50 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 8.513900 0.000000 0.000000 }, { 1.641874 10.083706 0.000000 }, { 3.501681 4.310814 9.578440 }] Er 10.415490 4.254164 8.023763 2.021391 Er 3.241965 10.140356 1.554677 2.021388 H 10.011080 5.722298 2.103425 0.126723 H 4.480427 10.802424 7.778651 0.121538 H 6.340923 4.151883 5.900319 0.105829 H 5.611671 11.142425 4.929065 0.121202 H 8.813214 6.361217 3.984631 0.117906 H 6.240905 6.858838 7.003755 0.116855 H 3.646375 8.672222 7.475015 0.126723 H 9.177028 3.592096 1.799789 0.121538 H 7.316532 10.242637 3.678121 0.105829 H 8.045784 3.252095 4.649375 0.121203 H 4.844241 8.033303 5.593809 0.117906 H 7.416550 7.535682 2.574685 0.116855 C 1.851795 7.710550 0.408999 0.661727 C 1.320416 6.327461 0.185822 -0.022774 C 1.223930 5.449118 1.256691 -0.089175 C 4.416705 10.221365 8.501823 -0.114750 C 3.871037 3.320642 6.334222 0.599153 C 4.975793 2.704563 5.534423 -0.006235 C 6.208915 3.349295 5.450132 -0.107774 C 6.428324 11.583004 4.870637 -0.109801 C 8.590302 5.672551 6.500887 0.606360 C 7.678752 6.482537 5.625418 -0.006081 C 8.009932 6.697790 4.311256 -0.094531 C 6.479419 6.991214 6.114876 -0.097089 C 11.805660 6.683970 9.169441 0.661727 C 12.337039 8.067059 9.392618 -0.022773 C 3.919625 8.945402 8.321749 -0.089164 C 9.240750 4.173155 1.076617 -0.114740 C 9.786418 11.073878 3.244218 0.599153 C 8.681662 11.689957 4.044017 -0.006233 C 7.448540 11.045225 4.128308 -0.107778 C 7.229131 2.811516 4.707803 -0.109804 C 5.067153 8.721969 3.077553 0.606359 C 5.978703 7.911983 3.953022 -0.006083 C 5.647523 7.696730 5.267184 -0.094527 C 7.178036 7.403306 3.463564 -0.097083 O 4.953509 12.968607 9.262351 -0.769604 O 2.701001 7.882979 1.307457 -0.602791 O 4.385286 12.836035 6.355295 -0.635314 O 4.076674 4.383588 6.993219 -0.625169 O 9.637209 5.184480 6.005682 -0.615168 O 8.295893 5.455964 7.720223 -0.702440 O 8.703946 1.425913 0.316089 -0.769604 O 10.956454 6.511541 8.270983 -0.602791 O 9.272169 1.558485 3.223145 -0.635313 O 9.580781 10.010932 2.585221 -0.625169 O 4.020246 9.210040 3.572758 -0.615167 O 5.361562 8.938556 1.858217 -0.702440 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 Er 10.415490 4.254164 8.023763 2.021391 90.042286 0.19710511E+04 0.60238155E+05 13.455794 12.078030 2.235304 2.480051 0.999926 68.628461 154.215073 0.722116 0.277540 -1.322110 -0.002056 -0.024115 0.043819 0.050059 0.142908 -0.021657 -0.012302 0.027182 0.179053 -0.173524 0.050480 0.123044 14.978045 15.800357 -4.480835 2.964673 15.297233 -1.651792 13.836544 -0.000029 2 Er 3.241965 10.140356 1.554677 2.021388 90.042734 0.19710631E+04 0.60238620E+05 13.455846 12.078074 2.235307 2.480052 0.999926 68.628541 154.215416 0.722114 0.277540 -1.322109 0.002057 0.024115 -0.043821 0.050061 0.142909 -0.021657 -0.012302 0.027180 0.179052 -0.173525 0.050480 0.123046 14.978105 15.800421 -4.480857 2.964688 15.297296 -1.651801 13.836600 -0.000027 3 H 10.011080 5.722298 2.103425 0.126723 1.001466 0.70413254E+01 0.66565681E+02 1.623558 1.529722 -0.801749 2.510699 0.999638 