100 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 10.373800 0.000000 0.000000 }, { -0.064552 13.449245 0.000000 }, { 0.000000 0.000000 14.806000 }] Al 2.390646 8.752769 13.246928 1.773842 Al 2.356843 5.204858 1.489484 1.773826 Al 5.217723 9.788361 1.541305 1.792802 Al -0.001979 5.167200 11.371008 1.778660 Al 2.699426 11.421099 5.843928 1.773842 Al 2.797781 1.519765 8.892484 1.773826 Al 10.246149 10.385507 8.944305 1.792802 Al 5.156603 1.557423 3.968008 1.778659 Al 7.918602 4.696476 1.559072 1.773841 Al 7.952405 8.244387 13.316516 1.773826 Al 5.091525 3.660884 13.264695 1.792802 Al -0.062573 8.282045 3.434992 1.778660 Al 7.609822 2.028146 8.962072 1.773840 Al 7.511467 11.929480 5.913516 1.773826 Al 0.063099 3.063738 5.861695 1.792802 Al 5.152645 11.891822 10.837992 1.778660 P 2.373974 8.335842 1.547227 1.762270 P 2.472016 5.416011 13.208433 1.741515 P 5.286743 9.889230 13.239525 1.765795 P -0.034939 8.360051 11.326590 1.765468 P 2.716098 11.838025 8.950227 1.762270 P 2.682608 1.308612 5.805433 1.741514 P 10.177129 10.284638 5.836525 1.765796 P 5.125011 11.813817 3.923590 1.765468 P 7.935274 5.113403 13.258773 1.762269 P 7.837232 8.033234 1.597567 1.741515 P 5.022505 3.560015 1.566475 1.765796 P -0.029613 5.089194 3.479410 1.765468 P 7.593150 1.611220 5.855773 1.762270 P 7.626640 12.140633 9.000567 1.741514 P 0.132119 3.164607 8.969475 1.765795 P 5.184237 1.635428 10.882410 1.765468 O 1.468714 4.800036 12.217911 -0.843270 O 2.012564 4.961426 14.612041 -0.868116 O 2.534394 6.900808 13.076659 -0.810866 O 4.154409 8.923574 13.004110 -0.851374 O 5.156228 11.145389 12.392622 -0.846398 O 5.358241 10.338435 14.703839 -0.882259 O 6.593023 9.195249 12.851608 -0.863396 O 9.309861 8.775632 12.380777 -0.870943 O 10.228848 6.857770 11.080810 -0.872252 O 10.018137 9.044617 10.001453 -0.848203 O 1.349077 8.760838 11.788537 -0.795205 O 2.690182 6.863150 1.825580 -0.875237 O 1.850218 8.526821 0.145099 -0.816687 O 1.316602 8.826739 2.537748 -0.851680 O 3.646104 9.137417 1.795968 -0.870317 O 3.852523 4.818864 12.930080 -0.868867 O 3.685910 1.924587 4.814911 -0.843270 O 3.142060 1.763196 7.209041 -0.868116 O 2.555678 13.273060 5.673659 -0.810866 O 0.935663 11.250293 5.601110 -0.851374 O -0.066156 9.028478 4.989622 -0.846398 O 10.105631 9.835433 7.300839 -0.882260 O 8.870849 10.978619 5.448608 -0.863397 O 6.154011 11.398235 4.977777 -0.870943 O 5.235024 13.316097 3.677810 -0.872251 O 5.445735 11.129250 2.598453 -0.848203 O 3.740995 11.413029 4.385537 -0.795204 O 2.399890 13.310718 9.228580 -0.875237 O 3.239854 11.647046 7.548099 -0.816688 O 3.773470 11.347128 9.940748 -0.851680 O 1.443968 11.036450 9.198968 -0.870317 O 1.302101 1.905758 5.527080 -0.868866 O 8.840534 8.649209 2.588089 -0.843270 O 8.296684 8.487819 0.193959 -0.868116 O 7.774854 6.548437 1.729341 -0.810867 O 6.154839 4.525671 1.801890 -0.851374 O 5.153020 2.303856 2.413378 -0.846398 O 4.951007 3.110810 0.102161 -0.882260 O 3.716225 4.253996 1.954392 -0.863397 O 0.999387 4.673613 2.425223 -0.870943 O 0.080400 6.591475 3.725190 -0.872252 O 0.291111 4.404628 4.804547 -0.848203 O 8.960171 4.688407 3.017463 -0.795205 O 7.619066 6.586095 12.980420 -0.875237 O 8.459030 4.922424 14.660901 -0.816687 O 8.992646 4.622506 12.268252 -0.851680 O 6.663144 4.311828 13.010032 -0.870317 O 6.456725 8.630381 1.875920 -0.868867 O 6.623338 11.524658 9.991089 -0.843270 O 7.167188 11.686049 7.596959 -0.868116 O 7.753570 0.176185 9.132341 -0.810866 O 9.373585 2.198952 9.204890 -0.851373 O 0.001604 4.420767 9.816378 -0.846398 O 0.203617 3.613812 7.505161 -0.882259 O 1.438399 2.470626 9.357392 -0.863396 O 4.155237 2.051010 9.828223 -0.870943 O 5.074224 0.133148 11.128190 -0.872251 O 4.863513 2.319995 12.207547 -0.848203 O 6.568253 2.036216 10.420463 -0.795204 O 7.909358 0.138527 5.577420 -0.875237 O 7.069394 1.802199 7.257901 -0.816687 O 6.535778 2.102117 4.865252 -0.851680 O 8.865280 2.412795 5.607032 -0.870317 O 9.007147 11.543487 9.278920 -0.868867 F 2.118837 10.485031 13.448290 -0.519106 F 2.971235 9.688836 6.045290 -0.519107 F 8.190411 2.964214 1.357710 -0.519106 F 7.338013 3.760409 8.760710 -0.519106 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 Al 2.390646 8.752769 13.246928 1.773842 39.799472 0.59618969E+03 0.15499425E+05 12.094465 9.746187 -0.592246 1.775110 0.999981 27.887482 90.478506 0.394329 0.597470 -0.951556 -0.005663 -0.025020 -0.030207 0.039629 -0.018953 -0.056850 0.002227 0.058166 0.082979 -0.053455 -0.026870 0.080325 13.775856 14.388636 1.705051 2.315926 13.228915 -0.765453 13.710018 -0.007011 2 Al 2.356843 5.204858 1.489484 1.773826 39.283770 0.57715785E+03 0.14846399E+05 11.830765 9.494211 -0.522550 1.794650 0.999752 27.466968 87.924470 0.406560 0.585672 -0.958698 -0.006039 -0.034852 0.027631 0.044884 0.052656 0.055279 0.019883 -0.042023 0.000489 -0.076736 -0.009054 0.085790 13.569495 14.803180 -2.141037 -2.094921 12.719582 -0.742137 13.185723 -0.000855 3 Al 5.217723 9.788361 1.541305 1.792802 42.686977 0.56612046E+03 0.14485919E+05 12.472762 9.422425 -0.539775 1.792953 0.999671 27.063376 86.279231 0.407025 0.588095 -0.958134 0.001402 0.025253 0.023177 0.034305 0.012419 -0.007660 -0.058629 -0.043031 -0.077182 -0.061557 -0.011265 0.072822 15.146852 15.626347 -0.380195 -0.020585 13.272862 3.637717 16.541346 -0.000276 4 Al -0.001979 5.167200 11.371008 1.778660 42.268812 0.57815454E+03 0.14872341E+05 12.407008 9.517128 -0.518591 1.797693 0.999708 27.320725 87.339919 0.405295 0.587488 -0.958350 -0.004802 -0.023338 -0.035108 0.042430 -0.008314 0.008971 -0.061264 -0.020486 -0.051387 -0.063086 -0.003713 0.066799 14.951531 14.171712 0.230387 -0.092953 15.277837 4.003099 15.405043 -0.000928 5 Al 2.699426 11.421099 5.843928 1.773842 39.799479 0.59618985E+03 0.15499430E+05 12.094466 9.746188 -0.592246 1.775111 0.999981 27.887481 90.478500 0.394329 0.597470 -0.951556 0.005663 0.025019 -0.030206 0.039629 -0.018953 0.056850 -0.002227 0.058166 0.082979 -0.053455 -0.026870 0.080325 13.775858 14.388638 1.705052 -2.315927 13.228913 0.765453 