76 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 7.650600 0.000000 0.000000 }, { 0.000000 9.859600 0.000000 }, { -2.166790 0.000000 14.692990 }] Eu 5.137918 4.490949 9.396755 1.379649 Eu 3.087797 9.420749 12.642730 1.379646 Eu 0.345892 5.368651 5.296235 1.379649 Eu 2.396013 0.438851 2.050260 1.379645 H 6.733052 6.886931 0.235088 0.098295 H 3.283328 3.820595 12.712375 0.137583 H 5.089057 3.838342 2.008532 0.110118 H 3.659453 1.957131 7.111407 0.098295 H 4.942387 8.750395 9.327110 0.137583 H 5.303448 8.768142 5.337963 0.110117 H -1.249242 2.972669 14.457902 0.098295 H 2.200482 6.039005 1.980615 0.137581 H 0.394753 6.021258 12.684458 0.110116 H 1.824357 7.902469 7.581583 0.098294 H 0.541423 1.109205 5.365880 0.137583 H 0.180362 1.091458 9.355027 0.110117 C 6.328269 6.050837 0.183662 0.056472 C 3.953485 5.503629 13.610117 -0.068585 C 3.390741 4.241600 13.535182 -0.079625 C 5.155536 3.616501 0.011754 -0.064484 C 5.374722 4.255403 1.228334 0.046756 C 4.349637 6.280565 12.402353 0.616849 C 4.500070 2.262778 -0.010285 0.635794 C 2.325798 5.239391 7.916583 0.488690 C 4.064236 1.121037 7.162833 0.056467 C 4.272230 0.573829 8.429368 -0.068585 C 4.834974 9.171400 8.504303 -0.079630 C 5.236969 8.546301 7.334741 -0.064488 C 5.017783 9.185203 6.118161 0.046751 C 3.876078 1.350765 9.637132 0.616855 C 5.892435 7.192578 7.356780 0.635795 C -1.750683 0.309591 14.122902 0.488681 C -0.844459 3.808763 14.509328 0.056476 C 1.530325 4.355971 1.082873 -0.068585 C 2.093069 5.618000 1.157808 -0.079620 C 2.495064 6.243099 -0.011754 -0.064482 C 0.109088 5.604197 13.464656 0.046759 C 1.134173 3.579035 2.290637 0.616855 C 3.150530 7.596822 0.010285 0.635787 C 3.158012 4.620209 6.776407 0.488689 C 1.419574 8.738563 7.530157 0.056469 C 1.211580 9.285771 6.263622 -0.068583 C 0.648836 0.688200 6.188687 -0.079625 C 0.246841 1.313299 7.358249 -0.064484 C 0.466027 0.674397 8.574829 0.046754 C 1.607732 8.508835 5.055858 0.616848 C -0.408625 2.667022 7.336210 0.635793 C 7.234493 9.550009 0.570088 0.488680 N 5.983065 5.452359 1.320900 -0.184578 N 4.409440 0.522559 6.025595 -0.184572 N -0.499255 4.407241 13.372090 -0.184589 N 1.074370 9.337041 8.667395 -0.184573 O 4.484596 5.691947 11.310811 -0.549389 O 4.531180 7.532734 12.540908 -0.576827 O 2.497232 1.567676 13.648759 -0.553753 O 3.849787 1.911776 0.996038 -0.600881 O 2.900539 5.412920 9.015178 -0.447092 O 1.139997 5.541095 7.646526 -0.444977 O 3.741119 0.762147 10.728674 -0.549392 O 3.694535 2.602934 9.498577 -0.576847 O 5.728483 6.497476 8.390726 -0.553750 O 6.542718 6.841576 6.350457 -0.600883 O 5.325176 0.483120 13.024307 -0.447096 O -0.564882 0.611295 14.392959 -0.444974 O 0.999214 4.167653 3.382179 -0.549405 O 0.952630 2.326866 2.152082 -0.576838 O 2.986578 8.291924 1.044231 -0.553741 O 1.634023 7.947824 13.696952 -0.600877 O 2.583271 4.446680 5.677812 -0.447091 O 4.343813 4.318505 7.046464 -0.444976 O 1.742691 9.097453 3.964316 -0.549382 O 1.789275 7.256666 5.194413 -0.576827 O -0.244673 3.362124 6.302264 -0.553750 O -1.058908 3.018024 8.342533 -0.600882 O 0.158634 9.376480 1.668683 -0.447096 O 6.048692 9.248305 0.300031 -0.444973 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 Eu 5.137918 4.490949 9.396755 1.379649 221.505118 0.57485176E+04 0.23270105E+06 25.378162 21.742036 0.337676 1.806722 0.999066 93.314470 252.190336 0.490668 0.308373 -1.270503 0.023981 0.006322 0.012132 0.027609 0.017602 0.070754 -0.035179 0.102508 -0.131319 -0.099232 -0.007237 0.106469 28.153939 23.847723 -2.210583 -2.365591 31.316787 3.432110 29.297306 0.010352 2 Eu 3.087797 9.420749 12.642730 1.379646 221.504369 0.57484961E+04 0.23269993E+06 25.378089 21.741980 0.337690 1.806726 0.999066 93.314413 252.189943 0.490669 0.308372 -1.270504 -0.023985 0.006329 -0.012128 0.027612 -0.017600 0.070756 0.035176 0.102506 -0.131305 -0.099229 -0.007240 0.106469 28.153853 23.847644 2.210568 -2.365563 31.316679 -3.432086 29.297236 0.010343 3 Eu 0.345892 5.368651 5.296235 1.379649 221.505052 0.57485117E+04 0.23270074E+06 25.378155 21.742022 0.337679 1.806723 0.999066 93.314444 252.190215 0.490668 0.308373 -1.270503 -0.023983 -0.006332 -0.012135 0.027614 0.017599 0.070757 -0.035175 0.102512 -0.131320 -0.099230 -0.007243 0.106473 28.153939 23.847698 -2.210589 -2.365598 31.316779 3.432130 29.297340 0.010342 4 Eu 2.396013 0.438851 2.050260 1.379645 221.504061 0.57484885E+04 0.23269953E+06 25.378063 21.741963 0.337695 1.806728 0.999066 93.314374 252.189758 0.490670 0.308372 -1.270504 0.023980 -0.006313 0.012135 0.027607 -0.017599 0.070754 0.035178 0.102513 -0.131299 -0.099228 -0.007242 0.106469 28.153819 23.847623 2.210557 -2.365554 31.316643 -3.432075 29.297190 0.010329 5 H 6.733052 6.886931 0.235088 0.098295 1.021762 0.73970188E+01 0.72543335E+02 1.784183 1.671205 -1.301396 2.258989 0.993618 3.918286 11.648926 0.441094 1.415905 -0.678521 0.018370 0.040148 0.006589 0.044640 0.012541 0.000802 0.006581 -0.004338 -0.000065 -0.013761 -0.001114 0.014875 1.840296 1.647096 0.433174 0.042855 2.421881 0.056865 1.451910 0.002396 6 H 3.283328 3.820595 12.712375 0.137583 0.981832 0.73845551E+01 0.71900954E+02 1.707310 1.651136 -1.166509 2.348207 0.996207 3.534136 10.239535 0.454384 1.384436 -0.686991 -0.004792 -0.018684 -0.034860 0.039841 -0.001321 0.006168 0.005636 0.002555 0.019493 -0.009175 -0.001871 0.011046 1.711676 1.409916 0.093641 0.037947 1.660631 0.298387 2.064482 0.001517 7 H 5.089057 3.838342 2.008532 0.110118 1.070393 0.78716818E+01 0.76690526E+02 1.712483 1.630643 -0.880476 2.467700 0.999285 3.359597 9.260244 0.496307 1.266722 -0.713297 -0.013603 -0.018672 0.042297 0.048194 -0.000452 -0.004677 -0.003034 -0.005181 0.048437 -0.011612 -0.005700 0.017312 1.730507 1.540536 0.174115 -0.224939 1.598497 -0.329871 2.052486 0.001510 8 H 3.659453 1.957131 7.111407 0.098295 1.021769 0.73970728E+01 0.72544023E+02 1.784193 1.671213 -1.301414 2.258980 0.993618 3.918303 11.649003 0.441092 1.415908 -0.678520 -0.018370 0.040147 -0.006589 0.044640 -0.012541 0.000802 -0.006581 -0.004339 -0.000063 -0.013761 -0.001113 0.014875 1.840307 1.647105 -0.433180 0.042856 2.421900 -0.056866 1.451916 0.002396 9 H 4.942387 8.750395 9.327110 0.137583 0.981836 0.73845957E+01 0.71901480E+02 1.707317 1.651143 -1.166528 2.348199 0.996206 3.534148 10.239594 0.454382 1.384440 -0.686990 0.004792 -0.018684 0.034861 0.039841 0.001321 0.006168 -0.005636 0.002555 0.019494 -0.009175 -0.001871 0.011046 1.711684 1.409922 -0.093641 0.037947 1.660638 -0.298389 2.064492 0.001516 10 H 5.303448 8.768142 5.337963 0.110117 1.070398 0.78717226E+01 0.76690982E+02 1.712485 1.630644 -0.880488 2.467693 0.999285 3.359600 9.260240 0.496309 1.266717 -0.713298 0.013602 -0.018671 -0.042296 0.048193 0.000452 -0.004677 0.003034 -0.005181 0.048437 -0.011612 -0.005700 0.017311 1.730509 1.540537 -0.174116 -0.224940 1.598499 0.329873 2.052490 0.001508 11 H -1.249242 2.972669 14.457902 0.098295 1.021763 0.73970303E+01 0.72543478E+02 1.784184 1.671206 -1.301396 2.258989 0.993618 3.918291 11.648944 0.441094 1.415905 -0.678521 -0.018370 -0.040148 -0.006589 0.044640 0.012540 0.000802 0.006582 -0.004338 -0.000066 -0.013761 -0.001114 0.014875 1.840297 1.647097 0.433174 0.042855 2.421881 0.056865 1.451911 0.002398 12 H 2.200482 6.039005 1.980615 0.137581 0.981828 0.73845124E+01 0.71900412E+02 1.707304 1.651131 -1.166491 2.348216 0.996207 3.534123 10.239478 0.454385 1.384434 -0.686991 0.004792 0.018685 0.034860 0.039841 -0.001321 0.006168 0.005636 0.002554 0.019491 -0.009175 -0.001870 0.011046 1.711670 1.409912 0.093640 0.037947 1.660625 0.298386 2.064474 0.001513 13 H 0.394753 6.021258 12.684458 0.110116 1.070394 0.78716992E+01 0.76690763E+02 1.712487 1.630647 -0.880473 2.467702 0.999285 3.359603 9.260275 0.496305 1.266726 -0.713297 0.013603 0.018672 -0.042297 0.048194 -0.000452 -0.004677 -0.003034 -0.005181 0.048437 -0.011611 -0.005700 0.017312 1.730511 1.540541 0.174116 -0.224939 1.598502 -0.329872 2.052491 0.001508 14 H 1.824357 7.902469 7.581583 0.098294 1.021769 0.73970766E+01 0.72544069E+02 1.784193 1.671213 -1.301412 2.258981 0.993618 3.918305 11.649009 0.441092 1.415908 -0.678520 0.018370 -0.040148 0.006589 0.044640 -0.012541 0.000802 -0.006581 -0.004338 -0.000063 -0.013761 -0.001113 0.014875 1.840307 1.647105 -0.433179 0.042856 2.421899 -0.056865 1.451916 0.002396 15 H 0.541423 1.109205 5.365880 0.137583 0.981830 0.73845323E+01 0.71900693E+02 1.707309 1.651136 -1.166510 2.348208 0.996207 3.534131 10.239525 0.454383 1.384439 -0.686990 -0.004792 0.018684 -0.034861 0.039841 0.001321 0.006168 -0.005636 0.002555 0.019493 -0.009175 -0.001871 0.011046 1.711675 1.409916 -0.093641 0.037947 1.660630 -0.298387 2.064481 0.001516 16 H 0.180362 1.091458 9.355027 0.110117 1.070400 0.78717395E+01 0.76691208E+02 1.712488 1.630647 -0.880487 2.467694 0.999285 3.359606 9.260268 0.496308 1.266719 -0.713298 -0.013603 0.018671 0.042296 0.048194 0.000452 -0.004677 