84 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 6.848300 0.000000 0.000000 }, { -2.282740 20.931996 0.000000 }, { 2.282740 10.465993 18.127643 }] Mg 1.043615 21.051410 11.215391 1.539770 Mg 5.609144 20.119099 12.416529 1.539630 Mg 3.326379 21.625470 12.623365 1.539614 Mg 5.804685 10.346579 6.912252 1.539770 Mg 1.239156 11.278890 5.711114 1.539630 Mg 3.521921 9.772519 5.504278 1.539614 H 1.125595 24.572695 10.448411 0.120998 H 5.835105 24.216642 9.031917 0.110345 H 6.783184 5.030061 8.106138 0.111933 H 5.691121 17.694232 9.750497 0.120193 H 3.552325 16.645539 10.767095 0.110449 H 2.217660 14.971084 9.718411 0.111779 H 3.408344 20.529051 16.056379 0.120704 H 1.269552 21.933797 16.456274 0.110675 H 4.500443 11.396844 0.303094 0.112949 H 5.722705 6.825294 7.679232 0.120998 H 1.013195 7.181347 9.095726 0.110345 H 0.065116 26.367928 10.021505 0.111933 H 1.157179 13.703757 8.377146 0.120193 H 3.295975 14.752450 7.360548 0.110449 H 4.630640 16.426905 8.409232 0.111779 H 3.439956 10.868938 2.071264 0.120704 H 5.578748 9.464192 1.671369 0.110675 H 2.347857 20.001145 17.824549 0.112949 C 5.234708 22.253953 11.044992 0.643851 C 4.320120 23.299193 10.495543 -0.250787 C 2.931147 23.386165 10.820934 0.273066 C 2.152430 24.539727 10.124832 -0.231196 C 2.679546 25.522171 9.240747 0.100556 C 4.020307 25.330015 8.842302 -0.155477 C 4.805531 24.302673 9.378155 -0.071432 C 2.951936 19.370257 11.460296 0.643147 C 2.037346 18.371801 10.829816 -0.249299 C 0.648375 18.610111 10.591801 0.272877 C 6.717954 17.430489 9.940837 -0.231150 C 0.396767 16.173627 9.532059 0.099915 C 1.737526 15.924641 9.897693 -0.152830 C 2.522752 16.902375 10.519471 -0.073535 C 0.669167 21.171768 13.749998 0.641612 C 6.602874 21.124985 14.929927 -0.249119 C 5.213901 20.799702 14.842552 0.273001 C 4.435178 20.825762 16.189617 -0.232203 C 4.962289 21.100180 17.482480 0.101203 C 6.303050 21.541322 17.515291 -0.155908 C 7.088279 21.590931 16.357660 -0.072981 C 1.613592 9.144036 7.082651 0.643851 C 2.528180 8.098796 7.632100 -0.250787 C 3.917153 8.011824 7.306709 0.273066 C 4.695870 6.858262 8.002811 -0.231196 C 4.168754 5.875818 8.886896 0.100556 C 2.827993 6.067974 9.285341 -0.155477 C 2.042769 7.095316 8.749488 -0.071432 C 3.896364 12.027732 6.667347 0.643147 C 4.810954 13.026188 7.297827 -0.249299 C 6.199925 12.787878 7.535842 0.272877 C 0.130346 13.967500 8.186806 -0.231150 C 6.451533 15.224362 8.595584 0.099915 C 5.110774 15.473348 8.229950 -0.152829 C 4.325548 14.495614 7.608172 -0.073535 C 6.179133 10.226221 4.377645 0.641612 C 0.245426 10.273004 3.197716 -0.249119 C 1.634399 10.598287 3.285091 0.273001 C 2.413122 10.572227 1.938026 -0.232203 C 1.886011 10.297809 0.645163 0.101203 C 0.545250 9.856667 0.612352 -0.155908 C -0.239979 9.807058 1.769983 -0.072981 O -0.370899 22.265257 10.682439 -0.626712 O 4.811617 21.360366 11.834269 -0.805349 O 2.276378 22.541559 11.744356 -0.760353 O 