64 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 8.426000 0.000000 0.000000 }, { -3.628891 8.919013 0.000000 }, { 0.000000 0.000000 17.159000 }] Lu 7.020330 0.228327 4.411579 1.732094 Lu -0.408775 4.231180 12.991079 1.731795 Lu -2.223221 8.690686 12.747421 1.731879 Lu 5.205884 4.687833 4.167921 1.732051 C 7.546229 0.230111 1.688446 0.615334 C 7.851944 0.305030 0.247090 -0.171235 C 4.034494 1.751694 4.957235 0.697519 C 2.810047 0.919550 5.157995 -0.178002 C -0.847203 8.543523 4.850849 -0.176377 C -0.245162 3.249196 3.675458 0.725449 C -0.934674 4.229396 10.267946 0.615369 C -1.240389 4.154476 8.826590 -0.171436 C 2.577060 2.707812 13.536735 0.698025 C 3.801508 3.539956 13.737495 -0.177359 C 3.829866 4.834997 13.430349 -0.176773 C 6.856717 1.210310 12.254958 0.728844 C -2.749120 8.688902 15.470554 0.615457 C -3.054835 8.613983 16.911910 -0.171342 C 0.762615 7.167319 12.201765 0.697746 C 1.987062 7.999463 12.001005 -0.180053 C 5.644312 0.375490 12.308151 -0.177860 C 5.042271 5.669817 13.483542 0.725554 C 5.731783 4.689617 6.891054 0.615652 C 6.037498 4.764537 8.332410 -0.171642 C 2.220049 6.211201 3.622265 0.697518 C 0.995601 5.379057 3.421505 -0.177996 C 0.967243 4.084016 3.728651 -0.176369 C -2.059608 7.708703 4.904042 0.725450 O 4.674300 8.510522 2.493203 -0.617548 O 6.517790 0.827684 2.115705 -0.574046 O 5.092688 1.203175 4.626066 -0.624017 O 3.896246 2.992329 5.084212 -0.575872 O -1.349544 3.780770 3.340857 -0.650222 O -0.115427 2.052265 3.967161 -0.586143 O -1.691637 4.867997 11.072703 -0.617477 O 0.093765 3.631822 10.695205 -0.574156 O 1.518867 3.256332 13.205566 -0.624106 O 2.715308 1.467178 13.663712 -0.575864 O 7.961099 0.678737 11.920357 -0.649360 O 6.726982 2.407242 12.546661 -0.586074 O 0.122809 0.408491 14.665797 -0.617602 O -1.720681 8.091329 15.043295 -0.574178 O -0.295579 7.715838 12.532934 -0.623786 O 0.900863 5.926684 12.074788 -0.575284 O 6.146653 5.138243 13.818143 -0.650302 O 4.912536 6.866748 13.191839 -0.586133 O 6.488746 4.051016 6.086297 -0.617519 O 4.703344 5.287191 6.463795 -0.574055 O 3.278242 5.662681 3.953434 -0.624003 O 2.081801 7.451835 3.495288 -0.575887 O -3.163990 8.240276 5.238643 -0.650216 O -1.929873 6.511771 4.612339 -0.586147 H 7.148361 0.861309 16.702399 0.135696 H 1.864265 1.391009 5.585426 0.128790 H 0.107709 8.014625 4.522083 0.118769 H -0.536806 3.598197 8.122899 0.135511 H 4.747289 3.068497 14.164926 0.128976 H 2.874954 5.363894 13.101583 0.118711 H -2.351252 8.057704 0.456601 0.135658 H 2.932844 7.528004 11.573574 0.127063 H 4.650541 0.833393 12.627994 0.118164 H 5.337204 5.319567 9.040391 0.135817 H 0.049820 5.850516 2.994074 0.128781 H 1.922155 3.555119 4.057417 0.118770 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 Lu 7.020330 0.228327 4.411579 1.732094 196.750863 0.48177344E+04 0.18857181E+06 25.240252 21.309997 0.238564 1.783268 0.999947 83.381216 229.334930 0.442708 0.353472 -1.215028 -0.021226 -0.002616 0.166681 0.168047 0.087523 -0.037515 -0.024181 -0.094226 0.817255 -0.236390 -0.041870 0.278259 29.074328 34.166597 -0.973598 -2.829385 