88 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 7.168000 0.000000 0.000000 }, { 0.000000 10.723000 0.000000 }, { 0.000000 -2.114144 17.024230 }] Tb 3.438776 5.667051 12.712503 2.085008 Tb 7.022776 7.246233 12.823842 2.085011 Tb 3.729224 2.941826 4.311556 2.084939 Tb 0.145224 1.362623 4.200388 2.085015 H 4.802560 4.513898 8.120558 0.137038 H 2.465792 7.756643 9.380351 0.130757 H 0.265216 0.892113 9.567617 0.407102 H 1.218560 10.513530 0.391557 0.137037 H 6.049792 5.156641 16.155994 0.130758 H 3.849216 1.298171 15.968728 0.407103 H 2.365440 4.094958 8.903672 0.137038 H 4.702208 0.852213 7.643879 0.130760 H 6.902784 7.716743 7.456613 0.407103 H 5.949440 -1.904674 16.632673 0.137038 H 1.118208 3.452215 0.868236 0.130756 H 3.318784 7.310685 1.055502 0.407102 C 5.358080 5.063249 10.656487 0.634074 C 6.326477 4.688732 9.562170 -0.040332 C 0.529715 4.600419 9.755224 -0.010852 C 1.242214 4.892572 11.046512 0.636203 C 5.800346 4.389614 8.309697 -0.110885 C 4.639846 8.218336 10.808854 0.674506 C 4.724429 -0.558984 9.138096 -0.035367 C 5.877043 0.082474 9.861626 0.602684 C 2.940314 8.545998 9.016543 -0.121469 C 4.096512 9.018726 9.648142 -0.030486 C 1.774080 7.850035 14.879858 0.634073 C 2.742477 8.224552 15.974175 -0.040324 C 4.113715 8.312865 15.781121 -0.010848 C 4.826214 8.020712 14.489833 0.636199 C 2.216346 10.637814 0.202418 -0.110888 C 1.055846 4.694948 14.727491 0.674503 C 1.140429 2.749268 16.398249 -0.035366 C 2.293043 2.107810 15.674719 0.602682 C 6.524314 4.367286 16.519802 -0.121467 C 0.512512 3.894558 15.888203 -0.030479 C 1.809920 3.545607 6.367743 0.634074 C 0.841523 3.920124 7.462060 -0.040326 C 6.638285 4.008437 7.269006 -0.010847 C 5.925786 3.716284 5.977718 0.636207 C 1.367654 4.219242 8.714533 -0.110886 C 2.528154 0.390520 6.215376 0.674501 C 2.443571 9.167840 7.886134 -0.035367 C 1.290957 8.526382 7.162604 0.602686 C 4.227686 0.062858 8.007687 -0.121466 C 3.071488 -0.409870 7.376088 -0.030481 C 5.393920 0.758821 2.144372 0.634064 C 4.425523 0.384304 1.050055 -0.040334 C 3.054285 0.295991 1.243109 -0.010851 C 2.341786 0.588144 2.534397 0.636212 C 4.951654 -2.028958 16.821812 -0.110883 C 6.112154 3.913908 2.296739 0.674513 C 6.027571 5.859588 0.625981 -0.035364 C 4.874957 6.501046 1.349511 0.602680 C 0.643686 4.241570 0.504428 -0.121468 C 6.655488 4.714298 1.136027 -0.030490 O 4.143104 4.973677 10.445216 -0.583571 O 5.806797 5.446787 11.781789 -0.736384 O 1.371238 6.121619 11.417130 -0.768043 O 1.817805 3.981759 11.657001 -0.552698 O 3.804774 7.632121 11.522850 -0.662114 O 5.887078 8.159317 10.953390 -0.676032 O 5.869875 0.268739 11.064388 -0.493938 O 6.838272 0.469758 9.065743 -0.485220 O 0.559104 7.939607 15.091129 -0.583573 O 2.222797 7.466497 13.754556 -0.736377 O 4.955238 6.791665 14.119215 -0.768042 O 5.401805 8.931525 13.879344 -0.552695 O 0.220774 5.281163 14.013495 -0.662109 O 2.303078 4.753967 14.582955 -0.676032 O 2.285875 1.921545 14.471957 -0.493929 O 3.254272 1.720526 16.470602 -0.485227 O 3.024896 3.635179 6.579014 -0.583569 O 1.361203 3.162069 5.242441 -0.736372 O 5.796762 2.487237 5.607100 -0.768041 O 5.350195 4.627097 5.367229 -0.552694 O 3.363226 0.976735 5.501380 -0.662087 O 1.280922 0.449539 6.070840 -0.676041 O 1.298125 8.340117 5.959842 -0.493937 O 0.329728 8.139098 7.958487 -0.485222 O 6.608896 0.669249 1.933101 -0.583571 O 4.945203 1.142359 3.269674 -0.736338 O 2.212762 1.817191 2.905015 -0.768074 O 1.766195 -0.322669 3.144886 -0.552687 O 6.947226 3.327693 3.010735 -0.662106 O 4.864922 3.854889 2.441275 -0.676022 O 4.882125 6.687311 2.552273 -0.493933 O 3.913728 6.888330 0.553628 -0.485222 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 Tb 3.438776 5.667051 12.712503 2.085008 108.809366 0.24583464E+04 0.79101861E+05 14.905073 13.212695 2.454058 2.516139 0.999782 72.903942 166.065094 0.714811 0.266300 -1.340827 0.012627 0.008430 0.043748 0.046308 -0.167720 0.112353 -0.065189 -0.195219 -0.127341 -0.204713 -0.054012 0.258725 16.838491 19.052621 2.894727 -3.692977 12.818351 0.791922 18.644503 0.000011 2 Tb 7.022776 7.246233 12.823842 2.085011 108.808648 0.24583267E+04 0.79101058E+05 14.904999 13.212634 2.454058 2.516140 0.999782 72.903822 166.064592 0.714814 0.266300 -1.340827 0.012627 -0.008430 -0.043752 0.046311 0.167721 -0.112354 -0.065188 -0.195218 -0.127345 -0.204714 -0.054012 0.258726 16.838402 19.052512 -2.894709 3.692951 12.818290 0.791924 18.644405 0.000011 3 Tb 3.729224 2.941826 4.311556 2.084939 108.823494 0.24587478E+04 0.79118290E+05 14.906559 13.213954 2.453517 2.515936 0.999780 72.907777 166.079480 0.714760 0.266307 -1.340813 -0.012675 -0.008382 -0.043739 0.046304 -0.167737 0.112396 -0.065252 -0.195159 -0.127261 -0.204724 -0.054047 0.258771 16.840205 19.054407 2.895299 -3.693396 12.819593 0.791872 18.646615 0.000012 4 Tb 0.145224 1.362623 4.200388 2.085015 108.808296 0.24583189E+04 0.79100744E+05 14.904968 13.212617 2.454060 2.516142 0.999782 72.903711 166.064250 0.714814 0.266300 -1.340827 -0.012618 0.008431 0.043755 0.046312 0.167725 -0.112367 -0.065196 -0.195200 -0.127350 -0.204718 -0.054017 0.258735 16.838354 19.052475 -2.894698 3.692927 12.818253 0.791870 18.644335 0.000012 5 H 4.802560 4.513898 8.120558 0.137038 1.215259 0.91858931E+01 0.93961322E+02 1.919709 1.796486 -1.408057 2.206874 0.993155 3.838080 11.203820 0.454487 1.317520 -0.699216 -0.044631 0.008262 -0.011052 0.046715 -0.006858 0.004489 0.001509 0.012582 -0.009332 -0.009506 -0.002213 0.011719 1.980821 2.692295 -0.043305 0.171042 1.529062 0.106095 1.721105 -0.000004 6 H 2.465792 7.756643 9.380351 0.130757 1.073814 0.80144604E+01 0.79917796E+02 1.824756 1.723550 -1.382852 2.228053 0.992341 3.863466 11.454070 0.441908 1.389967 -0.683985 -0.022104 -0.033673 0.019611 0.044800 0.007313 -0.001142 -0.005323 -0.012401 -0.012470 -0.008086 -0.005203 0.013289 1.871747 1.761287 0.386831 -0.079896 2.168701 -0.397944 1.685252 -0.000003 7 H 0.265216 0.892113 9.567617 0.407102 0.550440 0.35857867E+01 