13.710022 -0.007011 6 Al 2.797781 1.519765 8.892484 1.773826 39.283773 0.57715783E+03 0.14846398E+05 11.830764 9.494210 -0.522549 1.794650 0.999752 27.466970 87.924471 0.406561 0.585672 -0.958698 0.006039 0.034852 0.027631 0.044884 0.052656 -0.055279 -0.019883 -0.042023 0.000489 -0.076736 -0.009054 0.085790 13.569495 14.803184 -2.141038 2.094918 12.719576 0.742140 13.185724 -0.000855 7 Al 10.246149 10.385507 8.944305 1.792802 42.686961 0.56612036E+03 0.14485915E+05 12.472759 9.422424 -0.539775 1.792953 0.999671 27.063371 86.279210 0.407025 0.588095 -0.958134 -0.001402 -0.025253 0.023177 0.034305 0.012419 0.007660 0.058629 -0.043031 -0.077182 -0.061557 -0.011265 0.072822 15.146847 15.626352 -0.380198 0.020587 13.272854 -3.637712 16.541334 -0.000276 8 Al 5.156603 1.557423 3.968008 1.778659 42.268830 0.57815481E+03 0.14872349E+05 12.407011 9.517130 -0.518591 1.797693 0.999708 27.320726 87.339921 0.405295 0.587488 -0.958350 0.004802 0.023338 -0.035108 0.042430 -0.008314 -0.008971 0.061264 -0.020486 -0.051387 -0.063086 -0.003713 0.066799 14.951536 14.171717 0.230388 0.092954 15.277839 -4.003103 15.405051 -0.000929 9 Al 7.918602 4.696476 1.559072 1.773841 39.799475 0.59618978E+03 0.15499427E+05 12.094465 9.746187 -0.592245 1.775111 0.999981 27.887482 90.478503 0.394329 0.597470 -0.951556 0.005663 0.025019 0.030206 0.039629 -0.018953 -0.056850 0.002226 0.058166 0.082979 -0.053455 -0.026870 0.080325 13.775856 14.388637 1.705051 2.315927 13.228915 -0.765453 13.710018 -0.007011 10 Al 7.952405 8.244387 13.316516 1.773826 39.283782 0.57715809E+03 0.14846407E+05 11.830767 9.494213 -0.522550 1.794650 0.999752 27.466973 87.924489 0.406560 0.585672 -0.958698 0.006039 0.034852 -0.027631 0.044884 0.052656 0.055279 0.019883 -0.042023 0.000489 -0.076736 -0.009054 0.085790 13.569497 14.803183 -2.141038 -2.094921 12.719584 -0.742137 13.185725 -0.000855 11 Al 5.091525 3.660884 13.264695 1.792802 42.686975 0.56612046E+03 0.14485919E+05 12.472762 9.422425 -0.539776 1.792953 0.999671 27.063375 86.279229 0.407025 0.588095 -0.958134 -0.001402 -0.025253 -0.023177 0.034305 0.012419 -0.007660 -0.058629 -0.043031 -0.077182 -0.061557 -0.011265 0.072822 15.146851 15.626347 -0.380196 -0.020585 13.272862 3.637717 16.541345 -0.000277 12 Al -0.062573 8.282045 3.434992 1.778660 42.268805 0.57815440E+03 0.14872337E+05 12.407006 9.517127 -0.518591 1.797693 0.999708 27.320722 87.339905 0.405295 0.587488 -0.958350 0.004802 0.023338 0.035108 0.042430 -0.008314 0.008971 -0.061264 -0.020486 -0.051387 -0.063086 -0.003713 0.066799 14.951529 14.171710 0.230387 -0.092954 15.277835 4.003098 15.405041 -0.000929 13 Al 7.609822 2.028146 8.962072 1.773840 39.799502 0.59619028E+03 0.15499443E+05 12.094468 9.746190 -0.592244 1.775111 0.999981 27.887490 90.478526 0.394329 0.597470 -0.951556 -0.005663 -0.025020 0.030207 0.039629 -0.018953 0.056850 -0.002227 0.058166 0.082979 -0.053455 -0.026870 0.080325 13.775861 14.388642 1.705052 -2.315927 13.228917 0.765453 13.710024 -0.007012 14 Al 7.511467 