64 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 9.631000 0.000000 0.000000 }, { -0.959396 12.174256 0.000000 }, { -0.959396 -1.249554 12.109959 }] Tb 4.023481 2.914756 2.869455 2.075542 Tb -1.126773 8.369569 8.916078 2.075542 Tb 3.688727 8.009946 9.240504 2.075542 Tb 8.838981 2.555133 3.193881 2.075542 H 3.165183 -0.105097 6.528479 0.131938 H 5.025041 4.655608 5.992008 0.143950 H 4.932322 -1.056344 11.511727 0.142661 H -0.268475 4.419915 11.544424 0.131938 H 7.502667 5.442187 6.863925 0.143947 H 7.595386 -0.634651 11.979171 0.142658 H 4.547025 11.029799 5.581480 0.131936 H 2.687167 6.269094 6.117951 0.143950 H 2.779886 11.981046 0.598232 0.142661 H 7.980683 6.504787 0.565535 0.131936 H 0.209541 5.482515 5.246034 0.143947 H 0.116822 11.559353 0.130788 0.142658 C 4.000699 0.866658 4.874258 0.643975 C 3.897511 -0.148382 5.956889 -0.171460 C 6.675205 3.824681 4.995358 0.714716 C 5.955591 4.674744 5.983531 -0.164753 C 6.382673 1.542532 0.943366 0.753146 C 5.665308 -0.682284 11.945264 -0.173534 C -1.103991 6.165139 10.747589 0.643975 C -1.000803 4.984043 11.646148 -0.171460 C 5.852503 6.348287 7.792759 0.714712 C 6.572117 5.452583 6.845760 -0.164707 C 6.145035 10.144642 10.478748 0.753142 C 6.862400 -1.027504 11.562589 -0.173491 C 3.711509 10.058044 7.235701 0.643972 C 3.814697 11.073084 6.153070 -0.171425 C 1.037003 7.100021 7.114601 0.714716 C 1.756617 6.249958 6.126428 -0.164753 C 1.329535 9.382170 11.166593 0.753146 C 2.046900 11.606986 0.164695 -0.173534 C 8.816199 4.759563 1.362370 0.643972 C 8.713011 5.940659 0.463811 -0.171426 C 1.859705 4.576415 4.317200 0.714712 C 1.140091 5.472119 5.264199 -0.164707 C 1.567173 0.780060 1.631211 0.753142 C 0.849808 11.952206 0.547370 -0.173491 O 3.250582 1.872059 4.946918 -0.652652 O 4.814155 0.719565 3.930650 -0.627944 O 5.992511 3.263181 4.100069 -0.737356 O 7.918226 3.682532 5.083397 -0.666396 O 5.187595 1.870442 1.142211 -0.707800 O 7.329173 1.982755 1.585194 -0.704086 O -0.353874 6.196056 9.740040 -0.652652 O 7.713553 7.088666 10.990757 -0.627944 O 6.535197 7.181217 8.443185 -0.737357 O 4.609482 6.246123 7.925120 -0.666394 O 7.340113 9.980503 10.132160 -0.707801 O 5.198535 9.551388 9.974973 -0.704086 O 4.461626 9.052643 7.163041 -0.652652 O 2.898053 10.205137 8.179309 -0.627943 O 1.719697 7.661521 8.009890 -0.737357 O -0.206018 7.242170 7.026562 -0.666396 O 2.524613 9.054260 10.967748 -0.707800 O 0.383035 8.941947 10.524765 -0.704086 O 8.066082 4.728646 2.369919 -0.652653 O -0.001345 3.836036 1.119202 -0.627943 O 1.177011 3.743485 3.666774 -0.737357 O 3.102726 4.678579 4.184839 -0.666394 O 0.372095 0.944199 1.977799 -0.707801 O 2.513673 1.373314 2.134986 -0.704086 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 4.023481 2.914756 2.869455 2.075542 100.603655 0.21495060E+04 0.67195766E+05 14.268996 12.434421 2.291787 2.466319 0.999833 73.115536 166.692672 0.726372 0.269739 -1.330282 0.008690 -0.019128 -0.015366 0.026029 0.047294 0.084059 -0.080519 0.005390 -0.058765 -0.145263 0.056662 0.088601 16.166463 18.417534 0.424763 0.323825 14.740222 2.815127 15.341633 0.000008 2 Tb -1.126773 8.369569 8.916078 2.075542 100.603687 0.21495068E+04 0.67195796E+05 14.268999 12.434424 2.291787 2.466319 0.999833 73.115527 166.692657 0.726372 0.269739 -1.330282 -0.008691 0.013322 0.020604 0.026029 0.078761 0.055672 -0.081547 0.015356 -0.028868 -0.145263 0.056662 0.088601 16.166464 18.417535 0.278508 0.455742 14.760465 2.817216 15.321392 0.000008 3 Tb 3.688727 8.009946 9.240504 2.075542 100.603688 0.21495069E+04 0.67195802E+05 14.269001 12.434425 2.291786 2.466319 0.999833 73.115535 166.692685 0.726372 0.269739 -1.330282 -0.008690 0.019128 0.015366 0.026029 0.047294 0.084059 -0.080519 0.005390 -0.058765 -0.145263 0.056661 0.088601 16.166468 18.417539 0.424763 0.323824 14.740227 2.815127 15.341639 0.000008 4 Tb 8.838981 2.555133 3.193881 2.075542 100.603689 0.21495069E+04 0.67195801E+05 14.269000 12.434424 2.291787 2.466319 0.999833 73.115524 166.692655 0.726372 0.269739 -1.330282 0.008691 -0.013321 -0.020604 0.026029 0.078761 0.055672 -0.081547 0.015356 -0.028868 -0.145263 0.056662 0.088601 16.166465 18.417535 0.278507 0.455743 14.760466 2.817215 15.321393 0.000009 5 H 3.165183 -0.105097 6.528479 0.131938 1.202593 0.94674274E+01 0.95801804E+02 1.796905 1.745348 -1.139777 2.349660 0.996702 3.386508 9.260791 0.501650 1.206600 -0.727987 -0.023583 0.000199 0.022580 0.032650 -0.004830 -0.007281 -0.000787 0.006429 -0.005786 -0.008705 -0.001413 0.010118 1.792574 1.929402 -0.073102 -0.358597 1.616550 -0.142898 1.831771 0.000005 6 H 5.025041 4.655608 5.992008 0.143950 1.010714 0.73361808E+01 0.70893615E+02 1.699488 1.608967 -1.308450 2.282455 0.994720 3.470356 9.825924 0.478976 1.323291 -0.698900 -0.035756 0.001499 0.005882 0.036268 0.002075 -0.004304 0.001515 0.010387 -0.019733 -0.008353 -0.001499 0.009852 1.744642 2.310634 0.036837 0.075463 1.461874 0.150975 1.461417 0.000002 7 H 4.932322 -1.056344 11.511727 0.142661 1.014101 0.72261538E+01 0.69583259E+02 1.703021 1.596233 -1.283866 2.292552 0.994871 3.479179 9.840946 0.481052 1.322260 -0.698873 -0.025779 -0.013960 -0.020683 0.035878 -0.001026 0.004778 0.002044 0.015549 0.002709 -0.008942 -0.000927 0.009869 1.763985 2.136788 0.307681 0.254457 1.543752 0.272006 1.611414 0.000001 8 H -0.268475 4.419915 11.544424 0.131938 1.202594 0.94674372E+01 0.95801949E+02 1.796907 1.745350 -1.139777 2.349660 0.996702 3.386510 9.260805 0.501649 1.206602 -0.727987 0.023583 -0.022440 -0.002515 0.032650 -0.006747 -0.005552 -0.000738 0.005950 -0.007222 -0.008705 -0.001413 0.010118 1.792577 1.929405 -0.349201 -0.109523 1.858685 -0.117915 1.589640 0.000005 9 H 7.502667 5.442187 6.863925 0.143947 1.010739 0.73363928E+01 0.70896149E+02 1.699513 1.608987 -1.308470 2.282442 0.994720 3.470393 9.826050 0.478974 1.323286 -0.698901 0.035756 -0.005697 -0.002095 0.036268 -0.004494 0.001622 0.001006 0.015321 -0.004934 -0.008354 -0.001499 0.009852 1.744668 2.310682 0.071286 0.044390 1.430609 0.147750 1.492713 0.000002 10 H 7.595386 -0.634651 11.979171 0.142658 1.014127 0.72263738E+01 0.69585885E+02 1.703047 1.596255 -1.283887 2.292538 0.994871 3.479219 9.841085 0.481050 1.322255 -0.698874 0.025779 0.019141 0.016009 0.035878 0.004858 -0.000531 0.002933 0.006934 -0.023138 -0.008943 -0.000927 0.009869 1.764014 2.136830 0.221543 0.332186 1.555181 0.273191 1.600030 0.000001 11 H 4.547025 11.029799 5.581480 0.131936 1.202624 0.94677196E+01 0.95805475E+02 1.796933 1.745373 -1.139798 2.349647 0.996702 3.386544 9.260916 0.501648 1.206597 -0.727988 0.023583 -0.000199 -0.022580 0.032650 -0.004830 -0.007281 -0.000788 0.006429 -0.005786 -0.008706 -0.001413 0.010118 1.792602 1.929436 -0.073104 -0.358610 1.616570 -0.142901 1.831801 