3.212052 8.657532 0.519886 1.246241 -0.717820 0.014733 0.009743 0.037887 0.041802 0.003536 0.007592 -0.000851 -0.014744 0.034244 -0.015990 0.002411 0.013579 1.660539 1.376240 0.109515 0.127476 1.523145 0.263912 2.082233 0.000022 4 H 4.480427 10.802424 7.778651 0.121538 1.005667 0.70411663E+01 0.67529173E+02 1.703376 1.583638 -1.132397 2.344932 0.996401 3.596710 10.234548 0.478146 1.335667 -0.695405 0.004376 0.018838 -0.033329 0.038533 0.011874 0.006142 -0.000407 -0.004289 0.035382 -0.018787 0.004587 0.014200 1.761530 1.322238 0.133629 -0.107770 1.950898 -0.491520 2.011455 0.000012 5 H 6.340923 4.151883 5.900319 0.105829 1.068690 0.77484043E+01 0.76689031E+02 1.815233 1.691505 -1.442091 2.188396 0.992558 3.970453 11.764180 0.446910 1.384731 -0.683973 0.002903 0.030926 0.017951 0.035876 0.002573 -0.001205 0.011570 0.002928 -0.009194 -0.013583 0.003220 0.010362 1.872403 1.620444 0.208649 -0.001496 2.381259 0.449884 1.615505 0.000005 6 H 5.611671 11.142425 4.929065 0.121202 0.979441 0.70250750E+01 0.67617462E+02 1.702684 1.605654 -1.199502 2.319008 0.995213 3.638531 10.514302 0.462396 1.376208 -0.687357 -0.035142 -0.017310 0.003722 0.039351 0.007451 -0.006418 0.003611 0.006924 -0.029822 -0.014223 0.000470 0.013754 1.743667 2.108509 0.366084 -0.096614 1.700527 0.060704 1.421965 0.000003 7 H 8.813214 6.361217 3.984631 0.117906 0.972608 0.68629911E+01 0.64850069E+02 1.618236 1.528708 -0.957242 2.427401 0.998427 3.382324 9.293414 0.507624 1.276929 -0.709231 0.034742 -0.011237 -0.011097 0.038163 -0.006300 -0.007365 -0.001695 0.013382 -0.002770 -0.010980 -0.001707 0.012687 1.654088 1.918360 -0.299964 -0.266543 1.462324 0.076270 1.581579 0.000022 8 H 6.240905 6.858838 7.003755 0.116855 1.094993 0.80502080E+01 0.79599107E+02 1.792843 1.689259 -1.034361 2.394037 0.996952 3.574608 10.228617 0.466002 1.329281 -0.698304 -0.010445 -0.007875 0.035151 0.037506 -0.003873 -0.004540 -0.003970 0.015444 0.025233 -0.013955 0.002734 0.011221 1.829595 1.608940 -0.044375 -0.270142 1.538628 -0.135120 2.341217 0.000021 9 H 3.646375 8.672222 7.475015 0.126723 1.001471 0.70413670E+01 0.66566170E+02 1.623563 1.529726 -0.801749 2.510698 0.999638 3.212059 8.657556 0.519885 1.246240 -0.717820 -0.014733 -0.009743 -0.037887 0.041802 0.003536 0.007592 -0.000851 -0.014744 0.034244 -0.015990 0.002411 0.013579 1.660545 1.376243 0.109515 0.127477 1.523149 0.263915 2.082241 0.000022 10 H 9.177028 3.592096 1.799789 0.121538 1.005671 0.70411936E+01 0.67529486E+02 1.703378 1.583639 -1.132401 2.344929 0.996401 3.596714 10.234556 0.478147 1.335665 -0.695406 -0.004376 -0.018838 0.033329 0.038534 0.011875 0.006142 -0.000407 -0.004289 0.035382 -0.018787 0.004587 0.014200 1.761533 1.322239 0.133630 -0.107771 1.950901 -0.491522 2.011459 0.000012 11 H 7.316532 10.242637 3.678121 0.105829 1.068685 0.77483637E+01 0.76688541E+02 1.815230 1.691502 -1.442085 2.188400 0.992558 3.970445 11.764156 0.446909 1.384734 -0.683973 -0.002903 -0.030926 -0.017951 0.035876 0.002573 -0.001205 0.011570 0.002928 -0.009193 -0.013582 0.003220 