4.194628 19.050625 11.631783 -0.626237 O 2.528849 20.500584 11.839526 -0.804303 O -0.006390 19.832121 10.861540 -0.760206 O 1.911859 21.480096 13.941064 -0.625624 O 0.246081 20.935028 12.581491 -0.803607 O 4.559137 20.422298 13.649390 -0.759956 O 7.219199 9.132732 7.445204 -0.626712 O 2.036683 10.037623 6.293374 -0.805349 O 4.571922 8.856430 6.383287 -0.760353 O 2.653672 12.347364 6.495860 -0.626237 O 4.319451 10.897405 6.288117 -0.804303 O 6.854690 11.565868 7.266103 -0.760206 O 4.936441 9.917893 4.186579 -0.625624 O 6.602219 10.462961 5.546152 -0.803608 O 2.289163 10.975691 4.478253 -0.759956 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 Mg 1.043615 21.051410 11.215391 1.539770 16.865832 0.19575665E+03 0.38412286E+04 7.698455 6.183611 -1.138608 1.862417 0.999378 14.990168 41.853951 0.426141 0.732486 -0.906931 0.011936 0.002302 -0.027038 0.029645 0.000903 -0.043757 -0.006192 0.006849 0.179609 -0.045015 -0.033475 0.078490 10.318402 14.825226 0.616862 -0.039073 9.606660 0.087987 6.523321 -0.000000 2 Mg 5.609144 20.119099 12.416529 1.539630 16.913486 0.19637991E+03 0.38567516E+04 7.713393 6.193878 -1.139277 1.861532 0.999410 15.011833 41.940502 0.425718 0.732587 -0.906845 0.012059 -0.023823 0.011705 0.029154 -0.038601 0.020677 -0.037430 -0.069543 -0.046315 -0.045304 -0.033624 0.078928 10.341583 14.860970 -0.343467 -0.514494 7.232526 1.295832 8.931253 -0.000000 3 Mg 3.326379 21.625470 12.623365 1.539614 16.939460 0.19673240E+03 0.38656494E+04 7.722478 6.200370 -1.137794 1.861629 0.999403 15.024414 41.994987 0.425372 0.732809 -0.906720 0.012112 0.022687 0.014685 0.029615 0.037484 0.023151 0.043270 -0.057680 -0.013661 -0.045198 -0.033334 0.078532 10.355135 14.881606 -0.275487 0.555573 7.394172 -1.385927 8.789629 -0.000000 4 Mg 5.804685 10.346579 6.912252 1.539770 16.865832 0.19575665E+03 0.38412286E+04 7.698456 6.183611 -1.138608 1.862417 0.999378 14.990168 41.853953 0.426141 0.732486 -0.906930 -0.011936 -0.002302 0.027038 0.029645 0.000903 -0.043757 -0.006192 0.006849 0.179609 -0.045015 -0.033475 0.078490 10.318403 14.825227 0.616862 -0.039073 9.606660 0.087987 6.523321 -0.000000 5 Mg 1.239156 11.278890 5.711114 1.539630 16.913485 0.19637990E+03 0.38567513E+04 7.713392 6.193877 -1.139277 1.861532 0.999410 15.011833 41.940499 0.425718 0.732587 -0.906845 -0.012059 0.023823 -0.011705 0.029154 -0.038601 0.020677 -0.037430 -0.069543 -0.046315 -0.045304 -0.033624 0.078928 10.341581 14.860967 -0.343467 -0.514494 7.232525 1.295832 8.931252 -0.000000 6 Mg 3.521921 9.772519 5.504278 1.539614 16.939460 0.19673240E+03 0.38656494E+04 7.722479 6.200370 -1.137794 1.861629 0.999403 15.024414 41.994988 0.425372 0.732809 -0.906720 -0.012112 -0.022687 -0.014685 0.029615 0.037484 0.023151 0.043270 -0.057680 -0.013661 -0.045198 -0.033334 0.078532 10.355136 14.881606 -0.275487 0.555573 7.394172 -1.385927 8.789629 -0.000000 7 H 1.125595 24.572695 10.448411 0.120998 