0.000005 12 H 2.687167 6.269094 6.117951 0.143950 1.010713 0.73361787E+01 0.70893599E+02 1.699489 1.608967 -1.308451 2.282455 0.994720 3.470356 9.825928 0.478975 1.323292 -0.698899 0.035756 -0.001499 -0.005882 0.036268 0.002075 -0.004304 0.001515 0.010387 -0.019733 -0.008353 -0.001499 0.009852 1.744642 2.310635 0.036837 0.075463 1.461874 0.150975 1.461417 0.000002 13 H 2.779886 11.981046 0.598232 0.142661 1.014101 0.72261585E+01 0.69583312E+02 1.703021 1.596233 -1.283866 2.292551 0.994871 3.479180 9.840948 0.481052 1.322259 -0.698873 0.025779 0.013960 0.020682 0.035878 -0.001026 0.004778 0.002044 0.015549 0.002709 -0.008942 -0.000927 0.009869 1.763985 2.136788 0.307681 0.254457 1.543752 0.272007 1.611414 0.000001 14 H 7.980683 6.504787 0.565535 0.131936 1.202622 0.94677072E+01 0.95805328E+02 1.796932 1.745372 -1.139796 2.349648 0.996702 3.386543 9.260915 0.501648 1.206598 -0.727988 -0.023583 0.022440 0.002515 0.032650 -0.006747 -0.005552 -0.000738 0.005950 -0.007222 -0.008706 -0.001413 0.010118 1.792602 1.929435 -0.349212 -0.109526 1.858712 -0.117916 1.589658 0.000005 15 H 0.209541 5.482515 5.246034 0.143947 1.010739 0.73363970E+01 0.70896198E+02 1.699513 1.608987 -1.308471 2.282442 0.994720 3.470394 9.826053 0.478975 1.323286 -0.698901 -0.035756 0.005697 0.002095 0.036268 -0.004494 0.001622 0.001006 0.015321 -0.004934 -0.008354 -0.001499 0.009852 1.744668 2.310683 0.071286 0.044390 1.430609 0.147750 1.492713 0.000002 16 H 0.116822 11.559353 0.130788 0.142658 1.014127 0.72263749E+01 0.69585894E+02 1.703047 1.596254 -1.283888 2.292538 0.994871 3.479219 9.841083 0.481050 1.322254 -0.698874 -0.025779 -0.019141 -0.016009 0.035878 0.004858 -0.000531 0.002933 0.006934 -0.023138 -0.008943 -0.000927 0.009869 1.764013 2.136830 0.221543 0.332186 1.555180 0.273191 1.600030 0.000001 17 C 4.000699 0.866658 4.874258 0.643975 22.383562 0.23956731E+03 0.49091216E+04 7.388476 5.508319 -0.100436 2.031529 0.999543 21.768935 60.678605 0.629344 0.474943 -1.017931 -0.003198 0.019020 -0.015815 0.024942 0.046364 0.051445 0.067928 0.068613 -0.053978 -0.089709 -0.024387 0.114096 8.873967 6.134313 -1.733204 -0.750420 10.997232 -4.265216 9.490357 0.000004 18 C 3.897511 -0.148382 5.956889 -0.171460 36.326863 0.41692897E+03 0.96912750E+04 9.557605 6.786757 0.085673 2.008602 0.999402 29.053131 82.807822 0.636053 0.414280 -1.066526 0.001528 0.001888 0.009539 0.009843 0.011046 0.008031 0.046613 -0.004857 0.017655 -0.044219 -0.008298 0.052517 12.034308 7.790446 -3.190206 0.772880 16.253540 -8.080885 12.058938 0.000012 19 C 6.675205 3.824681 4.995358 0.714716 22.218029 0.22356753E+03 0.45316427E+04 7.479447 5.437634 -0.251988 1.998549 0.999182 21.291665 60.271100 0.609280 0.495955 -1.000559 0.023128 -0.026217 -0.036300 0.050397 0.048183 -0.002521 -0.086016 -0.096436 -0.016738 -0.087871 -0.035337 0.123208 8.930442 10.008582 -0.208800 -0.263175 7.352120 4.113167 9.430623 0.000004 20 C 5.955591 4.674744 5.983531 -0.164753 36.714086 0.41844940E+03 0.97238442E+04 9.595967 6.800626 0.169219 2.046241 0.999296 28.531339 80.992225 0.635953 0.414463 -1.067683 -0.004748 0.011794 0.010238 0.016323 0.008665 0.005858 -0.059795 -0.030749 -0.019349 -0.057244 -0.010041 0.067284 11.873206 9.647538 -0.070907 -0.227694 12.038737 8.025251 13.933344 0.000006 21 C 6.382673 1.542532 0.943366 0.753146 21.558563 0.20502476E+03 0.40670849E+04 7.328531 