0.003034 -0.005181 0.048437 -0.011611 -0.005700 0.017311 1.730512 1.540540 -0.174117 -0.224940 1.598502 0.329873 2.052494 0.001510 17 C 6.328269 6.050837 0.183662 0.056472 25.997978 0.39220770E+03 0.91023073E+04 8.019040 6.934644 -0.379996 1.885264 0.997295 28.160151 83.872003 0.573994 0.459794 -1.024946 -0.022988 -0.016426 0.019980 0.034604 -0.028370 0.003921 0.011214 0.034716 -0.223147 -0.076121 0.005642 0.070480 8.451765 6.246898 2.417175 -0.326483 9.673251 -0.700029 9.435146 0.009163 18 C 3.953485 5.503629 13.610117 -0.068585 34.824386 0.48681299E+03 0.11746137E+05 9.331583 7.421912 -0.140211 1.956607 0.998819 28.380505 82.037008 0.598236 0.424327 -1.061648 -0.021309 -0.026036 0.018532 0.038410 -0.008843 0.006560 0.020099 -0.003113 -0.033705 -0.027528 0.006419 0.021110 10.515622 6.901806 3.332723 -1.307274 12.076472 -2.440088 12.568589 0.022188 19 C 3.390741 4.241600 13.535182 -0.079625 29.993725 0.43725340E+03 0.10382882E+05 8.633496 7.177857 -0.162364 1.932138 0.999108 29.534657 87.746446 0.583759 0.441863 -1.039621 0.000544 0.002587 0.011362 0.011666 -0.045703 0.019948 0.005217 0.065555 -0.069705 -0.051750 -0.018675 0.070425 9.387397 6.817464 3.518938 -1.352379 11.867410 -1.562547 9.477318 -0.001051 20 C 5.155536 3.616501 0.011754 -0.064484 34.596561 0.47560637E+03 0.11382532E+05 9.274303 7.307830 0.038529 2.016910 0.999310 27.930541 79.797465 0.607791 0.421076 -1.066176 0.017973 0.032301 -0.017739 0.041000 -0.020284 -0.006524 0.003167 0.026285 0.021712 -0.027792 0.004059 0.023733 10.627735 7.912869 4.978022 -0.934796 14.581992 -0.767020 9.388344 0.027493 21 C 5.374722 4.255403 1.228334 0.046756 25.222173 0.37217751E+03 0.84572880E+04 7.605577 6.576893 -0.007219 2.001020 0.999243 27.252583 78.253018 0.618447 0.435836 -1.047066 0.015301 0.026661 -0.002204 0.030819 -0.051932 -0.012748 -0.035170 0.062952 -0.015847 -0.077112 0.013094 0.064018 7.965745 6.427240 2.868228 -0.274072 9.217687 -0.064998 8.252309 0.009132 22 C 4.349637 6.280565 12.402353 0.616849 23.548011 0.24836416E+03 0.51432575E+04 7.564258 5.624610 -0.203804 1.993519 0.999057 22.250215 62.656726 0.619198 0.477669 -1.014938 0.015055 0.036390 -0.057364 0.069581 0.002036 0.042417 -0.002288 0.143005 -0.120946 -0.054922 -0.049206 0.104128 8.636487 4.671294 0.735903 -1.439896 9.817385 0.003507 11.420782 -0.002529 23 C 4.500070 2.262778 -0.010285 0.635794 21.961190 0.24337088E+03 0.50292741E+04 7.356379 5.637660 -0.213716 1.999592 0.998986 22.128859 62.857608 0.605214 0.489734 -1.005631 -0.034096 -0.059581 -0.002398 0.068689 -0.041278 0.055572 -0.028242 0.083265 -0.049482 -0.054418 -0.045634 0.100052 8.377681 7.150954 2.551736 -2.144802 10.642942 0.686184 7.339147 0.000774 24 C 2.325798 5.239391 7.916583 0.488690 23.060886 0.27673737E+03 0.58593190E+04 7.343451 5.868103 0.193683 2.117417 0.999418 23.046870 64.588137 0.619966 0.466615 -1.025879 -0.056785 0.033953 0.073764 0.099088 0.054084 -0.033447 -0.048807 -0.162490 -0.148615 -0.087118 -0.052227 0.139345 8.106563 10.480988 -1.951542 2.028921 5.622217 0.602606 8.216485 0.050786 25 C 4.064236 1.121037 7.162833 0.056467 25.997656 0.39220120E+03 0.91021120E+04 8.018947 6.934562 -0.379963 1.885278 0.997295 28.159882 83.870798 0.574001 0.459791 -1.024949 0.022987 -0.016425 -0.019977 0.034601 0.028368 0.003922 -0.011216 0.034716 -0.223122 -0.076114 0.005640 0.070474 8.451669 6.246828 -2.417153 -0.326477 9.673150 0.700014 9.435029 0.009157 26 C 4.272230 0.573829 8.429368 -0.068585 34.824486 0.48681442E+03 0.11746182E+05 9.331614 7.421933 -0.140222 1.956602 0.998819 28.380544 82.037223 0.598234 0.424328 -1.061648 0.021307 -0.026035 -0.018533 0.038410 0.008842 0.006559 -0.020101 -0.003114 -0.033689 -0.027527 0.006416 0.021110 10.515660 6.901828 -3.332740 -1.307279 12.076526 2.440101 12.568625 0.022188 27 C 4.834974 9.171400 8.504303 -0.079630 29.993874 0.43725576E+03 0.10382949E+05 8.633503 7.177859 -0.162356 1.932139 0.999108 29.534770 87.746753 0.583761 0.441861 -1.039622 -0.000543 0.002587 -0.011362 0.011665 0.045701 0.019947 -0.005218 0.065553 -0.069693 -0.051749 -0.018671 0.070419 9.387408 6.817470 -3.518943 -1.352382 11.867426 1.562551 9.477327 -0.001054 28 C 5.236969 8.546301 7.334741 -0.064488 34.596834 0.47561050E+03 0.11382657E+05 9.274355 7.307864 0.038511 2.016902 0.999310 27.930680 79.798000 0.607789 0.421076 -1.066176 -0.017972 0.032303 0.017737 0.041001 0.020282 -0.006523 -0.003169 0.026278 0.021721 -0.027789 0.004060 0.023729 10.627799 7.912915 -4.978061 -0.934805 14.582092 0.767031 9.388391 0.027491 29 C 5.017783 9.185203 6.118161 0.046751 25.221922 0.37217263E+03 0.84571446E+04 7.605506 6.576831 -0.007181 2.001034 0.999243 27.252395 78.252183 0.618453 0.435833 -1.047068 -0.015300 0.026659 0.002205 0.030816 0.051929 -0.012746 0.035165 0.062947 -0.015836 -0.077105 0.013093 0.064012 7.965671 6.427176 -2.868195 -0.274072 9.217596 0.064999 8.252241 0.009123 30 C 3.876078 1.350765 9.637132 0.616855 23.547880 0.24836250E+03 0.51432158E+04 7.564240 5.624598 -0.203802 1.993521 0.999057 22.250147 62.656541 0.619198 0.477670 -1.014937 -0.015056 0.036391 0.057364 0.069581 -0.002035 0.042418 0.002288 0.143008 -0.120954 -0.054923 -0.049208 0.104131 8.636465 4.671284 -0.735901 -1.439892 9.817364 -0.003508 11.420746 -0.002517 31 C 5.892435 7.192578 7.356780 0.635795 21.961299 0.24337217E+03 0.50293097E+04 7.356415 5.637684 -0.213721 1.999588 0.998986 22.128946 62.858007 0.605211 0.489736 -1.005630 0.034096 -0.059582 0.002399 0.068690 0.041282 0.055576 0.028244 0.083272 -0.049484 -0.054422 -0.045637 0.100060 8.377725 7.150990 -2.551755 -2.144815 10.643005 -0.686183 7.339181 0.000772 32 C -1.750683 0.309591 14.122902 0.488681 23.060957 0.27673840E+03 0.58593444E+04 7.343450 5.868101 0.193685 2.117418 0.999418 23.046928 64.588251 0.619968 0.466613 -1.025880 0.056779 0.033953 -0.073770 0.099089 -0.054084 -0.033447 0.048806 -0.162488 -0.148616 -0.087118 -0.052226 0.139344 8.106563 