52 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 9.659000 0.000000 0.000000 }, { 0.000000 11.718000 0.000000 }, { -1.963501 0.000000 12.123020 }] Gd 6.278596 5.685574 8.106057 1.919892 Gd 5.264652 11.544574 10.078473 1.919889 Gd 1.416903 6.032426 4.016963 1.919891 Gd 2.430847 0.173426 2.044547 1.919889 C 6.354098 2.470154 8.561277 0.527218 C 5.229281 2.983403 9.494749 0.537674 C -0.467466 5.853141 6.637353 0.544508 C 3.796360 5.085612 6.062722 0.542787 C 5.189150 8.329154 9.623253 0.527218 C 6.313967 8.842403 8.689781 0.537676 C 2.351714 -0.005859 11.547177 0.544508 C 0.051389 10.944612 -0.001212 0.542784 C 1.341401 9.247846 3.561743 0.527218 C 2.466218 8.734597 2.628271 0.537675 C 8.162965 5.864859 5.485667 0.544507 C 3.899139 6.632388 6.060298 0.542788 C 2.506349 3.388846 2.499767 0.527215 C 1.381532 2.875597 3.433239 0.537672 C 5.343785 0.005859 0.575843 0.544509 C 9.607611 0.773388 0.001212 0.542784 O 7.021385 3.347833 7.953913 -0.502656 O 6.517886 1.233905 8.498237 -0.500748 O 5.121145 4.224339 9.625678 -0.513160 O 4.503446 2.119786 10.034224 -0.507730 O -0.939724 5.712525 7.793890 -0.506163 O 0.726213 5.997272 6.334278 -0.511372 O 4.533755 4.476276 6.865266 -0.515578 O 2.991730 4.570020 5.263815 -0.514674 O 4.521864 9.206833 10.230617 -0.502654 O 5.025362 7.092905 9.686293 -0.500747 O 6.422104 10.083339 8.558852 -0.513159 O 7.039803 7.978786 8.150306 -0.507729 O 2.823973 11.571525 10.390640 -0.506166 O 1.158035 0.138272 11.850252 -0.511373 O 7.009494 10.335276 11.319264 -0.515575 O 0.856020 10.429020 0.797695 -0.514670 O 0.674114 8.370167 4.169107 -0.502655 O 1.177613 10.484095 3.624783 -0.500747 O 2.574354 7.493661 2.497342 -0.513159 O 3.192053 9.598214 2.088796 -0.507729 O 8.635223 6.005475 4.329130 -0.506162 O 6.969286 5.720728 5.788742 -0.511372 O 3.161744 7.241724 5.257754 -0.515578 O 4.703769 7.147980 6.859205 -0.514675 O 3.173635 2.511167 1.892403 -0.502655 O 2.670137 4.625095 2.436727 -0.500747 O 1.273395 1.634661 3.564168 -0.513159 O 0.655696 3.739214 3.972714 -0.507729 O 4.871526 0.146475 1.732380 -0.506167 O 6.537464 11.579728 0.272768 -0.511373 O 0.686005 1.382724 0.803756 -0.515575 O 6.839479 1.288980 11.325325 -0.514669 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 Gd 6.278596 5.685574 8.106057 1.919892 152.251146 0.37154385E+04 0.13348986E+06 19.165089 16.849584 1.877830 2.290487 0.996534 81.879946 201.662060 0.594933 0.286549 -1.307262 0.015058 -0.004732 0.032996 0.036577 -0.001729 0.105580 -0.000483 0.152473 0.329091 -0.131108 -0.048882 0.179989 21.776640 20.077116 0.110870 -1.418611 27.159465 -0.582285 18.093340 0.018642 2 Gd 5.264652 11.544574 10.078473 1.919889 152.251625 0.37154527E+04 0.13349051E+06 19.165135 16.849621 1.877821 2.290484 0.996534 81.880030 201.662418 0.594932 0.286550 -1.307262 -0.015061 -0.004732 -0.032997 0.036579 0.001728 0.105582 0.000484 0.152471 0.329091 -0.131106 -0.048885 0.179991 21.776695 20.077182 -0.110867 -1.418617 27.159509 0.582285 18.093393 0.018638 3 Gd 1.416903 6.032426 4.016963 1.919891 152.251220 0.37154408E+04 0.13348996E+06 19.165095 16.849589 1.877831 2.290487 0.996534 81.879970 201.662141 0.594933 