5.217051 -0.256784 2.012136 0.998867 20.498283 57.415873 0.620232 0.497823 -0.999549 -0.013255 0.038991 0.039483 0.057052 0.033842 -0.010619 -0.091846 -0.070343 -0.016277 -0.081818 -0.036112 0.117930 8.827265 10.907931 -0.200325 -0.474298 7.136484 3.749680 8.437379 0.000003 22 C 5.665308 -0.682284 11.945264 -0.173534 35.586805 0.41716061E+03 0.96840804E+04 9.386386 6.784889 0.208335 2.057563 0.999480 28.570994 80.999700 0.637584 0.413822 -1.068355 0.001490 -0.012607 -0.013554 0.018571 0.008428 0.012758 -0.058695 -0.016311 -0.008609 -0.059962 -0.002499 0.062461 11.371234 12.446674 -2.266698 -2.818951 9.987611 6.021527 11.679418 0.000005 23 C -1.103991 6.165139 10.747589 0.643975 22.383575 0.23956746E+03 0.49091266E+04 7.388484 5.508325 -0.100436 2.031529 0.999543 21.768948 60.678689 0.629343 0.474944 -1.017931 0.003198 0.017683 -0.017296 0.024942 0.046415 0.051399 0.067244 0.075244 -0.034086 -0.089709 -0.024387 0.114096 8.873978 6.134318 -0.568563 -1.801076 10.377177 -4.329205 10.110440 0.000004 24 C -1.000803 4.984043 11.646148 -0.171460 36.326871 0.41692896E+03 0.96912757E+04 9.557609 6.786758 0.085672 2.008602 0.999402 29.053137 82.807870 0.636053 0.414280 -1.066526 -0.001528 -0.009295 -0.002858 0.009843 0.006855 0.011812 0.046284 -0.001670 0.027216 -0.044219 -0.008298 0.052517 12.034315 7.790449 1.096239 -3.094033 13.753204 -8.338887 14.559293 0.000013 25 C 5.852503 6.348287 7.792759 0.714712 22.218201 0.22356964E+03 0.45316953E+04 7.479481 5.437659 -0.251989 1.998547 0.999182 21.291747 60.271360 0.609279 0.495955 -1.000560 -0.023129 0.033417 0.029805 0.050398 -0.007453 0.047670 -0.089981 -0.058009 0.098544 -0.087871 -0.035337 0.123208 8.930486 10.008629 -0.240356 -0.234710 8.568887 4.238740 8.213942 0.000004 26 C 6.572117 5.452583 6.845760 -0.164707 36.712605 0.41843010E+03 0.97232729E+04 9.595658 6.800425 0.169279 2.046267 0.999296 28.530742 80.989718 0.635969 0.414458 -1.067688 0.004747 -0.008974 -0.012784 0.016325 0.004938 0.009221 -0.061089 -0.018172 0.018375 -0.057241 -0.010040 0.067281 11.872799 9.647297 -0.219198 -0.093890 12.274217 8.049253 13.696882 0.000006 27 C 6.145035 10.144642 10.478748 0.753142 21.558713 0.20502644E+03 0.40671266E+04 7.328564 5.217073 -0.256787 2.012133 0.998867 20.498365 57.416158 0.620230 0.497823 -0.999549 0.013255 -0.035273 -0.042839 0.057053 -0.014036 0.032573 -0.094333 -0.046243 0.056022 -0.081818 -0.036112 0.117930 8.827308 10.907979 -0.451238 -0.247950 7.658054 3.803519 7.915891 0.000003 28 C 6.862400 -1.027504 11.562589 -0.173491 35.585516 0.41714297E+03 0.96835594E+04 9.386115 6.784706 0.208388 2.057586 0.999480 28.570458 80.997467 0.637599 0.413817 -1.068359 -0.001492 0.012189 0.013932 0.018572 0.011825 0.009693 -0.058727 -0.015965 -0.007575 -0.059960 -0.002498 0.062458 11.370888 12.446335 -2.571287 -2.543937 10.431700 6.067161 11.234629 0.000005 29 C 3.711509 10.058044 7.235701 0.643972 22.383679 0.23956887E+03 0.49091614E+04 7.388501 5.508337 -0.100438 2.031527 0.999543 21.769005 60.678844 0.629343 0.474944 -1.017931 0.003198 -0.019020 0.015815 0.024943 0.046363 0.051445 0.067928 0.068613 -0.053980 -0.089709 -0.024387 0.114096 8.874001 6.134332 -1.733206 -0.750424 10.997275 -4.265241 9.490398 0.000004 30 C 3.814697 11.073084 6.153070 -0.171425 36.325751 0.41691447E+03 0.96908468E+04 9.557373 6.786607 0.085712 2.008620 0.999402 29.052686 