0.29484689E+02 1.236967 1.211413 -1.267846 2.457477 0.999862 2.294972 6.346403 0.485358 1.534729 -0.661796 0.026901 0.015025 0.011746 0.032976 0.010646 0.004247 0.002850 0.016009 -0.018163 -0.010417 -0.007025 0.017442 1.239584 1.403161 0.238478 0.092095 1.233809 0.078531 1.081783 -0.000003 8 H 1.218560 10.513530 0.391557 0.137037 1.215270 0.91859976E+01 0.93962536E+02 1.919708 1.796486 -1.408066 2.206868 0.993155 3.838090 11.203810 0.454491 1.317507 -0.699219 -0.044631 -0.008262 0.011051 0.046715 0.006858 -0.004490 0.001509 0.012583 -0.009334 -0.009506 -0.002214 0.011720 1.980820 2.692292 0.043305 -0.171041 1.529063 0.106096 1.721105 -0.000004 9 H 6.049792 5.156641 16.155994 0.130758 1.073813 0.80144427E+01 0.79917563E+02 1.824753 1.723547 -1.382855 2.228052 0.992341 3.863458 11.454036 0.441909 1.389966 -0.683985 -0.022104 0.033673 -0.019611 0.044800 -0.007313 0.001142 -0.005322 -0.012401 -0.012470 -0.008086 -0.005203 0.013289 1.871744 1.761285 -0.386830 0.079897 2.168699 -0.397944 1.685249 -0.000003 10 H 3.849216 1.298171 15.968728 0.407103 0.550438 0.35857727E+01 0.29484549E+02 1.236964 1.211412 -1.267850 2.457476 0.999862 2.294970 6.346398 0.485358 1.534730 -0.661796 0.026902 -0.015025 -0.011747 0.032976 -0.010646 -0.004247 0.002850 0.016009 -0.018164 -0.010417 -0.007025 0.017442 1.239582 1.403158 -0.238476 -0.092094 1.233807 0.078530 1.081781 -0.000003 11 H 2.365440 4.094958 8.903672 0.137038 1.215267 0.91859712E+01 0.93962214E+02 1.919706 1.796484 -1.408067 2.206868 0.993155 3.838091 11.203816 0.454491 1.317507 -0.699219 0.044631 -0.008262 0.011051 0.046715 -0.006858 0.004490 0.001509 0.012582 -0.009335 -0.009506 -0.002214 0.011720 1.980817 2.692288 -0.043305 0.171041 1.529061 0.106095 1.721103 -0.000004 12 H 4.702208 0.852213 7.643879 0.130760 1.073799 0.80143177E+01 0.79916063E+02 1.824744 1.723539 -1.382841 2.228060 0.992341 3.863437 11.453983 0.441908 1.389974 -0.683984 0.022104 0.033674 -0.019612 0.044801 0.007313 -0.001142 -0.005324 -0.012402 -0.012472 -0.008086 -0.005203 0.013290 1.871735 1.761277 0.386828 -0.079896 2.168687 -0.397939 1.685240 -0.000002 13 H 6.902784 7.716743 7.456613 0.407103 0.550445 0.35858285E+01 0.29485116E+02 1.236974 1.211420 -1.267849 2.457475 0.999862 2.294976 6.346422 0.485357 1.534728 -0.661796 -0.026901 -0.015025 -0.011746 0.032976 0.010646 0.004247 0.002850 0.016009 -0.018164 -0.010417 -0.007025 0.017442 1.239591 1.403170 0.238480 0.092095 1.233816 0.078531 1.081788 -0.000003 14 H 5.949440 -1.904674 16.632673 0.137038 1.215269 0.91859908E+01 0.93962479E+02 1.919710 1.796487 -1.408065 2.206869 0.993155 3.838092 11.203828 0.454490 1.317509 -0.699218 0.044631 0.008262 -0.011051 0.046715 0.006858 -0.004490 0.001509 0.012583 -0.009334 -0.009506 -0.002214 0.011720 1.980821 2.692294 0.043305 -0.171041 1.529063 0.106096 1.721106 -0.000004 15 H 1.118208 3.452215 0.868236 0.130756 1.073823 0.80145390E+01 0.79918713E+02 1.824760 1.723552 -1.382855 2.228050 0.992341 3.863477 