0.286549 -1.307262 -0.015058 0.004733 -0.032995 0.036577 -0.001728 0.105580 -0.000485 0.152474 0.329092 -0.131108 -0.048882 0.179990 21.776647 20.077114 0.110862 -1.418612 27.159478 -0.582272 18.093349 0.018644 4 Gd 2.430847 0.173426 2.044547 1.919889 152.251640 0.37154529E+04 0.13349052E+06 19.165134 16.849620 1.877826 2.290485 0.996534 81.880040 201.662434 0.594933 0.286550 -1.307262 0.015061 0.004731 0.032997 0.036579 0.001729 0.105582 0.000483 0.152472 0.329093 -0.131107 -0.048884 0.179991 21.776695 20.077183 -0.110867 -1.418616 27.159511 0.582290 18.093389 0.018640 5 C 6.354098 2.470154 8.561277 0.527218 25.032099 0.27533833E+03 0.57961908E+04 7.688151 5.813633 0.018504 2.059108 0.999273 22.576101 62.166796 0.632077 0.460320 -1.034008 0.102847 -0.044870 -0.085294 0.140946 -0.011281 0.098081 0.019046 0.142923 0.200159 -0.111780 -0.039944 0.151725 8.915970 6.698393 0.442454 -2.182162 12.922771 -2.613085 7.126745 0.042232 6 C 5.229281 2.983403 9.494749 0.537674 24.913666 0.27371036E+03 0.57594020E+04 7.692921 5.813480 -0.054783 2.037299 0.999248 22.547500 62.286807 0.628648 0.463034 -1.031411 -0.103391 0.045886 0.083328 0.140495 -0.023138 0.095809 0.007095 0.130538 0.216283 -0.109755 -0.039403 0.149158 8.926061 6.888624 0.700262 -2.173923 12.965012 -2.410388 6.924548 0.045175 7 C -0.467466 5.853141 6.637353 0.544508 23.891425 0.25762439E+03 0.53326406E+04 7.473082 5.634724 0.275150 2.159326 0.999662 21.858881 59.641438 0.640267 0.462157 -1.033219 0.088478 -0.000846 0.101160 0.134397 -0.019180 0.025890 0.018559 -0.236024 -0.214829 -0.106057 -0.050505 0.156563 8.708927 12.646336 0.664886 -2.578349 4.278729 -0.465319 9.201717 0.045706 8 C 3.796360 5.085612 6.062722 0.542787 24.147350 0.25635343E+03 0.53024235E+04 7.492798 5.597503 0.158942 2.115135 0.999499 22.019433 60.155416 0.646086 0.458333 -1.034850 -0.009191 -0.130791 0.000759 0.131115 -0.005212 -0.129597 0.007212 0.076170 0.077871 -0.104103 -0.051400 0.155503 8.731307 9.410523 0.113022 4.674076 8.350918 -0.101793 8.432479 0.046619 9 C 5.189150 8.329154 9.623253 0.527218 25.032081 0.27533802E+03 0.57961831E+04 7.688152 5.813633 0.018497 2.059106 0.999273 22.576079 62.166741 0.632077 0.460321 -1.034008 -0.102846 -0.044869 0.085292 0.140944 0.011282 0.098080 -0.019047 0.142922 0.200159 -0.111780 -0.039942 0.151723 8.915971 6.698392 -0.442452 -2.182160 12.922777 2.613085 7.126744 0.042234 10 C 6.313967 8.842403 8.689781 0.537676 24.913607 0.27370966E+03 0.57593846E+04 7.692917 5.813478 -0.054788 2.037299 0.999248 22.547462 62.286721 0.628647 0.463034 -1.031411 0.103389 0.045886 -0.083327 0.140493 0.023138 0.095808 -0.007095 0.130539 0.216281 -0.109755 -0.039401 0.149156 8.926056 6.888622 -0.700259 -2.173922 12.965003 2.410385 6.924544 0.045177 11 C 2.351714 -0.005859 11.547177 0.544508 23.891338 0.25762321E+03 0.53326113E+04 7.473076 5.634719 0.275145 2.159325 0.999662 21.858814 59.641271 0.640266 0.462158 -1.033218 -0.088476 -0.000846 -0.101159 0.134394 0.019180 0.025891 -0.018559 -0.236022 -0.214827 -0.106058 -0.050503 0.156561 8.708922 12.646335 -0.664886 -2.578352 4.278726 0.465319 9.201704 0.045697 12 C 0.051389 10.944612 -0.001212 