64 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 9.676200 0.000000 0.000000 }, { -4.515288 10.024969 0.000000 }, { -0.157500 -3.319526 11.005179 }] Er -4.134953 6.513635 9.129126 2.111382 Er 7.268616 2.436864 8.289321 2.067650 Er 9.138365 0.191808 1.876053 2.111384 Er -2.265204 4.268579 2.715858 2.067653 H 4.038611 1.318715 1.710205 0.137039 H 1.697074 6.888209 1.023482 0.130200 H 2.577522 1.797085 3.793485 0.129858 H 0.964801 5.386728 9.294974 0.137039 H 3.306338 -0.182766 9.981697 0.130201 H 2.425890 4.908358 7.211694 0.129858 C 2.200249 -0.355654 1.112624 0.616157 C -0.971387 9.811112 0.502937 -0.033170 C 4.361750 0.783335 1.022381 -0.093548 C -0.650754 5.700523 10.464825 -0.033061 C 3.784142 4.270179 10.906132 0.698892 C 3.113238 2.913555 10.950153 -0.046679 C 2.045315 6.134159 0.605285 -0.110706 C -1.428024 4.563738 9.823223 0.651807 C 5.052504 2.522422 4.389966 0.656525 C 3.702539 3.824360 6.066055 -0.053210 C 2.548411 2.432363 4.472505 -0.126790 C 3.737120 2.912951 4.999653 -0.016703 C 4.931074 4.287560 6.753878 0.719406 C 5.000971 1.772567 9.714272 0.617316 C 3.670522 1.758805 10.348170 -0.004830 C 7.318451 -2.963872 9.892555 0.616157 C 5.974799 -3.105669 10.502242 -0.033171 C 0.641662 5.922108 9.982798 -0.093550 C 5.654166 1.004920 0.540354 -0.033063 C 1.219270 2.435264 0.099047 0.698892 C 1.890174 3.791888 0.055026 -0.046680 C 2.958097 0.571284 10.399894 -0.110705 C 6.431436 2.141705 1.181956 0.651808 C -0.049092 4.183021 6.615213 0.656523 C 1.300873 2.881083 4.939124 -0.053201 C 2.455001 4.273080 6.532674 -0.126781 C 1.266292 3.792492 6.005526 -0.016704 C 0.072338 2.417883 4.251301 0.719405 C 0.002441 4.932876 1.290907 0.617316 C 1.332890 4.946638 0.657009 -0.004828 O 5.191567 1.166555 8.632462 -0.646282 O 5.960813 2.403881 10.250224 -0.676017 O 5.762978 3.479673 3.991578 -0.769652 O -0.919278 3.422671 9.877148 -0.581993 O -2.494502 4.765592 9.167314 -0.735708 O 5.825544 3.421734 6.918956 -0.677704 O 5.023561 5.483937 7.118150 -0.701694 O 4.308373 4.636953 9.839731 -0.615859 O 3.829949 8.253816 0.959652 -0.723414 O 2.039230 -0.120651 2.317691 -0.552941 O -3.330277 9.376427 0.368673 -0.774952 O 5.332685 1.320527 4.273311 -0.561328 O -0.188155 5.538888 2.372717 -0.646283 O -0.957401 4.301562 0.754955 -0.676017 O -0.759566 3.225770 7.013601 -0.769651 O 5.922690 3.282772 1.128031 -0.581994 O 7.497914 1.939851 1.837865 -0.735708 O -0.822132 3.283709 4.086223 -0.677705 O -0.020149 1.221506 3.887029 -0.701694 O 0.695039 2.068490 1.165448 -0.615858 O 1.173463 -1.548373 10.045527 -0.723414 O 2.964182 6.826094 8.687488 -0.552941 O 8.333689 -2.670984 10.636506 -0.774951 O -0.329273 5.384916 6.731868 -0.561326 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 -4.134953 6.513635 9.129126 2.111382 84.799031 0.18092382E+04 0.53957369E+05 12.677524 11.416085 2.246952 2.502412 0.999945 66.443482 146.035908 0.760293 0.270128 -1.335134 0.034670 0.007448 -0.025180 0.043492 0.031187 -0.045597 -0.146829 -0.021418 -0.033620 -0.146151 -0.020729 0.166880 13.912116 13.835719 0.413954 0.903862 15.273618 3.575703 12.627010 -0.000000 2 Er 7.268616 2.436864 8.289321 