11.929480 5.913516 1.773826 39.283771 0.57715782E+03 0.14846398E+05 11.830764 9.494211 -0.522549 1.794650 0.999752 27.466969 87.924470 0.406561 0.585672 -0.958698 -0.006039 -0.034852 -0.027631 0.044884 0.052656 -0.055279 -0.019883 -0.042023 0.000489 -0.076736 -0.009054 0.085790 13.569495 14.803184 -2.141038 2.094918 12.719576 0.742140 13.185724 -0.000855 15 Al 0.063099 3.063738 5.861695 1.792802 42.686976 0.56612059E+03 0.14485923E+05 12.472761 9.422425 -0.539775 1.792953 0.999671 27.063377 86.279231 0.407025 0.588095 -0.958134 0.001402 0.025253 -0.023177 0.034305 0.012419 0.007660 0.058629 -0.043031 -0.077182 -0.061557 -0.011265 0.072822 15.146849 15.626354 -0.380199 0.020587 13.272857 -3.637713 16.541337 -0.000277 16 Al 5.152645 11.891822 10.837992 1.778660 42.268826 0.57815473E+03 0.14872347E+05 12.407010 9.517129 -0.518591 1.797693 0.999708 27.320724 87.339913 0.405295 0.587488 -0.958350 -0.004802 -0.023338 0.035108 0.042430 -0.008314 -0.008971 0.061264 -0.020486 -0.051387 -0.063086 -0.003713 0.066799 14.951535 14.171716 0.230388 0.092954 15.277838 -4.003103 15.405051 -0.000928 17 P 2.373974 8.335842 1.547227 1.762270 58.431260 0.86453753E+03 0.23823031E+05 12.181143 9.329395 0.513699 1.996922 0.999608 40.497270 120.777040 0.588760 0.377533 -1.104950 0.012591 0.040828 0.046313 0.063011 -0.051787 0.060800 0.000635 -0.060453 -0.010415 -0.092150 0.015533 0.076617 13.975311 15.056096 1.868479 -1.584225 12.752920 0.464792 14.116917 -0.002280 18 P 2.472016 5.416011 13.208433 1.741515 60.015836 0.88883699E+03 0.24603486E+05 12.318172 9.412465 0.566821 2.008131 0.999481 40.676790 120.631867 0.591992 0.373780 -1.110389 0.009521 -0.042603 -0.035556 0.056302 0.054534 -0.066592 -0.008281 -0.035208 0.011419 -0.089600 0.002648 0.086952 14.182651 15.140213 -1.809797 1.792129 14.225707 0.458444 13.182031 -0.002963 19 P 5.286743 9.889230 13.239525 1.765795 64.709984 0.89512781E+03 0.24858235E+05 13.071023 9.518755 0.426062 1.963516 0.999096 40.810412 121.814356 0.581051 0.379583 -1.104480 0.014869 0.038929 -0.021304 0.046802 0.005058 -0.007498 0.080680 -0.072797 -0.085649 -0.080223 -0.020719 0.100942 15.824824 16.149909 -0.178633 0.093928 14.570259 -3.920940 16.754303 -0.001699 20 P -0.034939 8.360051 11.326590 1.765468 62.724747 0.87564418E+03 0.24129864E+05 12.723607 9.358999 0.564605 2.011561 0.999219 40.088895 118.333698 0.592538 0.375113 -1.110228 -0.013871 0.013816 -0.047321 0.051211 -0.004658 -0.004127 0.065983 0.009430 -0.035905 -0.071664 0.009940 0.061724 15.270901 14.313413 0.447178 0.177029 15.873539 -3.613563 15.625751 -0.002245 21 P 2.716098 11.838025 8.950227 1.762270 58.431283 0.86453800E+03 0.23823047E+05 12.181146 9.329398 0.513700 1.996923 0.999608 40.497269 120.777035 0.588760 0.377533 -1.104950 -0.012591 -0.040828 0.046313 0.063011 -0.051787 -0.060800 -0.000635 -0.060453 -0.010415 -0.092150 0.015533 0.076617 13.975315 15.056103 1.868480 1.584226 12.752921 -0.464795 14.116922 -0.002279 22 P 2.682608 1.308612 5.805433 1.741514 