0.542784 24.147560 0.25635604E+03 0.53024893E+04 7.492821 5.597518 0.158949 2.115135 0.999499 22.019581 60.155832 0.646087 0.458330 -1.034852 0.009192 -0.130799 -0.000759 0.131123 0.005213 -0.129598 -0.007212 0.076179 0.077881 -0.104101 -0.051407 0.155507 8.731335 9.410555 -0.113017 4.674092 8.350948 0.101800 8.432503 0.046642 13 C 1.341401 9.247846 3.561743 0.527218 25.032019 0.27533730E+03 0.57961644E+04 7.688144 5.813629 0.018500 2.059107 0.999273 22.576041 62.166634 0.632077 0.460321 -1.034007 -0.102844 0.044869 0.085291 0.140943 -0.011282 0.098079 0.019047 0.142923 0.200158 -0.111781 -0.039941 0.151722 8.915961 6.698386 0.442454 -2.182158 12.922762 -2.613082 7.126737 0.042234 14 C 2.466218 8.734597 2.628271 0.537675 24.913578 0.27370925E+03 0.57593733E+04 7.692911 5.813474 -0.054788 2.037299 0.999248 22.547433 62.286607 0.628647 0.463034 -1.031411 0.103388 -0.045885 -0.083325 0.140491 -0.023139 0.095806 0.007095 0.130539 0.216282 -0.109756 -0.039399 0.149155 8.926049 6.888614 0.700260 -2.173919 12.964996 -2.410383 6.924537 0.045176 15 C 8.162965 5.864859 5.485667 0.544507 23.891426 0.25762444E+03 0.53326416E+04 7.473081 5.634723 0.275151 2.159326 0.999662 21.858879 59.641419 0.640267 0.462157 -1.033219 -0.088478 0.000846 -0.101160 0.134397 -0.019180 0.025890 0.018559 -0.236024 -0.214829 -0.106057 -0.050505 0.156562 8.708926 12.646333 0.664885 -2.578347 4.278729 -0.465319 9.201716 0.045706 16 C 3.899139 6.632388 6.060298 0.542788 24.147326 0.25635315E+03 0.53024162E+04 7.492793 5.597499 0.158942 2.115135 0.999499 22.019420 60.155369 0.646086 0.458333 -1.034851 0.009191 0.130791 -0.000759 0.131115 -0.005212 -0.129596 0.007212 0.076170 0.077871 -0.104103 -0.051400 0.155503 8.731300 9.410516 0.113022 4.674071 8.350913 -0.101793 8.432472 0.046619 17 C 2.506349 3.388846 2.499767 0.527215 25.032237 0.27533999E+03 0.57962340E+04 7.688171 5.813645 0.018499 2.059105 0.999273 22.576192 62.167075 0.632078 0.460319 -1.034009 0.102851 0.044872 -0.085296 0.140951 0.011280 0.098085 -0.019046 0.142921 0.200161 -0.111780 -0.039949 0.151728 8.915994 6.698409 -0.442454 -2.182168 12.922810 2.613095 7.126764 0.042233 18 C 1.381532 2.875597 3.433239 0.537672 24.913764 0.27371169E+03 0.57594364E+04 7.692934 5.813489 -0.054784 2.037298 0.999248 22.547570 62.287017 0.628648 0.463033 -1.031412 -0.103394 -0.045888 0.083331 0.140500 0.023136 0.095813 -0.007094 0.130538 0.216284 -0.109754 -0.039407 0.149161 8.926076 6.888639 -0.700260 -2.173930 12.965029 2.410392 6.924561 0.045176 19 C 5.343785 0.005859 0.575843 0.544509 23.891340 0.25762322E+03 0.53326117E+04 7.473076 5.634719 0.275144 2.159325 0.999662 21.858816 59.641279 0.640266 0.462158 -1.033218 0.088476 0.000845 0.101159 0.134394 0.019180 0.025891 -0.018559 -0.236022 -0.214827 -0.106058 -0.050503 0.156562 8.708922 12.646336 -0.664887 -2.578353 4.278726 0.465319 9.201704 0.045697 20 C 9.607611 0.773388 0.001212 0.542784 24.147565 0.25635606E+03 0.53024900E+04 7.492823 5.597518 0.158949 2.115135 0.999499 22.019583 60.155842 0.646087 0.458330 -1.034852 -0.009192 0.130798 0.000759 0.131123 0.005213 -0.129598 -0.007212 0.076180 0.077881 -0.104101 -0.051407 