2.067650 79.072203 0.17086208E+04 0.50414794E+05 12.202862 11.139661 2.177834 2.478326 0.999978 67.130858 148.503189 0.762192 0.272351 -1.327593 0.019143 -0.023961 -0.047855 0.056839 -0.162716 0.043004 0.065186 -0.186938 -0.037516 -0.206911 0.006917 0.199994 13.246289 16.060329 2.469023 -2.235273 10.327684 -1.899222 13.350854 0.000029 3 Er 9.138365 0.191808 1.876053 2.111384 84.799016 0.18092383E+04 0.53957374E+05 12.677522 11.416084 2.246954 2.502412 0.999945 66.443499 146.035949 0.760293 0.270128 -1.335134 -0.034670 -0.007447 0.025181 0.043492 0.031187 -0.045597 -0.146829 -0.021416 -0.033619 -0.146151 -0.020729 0.166880 13.912110 13.835723 0.413950 0.903858 15.273606 3.575695 12.627001 -0.000000 4 Er -2.265204 4.268579 2.715858 2.067653 79.071866 0.17086115E+04 0.50414448E+05 12.202821 11.139625 2.177835 2.478327 0.999978 67.130790 148.502901 0.762194 0.272351 -1.327594 -0.019147 0.023961 0.047855 0.056841 -0.162716 0.043002 0.065185 -0.186936 -0.037514 -0.206910 0.006916 0.199993 13.246244 16.060279 2.469017 -2.235263 10.327651 -1.899216 13.350803 0.000028 5 H 4.038611 1.318715 1.710205 0.137039 0.867146 0.61801215E+01 0.57859104E+02 1.601816 1.531313 -1.116437 2.373187 0.996319 3.509600 10.144654 0.459800 1.422861 -0.678707 -0.014187 0.023027 0.033123 0.042763 -0.001591 -0.005565 0.012612 -0.003544 -0.004583 -0.013180 -0.001606 0.014786 1.638338 1.530042 -0.102839 -0.208768 1.598776 0.390269 1.786195 0.000006 6 H 1.697074 6.888209 1.023482 0.130200 1.073226 0.81879625E+01 0.81354449E+02 1.777959 1.711549 -1.123932 2.364978 0.995876 3.533679 10.156035 0.459480 1.341635 -0.696271 -0.015262 0.030696 0.024636 0.042215 -0.004512 -0.008293 0.009373 -0.006349 -0.011769 -0.012388 -0.002944 0.015332 1.796196 1.686510 -0.189127 -0.155866 2.187822 0.192389 1.514255 0.000019 7 H 2.577522 1.797085 3.793485 0.129858 0.968108 0.68259721E+01 0.65515077E+02 1.719014 1.603982 -1.278797 2.286756 0.994220 3.673387 10.751786 0.451506 1.413401 -0.679824 0.000815 -0.032361 -0.023985 0.040289 0.001046 -0.002555 0.005800 -0.000139 0.003284 -0.006587 0.000190 0.006397 1.781221 1.529557 -0.016168 -0.004505 1.738838 0.578346 2.075268 0.000006 8 H 0.964801 5.386728 9.294974 0.137039 0.867143 0.61800934E+01 0.57858768E+02 1.601812 1.531310 -1.116433 2.373189 0.996319 3.509590 10.144615 0.459801 1.422860 -0.678707 0.014187 -0.023027 -0.033123 0.042763 -0.001591 -0.005565 0.012612 -0.003544 -0.004582 -0.013180 -0.001606 0.014786 1.638333 1.530039 -0.102838 -0.208767 1.598772 0.390267 1.786190 0.000006 9 H 3.306338 -0.182766 9.981697 0.130201 1.073223 0.81879433E+01 0.81354209E+02 1.777956 1.711547 -1.123931 2.364979 0.995876 3.533674 10.156017 0.459480 1.341635 -0.696271 0.015262 -0.030696 -0.024637 0.042215 -0.004512 -0.008293 0.009373 -0.006349 -0.011769 -0.012389 -0.002944 0.015332 1.796193 1.686508 -0.189127 -0.155866 2.187819 0.192388 1.514254 0.000019 10 H 2.425890 4.908358 7.211694 0.129858 0.968110 0.68259840E+01 0.65515193E+02 1.719013 1.603981 -1.278796 2.286756 0.994220 3.673384 10.751763 0.451508 1.413397 -0.679824 -0.000815 0.032361 0.023985 0.040289 0.001046 -0.002555 0.005800 -0.000139 0.003284 -0.006587 0.000190 0.006397 1.781220 1.529555 -0.016168 -0.004505 1.738838 0.578346 2.075268 0.000006 11 C 2.200249 -0.355654 1.112624 0.616157 22.240280 0.25220496E+03 0.52660180E+04 7.408768 5.717707 -0.180730 1.994413 0.999211 22.781544 65.351525 0.603470 0.486095 -1.006069 -0.044750 -0.030430 0.003823 0.054251 0.000463 0.042372 -0.005354 -0.222475 -0.174120 -0.114242 -0.026162 0.140404 8.444280 12.071764 0.729471 -0.563561 5.066516 1.281876 8.194560 0.000015 12 C -0.971387 9.811112 0.502937 -0.033170 37.375583 0.44069455E+03 0.10340125E+05 9.705836 7.004659 0.109570 2.046752 0.999309 27.218252 76.807715 0.625245 0.417511 -1.069246 0.040948 0.001644 0.004995 0.041285 -0.006319 0.016906 -0.016717 -0.018998 0.031512 -0.023393 -0.007480 0.030873 11.660622 16.145192 1.838037 -2.386208 10.212948 3.711774 8.623727 0.000005 13 C 4.361750 0.783335 1.022381 -0.093548 35.089776 0.45072061E+03 0.10763150E+05 9.599768 7.297673 -0.183303 1.930296 0.997901 29.447629 87.178067 0.578871 0.443091 -1.040926 0.008104 -0.022827 -0.006854 0.025174 -0.023869 0.004429 -0.024261 -0.038841 0.060575 -0.041648 -0.002838 0.044487 11.196416 15.705051 3.773863 -0.756655 10.082674 3.020289 7.801525 -0.000020 14 C -0.650754 5.700523 10.464825 -0.033061 38.579538 0.45891269E+03 0.10868743E+05 9.917862 7.152558 0.055957 2.027823 0.998980 27.403827 77.497144 0.618633 0.418046 -1.069733 0.030866 0.014511 0.017964 0.038549 -0.010772 0.005223 -0.026172 -0.015540 0.022455 -0.022575 -0.012131 0.034706 11.946769 14.463574 3.096047 -0.796812 12.279112 4.869987 9.097620 0.000003 15 C 3.784142 4.270179 10.906132 0.698892 19.958288 0.22973761E+03 0.47157632E+04 7.120991 5.606850 -0.532327 1.906214 0.997510 22.021175 63.929093 0.581499 0.513141 -0.986341 0.036008 0.063304 0.010621 0.073599 -0.065125 0.031605 -0.013750 0.135700 -0.085518 -0.079815 -0.036672 0.116487 8.168977 6.338593 2.882301 -1.378224 11.095595 0.230976 7.072743 0.000008 16 C 3.113238 2.913555 10.950153 -0.046679 39.012009 0.46478656E+03 0.11028548E+05 9.978074 7.167818 0.135336 2.048799 0.999269 27.527180 77.588495 0.622715 0.414526 -1.073394 -0.025770 -0.038763 0.004662 0.046781 -0.003332 0.012031 0.003523 0.013845 0.115927 -0.027639 -0.013806 0.041445 12.223236 13.018664 3.482551 -3.329001 17.110210 0.074541 6.540832 -0.000006 17 C 2.045315 6.134159 0.605285 -0.110706 35.182630 0.44197120E+03 0.10497960E+05 9.526820 7.149030 -0.148754 1.930422 0.998994 29.759595 87.739263 0.594653 0.433642 -1.047015 0.004894 -0.017915 -0.002722 0.018770 -0.017242 0.014904 0.011367 0.005519 0.118955 -0.041446 -0.002667 0.044113 11.263822 13.831808 4.285079 -3.417829 13.633624 -0.955120 6.326033 -0.000012 18 C -1.428024 4.563738 9.823223 0.651807 21.538740 0.24241594E+03 0.50368381E+04 7.417764 5.713281 -0.397390 1.939937 0.998180 22.559696 65.616905 0.583805 0.504942 -0.991588 -0.035028 -0.039242 -0.017891 0.055561 0.005777 -0.101924 -0.045636 0.107108 0.205049 -0.106242 -0.048912 0.155154 8.546968 9.685525 0.884540 2.694787 9.982771 1.736794 5.972609 0.000011 19 C 5.052504 2.522422 4.389966 0.656525 20.566992 0.24319465E+03 0.50532372E+04 