0.000011 38 C 7.768088 2.605255 7.820000 -0.191840 30.120182 0.47394108E+03 0.11425998E+05 8.478835 7.337554 0.048821 1.978320 0.999118 30.732336 90.515168 0.596385 0.426000 -1.054404 -0.019939 -0.053606 0.012422 0.058528 0.002186 0.013924 0.001125 -0.011415 -0.023846 -0.019116 0.007145 0.011970 8.903456 10.788928 0.868935 1.344245 9.704088 -1.036415 6.217353 -0.000004 39 C 8.702699 8.535045 9.234359 0.523244 22.312045 0.26682037E+03 0.56302464E+04 7.274270 5.820095 -0.052914 2.036375 0.999201 23.268777 66.331011 0.609713 0.476072 -1.014908 -0.123814 0.083025 0.034053 0.152914 0.113282 -0.016970 -0.021229 -0.100161 -0.284152 -0.097764 -0.076176 0.173940 8.007398 6.839596 -1.239313 0.427624 5.346840 0.424136 11.835759 -0.000012 40 C 5.698232 2.702322 7.035587 0.076585 33.647358 0.41463438E+03 0.95969790E+04 9.182245 6.857593 0.090371 2.042972 0.999601 26.491904 74.641836 0.622196 0.425314 -1.062596 0.059628 0.061039 0.000261 0.085330 0.031192 -0.008106 -0.015330 -0.078232 -0.081803 -0.037333 -0.029459 0.066792 10.815636 17.440551 2.281391 4.131477 8.351736 0.047805 6.654622 0.000007 41 O -1.138779 3.115584 0.473062 -0.711277 50.012126 0.78990948E+03 0.20968548E+05 10.838454 8.850047 -0.073404 1.967705 0.997064 31.522040 87.920371 0.620540 0.371831 -1.125681 -0.056843 -0.083030 0.059409 0.116853 0.034218 -0.009520 0.050752 0.011109 0.216285 -0.084251 -0.007298 0.091549 11.936716 12.874166 6.175325 0.820526 15.782433 0.134968 7.153548 0.000008 42 O 6.697680 2.287536 0.053099 -0.660277 44.882847 0.61616689E+03 0.15339118E+05 10.078272 7.716258 0.155266 2.070103 0.996727 29.411798 78.895003 0.678981 0.362365 -1.135362 0.069797 -0.088293 -0.076040 0.135828 0.001285 0.021645 0.038064 0.098048 0.175317 -0.088296 0.011952 0.076344 11.751631 17.385718 -4.551141 4.907070 9.552783 -2.423929 8.316390 0.000029 43 O -0.528453 5.078619 2.254284 -0.596843 37.608082 0.58619066E+03 0.14423297E+05 8.932364 7.557369 0.279725 2.116874 0.998032 28.800823 77.001696 0.681313 0.365371 -1.132137 -0.027332 0.014213 0.095515 0.100360 0.072443 0.056373 -0.034597 -0.119259 -0.018962 -0.126658 0.029027 0.097632 9.750812 7.936157 -1.354136 3.171903 7.493132 -2.386068 13.823147 0.000025 44 O 3.792419 5.316567 1.180241 -0.712012 41.826422 0.69905671E+03 0.18021901E+05 9.660026 8.308503 0.087488 2.030916 0.996044 30.917628 85.343453 0.641584 0.370309 -1.125375 -0.109154 0.050904 0.069358 0.138984 -0.035650 -0.026085 -0.020978 -0.047226 0.244445 -0.089837 0.001613 0.088224 10.452644 9.863879 -3.249682 -2.192374 13.652119 1.841248 7.841933 0.000023 45 O 3.163086 8.745615 0.864062 -0.092398 21.251796 0.30579602E+03 0.64018719E+04 6.110959 5.416156 0.196582 2.190542 0.999259 21.991247 54.438657 0.813297 0.359734 -1.135235 0.147769 -0.006668 0.060114 0.159668 0.019059 0.002561 -0.034617 -0.158535 -0.189885 -0.071596 -0.047938 0.119534 6.508535 5.340375 0.770672 0.334819 10.017056 -0.843233 4.168174 0.000009 46 O 1.832411 6.363617 1.047494 -0.626143 39.527982 0.60489729E+03 0.14993061E+05 9.287306 7.685135 0.282433 2.128642 