1.800404 0.14820687E+02 0.16860820E+03 2.362077 2.178225 -1.734369 2.034678 0.991731 4.291717 12.652574 0.448464 1.200518 -0.725208 -0.040898 -0.003835 0.019615 0.045521 -0.005361 -0.011402 -0.008869 0.016515 0.001815 -0.018476 0.002178 0.016299 2.537913 3.305685 -0.048113 -0.203124 2.394275 -0.394410 1.913778 0.000000 8 H 5.835105 24.216642 9.031917 0.110345 2.097889 0.17797445E+02 0.21014459E+03 2.561410 2.352515 -1.554599 2.111545 0.992458 4.235121 12.368881 0.444843 1.166107 -0.736788 0.051521 -0.002690 -0.024099 0.056942 -0.001343 -0.017366 -0.009279 0.020788 0.003627 -0.020090 -0.003951 0.024042 2.729458 3.788649 -0.105863 -0.293766 2.361892 -0.242149 2.037835 -0.000000 9 H 6.783184 5.030061 8.106138 0.111933 2.003867 0.16378633E+02 0.18942942E+03 2.485559 2.256733 -1.509295 2.132633 0.993375 4.131664 11.945099 0.454174 1.166041 -0.736749 0.024659 0.022462 -0.035047 0.048383 -0.004342 -0.014873 -0.012890 0.010858 0.013967 -0.021959 0.001477 0.020482 2.724160 2.523100 0.369128 -0.366988 3.122432 -0.974097 2.526947 -0.000000 10 H 5.691121 17.694232 9.750497 0.120193 1.804506 0.14862897E+02 0.16922848E+03 2.366887 2.182286 -1.734540 2.034503 0.991966 4.297982 12.681137 0.447698 1.201576 -0.724964 -0.041077 0.018981 -0.006451 0.045708 -0.007283 0.010470 0.000365 0.002019 -0.042287 -0.018656 0.002130 0.016525 2.543445 3.313595 -0.152418 0.143651 2.380609 0.406688 1.936131 0.000000 11 H 3.552325 16.645539 10.767095 0.110449 2.097550 0.17796850E+02 0.21012400E+03 2.559985 2.351557 -1.548434 2.113404 0.992501 4.237166 12.372184 0.445220 1.165196 -0.736973 0.051298 -0.019805 0.014364 0.056833 -0.014221 0.009960 -0.000658 0.003797 -0.048295 -0.020216 -0.003796 0.024012 2.727746 3.785279 -0.200940 0.238054 2.327576 0.261369 2.070382 -0.000000 12 H 2.217660 14.971084 9.718411 0.111779 2.013454 0.16469397E+02 0.19074574E+03 2.493738 2.263140 -1.515237 2.129692 0.993448 4.139101 11.975632 0.453474 1.166209 -0.736710 0.024501 -0.041619 -0.001962 0.048335 -0.010788 0.011130 0.001062 -0.009602 -0.047525 -0.021929 0.001375 0.020555 2.734049 2.531443 -0.505893 -0.137142 3.534439 0.749194 2.136266 -0.000000 13 H 3.408344 20.529051 16.056379 0.120704 1.798257 0.14800377E+02 0.16831375E+03 2.359884 2.176519 -1.636198 2.067119 0.991331 4.290017 12.643789 0.448720 1.200282 -0.725268 -0.041072 -0.015167 -0.013029 0.045680 0.012523 0.001180 0.008613 0.017214 0.004058 -0.018494 0.002084 0.016410 2.535333 3.301325 0.199518 0.059771 1.691185 -0.010820 2.613490 0.000000 14 H 1.269552 21.933797 16.456274 0.110675 2.092955 0.17748514E+02 0.20943011E+03 2.557764 2.349573 -1.551615 2.113050 0.992560 4.231065 12.354443 0.445022 1.166399 -0.736716 0.051326 0.022257 0.009950 0.056822 0.015654 0.007362 0.009797 0.019989 0.000481 -0.020148 -0.003735 0.023883 2.725263 3.781565 0.306481 0.054958 1.906978 -0.019212 2.487247 -0.000000 15 H 4.500443 11.396844 0.303094 0.112949 