0.010362 1.872398 1.620441 0.208648 -0.001496 2.381252 0.449882 1.615502 0.000006 12 H 8.045784 3.252095 4.649375 0.121203 0.979437 0.70250397E+01 0.67617034E+02 1.702679 1.605650 -1.199495 2.319012 0.995213 3.638521 10.514265 0.462397 1.376208 -0.687357 0.035142 0.017309 -0.003722 0.039350 0.007451 -0.006418 0.003610 0.006924 -0.029821 -0.014223 0.000470 0.013753 1.743662 2.108501 0.366082 -0.096613 1.700522 0.060704 1.421961 0.000002 13 H 4.844241 8.033303 5.593809 0.117906 0.972610 0.68630065E+01 0.64850250E+02 1.618238 1.528709 -0.957240 2.427401 0.998427 3.382327 9.293424 0.507624 1.276929 -0.709231 -0.034742 0.011236 0.011097 0.038163 -0.006300 -0.007365 -0.001695 0.013382 -0.002770 -0.010980 -0.001707 0.012687 1.654090 1.918363 -0.299965 -0.266544 1.462325 0.076270 1.581581 0.000021 14 H 7.416550 7.535682 2.574685 0.116855 1.094992 0.80501988E+01 0.79598972E+02 1.792840 1.689257 -1.034356 2.394039 0.996952 3.574603 10.228591 0.466004 1.329279 -0.698305 0.010444 0.007875 -0.035151 0.037506 -0.003873 -0.004540 -0.003970 0.015443 0.025233 -0.013955 0.002734 0.011220 1.829592 1.608937 -0.044374 -0.270142 1.538625 -0.135120 2.341215 0.000021 15 C 1.851795 7.710550 0.408999 0.661727 23.118061 0.23355279E+03 0.47797592E+04 7.619498 5.516772 -0.167802 2.015145 0.999320 21.859718 61.911160 0.612447 0.488671 -1.005587 0.026818 0.062577 0.000445 0.068083 -0.041043 -0.097834 0.001184 0.105382 0.195812 -0.107801 -0.038367 0.146167 9.084637 6.560655 2.055910 2.495330 12.878581 -0.049939 7.814675 -0.000001 16 C 1.320416 6.327461 0.185822 -0.022774 36.689371 0.42891017E+03 0.99605633E+04 9.531642 6.847129 0.103437 2.044293 0.999295 26.801426 74.383569 0.643438 0.409904 -1.077958 -0.003003 -0.045889 -0.007704 0.046628 0.000544 0.004355 -0.002920 0.014311 -0.000615 -0.008418 -0.000877 0.009295 11.622943 6.252072 4.322145 0.847722 17.639343 0.661565 10.977414 -0.000007 17 C 1.223930 5.449118 1.256691 -0.089175 32.079119 0.40346532E+03 0.93149485E+04 8.815193 6.737498 0.181797 2.045082 0.999716 28.322537 80.827927 0.628795 0.421913 -1.060156 -0.005197 -0.015948 -0.016342 0.023418 -0.002298 0.009717 0.004282 0.030716 0.059158 -0.025969 0.001163 0.024806 10.117629 5.693901 3.257549 0.170987 14.682461 -0.344941 9.976525 0.000029 18 C 4.416705 10.221365 8.501823 -0.114750 34.171601 0.43586970E+03 0.10284119E+05 9.250440 7.046765 0.012089 1.979566 0.999568 29.399356 85.489011 0.607633 0.427222 -1.054298 0.006346 -0.030728 0.010205 0.032995 0.012160 0.003399 -0.017038 0.021600 0.066812 -0.032658 0.004563 0.028095 10.623297 5.825972 3.387119 0.737185 15.041611 0.849974 11.002308 0.000039 19 C 3.871037 3.320642 6.334222 0.599153 22.767509 0.25323905E+03 0.52582402E+04 7.415392 5.639546 -0.022889 2.048544 0.999573 22.363457 62.610817 0.626336 0.470965 -1.020761 -0.042351 0.027062 0.008687 0.051004 0.008690 0.077589 -0.079874 -0.072300 0.122861 -0.118443 -0.007998 0.126441 8.621377 10.438526 -0.884922 -3.169747 7.948738 2.829185 7.476868 0.000002 20 C 4.975793 2.704563 5.534423 -0.006235 