82.805970 0.636065 0.414276 -1.066529 -0.001529 -0.001887 -0.009539 0.009843 0.011044 0.008030 0.046611 -0.004858 0.017655 -0.044217 -0.008298 0.052515 12.033992 7.790290 -3.190109 0.772821 16.253063 -8.080621 12.058623 0.000012 31 C 1.037003 7.100021 7.114601 0.714716 22.218028 0.22356751E+03 0.45316421E+04 7.479446 5.437634 -0.251988 1.998549 0.999182 21.291664 60.271093 0.609280 0.495955 -1.000559 -0.023128 0.026217 0.036299 0.050397 0.048183 -0.002521 -0.086016 -0.096436 -0.016738 -0.087871 -0.035337 0.123208 8.930440 10.008582 -0.208800 -0.263175 7.352119 4.113166 9.430621 0.000004 32 C 1.756617 6.249958 6.126428 -0.164753 36.714086 0.41844941E+03 0.97238445E+04 9.595967 6.800626 0.169220 2.046241 0.999296 28.531339 80.992225 0.635953 0.414463 -1.067683 0.004748 -0.011794 -0.010238 0.016323 0.008665 0.005858 -0.059795 -0.030749 -0.019349 -0.057244 -0.010041 0.067284 11.873206 9.647539 -0.070906 -0.227693 12.038736 8.025250 13.933343 0.000006 33 C 1.329535 9.382170 11.166593 0.753146 21.558565 0.20502478E+03 0.40670854E+04 7.328531 5.217051 -0.256785 2.012136 0.998867 20.498284 57.415872 0.620232 0.497823 -0.999549 0.013255 -0.038991 -0.039483 0.057052 0.033842 -0.010619 -0.091846 -0.070343 -0.016277 -0.081818 -0.036112 0.117930 8.827264 10.907931 -0.200325 -0.474298 7.136484 3.749679 8.437378 0.000003 34 C 2.046900 11.606986 0.164695 -0.173534 35.586812 0.41716070E+03 0.96840829E+04 9.386387 6.784889 0.208335 2.057563 0.999480 28.570998 80.999715 0.637584 0.413822 -1.068355 -0.001490 0.012607 0.013554 0.018571 0.008428 0.012758 -0.058695 -0.016311 -0.008609 -0.059962 -0.002499 0.062461 11.371236 12.446676 -2.266698 -2.818952 9.987613 6.021527 11.679419 0.000005 35 C 8.816199 4.759563 1.362370 0.643972 22.383691 0.23956901E+03 0.49091661E+04 7.388510 5.508343 -0.100439 2.031527 0.999543 21.769018 60.678931 0.629342 0.474944 -1.017931 -0.003198 -0.017684 0.017297 0.024943 0.046415 0.051399 0.067244 0.075244 -0.034086 -0.089709 -0.024387 0.114096 8.874012 6.134337 -0.568566 -1.801079 10.377221 -4.329228 10.110479 0.000004 36 C 8.713011 5.940659 0.463811 -0.171426 36.325764 0.41691454E+03 0.96908495E+04 9.557379 6.786609 0.085712 2.008620 0.999402 29.052692 82.806013 0.636065 0.414276 -1.066529 0.001529 0.009295 0.002856 0.009843 0.006854 0.011810 0.046282 -0.001671 0.027216 -0.044217 -0.008298 0.052515 12.034001 7.790294 1.096172 -3.093944 13.752834 -8.338615 14.558874 0.000012 37 C 1.859705 4.576415 4.317200 0.714712 22.218209 0.22356973E+03 0.45316975E+04 7.479483 5.437659 -0.251989 1.998546 0.999182 21.291752 60.271376 0.609279 0.495955 -1.000560 0.023129 -0.033417 -0.029805 0.050398 -0.007453 0.047670 -0.089981 -0.058009 0.098544 -0.087871 -0.035337 0.123208 8.930488 10.008632 -0.240356 -0.234710 8.568888 4.238741 8.213943 0.000004 38 C 1.140091 5.472119 5.264199 -0.164707 36.712594 0.41842997E+03 0.97232686E+04 9.595656 6.800423 0.169279 2.046267 0.999296 28.530739 80.989700 0.635969 0.414458 -1.067688 -0.004747 0.008974 0.012784 0.016325 0.004938 0.009220 -0.061089 -0.018172 0.018375 -0.057241 -0.010040 0.067281 11.872795 9.647296 -0.219197 -0.093889 12.274213 8.049250 13.696876 0.000005 39 C 1.567173 0.780060 1.631211 0.753142 21.558712 0.20502643E+03 0.40671263E+04 7.328564 5.217073 -0.256787 2.012133 0.998867 20.498364 57.416152 0.620230 0.497823 -0.999549 -0.013255 0.035273 