10.480992 1.951544 2.028919 5.622216 -0.602606 8.216481 0.050775 33 C -0.844459 3.808763 14.509328 0.056476 25.998091 0.39220991E+03 0.91023748E+04 8.019076 6.934675 -0.380010 1.885257 0.997296 28.160255 83.872491 0.573991 0.459796 -1.024945 0.022988 0.016425 -0.019982 0.034605 -0.028371 0.003920 0.011213 0.034720 -0.223155 -0.076123 0.005640 0.070483 8.451803 6.246926 2.417184 -0.326487 9.673289 -0.700037 9.435195 0.009168 34 C 1.530325 4.355971 1.082873 -0.068585 34.824289 0.48681138E+03 0.11746086E+05 9.331561 7.421896 -0.140213 1.956608 0.998819 28.380446 82.036755 0.598237 0.424327 -1.061649 0.021307 0.026036 -0.018530 0.038409 -0.008844 0.006560 0.020099 -0.003109 -0.033716 -0.027531 0.006421 0.021109 10.515597 6.901787 3.332710 -1.307272 12.076429 -2.440081 12.568574 0.022187 35 C 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9.648551 7.297139 0.494454 2.214202 0.996868 27.294895 71.279435 0.709707 0.356435 -1.144578 0.038193 -0.056847 -0.030632 0.075024 -0.003124 0.014874 0.029379 0.068736 -0.021059 -0.051992 0.009117 0.042875 11.254606 6.079841 -0.553643 -1.530683 8.294469 4.615772 19.389510 0.113255 66 O 0.952630 2.326866 2.152082 -0.576838 37.048936 0.56286669E+03 0.13667520E+05 8.765709 7.336048 0.486386 2.199587 0.997809 27.911419 73.392533 0.703513 0.358550 -1.140980 -0.039414 0.048479 0.006046 0.062771 0.005885 0.024791 0.027927 -0.003124 -0.140476 -0.062066 0.017363 0.044704 9.584610 5.957958 0.663023 -0.067932 16.056897 0.824421 6.738977 0.101039 67 O 2.986578 8.291924 1.044231 -0.553741 36.220147 0.55561240E+03 0.13472621E+05 8.696501 7.338094 0.283309 2.144394 0.996221 27.617191 73.008766 0.695024 0.363434 -1.135023 0.027265 -0.038619 -0.036560 0.059762 -0.017262 0.010177 0.014128 0.018227 0.043657 -0.033120 0.012047 0.021072 9.411321 6.719970 -1.128672 -1.400381 11.846638 4.474978 9.667354 0.123398 68 O 1.634023 7.947824 13.696952 -0.600877 37.614076 0.56947594E+03 0.13878268E+05 8.880843 7.381789 0.324785 2.150479 0.996176 28.005799 73.945679 0.700434 0.358822 -1.139954 -0.022608 -0.009631 0.050777 0.056411 -0.021165 0.001755 -0.031717 0.083483 0.051417 -0.066547 0.023362 0.043185 9.903375 11.291546 3.337315 -4.441062 8.917153 -2.579818 9.501425 0.047019 69 O 2.583271 4.446680 5.677812 -0.447091 30.755017 0.45718028E+03 0.10537610E+05 7.732362 6.611373 0.448743 2.216294 0.998554 25.948731 66.451980 0.741181 0.358531 -1.141126 0.060573 -0.015906 -0.000072 0.062627 0.027357 0.036994 -0.016345 -0.042395 0.034603 -0.062456 0.028461 0.033995 8.343364 8.254981 -0.285098 3.688449 5.881370 0.361658 10.893741 0.160002 70 O 4.343813 4.318505 7.046464 -0.444976 34.694913 0.52669685E+03 0.12606132E+05 8.539611 7.223130 0.224323 2.143747 0.996405 26.537807 69.775135 0.688912 0.371468 -1.128462 -0.016125 -0.009677 -0.066178 0.068799 -0.001490 0.016181 -0.020622 0.002320 -0.121585 -0.050133 0.018936 0.031196 9.478637 14.335043 -2.393807 2.452297 7.638646 -0.640326 6.462221 