35.598465 0.41547879E+03 0.95666379E+04 9.304577 6.717383 0.147759 2.062327 0.999279 26.422346 72.880523 0.653150 0.407270 -1.080325 0.024202 -0.014956 -0.027798 0.039776 0.003285 0.003491 -0.004300 0.000002 -0.013022 -0.008483 0.002966 0.005517 11.147443 13.765442 -0.744380 -4.571271 10.674933 3.973574 9.001956 0.000021 21 C 6.208915 3.349295 5.450132 -0.107774 34.262397 0.44714292E+03 0.10658927E+05 9.356959 7.198282 -0.197716 1.911202 0.999001 29.981944 88.748751 0.591284 0.434553 -1.045760 -0.008534 -0.017025 -0.021868 0.028998 -0.009937 0.008398 0.001756 -0.032306 0.018225 -0.024407 0.008434 0.015972 10.577208 13.555505 0.631913 -3.567579 10.296022 2.896165 7.880095 0.000049 22 C 6.428324 11.583004 4.870637 -0.109801 33.449115 0.43512780E+03 0.10281442E+05 9.150381 7.061705 -0.065280 1.956963 0.999338 29.494308 86.352626 0.603164 0.429768 -1.050768 0.020103 0.010459 0.003446 0.022921 0.004769 0.001827 -0.018198 0.023188 -0.039532 -0.028163 0.008882 0.019281 10.320997 11.407126 -0.426920 -3.181693 11.102893 4.025227 8.452974 0.000039 23 C 8.590302 5.672551 6.500887 0.606360 23.370591 0.25956102E+03 0.54356167E+04 7.640202 5.768190 -0.137931 2.011927 0.999194 22.612428 64.068877 0.608451 0.480696 -1.013167 0.030667 -0.006419 0.032764 0.045334 0.088092 -0.018644 0.070379 -0.045534 -0.085418 -0.118106 -0.001985 0.120091 9.010003 10.392613 -3.452364 2.396767 6.958031 -2.402203 9.679365 -0.000013 24 C 7.678752 6.482537 5.625418 -0.006081 34.643260 0.41570199E+03 0.95921615E+04 9.221960 6.782292 0.112070 2.058069 0.999158 26.422388 73.434732 0.639690 0.414956 -1.073146 -0.023347 0.022593 -0.021780 0.039114 0.010309 -0.004229 0.004780 0.010223 -0.001520 -0.014162 0.002293 0.011868 11.056326 12.109885 -4.711855 2.019199 9.132410 -3.683630 11.926682 -0.000003 25 C 8.009932 6.697790 4.311256 -0.094531 31.398967 0.41474639E+03 0.96555172E+04 8.722219 6.861762 0.124919 2.024250 0.999718 28.644327 82.474065 0.618007 0.425716 -1.056260 -0.015392 0.019870 0.010398 0.027200 0.009824 -0.008477 0.005403 0.007672 -0.093239 -0.033557 0.007179 0.026378 9.772374 9.322870 -3.152317 0.763778 8.117617 -3.243856 11.876636 0.000061 26 C 6.479419 6.991214 6.114876 -0.097089 31.671216 0.42310912E+03 0.99185848E+04 8.801846 6.949086 0.012652 1.987043 0.999371 29.053081 84.470888 0.610484 0.427991 -1.052823 -0.003185 -0.004607 -0.023156 0.023824 0.020377 -0.000107 -0.002768 -0.001277 0.025312 -0.024709 0.008020 0.016689 9.837846 10.937394 -3.948693 0.322676 8.404420 -2.265618 10.171725 0.000041 27 C 11.805660 6.683970 9.169441 0.661727 23.118084 0.23355309E+03 0.47797666E+04 7.619501 5.516775 -0.167802 2.015145 0.999320 21.859736 61.911220 0.612447 0.488671 -1.005587 -0.026818 -0.062577 -0.000444 0.068083 -0.041043 -0.097835 0.001184 0.105382 0.195811 -0.107801 -0.038366 0.146168 9.084640 6.560658 2.055909 2.495332 12.878583 -0.049940 7.814679 -0.000002 28 C 12.337039 8.067059 9.392618 -0.022773 36.689445 0.42891129E+03 0.99605943E+04 9.531651 6.847135 0.103440 2.044294 0.999295 26.801456 74.383633 