0.155507 8.731337 9.410558 -0.113017 4.674094 8.350948 0.101800 8.432506 0.046643 21 O 7.021385 3.347833 7.953913 -0.502656 31.971832 0.43239253E+03 0.98221385E+04 7.912336 6.361863 0.528579 2.228754 0.998756 26.409844 67.003552 0.768169 0.351012 -1.147915 0.044902 -0.109062 -0.034375 0.122851 0.022500 0.032939 -0.025149 0.024712 0.012056 -0.054371 0.014096 0.040275 9.182019 7.551962 2.779776 -2.299459 12.126040 -4.261724 7.868054 0.117283 22 O 6.517886 1.233905 8.498237 -0.500748 30.142281 0.41217589E+03 0.92574569E+04 7.592285 6.204268 0.546669 2.239059 0.998537 26.225862 66.300603 0.778695 0.350211 -1.147829 0.088923 0.044096 -0.071305 0.122214 -0.003275 0.045648 0.000774 -0.065897 0.003532 -0.065118 0.031333 0.033784 8.653336 5.196200 -0.478288 -0.300712 14.607144 -1.449425 6.156664 0.093275 23 O 5.121145 4.224339 9.625678 -0.513160 31.268166 0.42588624E+03 0.96465335E+04 7.800896 6.318679 0.510343 2.225610 0.998280 26.421774 67.137044 0.769198 0.351553 -1.146427 -0.091290 -0.047897 0.069791 0.124495 -0.003077 0.045416 -0.000120 -0.060595 -0.002042 -0.063098 0.029461 0.033637 8.958297 5.282504 -0.256039 -0.307053 15.316065 -1.477513 6.276321 0.086844 24 O 4.503446 2.119786 10.034224 -0.507730 32.652227 0.44092285E+03 0.10069806E+05 8.043647 6.441523 0.497774 2.219830 0.998691 26.454088 67.402275 0.759979 0.352895 -1.145827 -0.042230 0.111195 0.030744 0.122853 0.021535 0.037390 -0.022680 0.024573 0.023840 -0.054697 0.009166 0.045531 9.346736 8.169472 3.109663 -2.320066 12.137834 -4.182550 7.732901 0.106677 25 O -0.939724 5.712525 7.793890 -0.506163 27.744677 0.39506074E+03 0.87752528E+04 7.137466 6.044152 0.569174 2.246926 0.998389 26.135992 65.605218 0.795192 0.346767 -1.151222 0.109171 0.003674 -0.005432 0.109368 -0.002248 -0.042488 0.001015 -0.089179 -0.014338 -0.069930 0.022757 0.047172 7.888516 8.488654 0.349992 -3.355997 5.181171 -0.601196 9.995724 0.109667 26 O 0.726213 5.997272 6.334278 -0.511372 33.855939 0.44992027E+03 0.10323703E+05 8.252983 6.521573 0.503704 2.225363 0.998468 26.390126 67.320616 0.753019 0.354487 -1.144938 -0.015661 0.000369 0.110347 0.111453 -0.001735 -0.025645 0.003430 -0.054052 -0.160537 -0.063910 0.009883 0.054027 9.757196 16.740005 0.816650 -3.491102 5.305130 -0.269766 7.226455 0.085421 27 O 4.533755 4.476276 6.865266 -0.515578 33.843663 0.46512709E+03 0.10758928E+05 8.243157 6.636456 0.519671 2.226632 0.998637 26.599428 68.071155 0.745722 0.355085 -1.144750 -0.066476 -0.067126 -0.054806 0.109218 -0.022949 -0.025512 -0.019017 0.077409 0.089467 -0.066705 0.014197 0.052509 9.503622 10.357391 -2.287985 5.005083 7.751368 -2.985605 10.402107 0.094240 28 O 2.991730 4.570020 5.263815 -0.514674 34.703093 0.47539669E+03 0.11058367E+05 8.400007 6.722844 0.493019 2.216858 0.998772 26.687695 68.523145 0.738567 0.356518 -1.143424 0.051351 -0.077045 0.056584 0.108511 0.018096 -0.026496 0.020640 0.085792 0.081132 -0.067327 0.012581 0.054745 9.756288 10.988814 2.167387 5.422334 7.461528 2.737894 10.818522 0.092986 29 O 4.521864 9.206833 10.230617 -0.502654 31.971690 0.43239019E+03 0.98220717E+04 7.912312 6.361845 0.528577 2.228754 0.998756 26.409791 67.003367 