0.995347 28.784539 77.108541 0.674908 0.366145 -1.132131 0.035016 0.044113 0.070099 0.089922 -0.032992 -0.020434 -0.026025 0.121714 0.136499 -0.098389 0.035807 0.062582 10.317566 16.402267 3.468973 0.232637 8.250568 0.308577 6.299863 0.000019 47 O 9.627366 4.573605 4.399957 -0.619733 42.101580 0.66417947E+03 0.16897699E+05 9.744393 8.142528 0.052035 2.034018 0.996969 29.789714 81.571590 0.643131 0.374338 -1.122823 -0.070239 0.024323 -0.081347 0.110192 0.082623 -0.014886 -0.003451 -0.082739 0.099585 -0.109826 0.031425 0.078400 10.846877 7.264885 0.341254 -2.337108 7.614115 0.227384 17.661630 0.000015 48 O 10.466817 2.012766 5.560889 -0.710330 49.988013 0.78937126E+03 0.20951124E+05 10.836226 8.847899 -0.074735 1.967663 0.997052 31.509386 87.884429 0.620512 0.371903 -1.125602 -0.050526 -0.087107 -0.059684 0.117059 0.017009 -0.049696 -0.012887 -0.061229 0.215494 -0.084466 -0.006565 0.091031 11.934355 10.425735 5.003274 0.232653 18.225465 -0.797587 7.151865 0.000008 49 O 6.335091 8.722805 5.980852 -0.659859 44.875052 0.61601318E+03 0.15334306E+05 10.076627 7.714860 0.202970 2.085535 0.996785 29.410739 78.889149 0.679101 0.362324 -1.135396 -0.110216 0.025238 0.076148 0.136320 -0.037239 -0.025220 -0.035698 -0.062870 0.174220 -0.087921 0.012066 0.075854 11.749729 14.557825 -5.903985 4.304635 12.376667 -3.378157 8.314696 0.000029 50 O 2.119042 3.411122 3.779667 -0.595725 37.561155 0.58525971E+03 0.14394504E+05 8.924696 7.551149 0.281833 2.117781 0.998024 28.781921 76.932521 0.681631 0.365350 -1.132166 0.024141 -0.017775 -0.095491 0.100086 0.091974 0.055208 -0.036443 -0.038269 -0.018071 -0.126850 0.029359 0.097491 9.742163 8.623649 -1.020473 3.518933 6.792808 -1.828274 13.810033 0.000025 51 O 0.467278 7.410910 4.853710 -0.711365 41.816406 0.69881745E+03 0.18014507E+05 9.659426 8.307919 0.083595 2.029966 0.996084 30.908677 85.320722 0.641498 0.370384 -1.125298 0.093827 -0.076569 -0.069601 0.139680 -0.003982 0.007307 0.032588 0.085374 0.243047 -0.089730 0.001999 0.087731 10.452076 15.476368 -0.560977 -2.607686 8.038191 1.181868 7.841667 0.000024 52 O 3.831777 8.324474 5.169889 -0.091625 21.230382 0.30541510E+03 0.63916279E+04 6.105557 5.411702 0.198590 2.191377 0.999299 21.984001 54.403351 0.813910 0.359591 -1.135397 -0.069631 0.131936 -0.059690 0.160682 0.073115 0.032397 0.012356 0.068390 -0.190828 -0.071968 -0.046886 0.118854 6.502612 8.536376 2.302475 0.904228 6.806535 0.062331 4.164925 0.000006 53 O 2.258228 6.095446 4.986457 -0.625486 39.500260 0.60436373E+03 0.14976137E+05 9.281676 7.680586 0.287236 2.130084 0.995400 28.777052 77.072326 0.675279 0.366034 -1.132247 0.024579 0.051577 -0.069571 0.090025 -0.068597 0.014439 0.029918 -0.026461 0.135189 -0.098784 0.035665 0.063120 10.311146 7.064313 -1.001356 -0.177620 17.572824 -0.343334 6.296300 0.000020 54 O 1.533446 3.464633 1.633994 -0.618747 42.062736 0.66338828E+03 0.16872385E+05 9.738224 8.137554 0.052301 2.034240 0.996954 29.774213 81.514152 0.643348 0.374327 -1.122842 0.051769 -0.052971 0.082424 0.110814 0.084368 -0.003756 0.014799 -0.076292 0.100505 -0.110215 0.031925 0.078290 10.839738 7.278425 0.349803 -1.214137 7.591832 2.008652 17.648958 0.000014 55 O 11.212113 9.160439 11.594840 -0.711278 50.012115 0.78990934E+03 0.20968544E+05 10.838453 8.850046 -0.073405 1.967705 0.997064 31.522036 87.920359 0.620540 0.371831 -1.125681 0.056843 0.083030 -0.059409 0.116852 0.034218 -0.009520 0.050752 0.011109 0.216285 -0.084251 -0.007298 0.091549 11.936713 12.874166 6.175322 0.820526 15.782425 0.134968 7.153548 0.000008 56 O 3.375654 9.988487 12.014803 -0.660278 44.882889 0.61616756E+03 0.15339139E+05 10.078280 7.716263 0.155262 2.070101 0.996727 29.411809 78.895052 0.678981 0.362365 -1.135362 -0.069797 0.088293 0.076041 0.135829 0.001285 0.021646 0.038065 0.098048 0.175318 -0.088297 0.011952 0.076345 11.751640 17.385736 -4.551144 4.907076 9.552788 -2.423930 8.316397 0.000029 57 O 10.601787 7.197404 9.813618 -0.596843 37.608072 0.58619049E+03 0.14423291E+05 8.932361 7.557367 0.279728 2.116875 0.998032 28.800824 77.001687 0.681314 0.365370 -1.132137 0.027332 -0.014212 -0.095515 0.100360 0.072443 0.056373 -0.034597 -0.119257 -0.018962 -0.126658 0.029027 0.097631 9.750809 7.936155 -1.354136 3.171902 7.493129 -2.386067 13.823142 0.000025 58 O 6.280915 6.959456 10.887661 -0.712013 41.826433 0.69905708E+03 0.18021913E+05 9.660027 8.308505 0.087488 2.030916 0.996044 30.917638 85.343481 0.641584 0.370309 -1.125375 0.109155 -0.050904 -0.069358 0.138984 -0.035650 -0.026084 -0.020978 -0.047227 0.244446 -0.089838 0.001613 0.088224 10.452644 9.863879 -3.249679 -2.192374 13.652118 1.841248 7.841935 0.000024 59 O 6.910248 3.530408 11.203840 -0.092396 21.251709 0.30579451E+03 0.64018316E+04 6.110939 5.416140 0.196591 2.190546 0.999259 21.991204 54.438489 0.813299 0.359734 -1.135235 -0.147768 0.006668 -0.060113 0.159667 0.019060 0.002561 -0.034617 -0.158534 -0.189885 -0.071596 -0.047938 0.119534 6.508512 5.340359 0.770668 0.334818 10.017016 -0.843230 4.168162 0.000006 60 O 8.240923 5.912406 11.020408 -0.626142 39.527845 0.60489480E+03 0.14992982E+05 9.287281 7.685116 0.282440 2.128645 0.995347 28.784496 77.108357 0.674910 0.366144 -1.132132 -0.035016 -0.044114 -0.070098 0.089922 -0.032992 -0.020434 -0.026025 0.121714 0.136502 -0.098390 0.035807 0.062582 10.317536 16.402219 3.468957 0.232637 8.250542 0.308576 6.299848 0.000021 61 O 0.445968 7.702418 7.667945 -0.619732 42.101568 0.66417927E+03 0.16897693E+05 9.744391 8.142526 0.052033 2.034018 0.996969 29.789710 81.571576 0.643131 0.374338 -1.122823 0.070239 -0.024323 0.081346 0.110192 0.082623 -0.014886 -0.003451 -0.082739 0.099586 -0.109826 0.031426 0.078400 10.846874 7.264884 0.341254 -2.337107 7.614113 0.227384 17.661625 0.000016 62 O -0.393483 10.263257 6.507013 -0.710329 49.987964 0.78937027E+03 0.20951090E+05 10.836218 8.847892 -0.074733 1.967664 0.997052 31.509369 87.884359 0.620512 0.371903 -1.125603 0.050526 0.087107 0.059684 0.117058 0.017009 -0.049696 -0.012887 -0.061229 0.215496 -0.084466 -0.006566 0.091031 11.934346 10.425728 5.003271 0.232652 18.225451 -0.797586 7.151860 