1.999838 0.16339512E+02 0.18888453E+03 2.483518 2.255027 -1.509061 2.133230 0.993528 4.126564 11.931668 0.453997 1.167067 -0.736507 0.024436 0.018918 0.036478 0.047809 0.015030 0.003708 0.011834 0.012609 0.019702 -0.021937 0.001436 0.020501 2.721753 2.520943 0.133117 0.502544 1.831001 0.228980 3.813315 -0.000000 16 H 5.722705 6.825294 7.679232 0.120998 1.800404 0.14820687E+02 0.16860820E+03 2.362077 2.178225 -1.734369 2.034678 0.991731 4.291717 12.652573 0.448464 1.200518 -0.725208 0.040898 0.003835 -0.019615 0.045521 -0.005361 -0.011402 -0.008869 0.016515 0.001815 -0.018476 0.002178 0.016299 2.537912 3.305685 -0.048113 -0.203124 2.394274 -0.394410 1.913778 0.000000 17 H 1.013195 7.181347 9.095726 0.110345 2.097890 0.17797454E+02 0.21014471E+03 2.561411 2.352516 -1.554599 2.111545 0.992458 4.235122 12.368885 0.444843 1.166107 -0.736788 -0.051521 0.002690 0.024099 0.056942 -0.001343 -0.017366 -0.009279 0.020788 0.003627 -0.020090 -0.003951 0.024042 2.729459 3.788650 -0.105863 -0.293766 2.361893 -0.242150 2.037835 -0.000000 18 H 0.065116 26.367928 10.021505 0.111933 2.003869 0.16378647E+02 0.18942964E+03 2.485561 2.256734 -1.509296 2.132633 0.993375 4.131665 11.945106 0.454174 1.166042 -0.736749 -0.024659 -0.022462 0.035047 0.048383 -0.004342 -0.014873 -0.012890 0.010858 0.013967 -0.021959 0.001477 0.020482 2.724162 2.523102 0.369128 -0.366989 3.122435 -0.974099 2.526949 -0.000000 19 H 1.157179 13.703757 8.377146 0.120193 1.804506 0.14862899E+02 0.16922851E+03 2.366888 2.182286 -1.734540 2.034503 0.991966 4.297982 12.681139 0.447698 1.201576 -0.724964 0.041077 -0.018981 0.006451 0.045708 -0.007283 0.010470 0.000365 0.002019 -0.042287 -0.018656 0.002130 0.016525 2.543446 3.313596 -0.152418 0.143651 2.380610 0.406688 1.936132 0.000000 20 H 3.295975 14.752450 7.360548 0.110449 2.097550 0.17796843E+02 0.21012388E+03 2.559984 2.351556 -1.548434 2.113405 0.992501 4.237165 12.372179 0.445220 1.165196 -0.736973 -0.051298 0.019805 -0.014364 0.056833 -0.014221 0.009960 -0.000658 0.003797 -0.048295 -0.020216 -0.003796 0.024012 2.727745 3.785277 -0.200940 0.238054 2.327576 0.261369 2.070381 -0.000000 21 H 4.630640 16.426905 8.409232 0.111779 2.013454 0.16469399E+02 0.19074577E+03 2.493738 2.263140 -1.515237 2.129692 0.993448 4.139101 11.975632 0.453474 1.166209 -0.736710 -0.024501 0.041619 0.001962 0.048335 -0.010788 0.011130 0.001062 -0.009602 -0.047525 -0.021929 0.001375 0.020555 2.734049 2.531443 -0.505893 -0.137142 3.534439 0.749194 2.136266 -0.000000 22 H 3.439956 10.868938 2.071264 0.120704 1.798257 0.14800371E+02 0.16831368E+03 2.359885 2.176519 -1.636198 2.067119 0.991331 4.290016 12.643789 0.448720 1.200283 -0.725268 0.041072 0.015167 0.013029 0.045680 0.012523 0.001180 0.008613 0.017214 0.004058 -0.018494 0.002084 0.016410 2.535334 3.301326 0.199518 0.059771 1.691185 -0.010820 2.613490 0.000000 23 H 5.578748 9.464192 1.671369 0.110675 2.092953 0.17748491E+02 