0.768170 0.351012 -1.147915 -0.044903 -0.109063 0.034375 0.122852 -0.022498 0.032937 0.025147 0.024713 0.012056 -0.054367 0.014094 0.040273 9.181989 7.551938 -2.779764 -2.299449 12.126001 4.261709 7.868029 0.117283 30 O 5.025362 7.092905 9.686293 -0.500747 30.142153 0.41217377E+03 0.92573966E+04 7.592260 6.204249 0.546668 2.239059 0.998537 26.225825 66.300444 0.778696 0.350211 -1.147830 -0.088923 0.044096 0.071306 0.122214 0.003276 0.045646 -0.000775 -0.065895 0.003534 -0.065115 0.031332 0.033782 8.653306 5.196184 0.478289 -0.300710 14.607092 1.449416 6.156642 0.093278 31 O 6.422104 10.083339 8.558852 -0.513159 31.268214 0.42588704E+03 0.96465576E+04 7.800912 6.318691 0.510340 2.225610 0.998280 26.421754 67.137043 0.769196 0.351553 -1.146426 0.091291 -0.047897 -0.069792 0.124495 0.003077 0.045415 0.000120 -0.060593 -0.002041 -0.063097 0.029460 0.033637 8.958317 5.282514 0.256041 -0.307054 15.316100 1.477518 6.276336 0.086847 32 O 7.039803 7.978786 8.150306 -0.507729 32.652234 0.44092307E+03 0.10069814E+05 8.043654 6.441530 0.497772 2.219830 0.998691 26.454063 67.402236 0.759978 0.352896 -1.145826 0.042231 0.111195 -0.030745 0.122853 -0.021534 0.037388 0.022679 0.024574 0.023840 -0.054695 0.009165 0.045530 9.346745 8.169479 -3.109668 -2.320069 12.137849 4.182554 7.732907 0.106683 33 O 2.823973 11.571525 10.390640 -0.506166 27.744693 0.39506105E+03 0.87752619E+04 7.137474 6.044158 0.569173 2.246926 0.998389 26.135973 65.605189 0.795191 0.346768 -1.151221 -0.109172 0.003674 0.005431 0.109368 0.002248 -0.042487 -0.001015 -0.089178 -0.014334 -0.069929 0.022758 0.047171 7.888525 8.488673 -0.349992 -3.356004 5.181174 0.601197 9.995729 0.109647 34 O 1.158035 0.138272 11.850252 -0.511373 33.855936 0.44992009E+03 0.10323700E+05 8.252993 6.521579 0.503698 2.225361 0.998468 26.390079 67.320534 0.753017 0.354488 -1.144938 0.015659 0.000369 -0.110349 0.111455 0.001735 -0.025641 -0.003430 -0.054048 -0.160528 -0.063905 0.009881 0.054024 9.757210 16.740034 -0.816652 -3.491107 5.305134 0.269768 7.226463 0.085412 35 O 7.009494 10.335276 11.319264 -0.515575 33.843879 0.46513034E+03 0.10759021E+05 8.243179 6.636470 0.519667 2.226629 0.998638 26.599562 68.071532 0.745722 0.355084 -1.144751 0.066477 -0.067120 0.054807 0.109216 0.022951 -0.025512 0.019019 0.077429 0.089487 -0.066718 0.014202 0.052516 9.503650 10.357420 2.287995 5.005101 7.751393 2.985620 10.402139 0.094263 36 O 0.856020 10.429020 0.797695 -0.514670 34.703269 0.47539956E+03 0.11058449E+05 8.400026 6.722859 0.493016 2.216855 0.998772 26.687795 68.523435 0.738567 0.356517 -1.143424 -0.051353 -0.077041 -0.056585 0.108509 -0.018096 -0.026497 -0.020640 0.085806 0.081146 -0.067334 0.012583 0.054751 9.756312 10.988847 -2.167391 5.422351 7.461545 -2.737898 10.818545 0.093012 37 O 0.674114 8.370167 4.169107 -0.502655 31.971700 0.43239043E+03 0.98220796E+04 7.912321 6.361852 0.528578 2.228755 0.998756 26.409759 67.003316 0.768168 0.351012 -1.147914 -0.044905 0.109063 0.034377 0.122853 0.022497 0.032935 -0.025147 0.024716 0.012055 -0.054365 0.014093 0.040272 9.182001 7.551947 2.779769 -2.299453 12.126017 -4.261714 7.868038 0.117285 38 O 1.177613 