0.042839 0.057053 -0.014036 0.032573 -0.094333 -0.046243 0.056023 -0.081818 -0.036112 0.117930 8.827307 10.907979 -0.451238 -0.247950 7.658053 3.803518 7.915890 0.000003 40 C 0.849808 11.952206 0.547370 -0.173491 35.585514 0.41714294E+03 0.96835586E+04 9.386115 6.784705 0.208388 2.057586 0.999480 28.570458 80.997464 0.637599 0.413817 -1.068359 0.001492 -0.012189 -0.013932 0.018572 0.011825 0.009693 -0.058727 -0.015965 -0.007576 -0.059960 -0.002498 0.062458 11.370887 12.446335 -2.571287 -2.543937 10.431699 6.067160 11.234628 0.000005 41 O 3.250582 1.872059 4.946918 -0.652652 35.959933 0.56202846E+03 0.13666843E+05 8.633225 7.316411 0.478143 2.169440 0.998480 29.174317 77.224658 0.705224 0.357165 -1.140015 -0.011933 -0.032206 0.062536 0.071346 -0.028719 0.057843 0.048981 -0.047841 -0.172685 -0.111688 0.039370 0.072317 9.683834 8.739379 -4.347833 0.695915 13.422354 -1.597695 6.889768 0.000007 42 O 4.814155 0.719565 3.930650 -0.627944 32.920929 0.54887510E+03 0.13265757E+05 8.100587 7.239720 0.491810 2.181987 0.997720 28.785212 75.916655 0.707695 0.358098 -1.139483 0.003933 -0.051229 0.027256 0.058161 0.053983 -0.020353 0.053807 0.080050 0.146855 -0.112040 0.041593 0.070447 8.652581 8.015102 0.368935 -2.915608 6.979331 -1.250810 10.963311 0.000007 43 O 5.992511 3.263181 4.100069 -0.737356 54.497004 0.80656631E+03 0.21513929E+05 11.545889 8.934815 -0.063183 1.973737 0.997160 31.828370 88.870072 0.618677 0.371161 -1.126647 0.039504 0.011157 0.069495 0.080713 0.061081 0.025301 -0.054526 -0.116646 0.064688 -0.111333 0.013262 0.098071 13.716975 15.181205 5.233954 4.665716 11.834207 5.565648 14.135512 0.000006 44 O 7.918226 3.682532 5.083397 -0.666396 36.294256 0.54312340E+03 0.13109024E+05 8.700549 7.198615 0.442540 2.168437 0.997397 28.956945 76.638457 0.709257 0.357792 -1.138265 -0.029446 0.083131 0.053307 0.103051 0.022851 0.007059 -0.057997 0.058263 -0.077416 -0.082672 0.028774 0.053898 9.754291 15.339507 -0.652994 -1.193283 6.203163 1.222933 7.720203 0.000005 45 O 5.187595 1.870442 1.142211 -0.707800 42.471895 0.59157294E+03 0.14586794E+05 9.680413 7.516919 0.398035 2.137459 0.998035 29.844408 79.837004 0.693509 0.358181 -1.137950 0.041378 -0.077229 -0.048031 0.099917 0.013737 -0.017578 -0.063938 0.037776 -0.033621 -0.076259 0.012145 0.064114 11.425497 18.381148 -1.888669 -3.668814 7.129791 1.811662 8.765553 0.000005 46 O 7.329173 1.982755 1.585194 -0.704086 50.622218 0.70944097E+03 0.18334058E+05 10.992100 8.385339 0.040750 2.023278 0.996934 30.451370 83.813075 0.637687 0.371669 -1.125760 -0.039513 -0.001384 -0.094763 0.102680 0.035160 0.009428 -0.073979 -0.043142 -0.029590 -0.081528 -0.007724 0.089252 13.084073 16.950186 5.179006 5.180076 10.773224 4.555202 11.528810 0.000005 47 O -0.353874 6.196056 9.740040 -0.652652 35.960011 0.56202994E+03 0.13666888E+05 8.633239 7.316422 0.478125 2.169434 0.998479 29.174334 77.224738 0.705223 0.357165 -1.140015 0.011933 -0.065511 0.025617 0.071347 0.060485 -0.022631 0.036692 0.071262 0.184626 -0.111687 0.039370 0.072318 9.683851 8.739390 1.138499 -4.253452 7.284839 -2.230997 13.027323 0.000007 48 O 7.713553 7.088666 10.990757 -0.627944 32.920963 0.54887592E+03 0.13265782E+05 8.100595 7.239728 0.491808 2.181987 0.997720 28.785220 75.916706 0.707695 0.358098 -1.139483 -0.003933 -0.032370 0.048161 0.058161 -0.025787 0.051609 0.064257 -0.021220 -0.156954 -0.112040 0.041593 0.070447 8.652589 8.015106 -2.938081 0.067731 11.176763 -0.817706 6.765899 0.000007 49 O 6.535197 7.181217 8.443185 -0.737357 54.497120 0.80656938E+03 0.21514035E+05 11.545908 8.934837 -0.063190 1.973734 0.997160 31.828418 88.870293 0.618676 0.371161 -1.126647 -0.039505 -0.067982 -0.018231 0.080713 0.018899 0.063355 -0.056030 -0.102074 0.108404 -0.111333 0.013262 0.098071 13.716990 15.181241 4.103872 5.685204 12.974805 5.683329 12.994925 0.000006 50 O 4.609482 6.246123 7.925120 -0.666394 36.294138 0.54312109E+03 0.13108953E+05 8.700528 7.198598 0.442543 2.168438 0.997397 28.956904 76.638294 0.709258 0.357792 -1.138265 0.029446 -0.044493 -0.088163 0.103051 0.004677 0.023456 -0.057753 0.055897 -0.084516 -0.082672 0.028774 0.053898 9.754267 15.339467 -1.119943 -0.772008 7.454487 1.352049 6.468848 0.000005 51 O 7.340113 9.980503 10.132160 -0.707801 42.472171 0.59157785E+03 0.14586949E+05 9.680462 7.516959 0.398024 2.137454 0.998035 29.844485 79.837372 0.693505 0.358182 -1.137949 -0.041378 0.039851 0.081750 0.099916 -0.018895 0.011860 -0.062380 0.022666 -0.078954 -0.076260 0.012145 0.064115 11.425554 18.381242 -3.455603 -2.255260 8.378433 1.940505 7.516987 0.000005 52 O 5.198535 9.551388 9.974973 -0.704086 50.622209 0.70944046E+03 0.18334042E+05 10.992100 8.385337 0.040748 2.023278 0.996934 30.451367 83.813072 0.637687 0.371669 -1.125760 0.039513 0.094120 0.011103 0.102680 0.005769 0.035941 -0.076133 -0.022265 0.033041 -0.081528 -0.007725 0.089252 13.084075 16.950206 4.621143 5.683328 10.590697 4.536361 11.711321 0.000005 53 O 4.461626 9.052643 7.163041 -0.652652 35.960031 0.56203088E+03 0.13666919E+05 8.633244 7.316431 0.478135 2.169437 0.998480 29.174361 77.224864 0.705222 0.357166 -1.140015 0.011933 0.032205 -0.062535 0.071346 -0.028720 0.057843 0.048982 -0.047840 -0.172687 -0.111688 0.039371 0.072318 9.683850 8.739397 -4.347837 0.695914 13.422370 -1.597692 6.889782 0.000007 54 O 2.898053 10.205137 8.179309 -0.627943 32.920932 0.54887499E+03 0.13265754E+05 8.100588 7.239720 0.491808 2.181987 0.997720 28.785211 75.916656 0.707695 0.358098 -1.139483 -0.003933 0.051229 -0.027256 0.058161 0.053983 -0.020353 0.053807 0.080050 0.146855 -0.112040 0.041592 0.070447 8.652583 8.015106 0.368931 -2.915608 6.979334 -1.250807 10.963308 0.000007 55 O 1.719697 7.661521 8.009890 -0.737357 54.497005 0.80656626E+03 0.21513928E+05 11.545890 8.934815 -0.063184 1.973737 0.997160 31.828369 88.870072 0.618677 0.371161 -1.126647 -0.039504 -0.011157 -0.069495 0.080713 0.061081 0.025301 -0.054526 -0.116646 0.064688 -0.111333 0.013262 0.098070 13.716976 15.181209 5.233955 4.665716 11.834208 5.565648 14.135512 0.000006 56 O -0.206018 7.242170 7.026562 -0.666396 36.294269 0.54312361E+03 0.13109030E+05 8.700551 7.198617 0.442539 2.168436 0.997397 28.956950 76.638476 0.709257 0.357792 -1.138265 0.029446 -0.083131 -0.053308 0.103051 0.022852 0.007059 -0.057997 0.058263 -0.077416 -0.082672 0.028774 0.053898 9.754294 15.339512 -0.652994 -1.193284 6.203165 1.222933 7.720205 0.000005 57 O 2.524613 9.054260 10.967748 -0.707800 42.471895 0.59157292E+03 0.14586793E+05 9.680413 7.516919 0.398034 2.137459 0.998035 29.844407 79.837002 0.693509 0.358181 -1.137950 -0.041378 0.077229 0.048031 0.099917 0.013737 -0.017578 -0.063938 0.037776 -0.033621 -0.076259 0.012145 0.064114 11.425498 18.381149 -1.888670 -3.668815 