11.454082 0.441911 1.389958 -0.683987 0.022104 -0.033673 0.019611 0.044800 -0.007313 0.001142 -0.005323 -0.012403 -0.012468 -0.008087 -0.005203 0.013289 1.871751 1.761293 -0.386833 0.079897 2.168705 -0.397945 1.685255 -0.000002 16 H 3.318784 7.310685 1.055502 0.407102 0.550438 0.35857723E+01 0.29484541E+02 1.236964 1.211411 -1.267847 2.457477 0.999862 2.294967 6.346386 0.485358 1.534729 -0.661796 -0.026902 0.015025 0.011746 0.032976 -0.010646 -0.004247 0.002850 0.016009 -0.018163 -0.010418 -0.007025 0.017442 1.239582 1.403158 -0.238477 -0.092094 1.233807 0.078530 1.081781 -0.000003 17 C 5.358080 5.063249 10.656487 0.634074 22.685762 0.23919954E+03 0.49123811E+04 7.423343 5.512284 -0.097537 2.028338 0.999228 22.110592 62.221776 0.626095 0.476359 -1.014549 -0.020085 0.007485 0.045301 0.050116 0.001760 0.048769 -0.071403 -0.160785 -0.109686 -0.110882 -0.020219 0.131101 8.727077 10.724539 -0.675526 -1.357648 5.314384 2.683144 10.142310 0.000002 18 C 6.326477 4.688732 9.562170 -0.040332 39.078230 0.45136840E+03 0.10645767E+05 10.004145 7.091640 0.166387 2.062529 0.999357 27.392102 77.301170 0.621537 0.417824 -1.069884 0.021757 -0.012834 -0.028574 0.038139 0.007306 0.008619 -0.005213 -0.028047 -0.013444 -0.019728 0.001223 0.018505 12.217254 14.485892 -1.462223 -1.967006 6.719006 4.098618 15.446865 -0.000003 19 C 0.529715 4.600419 9.755224 -0.010852 38.755197 0.44777259E+03 0.10568761E+05 10.038543 7.132208 -0.093853 1.985074 0.998722 27.289663 77.732676 0.609141 0.426012 -1.061795 -0.014056 -0.000762 -0.026916 0.030375 0.007439 -0.006523 -0.014772 -0.072083 -0.055714 -0.030371 -0.019194 0.049565 12.173830 14.066150 -0.207740 1.431858 6.624221 3.923879 15.831120 -0.000003 20 C 1.242214 4.892572 11.046512 0.636203 21.773349 0.25482032E+03 0.53468886E+04 7.416122 5.805221 -0.396536 1.926871 0.998987 22.920595 66.419219 0.588578 0.495946 -0.998691 0.014122 0.030562 0.033507 0.047499 0.023398 -0.112951 -0.031899 0.070929 -0.066614 -0.107659 -0.031361 0.139020 8.457198 6.927408 0.195750 3.292614 7.955024 1.609457 10.489162 0.000000 21 C 5.800346 4.389614 8.309697 -0.110885 37.426302 0.47007878E+03 0.11278031E+05 9.767305 7.270177 0.080750 2.002090 0.999466 29.584583 86.130431 0.605470 0.421649 -1.060085 0.020651 -0.009753 0.010991 0.025345 0.008693 0.000562 -0.013530 -0.040598 -0.077457 -0.029053 -0.008666 0.037719 11.473482 11.503945 -0.716223 -0.495307 6.825309 4.343627 16.091191 -0.000009 22 C 4.639846 8.218336 10.808854 0.674506 21.803476 0.23521015E+03 0.48428631E+04 7.423476 5.597685 -0.391202 1.942441 0.998428 22.221065 64.013142 0.595481 0.499565 -0.995791 0.018889 -0.018819 0.053996 0.060220 0.002410 -0.023502 0.104878 -0.077461 -0.022224 -0.096794 -0.029525 0.126319 8.638870 9.038151 -0.141533 0.544903 7.458124 -4.149644 9.420334 -0.000002 23 C 4.724429 -0.558984 9.138096 -0.035367 37.281798 0.45359697E+03 0.10705958E+05 9.633113 7.090152 -0.115698 1.966033 0.998777 27.587218 77.747762 0.624422 0.415597 -1.071871 -0.038802 -0.012994 -0.015099 0.043617 -0.011631 -0.026419 0.011475 0.025456 0.025895 -0.021757 -0.017892 0.039649 11.148025 10.900964 2.802771 3.393195 11.533350 -3.401515 11.009762 -0.000004 24 C 5.877043 0.082474 9.861626 0.602684 21.610564 0.26363190E+03 0.55176744E+04 7.162565 5.809030 -0.219806 1.990467 0.999248 22.082651 61.643278 0.609688 0.479999 -1.018074 0.058322 0.016697 -0.019161 0.063619 -0.055445 -0.017046 -0.045199 -0.070269 -0.119872 -0.082462 -0.011110 0.093572 7.680885 8.809654 2.721534 -0.049310 5.745276 0.206487 8.487723 -0.000003 25 C 2.940314 8.545998 9.016543 -0.121469 35.750201 0.46559021E+03 0.11148141E+05 9.443329 7.224824 0.088357 1.999576 0.999641 29.767083 86.691363 0.608451 0.420419 -1.060425 0.011665 0.022125 0.001441 0.025053 -0.008142 -0.036804 0.012497 -0.016110 0.008290 -0.040722 0.000263 0.040459 10.658050 10.865322 1.161616 4.242516 9.508682 -3.524639 11.600148 -0.000007 26 C 4.096512 9.018726 9.648142 -0.030486 38.699003 0.45218453E+03 0.10659717E+05 9.925417 7.076267 0.030991 2.015362 0.999114 27.388616 77.033053 0.625680 0.415264 -1.072547 -0.023513 0.026010 -0.028605 0.045251 -0.011958 -0.027975 0.019925 0.028027 0.017853 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0.17482532E+05 9.331610 8.184565 0.135604 2.061875 0.995871 29.958999 81.591671 0.652176 0.367350 -1.130844 -0.035513 -0.034821 0.061194 0.078857 0.005626 -0.000247 0.072783 0.019474 -0.161653 -0.099413 0.035948 0.063465 10.058830 13.853721 1.776791 -2.038668 8.009712 -2.056334 8.313056 -0.000008 71 O 2.285875 1.921545 14.471957 -0.493929 24.590400 0.38758105E+03 0.85668253E+04 6.474834 5.965151 0.794523 2.311425 0.999453 26.101791 65.327278 0.804891 0.344280 -1.153463 -0.021482 0.022685 -0.028570 0.042336 0.084425 0.011983 -0.015738 -0.148125 0.149664 -0.138860 0.049203 0.089657 6.500897 4.393731 -0.380738 -0.078698 5.441508 0.574308 9.667452 -0.000017 72 O 3.254272 1.720526 16.470602 -0.485227 24.677725 0.37973665E+03 0.83883507E+04 6.604644 5.920624 0.506354 2.277403 0.995870 24.701624 62.720510 0.800992 0.346165 -1.146711 -0.037016 0.027527 -0.008017 0.046821 -0.057443 0.010329 -0.006635 0.101051 -0.126248 -0.055713 -0.042878 0.098592 6.888813 9.058711 -2.370354 1.702511 5.828347 -0.620969 5.779380 -0.000012 73 O 3.024896 3.635179 6.579014 -0.583569 37.171596 0.55274403E+03 0.13361903E+05 8.850293 7.299859 0.489824 2.212800 0.996476 27.599797 72.427805 0.700851 0.361523 -1.138547 -0.009513 0.010884 0.066956 0.068498 0.002475 0.036312 -0.055793 -0.022593 -0.250791 -0.112117 0.036595 0.075522 9.928012 16.446192 0.344959 0.014817 6.045599 1.171182 7.292245 -0.000010 74 O 1.361203 3.162069 5.242441 -0.736372 48.338939 0.76542738E+03 0.20160631E+05 10.664532 8.689864 -0.014459 1.987301 0.997779 31.557126 87.693363 0.628569 0.369959 -1.127031 -0.046320 0.081042 0.044606 0.103455 -0.006913 0.046522 -0.041505 -0.111612 0.111406 -0.091732 0.003768 0.087965 12.257767 11.083736 0.505860 2.810818 