0.20942976E+03 2.557762 2.349571 -1.551615 2.113050 0.992560 4.231063 12.354433 0.445023 1.166398 -0.736716 -0.051326 -0.022257 -0.009950 0.056822 0.015654 0.007362 0.009797 0.019989 0.000481 -0.020148 -0.003735 0.023883 2.725261 3.781561 0.306481 0.054958 1.906976 -0.019212 2.487245 -0.000000 24 H 2.347857 20.001145 17.824549 0.112949 1.999836 0.16339494E+02 0.18888425E+03 2.483515 2.255025 -1.509060 2.133230 0.993528 4.126563 11.931659 0.453998 1.167066 -0.736507 -0.024436 -0.018918 -0.036478 0.047809 0.015030 0.003708 0.011834 0.012609 0.019702 -0.021937 0.001436 0.020501 2.721750 2.520940 0.133117 0.502544 1.831000 0.228980 3.813310 -0.000000 25 C 5.234708 22.253953 11.044992 0.643851 25.858774 0.24309643E+03 0.49986169E+04 8.127783 5.556237 0.145627 2.117564 0.999715 21.755033 60.701969 0.625490 0.476227 -1.017462 0.039634 -0.060451 0.015616 0.073953 0.041077 0.025988 0.056602 -0.054617 0.133589 -0.071781 -0.026839 0.098620 11.214172 13.955417 -2.894012 0.297783 11.737464 -4.984961 7.949636 0.000001 26 C 4.320120 23.299193 10.495543 -0.250787 57.018894 0.63737231E+03 0.16295450E+05 12.560038 8.239598 0.035926 1.958666 0.999579 31.938582 92.135250 0.599767 0.399439 -1.088080 0.030265 0.049570 -0.062589 0.085385 0.000936 -0.012622 -0.026278 -0.036223 -0.025342 -0.030456 -0.007937 0.038392 18.741214 20.085198 -5.802128 1.591310 22.496167 -10.713684 13.642277 -0.000000 27 C 2.931147 23.386165 10.820934 0.273066 40.750554 0.42104187E+03 0.97815852E+04 10.412918 6.919562 0.162647 2.043625 0.999720 26.544894 74.901983 0.618243 0.426445 -1.062013 -0.065106 -0.028210 0.058328 0.091852 0.020452 -0.036866 -0.012791 -0.023071 0.022410 -0.044200 -0.003407 0.047608 15.408066 14.703437 -0.590591 -1.152274 19.803002 -9.431443 11.717758 0.000000 28 C 2.152430 24.539727 10.124832 -0.231196 56.726878 0.63057143E+03 0.16216478E+05 12.777881 8.341390 -0.138033 1.898935 0.998891 33.009034 98.208397 0.575586 0.413784 -1.069341 0.029598 -0.006933 -0.004160 0.030682 -0.002301 -0.025743 0.016819 0.061722 0.003537 -0.039660 -0.007088 0.046748 19.853379 15.507211 -2.467730 0.047272 28.749595 -13.801421 15.303330 -0.000000 29 C 2.679546 25.522171 9.240747 0.100556 46.920203 0.45290016E+03 0.10721850E+05 11.465374 7.169451 -0.274960 1.910606 0.998675 27.512137 78.521862 0.607909 0.425599 -1.061895 0.005656 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11.631783 -0.626237 40.121320 0.53327267E+03 0.12761242E+05 9.343354 7.083625 0.406751 2.180267 0.997771 27.725059 72.113350 0.725386 0.352852 -1.146816 -0.060683 0.001779 -0.021153 0.064289 -0.013533 -0.024768 -0.046017 0.082440 0.083841 -0.080408 0.021498 0.058910 12.514083 20.641762 1.334293 2.893911 9.718870 2.552456 7.181618 0.000000 71 O 2.528849 20.500584 11.839526 -0.804303 51.397733 0.66647329E+03 0.17029589E+05 11.004502 7.882911 -0.270617 1.929279 0.999203 30.219050 83.870446 0.685588 0.349641 -1.138196 