10.484095 3.624783 -0.500747 30.142190 0.41217439E+03 0.92574151E+04 7.592274 6.204260 0.546668 2.239060 0.998537 26.225802 66.300430 0.778695 0.350211 -1.147829 -0.088924 -0.044095 0.071307 0.122215 -0.003276 0.045644 0.000776 -0.065894 0.003534 -0.065113 0.031332 0.033781 8.653323 5.196193 -0.478286 -0.300711 14.607121 -1.449422 6.156655 0.093279 39 O 2.574354 7.493661 2.497342 -0.513159 31.268024 0.42588396E+03 0.96464687E+04 7.800874 6.318663 0.510344 2.225612 0.998280 26.421706 67.136819 0.769199 0.351553 -1.146427 0.091292 0.047896 -0.069792 0.124496 -0.003078 0.045412 -0.000119 -0.060592 -0.002043 -0.063093 0.029459 0.033635 8.958270 5.282490 -0.256039 -0.307051 15.316017 -1.477505 6.276303 0.086847 40 O 3.192053 9.598214 2.088796 -0.507729 32.652036 0.44091986E+03 0.10069721E+05 8.043619 6.441504 0.497776 2.219832 0.998691 26.453997 67.401985 0.759980 0.352896 -1.145827 0.042232 -0.111195 -0.030746 0.122854 0.021532 0.037386 -0.022678 0.024576 0.023840 -0.054692 0.009163 0.045528 9.346701 8.169443 3.109650 -2.320055 12.137788 -4.182531 7.732873 0.106679 41 O 8.635223 6.005475 4.329130 -0.506162 27.744601 0.39505946E+03 0.87752165E+04 7.137450 6.044140 0.569176 2.246927 0.998389 26.135974 65.605126 0.795194 0.346767 -1.151222 -0.109171 -0.003674 0.005432 0.109368 -0.002248 -0.042488 0.001015 -0.089178 -0.014338 -0.069929 0.022757 0.047172 7.888497 8.488630 0.349989 -3.355986 5.181160 -0.601194 9.995701 0.109666 42 O 6.969286 5.720728 5.788742 -0.511372 33.855888 0.44991953E+03 0.10323682E+05 8.252973 6.521566 0.503706 2.225363 0.998468 26.390115 67.320563 0.753019 0.354487 -1.144939 0.015661 -0.000369 -0.110347 0.111453 -0.001735 -0.025645 0.003430 -0.054052 -0.160536 -0.063909 0.009883 0.054027 9.757183 16.739981 0.816649 -3.491094 5.305124 -0.269766 7.226445 0.085422 43 O 3.161744 7.241724 5.257754 -0.515578 33.843657 0.46512704E+03 0.10758926E+05 8.243155 6.636455 0.519672 2.226632 0.998637 26.599431 68.071157 0.745722 0.355085 -1.144750 0.066476 0.067126 0.054806 0.109219 -0.022949 -0.025512 -0.019017 0.077409 0.089466 -0.066705 0.014197 0.052509 9.503619 10.357388 -2.287983 5.005081 7.751367 -2.985603 10.402103 0.094238 44 O 4.703769 7.147980 6.859205 -0.514675 34.703121 0.47539723E+03 0.11058383E+05 8.400012 6.722849 0.493019 2.216858 0.998772 26.687708 68.523193 0.738567 0.356518 -1.143424 -0.051351 0.077045 -0.056584 0.108511 0.018096 -0.026496 0.020640 0.085791 0.081131 -0.067326 0.012581 0.054745 9.756293 10.988821 2.167388 5.422337 7.461534 2.737894 10.818525 0.092984 45 O 3.173635 2.511167 1.892403 -0.502655 31.971947 0.43239420E+03 0.98221854E+04 7.912348 6.361870 0.528573 2.228750 0.998756 26.409922 67.003773 0.768169 0.351011 -1.147915 0.044899 0.109062 -0.034372 0.122849 -0.022503 0.032945 0.025151 0.024708 0.012060 -0.054377 0.014097 0.040280 9.182034 7.551972 -2.779780 -2.299463 12.126063 4.261735 7.868067 0.117281 46 O 2.670137 4.625095 2.436727 -0.500747 30.142319 0.41217645E+03 0.92574706E+04 7.592276 6.204261 0.546668 2.239057 0.998537 26.225949 66.300778 0.778697 0.350210 -1.147831 0.088920 -0.044099 -0.071303 0.122211 0.003273 0.045655 -0.000772 -0.065903 