0.643438 0.409903 -1.077958 0.003003 0.045889 0.007703 0.046628 0.000545 0.004355 -0.002920 0.014309 -0.000613 -0.008418 -0.000876 0.009294 11.622954 6.252077 4.322151 0.847722 17.639366 0.661566 10.977419 -0.000008 29 C 3.919625 8.945402 8.321749 -0.089164 32.078866 0.40346142E+03 0.93148337E+04 8.815135 6.737456 0.181813 2.045089 0.999716 28.322409 80.827385 0.628799 0.421911 -1.060158 0.005197 0.015948 0.016343 0.023418 -0.002298 0.009717 0.004283 0.030714 0.059158 -0.025968 0.001163 0.024806 10.117561 5.693866 3.257523 0.170991 14.682351 -0.344929 9.976467 0.000031 30 C 9.240750 4.173155 1.076617 -0.114740 34.171326 0.43586534E+03 0.10283988E+05 9.250379 7.046719 0.012102 1.979571 0.999568 29.399217 85.488407 0.607637 0.427221 -1.054299 -0.006347 0.030729 -0.010205 0.032996 0.012161 0.003398 -0.017038 0.021601 0.066811 -0.032658 0.004564 0.028094 10.623225 5.825935 3.387094 0.737178 15.041505 0.849955 11.002235 0.000038 31 C 9.786418 11.073878 3.244218 0.599153 22.767525 0.25323923E+03 0.52582445E+04 7.415392 5.639545 -0.022886 2.048545 0.999573 22.363465 62.610825 0.626337 0.470965 -1.020761 0.042352 -0.027061 -0.008687 0.051004 0.008690 0.077589 -0.079873 -0.072299 0.122860 -0.118443 -0.007997 0.126440 8.621378 10.438528 -0.884923 -3.169749 7.948738 2.829185 7.476869 0.000002 32 C 8.681662 11.689957 4.044017 -0.006233 35.598433 0.41547833E+03 0.95666242E+04 9.304568 6.717376 0.147761 2.062328 0.999279 26.422336 72.880469 0.653151 0.407270 -1.080325 -0.024203 0.014956 0.027798 0.039777 0.003285 0.003491 -0.004299 0.000002 -0.013024 -0.008482 0.002965 0.005517 11.147432 13.765430 -0.744379 -4.571267 10.674921 3.973568 9.001947 0.000024 33 C 7.448540 11.045225 4.128308 -0.107778 34.262551 0.44714543E+03 0.10659003E+05 9.356992 7.198306 -0.197722 1.911199 0.999001 29.982024 88.749089 0.591283 0.434553 -1.045760 0.008534 0.017024 0.021868 0.028997 -0.009937 0.008399 0.001756 -0.032307 0.018227 -0.024407 0.008435 0.015972 10.577246 13.555564 0.631914 -3.567598 10.296051 2.896171 7.880123 0.000046 34 C 7.229131 2.811516 4.707803 -0.109804 33.449174 0.43512879E+03 0.10281472E+05 9.150398 7.061719 -0.065282 1.956962 0.999338 29.494328 86.352740 0.603162 0.429768 -1.050768 -0.020103 -0.010459 -0.003446 0.022921 0.004768 0.001828 -0.018200 0.023188 -0.039529 -0.028164 0.008884 0.019280 10.321018 11.407143 -0.426925 -3.181700 11.102918 4.025239 8.452993 0.000035 35 C 5.067153 8.721969 3.077553 0.606359 23.370601 0.25956118E+03 0.54356204E+04 7.640201 5.768190 -0.137930 2.011927 0.999194 22.612433 64.068876 0.608452 0.480696 -1.013167 -0.030667 0.006419 -0.032764 0.045334 0.088093 -0.018645 0.070379 -0.045534 -0.085419 -0.118107 -0.001984 0.120091 9.010002 10.392611 -3.452363 2.396768 6.958031 -2.402203 9.679366 -0.000017 36 C 5.978703 7.911983 3.953022 -0.006083 34.643278 0.41570233E+03 0.95921698E+04 9.221960 6.782293 0.112074 2.058070 0.999158 26.422395 73.434722 0.639690 0.414956 -1.073147 0.023346 -0.022594 0.021779 0.039113 0.010310 -0.004229 0.004780 0.010224 -0.001519 -0.014162 0.002293 0.011869 11.056325 12.109881 -4.711854 2.019203 9.132411 -3.683633 11.926684 0.000003 37 C 5.647523 7.696730 5.267184 -0.094527 31.398861 0.41474457E+03 0.96554640E+04 8.722199 6.861746 0.124924 2.024252 0.999718 28.644267 82.473838 0.618008 0.425716 -1.056261 0.015391 -0.019871 -0.010398 0.027201 0.009824 -0.008476 0.005403 0.007674 -0.093239 -0.033557 0.007178 0.026379 9.772351 9.322852 -3.152312 0.763777 8.117599 -3.243847 11.876603 0.000060 38 C 7.178036 7.403306 3.463564 -0.097083 31.671035 0.42310617E+03 0.99184953E+04 8.801801 6.949053 0.012667 1.987049 0.999371 29.052978 84.470416 0.610487 0.427990 -1.052824 0.003185 0.004607 0.023156 0.023823 0.020376 -0.000107 -0.002769 -0.001279 0.025311 -0.024708 0.008020 0.016688 9.837795 10.937332 -3.948667 0.322672 8.404373 -2.265606 10.171679 0.000038 39 O 4.953509 12.968607 9.262351 -0.769604 54.314488 0.83231557E+03 0.22362151E+05 11.441644 9.025538 0.059965 1.996895 0.998672 32.489898 90.864296 0.621142 0.367020 -1.130505 0.075241 -0.078949 0.011601 0.109676 -0.063014 -0.080750 -0.021100 0.011915 0.122474 -0.117388 0.015254 0.102134 13.257101 7.759710 -2.345634 2.458629 17.791953 -6.328267 14.219641 0.000034 40 O 2.701001 7.882979 1.307457 -0.602791 35.792838 0.52604940E+03 0.12563730E+05 8.601411 7.068805 0.474957 2.195726 0.998354 27.843319 72.693157 0.719975 0.356202 -1.142454 -0.017327 -0.076635 0.014695 0.079931 -0.020113 -0.004475 0.012772 0.144565 0.139393 -0.099259 0.043117 0.056142 9.679522 10.170216 2.423184 4.881037 8.513242 2.298383 10.355110 0.000013 41 O 4.385286 12.836035 6.355295 -0.635314 33.979254 0.56083057E+03 0.13593207E+05 8.222746 7.278650 0.673341 2.246878 0.998469 28.497732 74.640624 0.713370 0.354243 -1.145488 0.045799 -0.039967 -0.089161 0.107910 0.033828 0.049276 -0.061379 0.014697 -0.012058 -0.098312 0.036626 0.061686 8.793363 12.040361 1.148895 -0.914616 7.534071 0.320303 6.805657 0.000049 42 O 4.076674 4.383588 6.993219 -0.625169 38.030145 0.62143694E+03 0.15477784E+05 8.991234 7.760941 0.369928 2.148555 0.996479 28.932751 77.212394 0.676599 0.363465 -1.136371 0.059853 0.000481 -0.052818 0.079827 -0.001742 0.035345 0.000851 -0.148402 0.093680 -0.099402 0.040784 0.058618 9.843169 7.830035 -0.003865 -1.457198 12.203461 3.984704 9.496011 0.000069 43 O 9.637209 5.184480 6.005682 -0.615168 34.637372 0.53600101E+03 0.12854951E+05 8.390591 7.122428 0.546937 2.214291 0.998090 28.092985 73.375599 0.719581 0.354913 -1.144075 -0.013554 0.051336 -0.069614 0.087552 0.012175 -0.032393 0.064941 0.019217 -0.167271 -0.101861 0.043379 0.058482 9.377620 13.179001 -3.683551 0.702539 7.537265 -0.168076 7.416593 0.000062 44 O 8.295893 5.455964 7.720223 -0.702440 36.578232 0.61929343E+03 0.15446016E+05 8.682412 7.679931 0.444029 2.137897 0.998955 30.578187 82.266983 0.687601 0.357149 -1.138781 -0.061551 0.094749 -0.041271 0.120288 0.067424 -0.009856 0.026995 -0.027067 0.125539 -0.094237 0.032700 0.061537 9.238455 8.531107 -0.562970 0.559381 6.376019 -1.656370 12.808238 0.000094 45 O 