0.032275 -0.073561 0.020014 0.082786 -0.019515 -0.052144 -0.039136 -0.060204 0.085543 -0.084617 0.014428 0.070189 15.434223 18.676263 -1.438233 0.922698 19.462984 3.993433 8.163422 0.000000 72 O -0.006390 19.832121 10.861540 -0.760206 52.066654 0.65547091E+03 0.16549564E+05 11.103689 7.786587 0.012141 2.019869 0.998590 29.877790 80.359777 0.699360 0.346874 -1.149372 -0.015444 -0.095724 -0.055766 0.111855 -0.067247 0.007046 0.041139 -0.113108 -0.054962 -0.087666 -0.019018 0.106684 16.161668 13.994892 -4.667476 -2.571066 23.248301 8.593661 11.241810 -0.000000 73 O 1.911859 21.480096 13.941064 -0.625624 40.040408 0.53201835E+03 0.12722716E+05 9.327757 7.072677 0.409192 2.181421 0.997737 27.706298 72.021659 0.726408 0.352592 -1.147119 -0.061152 -0.019165 0.009080 0.064725 -0.015025 0.024103 -0.013327 -0.019546 -0.223736 -0.080737 0.021332 0.059405 12.491355 20.605599 1.836469 -2.597850 5.597322 -0.177264 11.271142 0.000000 74 O 0.246081 20.935028 12.581491 -0.803607 51.368144 0.66603735E+03 0.17014004E+05 10.996621 7.877532 -0.271571 1.928967 0.999203 30.209768 83.806978 0.686254 0.349392 -1.138510 0.032074 0.053499 0.054862 0.083070 -0.035205 0.042462 0.013924 -0.104424 -0.044808 -0.084288 0.013837 0.070451 15.422429 18.662387 1.519091 0.787817 7.525281 2.894608 20.079620 0.000000 75 O 4.559137 20.422298 13.649390 -0.759956 52.020297 0.65483150E+03 0.16528470E+05 11.094740 7.780570 0.028825 2.025140 0.998414 29.869294 80.310353 0.699968 0.346677 -1.149599 -0.015245 -0.000626 0.111244 0.112286 0.039589 0.055266 0.015902 -0.015073 0.241966 -0.087986 -0.019286 0.107271 16.148093 13.978441 0.106537 5.320606 6.796613 0.902486 27.669226 -0.000000 76 O 7.219199 9.132732 7.445204 -0.626712 40.073547 0.53262139E+03 0.12740664E+05 9.332308 7.076387 0.408872 2.180873 0.997835 27.721145 72.068736 0.726268 0.352562 -1.147151 0.060829 -0.017285 -0.012041 0.064373 0.028455 0.000623 0.058943 0.059750 0.015953 -0.080377 0.021408 0.058969 12.497069 20.614030 -3.166558 -0.293058 10.011686 -2.369772 6.865491 0.000000 77 O 2.036683 10.037623 6.293374 -0.805349 51.456319 0.66736022E+03 0.17057409E+05 11.010200 7.886039 -0.265656 1.930368 0.999204 30.241733 83.937842 0.685748 0.349453 -1.138383 -0.032189 -0.019905 0.073749 0.082893 0.055602 0.008690 0.025704 -0.036741 0.159567 -0.085635 0.014764 0.070872 15.443956 18.690157 -0.080661 -1.709584 14.455687 -6.892889 13.186024 0.000000 78 O 4.571922 8.856430 6.383287 -0.760353 52.041120 0.65515837E+03 0.16539425E+05 11.098663 7.783547 0.014879 2.020787 0.998638 29.875626 80.344122 0.699668 0.346769 -1.149478 0.015609 -0.096816 0.055517 0.112690 0.028870 -0.062177 -0.056875 -0.085722 0.028770 -0.087901 -0.019652 0.107554 16.152642 13.984907 4.551770 -2.752198 21.673917 -9.491150 12.799101 -0.000000 79 O 2.653672 12.347364 6.495860 -0.626237 40.121314 0.53327259E+03 0.12761239E+05 9.343353 7.083625 0.406751 2.180267 0.997771 