7.206764 5.739626 -0.497866 1.907690 0.997938 22.509521 65.310397 0.580291 0.507977 -0.990855 0.068830 0.024362 -0.026962 0.077834 0.018042 0.074628 0.017747 0.048078 0.232258 -0.069660 -0.052598 0.122258 8.006078 9.961170 -0.534256 -3.231480 7.460008 0.761266 6.597055 -0.000001 20 C 3.702539 3.824360 6.066055 -0.053210 40.483249 0.45998530E+03 0.10915295E+05 10.293246 7.176139 0.043082 2.022539 0.999121 27.677687 78.695288 0.614817 0.419826 -1.067150 -0.044187 -0.014253 -0.015950 0.049092 -0.010140 -0.003796 -0.022170 -0.057995 -0.060967 -0.031579 -0.016013 0.047592 12.680808 17.253715 0.396185 2.413362 7.638956 4.617266 13.149754 0.000003 21 C 2.548411 2.432363 4.472505 -0.126790 36.724537 0.45506408E+03 0.10874196E+05 9.765083 7.234452 -0.029823 1.965746 0.999116 29.927991 88.132341 0.594308 0.431291 -1.049782 -0.007518 0.003456 0.027701 0.028910 -0.000690 -0.002350 -0.014097 -0.080384 0.011634 -0.042277 -0.001018 0.043295 11.381684 17.064464 0.132322 0.981325 7.067300 3.440642 10.013289 -0.000020 22 C 3.737120 2.912951 4.999653 -0.016703 39.921014 0.45044265E+03 0.10630780E+05 10.179201 7.098631 -0.068568 1.984927 0.998997 27.404233 77.653382 0.618642 0.419509 -1.067572 -0.043130 0.002855 0.020081 0.047661 0.003630 0.002696 -0.031923 -0.067129 -0.017542 -0.032452 -0.021215 0.053668 12.470571 17.688286 -0.091900 -0.933476 7.406362 4.308568 12.317067 -0.000002 23 C 4.931074 4.287560 6.753878 0.719406 20.656105 0.22669290E+03 0.46490109E+04 7.335262 5.612858 -0.538164 1.905892 0.998095 21.994765 64.329886 0.573089 0.521148 -0.980155 0.065804 0.026299 0.019104 0.073395 -0.000792 -0.085152 -0.032639 0.012624 0.150709 -0.083543 -0.029045 0.112587 8.373877 9.957542 0.075565 3.087072 7.809145 2.071323 7.354942 0.000006 24 C 5.000971 1.772567 9.714272 0.617316 21.348705 0.25543478E+03 0.53552895E+04 7.265704 5.781602 -0.351061 1.938388 0.998981 22.968005 66.216382 0.595327 0.490736 -1.002775 0.028889 -0.013034 -0.006815 0.032418 -0.023521 0.059937 -0.052900 -0.168025 -0.025267 -0.114051 -0.008545 0.122597 8.139975 11.341216 1.718000 -2.138176 5.761321 0.625923 7.317388 0.000019 25 C 3.670522 1.758805 10.348170 -0.004830 37.554494 0.43925045E+03 0.10306731E+05 9.810388 7.042522 -0.081500 1.991743 0.998793 26.985001 76.367533 0.616484 0.423424 -1.064569 -0.028670 -0.009718 0.012718 0.032835 -0.002492 0.021601 0.004144 -0.001099 0.114488 -0.028224 -0.017276 0.045499 11.868174 15.173535 2.642663 -4.265016 13.571540 -0.181603 6.859448 -0.000001 26 C 7.318451 -2.963872 9.892555 0.616157 22.240261 0.25220470E+03 0.52660102E+04 7.408762 5.717702 -0.180725 1.994415 0.999211 22.781517 65.351398 0.603471 0.486095 -1.006069 0.044750 0.030430 -0.003823 0.054251 0.000463 0.042371 -0.005354 -0.222476 -0.174120 -0.114242 -0.026163 0.140405 8.444272 12.071752 0.729470 -0.563560 5.066511 1.281874 8.194553 0.000014 27 C 5.974799 -3.105669 10.502242 -0.033171 37.375543 0.44069407E+03 0.10340110E+05 9.705825 7.004653 0.109573 2.046753 0.999309 27.218238 76.807630 0.625246 0.417510 -1.069246 -0.040949 -0.001645 -0.004995 0.041285 -0.006319 0.016905 -0.016717 -0.019000 0.031511 -0.023393 -0.007480 0.030873 11.660608 16.145171 1.838034 -2.386205 10.212935 3.711768 8.623717 0.000003 28 C 0.641662 5.922108 9.982798 -0.093550 35.089813 0.45072121E+03 0.10763167E+05 9.599774 7.297678 -0.183303 1.930295 0.997901 29.447642 87.178101 0.578870 0.443091 -1.040926 -0.008104 0.022826 0.006855 0.025173 -0.023868 0.004429 -0.024261 -0.038843 0.060577 -0.041649 -0.002838 0.044487 11.196423 15.705061 3.773866 -0.756654 10.082680 3.020290 7.801528 -0.000021 29 C 5.654166 1.004920 0.540354 -0.033063 38.579586 0.45891334E+03 0.10868763E+05 9.917873 7.152566 0.055956 2.027822 0.998980 27.403846 77.497235 0.618632 0.418046 -1.069733 -0.030866 -0.014511 -0.017964 0.038549 -0.010771 0.005222 -0.026173 -0.015541 0.022457 -0.022575 -0.012132 0.034708 11.946783 14.463596 3.096053 -0.796813 12.279125 4.869992 9.097629 0.000003 30 C 1.219270 2.435264 0.099047 0.698892 19.958320 0.22973803E+03 0.47157745E+04 7.121000 5.606856 -0.532333 1.906211 0.997510 22.021210 63.929244 0.581499 0.513142 -0.986341 -0.036008 -0.063305 -0.010620 0.073599 -0.065124 0.031605 -0.013750 0.135701 -0.085519 -0.079814 -0.036673 0.116487 8.168989 6.338602 2.882307 -1.378226 11.095614 0.230976 7.072751 0.000013 31 C 1.890174 3.791888 0.055026 -0.046680 39.012112 0.46478783E+03 0.11028587E+05 9.978092 7.167829 0.135329 2.048796 0.999269 27.527225 77.588678 0.622715 0.414526 -1.073393 0.025770 0.038764 -0.004663 0.046781 -0.003332 0.012030 0.003524 0.013844 0.115925 -0.027638 -0.013806 0.041444 12.223260 13.018688 3.482559 -3.329007 17.110249 0.074542 6.540844 -0.000012 32 C 2.958097 0.571284 10.399894 -0.110705 35.182696 0.44197212E+03 0.10497988E+05 9.526835 7.149040 -0.148760 1.930420 0.998994 29.759628 87.739414 0.594652 0.433642 -1.047015 -0.004894 0.017915 0.002720 0.018770 -0.017242 0.014904 0.011368 0.005520 0.118952 -0.041446 -0.002666 0.044112 11.263841 13.831836 4.285093 -3.417834 13.633646 -0.955124 6.326042 -0.000010 33 C 6.431436 2.141705 1.181956 0.651808 21.538694 0.24241533E+03 0.50368224E+04 7.417756 5.713275 -0.397390 1.939938 0.998180 22.559666 65.616806 0.583805 0.504942 -0.991588 0.035028 0.039242 0.017891 0.055561 0.005777 -0.101924 -0.045637 0.107108 0.205051 -0.106242 -0.048912 0.155155 8.546958 9.685516 0.884539 2.694784 9.982757 1.736790 5.972602 0.000009 34 C -0.049092 4.183021 6.615213 0.656523 20.567011 0.24319494E+03 0.50532447E+04 7.206769 5.739629 -0.497865 1.907690 0.997938 22.509533 65.310442 0.580291 0.507977 -0.990855 -0.068830 -0.024362 0.026963 0.077834 0.018042 0.074629 0.017748 0.048078 0.232256 -0.069659 -0.052599 0.122258 8.006083 9.961176 -0.534256 -3.231483 7.460013 0.761266 6.597061 0.000001 35 C 1.300873 2.881083 4.939124 -0.053201 40.482947 0.45998156E+03 0.10915180E+05 10.293183 7.176100 0.043097 2.022545 0.999121 27.677570 78.694779 0.614820 0.419825 -1.067151 0.044187 0.014254 0.015949 0.049093 -0.010139 -0.003796 -0.022169 -0.057991 -0.060962 -0.031578 -0.016012 0.047590 12.680726 17.253606 0.396175 2.413334 7.638910 4.617231 13.149663 0.000004 36 C 2.455001 4.273080 6.532674 -0.126781 36.724183 0.45505906E+03 0.10874043E+05 9.765008 7.234403 -0.029809 