60.015814 0.88883648E+03 0.24603469E+05 12.318170 9.412463 0.566820 2.008130 0.999481 40.676785 120.631860 0.591992 0.373780 -1.110389 -0.009520 0.042603 -0.035556 0.056302 0.054534 0.066592 0.008281 -0.035208 0.011419 -0.089599 0.002648 0.086952 14.182650 15.140217 -1.809795 -1.792128 14.225699 -0.458447 13.182033 -0.002964 23 P 10.177129 10.284638 5.836525 1.765796 64.709976 0.89512778E+03 0.24858233E+05 13.071023 9.518755 0.426062 1.963516 0.999096 40.810408 121.814343 0.581051 0.379583 -1.104480 -0.014869 -0.038929 -0.021304 0.046802 0.005058 0.007498 -0.080680 -0.072797 -0.085649 -0.080223 -0.020719 0.100942 15.824822 16.149916 -0.178634 -0.093928 14.570256 3.920935 16.754293 -0.001698 24 P 5.125011 11.813817 3.923590 1.765468 62.724742 0.87564418E+03 0.24129864E+05 12.723607 9.359000 0.564604 2.011560 0.999219 40.088893 118.333692 0.592538 0.375113 -1.110228 0.013871 -0.013816 -0.047321 0.051211 -0.004658 0.004127 -0.065983 0.009430 -0.035905 -0.071664 0.009940 0.061724 15.270900 14.313406 0.447179 -0.177028 15.873551 3.613560 15.625744 -0.002247 25 P 7.935274 5.113403 13.258773 1.762269 58.431274 0.86453785E+03 0.23823042E+05 12.181145 9.329396 0.513700 1.996922 0.999608 40.497275 120.777054 0.588760 0.377533 -1.104950 -0.012591 -0.040828 -0.046313 0.063011 -0.051787 0.060799 0.000635 -0.060453 -0.010415 -0.092150 0.015533 0.076617 13.975313 15.056098 1.868479 -1.584226 12.752921 0.464793 14.116918 -0.002280 26 P 7.837232 8.033234 1.597567 1.741515 60.015816 0.88883664E+03 0.24603475E+05 12.318171 9.412464 0.566820 2.008130 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0.037415 0.050746 0.081290 0.005516 0.023757 0.007200 0.112234 0.178930 -0.086467 0.013969 0.072498 11.323092 6.993164 -0.147043 -0.511828 20.274303 0.135830 6.701808 0.104624 84 O 9.373585 2.198952 9.204890 -0.851373 43.762917 0.66088724E+03 0.16661168E+05 9.755659 7.802769 0.125915 2.068934 0.996847 29.895953 79.417608 0.703277 0.345463 -1.154654 0.025026 -0.100270 0.077958 0.129452 -0.026520 -0.007874 -0.018551 -0.103921 0.043478 -0.067389 0.010010 0.057379 11.315482 17.883126 5.925472 0.150724 9.836260 0.356717 6.227061 0.039720 85 O 0.001604 4.420767 9.816378 -0.846398 49.163514 0.58964360E+03 0.14393720E+05 10.529422 7.257906 0.145223 2.097002 0.994654 28.705509 74.133209 0.748959 0.335015 -1.167874 -0.013522 0.066742 -0.089058 0.112110 -0.004344 -0.006508 -0.054105 0.010734 -0.072586 -0.065737 0.018191 0.047546 13.984901 6.636913 -0.531807 -0.507066 16.939109 11.108820 18.378682 0.015665 86 O 0.203617 3.613812 7.505161 -0.882259 41.785582 0.63437531E+03 0.15809229E+05 9.364476 7.563153 0.048998 2.039882 0.995859 30.029518 78.974956 0.726860 0.338135 -1.162379 0.022399 0.151480 0.023129 0.154864 -0.000297 -0.006549 -0.020046 -0.003925 -0.147176 -0.054584 0.022909 0.031675 10.884874 6.169840 0.000034 0.088685 6.462655 0.064024 20.022128 0.017738 87 O 1.438399 2.470626 9.357392 -0.863396 44.072198 0.61393238E+03 0.15134762E+05 9.669601 7.392191 0.241783 2.114664 