0.000008 63 O 3.738243 3.553218 6.087050 -0.659858 44.875041 0.61601307E+03 0.15334303E+05 10.076625 7.714860 0.202970 2.085535 0.996785 29.410736 78.889140 0.679101 0.362324 -1.135396 0.110216 -0.025238 -0.076149 0.136320 -0.037239 -0.025220 -0.035698 -0.062872 0.174218 -0.087921 0.012067 0.075854 11.749727 14.557822 -5.903983 4.304633 12.376664 -3.378156 8.314694 0.000029 64 O 7.954292 8.864901 8.288235 -0.595725 37.561179 0.58526015E+03 0.14394517E+05 8.924701 7.551153 0.281831 2.117781 0.998024 28.781928 76.932555 0.681631 0.365350 -1.132166 -0.024141 0.017774 0.095491 0.100087 0.091975 0.055208 -0.036443 -0.038268 -0.018070 -0.126850 0.029359 0.097491 9.742169 8.623653 -1.020474 3.518935 6.792811 -1.828274 13.810042 0.000025 65 O 9.606056 4.865113 7.214192 -0.711366 41.816456 0.69881852E+03 0.18014542E+05 9.659435 8.307926 0.083593 2.029965 0.996084 30.908695 85.320798 0.641498 0.370384 -1.125298 -0.093827 0.076569 0.069601 0.139681 -0.003982 0.007307 0.032588 0.085374 0.243048 -0.089730 0.001999 0.087731 10.452085 15.476382 -0.560979 -2.607688 8.038200 1.181870 7.841674 0.000024 66 O 6.241557 3.951549 6.898013 -0.091625 21.230390 0.30541523E+03 0.63916316E+04 6.105559 5.411703 0.198587 2.191376 0.999299 21.984005 54.403366 0.813910 0.359591 -1.135397 0.069631 -0.131936 0.059690 0.160681 0.073115 0.032397 0.012356 0.068390 -0.190828 -0.071968 -0.046886 0.118854 6.502614 8.536379 2.302477 0.904228 6.806538 0.062331 4.164925 0.000005 67 O 7.815106 6.180577 7.081445 -0.625486 39.500345 0.60436529E+03 0.14976186E+05 9.281690 7.680597 0.287234 2.130082 0.995400 28.777081 77.072444 0.675278 0.366034 -1.132247 -0.024578 -0.051577 0.069571 0.090024 -0.068597 0.014439 0.029918 -0.026462 0.135190 -0.098784 0.035664 0.063120 10.311163 7.064324 -1.001356 -0.177620 17.572857 -0.343335 6.296308 0.000020 68 O 8.539888 8.811390 10.433908 -0.618746 42.062758 0.66338864E+03 0.16872397E+05 9.738227 8.137556 0.052300 2.034239 0.996954 29.774221 81.514179 0.643348 0.374327 -1.122842 -0.051769 0.052971 -0.082424 0.110814 0.084368 -0.003756 0.014799 -0.076291 0.100508 -0.110215 0.031925 0.078290 10.839742 7.278427 0.349802 -1.214137 7.591833 2.008653 17.648966 0.000015 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000604 The total net atomic charge of the unit cell is -0.000002 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= 8124 The rms potential error without charges in kcal/mol is= 11.98834 The rms potential error with partial charges in kcal/mol is= 2.08636 The RRMSE value at monopole order= 0.17403 The rms potential error with partial charges and cloud penetration in kcal/mol is= 2.08899 The RRMSE value at monopole order with cloud penetration is= 0.17425 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.82520 The RRMSE value at dipole order= 0.06883 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.81967 The RRMSE value at dipole order with cloud penetration= 0.06837 ****************************************************** 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.