1.965753 0.999116 29.927829 88.131641 0.594311 0.431290 -1.049783 0.007517 -0.003456 -0.027702 0.028911 -0.000689 -0.002352 -0.014098 -0.080385 0.011632 -0.042277 -0.001019 0.043296 11.381591 17.064310 0.132318 0.981309 7.067254 3.440616 10.013211 -0.000018 37 C 1.266292 3.792492 6.005526 -0.016704 39.921132 0.45044429E+03 0.10630828E+05 10.179221 7.098644 -0.068571 1.984925 0.998997 27.404275 77.653529 0.618642 0.419509 -1.067572 0.043131 -0.002856 -0.020080 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1.991742 0.998793 26.984991 76.367521 0.616484 0.423424 -1.064569 0.028669 0.009718 -0.012719 0.032835 -0.002492 0.021602 0.004143 -0.001099 0.114492 -0.028224 -0.017277 0.045500 11.868173 15.173532 2.642655 -4.265017 13.571538 -0.181599 6.859449 -0.000001 41 O 5.191567 1.166555 8.632462 -0.646282 29.712167 0.51783892E+03 0.12332154E+05 7.436864 6.953198 0.736996 2.254095 0.999132 28.841072 75.450680 0.734609 0.350111 -1.146176 -0.106711 -0.037408 0.007867 0.113351 -0.023672 0.019965 -0.007296 -0.167335 0.211575 -0.124031 0.047697 0.076334 7.487757 6.187185 0.110963 -1.467812 6.548186 1.032373 9.727899 -0.000018 42 O 5.960813 2.403881 10.250224 -0.676017 40.563706 0.72030312E+03 0.18684113E+05 9.508281 8.454712 0.058519 2.027590 0.995928 30.569871 84.273688 0.634505 0.372146 -1.125490 -0.052912 0.012255 0.061194 0.081820 0.041786 0.072025 -0.015157 -0.074705 -0.192573 -0.119511 0.029147 0.090363 10.342473 14.297237 3.752254 0.895817 9.440692 -0.082136 7.289489 -0.000007 43 O 5.762978 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0.077931 12.660179 18.600535 -1.151459 4.236930 9.255964 1.240634 10.124038 -0.000009 46 O 5.825544 3.421734 6.918956 -0.677704 43.900438 0.73541716E+03 0.19163599E+05 10.018932 8.541661 -0.045919 2.007677 0.994909 30.124838 83.069033 0.631801 0.372034 -1.126271 -0.047226 0.055790 -0.084091 0.111418 -0.018778 -0.061295 -0.026130 -0.000949 0.098362 -0.074062 -0.001504 0.075567 10.993247 14.350636 -3.716535 3.541093 8.176132 -1.060813 10.452971 -0.000011 47 O 5.023561 5.483937 7.118150 -0.701694 39.746761 0.63130661E+03 0.15877907E+05 9.327412 7.870159 0.169828 2.066725 0.996041 30.352500 82.961722 0.661904 0.367924 -1.126331 -0.034255 -0.050469 -0.091647 0.110090 -0.006610 -0.051199 -0.024506 -0.048743 0.055575 -0.069174 0.011606 0.057568 10.133217 7.161629 1.133060 1.169933 12.592850 4.542234 10.645172 0.000013 48 O 4.308373 4.636953 9.839731 -0.615859 39.656303 0.69441057E+03 0.17822419E+05 9.346041 8.321609 -0.142481 1.998696 0.992878 28.988687 79.114972 0.638155 0.373964 -1.125757 -0.016320 -0.054343 0.021639 0.060727 -0.056512 0.020976 -0.018611 0.119737 0.064519 -0.093901 0.010921 0.082980 10.046188 9.424258 2.040421 -2.965856 10.063361 -2.076918 10.650946 -0.000017 49 O 3.829949 8.253816 0.959652 -0.723414 38.783778 0.65587157E+03 0.16636673E+05 9.148705 7.993304 0.203405 2.067987 0.997297 30.721493 84.043397 0.660987 0.365313 -1.129507 -0.029721 -0.071768 -0.066620 0.102334 -0.041687 0.004334 0.016805 0.081491 -0.013591 -0.061232 0.000572 0.060660 9.992076 7.065961 1.798093 0.436074 13.659005 4.123696 9.251262 0.000003 50 