8.408629 4.185871 17.280937 -0.000003 75 O 5.796762 2.487237 5.607100 -0.768041 48.124276 0.86036815E+03 0.23307068E+05 10.603079 9.195086 -0.175851 1.937254 0.997002 32.272151 90.613326 0.613542 0.368518 -1.129409 -0.009602 0.014270 0.101651 0.103095 0.048214 -0.043679 0.018846 -0.087625 -0.132002 -0.091145 0.003996 0.087149 11.701460 10.399668 1.155325 0.515766 13.645872 3.937052 11.058841 -0.000002 76 O 5.350195 4.627097 5.367229 -0.552694 29.706185 0.50019673E+03 0.11826504E+05 7.570231 6.940525 0.496520 2.210430 0.996640 27.539141 72.129209 0.717324 0.361140 -1.135662 0.049826 0.058294 0.000093 0.076686 -0.038708 -0.078314 -0.084004 0.064040 -0.003825 -0.140002 0.038156 0.101846 7.788491 6.884201 -1.168226 1.778534 8.020150 -1.744657 8.461123 -0.000013 77 O 3.363226 0.976735 5.501380 -0.662087 45.708495 0.69925059E+03 0.18023081E+05 10.331307 8.358396 -0.103870 1.987131 0.995614 30.082786 82.953988 0.634257 0.374666 -1.122404 0.011162 -0.088067 0.022043 0.091467 0.021742 -0.057841 0.072371 -0.033248 0.039818 -0.102326 0.011021 0.091305 11.894215 11.087155 3.468457 -4.391292 10.522820 -5.221618 14.072670 -0.000004 78 O 1.280922 0.449539 6.070840 -0.676041 39.963138 0.68382679E+03 0.17482691E+05 9.331634 8.184590 0.135626 2.061880 0.995871 29.959125 81.592057 0.652176 0.367349 -1.130844 0.035518 -0.034818 0.061202 0.078864 -0.005625 0.000247 0.072780 0.019473 -0.161654 -0.099410 0.035948 0.063463 10.058850 13.853711 -1.776829 2.038681 8.009752 -2.056351 8.313086 -0.000007 79 O 1.298125 8.340117 5.959842 -0.493937 24.590861 0.38759065E+03 0.85670935E+04 6.474921 5.965231 0.794493 2.311410 0.999453 26.102039 65.328182 0.804884 0.344281 -1.153462 0.021483 0.022685 -0.028565 0.042334 -0.084425 -0.011984 -0.015739 -0.148126 0.149662 -0.138860 0.049202 0.089658 6.500983 4.393784 0.380744 0.078702 5.441578 0.574318 9.667588 -0.000016 80 O 0.329728 8.139098 7.958487 -0.485222 24.677481 0.37973163E+03 0.83882099E+04 6.604592 5.920576 0.506371 2.277412 0.995870 24.701484 62.719990 0.800997 0.346164 -1.146712 0.037015 0.027527 -0.008012 0.046819 0.057443 -0.010331 -0.006636 0.101050 -0.126237 -0.055715 -0.042875 0.098590 6.888756 9.058641 2.370330 -1.702490 5.828295 -0.620956 5.779333 -0.000012 81 O 6.608896 0.669249 1.933101 -0.583571 37.169100 0.55269781E+03 0.13360461E+05 8.849761 7.299437 0.490146 2.212901 0.996484 27.599161 72.424465 0.700890 0.361512 -1.138560 -0.009514 -0.010887 -0.066958 0.068501 -0.002466 -0.036296 -0.055778 -0.022594 -0.250767 -0.112094 0.036583 0.075512 9.927410 16.445107 -0.344888 -0.014710 6.045260 1.171145 7.291865 -0.000010 82 O 4.945203 1.142359 3.269674 -0.736338 48.337706 0.76541189E+03 0.20160173E+05 10.664494 8.689891 -0.014469 1.987318 0.997779 31.556562 87.692431 0.628554 0.369968 -1.127021 -0.046364 -0.081034 -0.044589 0.103462 0.006876 -0.046540 -0.041491 -0.111617 0.111372 -0.091747 0.003803 0.087944 12.257664 11.083867 -0.505918 -2.810818 8.408673 4.185833 17.280451 -0.000003 