27.725058 72.113345 0.725386 0.352852 -1.146816 0.060683 -0.001779 0.021153 0.064289 -0.013533 -0.024768 -0.046017 0.082440 0.083841 -0.080408 0.021498 0.058910 12.514081 20.641759 1.334292 2.893911 9.718868 2.552455 7.181617 -0.000000 80 O 4.319451 10.897405 6.288117 -0.804303 51.397733 0.66647329E+03 0.17029589E+05 11.004502 7.882911 -0.270617 1.929279 0.999203 30.219050 83.870446 0.685588 0.349641 -1.138196 -0.032275 0.073561 -0.020014 0.082786 -0.019515 -0.052144 -0.039136 -0.060204 0.085543 -0.084617 0.014428 0.070189 15.434223 18.676264 -1.438233 0.922698 19.462983 3.993433 8.163422 0.000000 81 O 6.854690 11.565868 7.266103 -0.760206 52.066660 0.65547098E+03 0.16549567E+05 11.103690 7.786587 0.012141 2.019869 0.998590 29.877791 80.359783 0.699360 0.346874 -1.149372 0.015444 0.095724 0.055766 0.111855 -0.067247 0.007046 0.041139 -0.113108 -0.054962 -0.087666 -0.019018 0.106684 16.161670 13.994893 -4.667476 -2.571066 23.248304 8.593662 11.241812 -0.000000 82 O 4.936441 9.917893 4.186579 -0.625624 40.040406 0.53201833E+03 0.12722715E+05 9.327756 7.072676 0.409192 2.181420 0.997737 27.706299 72.021660 0.726408 0.352592 -1.147119 0.061152 0.019165 -0.009080 0.064725 -0.015025 0.024103 -0.013327 -0.019546 -0.223736 -0.080737 0.021332 0.059405 12.491354 20.605598 1.836469 -2.597849 5.597322 -0.177264 11.271141 0.000000 83 O 6.602219 10.462961 5.546152 -0.803608 51.368147 0.66603738E+03 0.17014005E+05 10.996622 7.877533 -0.271572 1.928967 0.999203 30.209769 83.806981 0.686254 0.349392 -1.138510 -0.032074 -0.053499 -0.054862 0.083070 -0.035205 0.042462 0.013924 -0.104424 -0.044808 -0.084288 0.013837 0.070451 15.422430 18.662387 1.519091 0.787817 7.525281 2.894608 20.079621 0.000000 84 O 2.289163 10.975691 4.478253 -0.759956 52.020297 0.65483151E+03 0.16528470E+05 11.094739 7.780570 0.028825 2.025140 0.998414 29.869295 80.310354 0.699969 0.346677 -1.149599 0.015245 0.000626 -0.111244 0.112286 0.039589 0.055266 0.015902 -0.015073 0.241966 -0.087986 -0.019286 0.107271 16.148092 13.978440 0.106537 5.320606 6.796613 0.902485 27.669224 -0.000000 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -0.000015 The total net atomic charge of the unit cell is 0.000006 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= 393868 The rms potential error without charges in kcal/mol is= 2.07506 The rms potential error with partial charges in kcal/mol is= 0.43928 The RRMSE value at monopole order= 0.21169 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.43518 The RRMSE value at monopole order with cloud penetration is= 0.20972 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.28098 The RRMSE value at dipole order= 0.13541 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.26917 The RRMSE value at dipole order with cloud penetration= 0.12972 ****************************************************** 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.