O 2.039230 -0.120651 2.317691 -0.552941 30.684819 0.48325255E+03 0.11331696E+05 7.752605 6.808128 0.575432 2.231943 0.997737 27.556447 71.955904 0.726228 0.359677 -1.136431 0.083626 0.017010 0.020310 0.087722 -0.028111 0.007649 0.015444 -0.196359 0.173705 -0.131577 0.049770 0.081807 8.175134 6.535981 -0.445832 -0.947404 6.203296 2.016521 11.786125 0.000006 51 O -3.330277 9.376427 0.368673 -0.774952 53.574336 0.92173892E+03 0.25473164E+05 11.520499 9.613405 -0.193354 1.911943 0.997515 33.300623 95.288806 0.589459 0.375991 -1.120678 0.072135 -0.079931 0.021560 0.109806 0.003520 0.064206 0.001787 -0.095223 -0.265234 -0.122908 0.030835 0.092073 13.240515 19.276897 2.792783 4.395479 10.239903 2.614037 10.204746 -0.000005 52 O 5.332685 1.320527 4.273311 -0.561328 27.753803 0.46843802E+03 0.10897945E+05 7.150258 6.655199 0.725930 2.269487 0.998019 27.808506 72.302057 0.742527 0.354569 -1.140627 -0.003417 0.015523 -0.004972 0.016654 -0.003167 0.073185 0.013444 -0.125982 0.115670 -0.117216 0.040581 0.076635 7.194489 5.910012 -1.599494 -0.618811 9.428121 1.259070 6.245335 -0.000012 53 O -0.188155 5.538888 2.372717 -0.646283 29.712462 0.51784571E+03 0.12332360E+05 7.436923 6.953252 0.736973 2.254087 0.999131 28.841190 75.451189 0.734604 0.350112 -1.146175 0.106710 0.037406 -0.007868 0.113350 -0.023672 0.019966 -0.007297 -0.167331 0.211573 -0.124029 0.047695 0.076334 7.487816 6.187234 0.110966 -1.467826 6.548237 1.032379 9.727978 -0.000017 54 O -0.957401 4.301562 0.754955 -0.676017 40.563718 0.72030343E+03 0.18684125E+05 9.508286 8.454716 0.058514 2.027589 0.995928 30.569867 84.273703 0.634505 0.372146 -1.125489 0.052911 -0.012254 -0.061193 0.081819 0.041786 0.072025 -0.015158 -0.074705 -0.192575 -0.119512 0.029149 0.090363 10.342477 14.297243 3.752255 0.895821 9.440696 -0.082133 7.289493 -0.000009 55 O -0.759566 3.225770 7.013601 -0.769651 45.695748 0.74919167E+03 0.19643576E+05 10.238472 8.551606 0.091885 2.014002 0.998380 32.071437 89.158318 0.638182 0.366044 -1.129108 0.070483 0.101329 -0.084535 0.149605 0.038418 0.043599 0.011887 0.045085 0.165929 -0.073396 -0.011055 0.084451 11.419415 14.345317 3.552923 -5.614708 8.214641 -1.787419 11.698286 -0.000019 56 O 5.922690 3.282772 1.128031 -0.581994 35.000857 0.58742724E+03 0.14430563E+05 8.502789 7.552217 0.295773 2.148806 0.994394 27.936965 74.114650 0.684780 0.364105 -1.135536 -0.044261 -0.026512 -0.056989 0.076875 -0.037252 -0.075596 -0.051511 -0.023126 0.055149 -0.112222 0.029696 0.082526 9.096089 8.268170 -2.400550 1.244927 12.599187 -0.851442 6.420910 -0.000007 57 O 7.497914 1.939851 1.837865 -0.735708 51.519484 0.88786678E+03 0.24324734E+05 11.234013 9.456987 -0.307789 1.882577 0.996831 32.814912 93.696184 0.591857 0.377737 -1.118633 -0.030769 0.023994 -0.041624 0.057053 0.016278 -0.013688 -0.037656 0.157421 0.179901 -0.117754 0.039822 0.077932 12.660180 18.600541 -1.151458 4.236930 9.255963 1.240632 10.124036 -0.000008 58 O -0.822132 3.283709 4.086223 -0.677705 43.900536 0.73541940E+03 0.19163673E+05 10.018947 8.541674 -0.045920 2.007677 0.994909 30.124881 83.069197 0.631801 0.372034 -1.126271 0.047226 -0.055791 