8.703946 1.425913 0.316089 -0.769604 54.314563 0.83231681E+03 0.22362194E+05 11.441655 9.025546 0.059960 1.996893 0.998672 32.489922 90.864392 0.621142 0.367020 -1.130505 -0.075241 0.078950 -0.011601 0.109676 -0.063015 -0.080750 -0.021100 0.011914 0.122473 -0.117389 0.015255 0.102133 13.257115 7.759718 -2.345639 2.458634 17.791968 -6.328277 14.219658 0.000034 46 O 10.956454 6.511541 8.270983 -0.602791 35.792817 0.52604899E+03 0.12563718E+05 8.601410 7.068804 0.474959 2.195727 0.998354 27.843305 72.693121 0.719975 0.356202 -1.142454 0.017326 0.076635 -0.014694 0.079931 -0.020114 -0.004475 0.012772 0.144566 0.139392 -0.099259 0.043117 0.056143 9.679520 10.170215 2.423180 4.881037 8.513236 2.298380 10.355109 0.000014 47 O 9.272169 1.558485 3.223145 -0.635313 33.979276 0.56083100E+03 0.13593221E+05 8.222752 7.278655 0.673338 2.246877 0.998469 28.497737 74.640656 0.713369 0.354243 -1.145488 -0.045800 0.039967 0.089161 0.107910 0.033827 0.049276 -0.061379 0.014696 -0.012056 -0.098311 0.036625 0.061686 8.793369 12.040369 1.148895 -0.914618 7.534076 0.320304 6.805663 0.000051 48 O 9.580781 10.010932 2.585221 -0.625169 38.030101 0.62143599E+03 0.15477755E+05 8.991228 7.760936 0.369930 2.148556 0.996479 28.932730 77.212323 0.676599 0.363465 -1.136371 -0.059854 -0.000481 0.052817 0.079827 -0.001742 0.035346 0.000851 -0.148400 0.093679 -0.099402 0.040785 0.058617 9.843162 7.830030 -0.003865 -1.457197 12.203452 3.984701 9.496004 0.000067 49 O 4.020246 9.210040 3.572758 -0.615167 34.637343 0.53600048E+03 0.12854935E+05 8.390586 7.122424 0.546938 2.214292 0.998090 28.092974 73.375557 0.719581 0.354913 -1.144075 0.013554 -0.051337 0.069615 0.087552 0.012175 -0.032392 0.064941 0.019216 -0.167270 -0.101861 0.043379 0.058483 9.377614 13.178991 -3.683547 0.702540 7.537261 -0.168076 7.416590 0.000060 50 O 5.361562 8.938556 1.858217 -0.702440 36.578213 0.61929301E+03 0.15446002E+05 8.682405 7.679925 0.444031 2.137897 0.998955 30.578197 82.266985 0.687602 0.357149 -1.138781 0.061551 -0.094750 0.041272 0.120289 0.067423 -0.009854 0.026995 -0.027071 0.125537 -0.094236 0.032698 0.061538 9.238447 8.531100 -0.562969 0.559380 6.376014 -1.656368 12.808227 0.000094 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.001259 The total net atomic charge of the unit cell is 0.000000 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= 25055 The rms potential error without charges in kcal/mol is= 7.99550 The rms potential error with partial charges in kcal/mol is= 2.10365 The RRMSE value at monopole order= 0.26310 The rms potential error with partial charges and cloud penetration in kcal/mol is= 2.09546 The RRMSE value at monopole order with cloud penetration is= 0.26208 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.65013 The RRMSE value at dipole order= 0.08131 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.62978 The RRMSE value at dipole order with cloud penetration= 0.07877 ****************************************************** 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.