83 O 2.212762 1.817191 2.905015 -0.768074 48.124772 0.86037313E+03 0.23307214E+05 10.603082 9.195053 -0.175659 1.937308 0.997003 32.272302 90.613490 0.613550 0.368513 -1.129414 -0.009599 -0.014283 -0.101650 0.103096 -0.048227 0.043668 0.018827 -0.087597 -0.132003 -0.091128 0.003978 0.087150 11.701484 10.399979 -1.155103 -0.515639 13.645928 3.937055 11.058544 -0.000002 84 O 1.766195 -0.322669 3.144886 -0.552687 29.707273 0.50022080E+03 0.11827243E+05 7.570533 6.940794 0.496686 2.210493 0.996642 27.539168 72.130330 0.717293 0.361150 -1.135651 0.049840 -0.058310 -0.000084 0.076708 0.038715 0.078320 -0.084008 0.064042 -0.003831 -0.140013 0.038163 0.101851 7.788809 6.884480 1.168242 -1.778597 8.020541 -1.744748 8.461407 -0.000013 85 O 6.947226 3.327693 3.010735 -0.662106 45.710228 0.69928352E+03 0.18024166E+05 10.331592 8.358617 -0.104034 1.987066 0.995616 30.083475 82.956786 0.634246 0.374668 -1.122401 0.011166 0.088095 -0.022034 0.091492 -0.021734 0.057836 0.072371 -0.033257 0.039795 -0.102319 0.011015 0.091304 11.894544 11.087521 -3.468632 4.391380 10.523274 -5.221800 14.072837 -0.000004 86 O 4.864922 3.854889 2.441275 -0.676022 39.960651 0.68375788E+03 0.17480449E+05 9.331175 8.184105 0.135821 2.061962 0.995874 29.957798 81.586706 0.652206 0.367343 -1.130852 0.035512 0.034826 -0.061186 0.078853 0.005630 -0.000256 0.072774 0.019484 -0.161626 -0.099402 0.035949 0.063453 10.058427 13.853238 1.776857 -2.038834 8.009317 -2.056308 8.312726 -0.000007 87 O 4.882125 6.687311 2.552273 -0.493933 24.590532 0.38758417E+03 0.85669131E+04 6.474860 5.965179 0.794519 2.311422 0.999453 26.101881 65.327615 0.804888 0.344280 -1.153462 0.021484 -0.022679 0.028570 0.042333 0.084423 0.011984 -0.015737 -0.148125 0.149671 -0.138859 0.049205 0.089654 6.500920 4.393749 -0.380735 -0.078698 5.441535 0.574311 9.667477 -0.000016 88 O 3.913728 6.888330 0.553628 -0.485222 24.677517 0.37973253E+03 0.83882350E+04 6.604602 5.920587 0.506366 2.277410 0.995870 24.701496 62.720042 0.800996 0.346165 -1.146712 0.037015 -0.027525 0.008011 0.046818 -0.057444 0.010331 -0.006635 0.101052 -0.126234 -0.055716 -0.042875 0.098591 6.888766 9.058648 -2.370331 1.702495 5.828312 -0.620962 5.779339 -0.000012 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -0.000393 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= 11244 The rms potential error without charges in kcal/mol is= 8.95456 The rms potential error with partial charges in kcal/mol is= 0.79804 The RRMSE value at monopole order= 0.08912 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.77811 The RRMSE value at monopole order with cloud penetration is= 0.08690 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.83112 The RRMSE value at dipole order= 0.09282 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.80492 The RRMSE value at dipole order with cloud penetration= 0.08989 ****************************************************** 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.