0.185381 71 O 1.742691 9.097453 3.964316 -0.549382 42.820817 0.56020131E+03 0.13564003E+05 9.648415 7.297050 0.494471 2.214213 0.996868 27.294521 71.278231 0.709709 0.356436 -1.144577 -0.038192 -0.056845 0.030635 0.075023 0.003117 0.014868 -0.029366 0.068697 -0.021061 -0.051965 0.009110 0.042855 11.254434 6.079765 0.553633 -1.530653 8.294355 -4.615692 19.389184 0.113291 72 O 1.789275 7.256666 5.194413 -0.576827 37.048629 0.56286103E+03 0.13667355E+05 8.765692 7.336037 0.486360 2.199582 0.997809 27.911204 73.392023 0.703509 0.358553 -1.140977 0.039414 0.048479 -0.006043 0.062771 -0.005885 0.024787 -0.027930 -0.003124 -0.140436 -0.062055 0.017356 0.044700 9.584592 5.957950 -0.663024 -0.067932 16.056866 -0.824404 6.738960 0.101072 73 O -0.244673 3.362124 6.302264 -0.553750 36.220569 0.55562013E+03 0.13472846E+05 8.696525 7.338109 0.283314 2.144393 0.996221 27.617474 73.009450 0.695029 0.363431 -1.135026 -0.027267 -0.038613 0.036559 0.059758 0.017280 0.010193 -0.014142 0.018234 0.043662 -0.033148 0.012062 0.021086 9.411349 6.719984 1.128674 -1.400387 11.846675 -4.475000 9.667389 0.123368 74 O -1.058908 3.018024 8.342533 -0.600882 37.614430 0.56948219E+03 0.13878454E+05 8.880875 7.381810 0.324780 2.150477 0.996176 28.005998 73.946216 0.700436 0.358820 -1.139956 0.022607 -0.009627 -0.050779 0.056411 0.021164 0.001757 0.031729 0.083500 0.051412 -0.066561 0.023366 0.043195 9.903413 11.291590 -3.337331 -4.441088 8.917184 2.579833 9.501465 0.047008 75 O 0.158634 9.376480 1.668683 -0.447096 30.755253 0.45718489E+03 0.10537733E+05 7.732352 6.611366 0.448784 2.216303 0.998554 25.949013 66.452557 0.741189 0.358527 -1.141131 -0.060567 -0.015901 0.000065 0.062620 -0.027366 0.037016 0.016352 -0.042393 0.034612 -0.062481 0.028464 0.034017 8.343352 8.254973 0.285099 3.688442 5.881363 -0.361657 10.893721 0.159986 76 O 6.048692 9.248305 0.300031 -0.444973 34.694759 0.52669367E+03 0.12606065E+05 8.539695 7.223199 0.224247 2.143725 0.996405 26.537481 69.774797 0.688894 0.371477 -1.128453 0.016118 -0.009681 0.066187 0.068806 0.001491 0.016165 0.020608 0.002303 -0.121512 -0.050099 0.018924 0.031175 9.478734 14.335199 2.393837 2.452327 7.638721 0.640332 6.462283 0.185380 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 3.955536 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= 1928 The rms potential error without charges in kcal/mol is= 3.69657 The rms potential error with partial charges in kcal/mol is= 1.33836 The RRMSE value at monopole order= 0.36205 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.32417 The RRMSE value at monopole order with cloud penetration is= 0.35821 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.72345 The RRMSE value at dipole order= 0.19571 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.70192 The RRMSE value at dipole order with cloud penetration= 0.18989 ****************************************************** 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.