0.996722 29.175567 75.655345 0.744379 0.333777 -1.169255 -0.006753 0.029640 0.106416 0.110673 0.056833 0.002672 -0.035403 -0.039505 0.019499 -0.070641 0.001120 0.069521 11.531653 17.657065 -7.031285 0.000374 10.313312 0.821491 6.624582 0.027825 88 O 4.155237 2.051010 9.828223 -0.870943 42.214467 0.62179642E+03 0.15420114E+05 9.474170 7.513364 0.271535 2.123253 0.996770 29.547627 77.546578 0.725462 0.340449 -1.160267 0.017821 0.123739 -0.008821 0.125327 -0.009166 -0.036379 -0.028363 -0.041520 0.041422 -0.056276 0.007875 0.048401 11.070282 15.012965 0.277509 6.950249 6.407117 0.642457 11.790765 0.017577 89 O 5.074224 0.133148 11.128190 -0.872251 45.234566 0.66640894E+03 0.16794079E+05 9.841292 7.751630 0.019275 2.031075 0.996611 29.904891 78.792172 0.718810 0.338124 -1.163721 -0.034609 0.022928 0.108104 0.115802 0.009093 -0.014248 -0.014569 0.127277 0.061126 -0.076397 0.016250 0.060148 11.520955 6.343701 0.249109 0.030382 21.585129 -0.087992 6.634034 0.048813 90 O 4.863513 2.319995 12.207547 -0.848203 45.136314 0.54543101E+03 0.13031218E+05 9.869190 6.913699 0.420758 2.186877 0.996894 28.258157 71.723475 0.780097 0.328634 -1.175872 -0.055766 -0.081818 0.034047 0.104706 -0.002587 -0.004002 -0.055316 0.030449 -0.018937 -0.064839 0.018593 0.046246 12.960647 6.352033 -0.411924 -0.650644 14.596708 10.010114 17.933199 0.018004 91 O 6.568253 2.036216 10.420463 -0.795204 42.188883 0.63446085E+03 0.15830109E+05 9.563769 7.675904 0.063113 2.064595 0.994699 29.118493 76.913130 0.704923 0.348246 -1.152521 0.071412 0.058590 0.079555 0.121907 -0.026213 0.048642 -0.017108 -0.056640 -0.120756 -0.075458 0.004674 0.070784 11.025737 15.220701 1.286226 -6.029905 7.033266 0.403243 10.823244 0.114626 92 O 7.909358 0.138527 5.577420 -0.875237 39.917104 0.66701700E+03 0.16849312E+05 9.050949 7.803286 0.139249 2.065917 0.997444 30.187482 80.190582 0.708290 0.342334 -1.157644 0.092825 0.025370 -0.096948 0.136598 -0.011770 -0.028998 0.015965 0.077570 0.150972 -0.066954 -0.002242 0.069196 9.759937 6.351051 -0.163987 0.213172 16.993698 0.218337 5.935063 0.049926 93 O 7.069394 1.802199 7.257901 -0.816687 43.331225 0.73353154E+03 0.19020516E+05 9.754812 8.339787 -0.093434 1.997498 0.995278 30.296346 82.178012 0.664324 0.355568 -1.143981 -0.113329 0.035526 0.007929 0.119031 -0.020982 -0.020186 -0.028169 -0.064671 -0.192527 -0.077725 0.003581 0.074144 10.660609 7.156830 0.098029 -0.578010 6.479471 1.129464 18.345525 0.115844 94 O 6.535778 2.102117 4.865252 -0.851680 41.492519 0.59886444E+03 0.14701337E+05 9.353756 7.358612 0.328931 2.149714 0.996717 29.054363 75.677052 0.735840 0.339074 -1.162327 0.050175 0.129368 -0.012098 0.139284 -0.026400 -0.039345 0.009520 -0.044810 0.013319 -0.055794 0.005145 0.050649 10.972546 14.715255 -0.258382 6.842611 6.554772 -1.216342 11.647612 0.022722 95 O 8.865280 2.412795 5.607032 -0.870317 48.868800 0.68124107E+03 0.17268744E+05 10.441052 7.880650 0.132044 2.080322 0.995205 29.669761 78.493195 0.706792 0.341865 -1.160112 -0.048163 0.018931 -0.082644 0.097509 -0.051063 -0.012098 0.016213 -0.072641 0.040534 -0.069557 0.005723 0.063834 12.448947 19.772622 7.411879 -0.575909 10.486098 -1.078133 7.088122 0.017771 96 O 9.007147 11.543487 9.278920 -0.868867 43.020828 0.60423293E+03 0.14844211E+05 9.515270 7.337912 0.383486 2.155495 0.998109 29.283490 75.933345 0.746073 0.334173 -1.168298 -0.000478 0.062928 0.091705 0.111220 0.055678 0.014496 0.004950 -0.030381 0.037405 -0.064902 0.009585 0.055317 11.320053 17.324075 -7.058841 0.485960 10.417880 -0.604153 6.218204 0.020308 97 F 2.118837 10.485031 13.448290 -0.519106 16.195446 0.25842723E+03 0.50939719E+04 4.756699 4.728871 1.302174 2.569578 0.999605 22.320693 50.528403 0.957591 0.324495 -1.186213 -0.024371 0.129007 0.014238 0.132058 0.018426 0.003054 -0.011748 0.044781 0.178456 -0.059964 -0.000764 0.060728 4.724162 4.246964 -0.019220 0.093863 5.717642 -0.259172 4.207880 0.170248 98 F 2.971235 9.688836 6.045290 -0.519107 16.195431 0.25842693E+03 0.50939642E+04 4.756695 4.728867 1.302175 2.569579 0.999605 22.320693 50.528387 0.957592 0.324495 -1.186213 0.024371 -0.129007 0.014239 0.132058 0.018426 -0.003055 0.011747 0.044781 0.178451 -0.059963 -0.000763 0.060726 4.724158 4.246961 -0.019220 -0.093863 5.717635 0.259171 4.207877 0.170245 99 F 8.190411 2.964214 1.357710 -0.519106 16.195427 0.25842685E+03 0.50939627E+04 4.756697 4.728868 1.302174 2.569579 0.999605 22.320674 50.528354 0.957591 0.324495 -1.186213 0.024371 -0.129007 -0.014238 0.132058 0.018426 0.003054 -0.011748 0.044781 0.178456 -0.059964 -0.000764 0.060728 4.724159 4.246962 -0.019220 0.093863 5.717639 -0.259171 4.207878 0.170246 100 F 7.338013 3.760409 8.760710 -0.519106 16.195416 0.25842665E+03 0.50939580E+04 4.756697 4.728869 1.302172 2.569578 0.999605 22.320649 50.528303 0.957590 0.324495 -1.186212 -0.024371 0.129007 -0.014238 0.132058 0.018426 -0.003055 0.011748 0.044783 0.178462 -0.059966 -0.000764 0.060730 4.724160 4.246963 -0.019220 -0.093863 5.717638 0.259172 4.207879 0.170247 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 3.480028 The total net atomic charge of the unit cell is 0.000002 Accuracy of reproducing the electrostatic potential in the unit cell: The inner radius (bohr) = 5.0000 The outer radius (bohr) = 12.0000 Valid grid points have density less than (e/(bohr^3)) = 0.0001 The number of valid grid points were= 89476 The rms potential error without charges in kcal/mol is= 3.63119 The rms potential error with partial charges in kcal/mol is= 1.36601 The RRMSE value at monopole order= 0.37619 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.36308 The RRMSE value at monopole order with cloud penetration is= 0.37538 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.33143 The RRMSE value at dipole order= 0.09127 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.31497 The RRMSE value at dipole order with cloud penetration= 0.08674 ****************************************************** 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.