7.129792 1.811662 8.765554 0.000005 58 O 0.383035 8.941947 10.524765 -0.704086 50.622216 0.70944095E+03 0.18334057E+05 10.992099 8.385339 0.040750 2.023278 0.996934 30.451372 83.813074 0.637687 0.371669 -1.125760 0.039513 0.001384 0.094763 0.102680 0.035160 0.009428 -0.073979 -0.043142 -0.029589 -0.081528 -0.007724 0.089252 13.084072 16.950185 5.179005 5.180074 10.773223 4.555200 11.528807 0.000005 59 O 8.066082 4.728646 2.369919 -0.652653 35.960110 0.56203236E+03 0.13666964E+05 8.633258 7.316442 0.478116 2.169430 0.998479 29.174380 77.224947 0.705222 0.357166 -1.140015 -0.011933 0.065511 -0.025617 0.071346 0.060484 -0.022631 0.036693 0.071263 0.184626 -0.111688 0.039370 0.072318 9.683866 8.739409 1.138497 -4.253456 7.284851 -2.230993 13.027339 0.000007 60 O -0.001345 3.836036 1.119202 -0.627943 32.920977 0.54887605E+03 0.13265787E+05 8.100598 7.239729 0.491806 2.181986 0.997720 28.785220 75.916719 0.707694 0.358098 -1.139483 0.003933 0.032370 -0.048160 0.058161 -0.025786 0.051609 0.064257 -0.021220 -0.156954 -0.112039 0.041593 0.070447 8.652593 8.015113 -2.938080 0.067726 11.176762 -0.817704 6.765905 0.000007 61 O 1.177011 3.743485 3.666774 -0.737357 54.497125 0.80656942E+03 0.21514036E+05 11.545909 8.934837 -0.063190 1.973734 0.997160 31.828421 88.870301 0.618676 0.371161 -1.126647 0.039505 0.067982 0.018231 0.080713 0.018899 0.063355 -0.056030 -0.102074 0.108404 -0.111333 0.013262 0.098071 13.716991 15.181243 4.103872 5.685205 12.974804 5.683329 12.994926 0.000006 62 O 3.102726 4.678579 4.184839 -0.666394 36.294146 0.54312120E+03 0.13108957E+05 8.700529 7.198599 0.442543 2.168438 0.997397 28.956908 76.638307 0.709258 0.357792 -1.138265 -0.029446 0.044493 0.088163 0.103051 0.004677 0.023456 -0.057753 0.055897 -0.084516 -0.082672 0.028774 0.053898 9.754269 15.339470 -1.119943 -0.772008 7.454488 1.352049 6.468849 0.000005 63 O 0.372095 0.944199 1.977799 -0.707801 42.472167 0.59157776E+03 0.14586946E+05 9.680462 7.516958 0.398023 2.137454 0.998035 29.844484 79.837367 0.693505 0.358182 -1.137949 0.041378 -0.039850 -0.081750 0.099916 -0.018895 0.011860 -0.062380 0.022666 -0.078954 -0.076260 0.012145 0.064115 11.425554 18.381242 -3.455603 -2.255260 8.378432 1.940505 7.516986 0.000005 64 O 2.513673 1.373314 2.134986 -0.704086 50.622211 0.70944050E+03 0.18334043E+05 10.992099 8.385337 0.040748 2.023277 0.996934 30.451369 83.813075 0.637687 0.371669 -1.125760 -0.039513 -0.094120 -0.011103 0.102680 0.005769 0.035941 -0.076133 -0.022265 0.033041 -0.081528 -0.007725 0.089252 13.084074 16.950206 4.621142 5.683327 10.590695 4.536359 11.711320 0.000005 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000346 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= 89594 The rms potential error without charges in kcal/mol is= 9.73566 The rms potential error with partial charges in kcal/mol is= 1.52878 The RRMSE value at monopole order= 0.15703 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.52038 The RRMSE value at monopole order with cloud penetration is= 0.15617 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.74779 The RRMSE value at dipole order= 0.07681 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.72933 The RRMSE value at dipole order with cloud penetration= 0.07491 ****************************************************** 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.