0.003527 -0.065126 0.031337 0.033789 8.653326 5.196194 0.478289 -0.300711 14.607128 1.449423 6.156655 0.093276 47 O 1.273395 1.634661 3.564168 -0.513159 31.268308 0.42588862E+03 0.96466004E+04 7.800915 6.318693 0.510344 2.225609 0.998280 26.421852 67.137279 0.769198 0.351552 -1.146427 -0.091287 0.047900 0.069790 0.124493 0.003074 0.045423 0.000122 -0.060601 -0.002042 -0.063107 0.029464 0.033642 8.958320 5.282516 0.256042 -0.307054 15.316105 1.477518 6.276338 0.086845 48 O 0.655696 3.739214 3.972714 -0.507729 32.652386 0.44092546E+03 0.10069881E+05 8.043670 6.441541 0.497772 2.219828 0.998691 26.454164 67.402518 0.759979 0.352895 -1.145827 -0.042228 -0.111195 0.030742 0.122852 -0.021538 0.037395 0.022682 0.024570 0.023840 -0.054704 0.009168 0.045536 9.346765 8.169497 -3.109676 -2.320077 12.137873 4.182566 7.732925 0.106681 49 O 4.871526 0.146475 1.732380 -0.506167 27.744734 0.39506177E+03 0.87752821E+04 7.137482 6.044165 0.569171 2.246925 0.998389 26.135986 65.605246 0.795190 0.346768 -1.151221 0.109171 -0.003674 -0.005431 0.109368 0.002248 -0.042487 -0.001014 -0.089178 -0.014335 -0.069929 0.022758 0.047171 7.888535 8.488684 -0.349995 -3.356009 5.181180 0.601198 9.995741 0.109647 50 O 6.537464 11.579728 0.272768 -0.511373 33.855931 0.44991999E+03 0.10323697E+05 8.252991 6.521578 0.503698 2.225361 0.998468 26.390079 67.320529 0.753017 0.354488 -1.144938 -0.015659 -0.000369 0.110349 0.111455 0.001735 -0.025641 -0.003430 -0.054048 -0.160528 -0.063905 0.009881 0.054024 9.757209 16.740033 -0.816652 -3.491108 5.305133 0.269767 7.226462 0.085411 51 O 0.686005 1.382724 0.803756 -0.515575 33.843897 0.46513055E+03 0.10759027E+05 8.243183 6.636473 0.519667 2.226629 0.998638 26.599560 68.071536 0.745722 0.355084 -1.144751 -0.066477 0.067120 -0.054807 0.109216 0.022952 -0.025512 0.019019 0.077429 0.089487 -0.066718 0.014202 0.052516 9.503656 10.357427 2.287997 5.005106 7.751395 2.985622 10.402146 0.094265 52 O 6.839479 1.288980 11.325325 -0.514669 34.703281 0.47539969E+03 0.11058453E+05 8.400029 6.722860 0.493015 2.216855 0.998772 26.687794 68.523437 0.738567 0.356517 -1.143424 0.051352 0.077041 0.056585 0.108509 -0.018096 -0.026497 -0.020640 0.085806 0.081146 -0.067334 0.012583 0.054751 9.756316 10.988852 -2.167393 5.422355 7.461546 -2.737900 10.818551 0.093013 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 3.939169 The total net atomic charge of the unit cell is -0.000003 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= 96980 The rms potential error without charges in kcal/mol is= 7.47896 The rms potential error with partial charges in kcal/mol is= 2.35537 The RRMSE value at monopole order= 0.31493 The rms potential error with partial charges and cloud penetration in kcal/mol is= 2.35660 The RRMSE value at monopole order with cloud penetration is= 0.31510 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.78407 The RRMSE value at dipole order= 0.10484 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.77424 The RRMSE value at dipole order with cloud penetration= 0.10352 ****************************************************** 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.