0.084091 0.111419 -0.018779 -0.061295 -0.026130 -0.000948 0.098366 -0.074063 -0.001505 0.075568 10.993263 14.350656 -3.716540 3.541096 8.176144 -1.060815 10.452989 -0.000010 59 O -0.020149 1.221506 3.887029 -0.701694 39.746668 0.63130490E+03 0.15877853E+05 9.327397 7.870148 0.169830 2.066726 0.996041 30.352463 82.961586 0.661905 0.367924 -1.126331 0.034255 0.050469 0.091648 0.110090 -0.006610 -0.051200 -0.024507 -0.048746 0.055571 -0.069176 0.011607 0.057569 10.133198 7.161619 1.133055 1.169927 12.592828 4.542221 10.645148 0.000012 60 O 0.695039 2.068490 1.165448 -0.615858 39.656260 0.69440955E+03 0.17822386E+05 9.346034 8.321603 -0.142481 1.998696 0.992878 28.988666 79.114900 0.638155 0.373964 -1.125757 0.016319 0.054344 -0.021638 0.060727 -0.056513 0.020976 -0.018610 0.119737 0.064520 -0.093901 0.010922 0.082980 10.046181 9.424250 2.040418 -2.965855 10.063352 -2.076917 10.650940 -0.000013 61 O 1.173463 -1.548373 10.045527 -0.723414 38.783916 0.65587438E+03 0.16636765E+05 9.148732 7.993325 0.203400 2.067985 0.997297 30.721535 84.043596 0.660986 0.365313 -1.129507 0.029721 0.071767 0.066620 0.102333 -0.041686 0.004333 0.016807 0.081493 -0.013595 -0.061232 0.000572 0.060660 9.992108 7.065980 1.798101 0.436077 13.659056 4.123711 9.251288 0.000002 62 O 2.964182 6.826094 8.687488 -0.552941 30.684708 0.48325035E+03 0.11331630E+05 7.752581 6.808108 0.575437 2.231945 0.997737 27.556418 71.955749 0.726230 0.359676 -1.136431 -0.083626 -0.017011 -0.020310 0.087722 -0.028110 0.007650 0.015445 -0.196359 0.173703 -0.131576 0.049770 0.081807 8.175108 6.535961 -0.445830 -0.947401 6.203277 2.016512 11.786086 0.000009 63 O 8.333689 -2.670984 10.636506 -0.774951 53.574248 0.92173711E+03 0.25473101E+05 11.520487 9.613396 -0.193353 1.911944 0.997515 33.300588 95.288673 0.589459 0.375991 -1.120678 -0.072135 0.079931 -0.021560 0.109805 0.003520 0.064206 0.001786 -0.095223 -0.265234 -0.122908 0.030835 0.092073 13.240501 19.276879 2.792779 4.395472 10.239891 2.614032 10.204732 -0.000004 64 O -0.329273 5.384916 6.731868 -0.561326 27.753695 0.46843564E+03 0.10897875E+05 7.150237 6.655180 0.725938 2.269490 0.998019 27.808456 72.301861 0.742529 0.354569 -1.140627 0.003417 -0.015522 0.004973 0.016654 -0.003166 0.073187 0.013445 -0.125983 0.115663 -0.117218 0.040583 0.076635 7.194468 5.909993 -1.599489 -0.618808 9.428095 1.259065 6.245317 -0.000009 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -0.000023 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= 36078 The rms potential error without charges in kcal/mol is= 16.63557 The rms potential error with partial charges in kcal/mol is= 1.24742 The RRMSE value at monopole order= 0.07498 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.24113 The RRMSE value at monopole order with cloud penetration is= 0.07461 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.45655 The RRMSE value at dipole order= 0.02744 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.45457 The RRMSE value at dipole order with cloud penetration= 0.02733 ****************************************************** 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.