31.512311 1.036249 21.544076 0.000015 2 Lu -0.408775 4.231180 12.991079 1.731795 196.786615 0.48192318E+04 0.18864555E+06 25.243573 21.313565 0.238826 1.783278 0.999947 83.390928 229.372706 0.442661 0.353481 -1.215018 0.021185 0.002604 0.166813 0.168173 0.087686 0.037575 0.023976 -0.093306 0.817721 -0.236399 -0.041991 0.278390 29.077228 34.172668 -0.974744 2.827949 31.507155 -1.037394 21.551861 0.000017 3 Lu -2.223221 8.690686 12.747421 1.731879 196.788783 0.48149034E+04 0.18842815E+06 25.241055 21.301504 0.242845 1.784481 0.999943 83.369214 229.261392 0.442878 0.353398 -1.215125 0.020862 0.002516 -0.166844 0.168162 0.086947 -0.037216 -0.024550 -0.094251 0.816131 -0.235673 -0.042218 0.277892 29.090298 34.249597 -0.942119 -2.842134 31.479353 1.037347 21.541943 0.000022 4 Lu 5.205884 4.687833 4.167921 1.732051 196.761823 0.48179755E+04 0.18858379E+06 25.241231 21.310580 0.238524 1.783247 0.999947 83.382892 229.341774 0.442700 0.353474 -1.215025 -0.021221 -0.002611 -0.166686 0.168051 0.087505 0.037535 0.024145 -0.094204 0.817074 -0.236342 -0.041856 0.278198 29.075558 34.167945 -0.973699 2.829876 31.512948 -1.036729 21.545779 0.000013 5 C 7.546229 0.230111 1.688446 0.615334 23.436051 0.25733133E+03 0.53796093E+04 7.638708 5.726639 -0.207835 1.984563 0.999381 22.643005 64.189504 0.613070 0.477901 -1.014212 -0.000580 -0.005844 0.026642 0.027282 0.069171 0.022806 0.021574 -0.044335 -0.235336 -0.083957 -0.032790 0.116747 9.069349 7.438129 -1.665285 -2.465576 5.557246 0.076013 14.212671 0.000036 6 C 7.851944 0.305030 0.247090 -0.171235 42.700043 0.53772938E+03 0.13231266E+05 10.441050 7.604719 0.057655 1.977454 0.999695 30.670618 87.996592 0.617212 0.403305 -1.080919 0.000458 -0.000825 -0.016676 0.016702 0.035037 0.010260 0.019826 -0.021667 -0.088919 -0.036059 -0.021048 0.057106 12.768034 10.200488 -2.233381 -5.164492 6.628243 0.944599 21.475372 -0.000015 7 C 4.034494 1.751694 4.957235 0.697519 22.798725 0.21917621E+03 0.43873441E+04 7.400724 5.266037 -0.046472 2.060486 0.998725 20.841358 57.197413 0.644900 0.474467 -1.019382 0.045556 0.024213 -0.012334 0.053044 -0.009094 0.029959 0.019698 0.002148 0.336772 -0.071920 -0.047354 0.119275 8.867202 10.545594 0.867432 -1.139480 11.795044 0.819166 4.260967 0.000013 8 C 2.810047 0.919550 5.157995 -0.178002 41.435771 0.51131963E+03 0.12433292E+05 10.190339 7.413647 0.070018 1.986629 0.999690 30.318799 86.684463 0.624899 0.403091 -1.080257 -0.021100 -0.010735 -0.020051 0.031024 -0.012331 0.026324 -0.009998 -0.004832 0.215149 -0.050375 -0.028710 0.079085 12.271451 13.951392 4.775578 -0.899892 17.133398 1.170050 5.729564 -0.000007 9 C -0.847203 8.543523 4.850849 -0.176377 42.079701 0.51191315E+03 0.12472485E+05 10.380250 7.480290 0.077805 1.996919 0.999559 30.195853 86.899182 0.613307 0.409894 -1.073922 0.005664 0.023839 -0.021315 0.032476 -0.019926 0.012549 -0.040778 -0.016720 0.241192 -0.063194 -0.032745 0.095940 12.539049 13.976621 4.897678 -0.444137 18.039795 1.483572 5.600731 -0.000009 10 C -0.245162 3.249196 3.675458 0.725449 21.909814 0.22308074E+03 0.45190828E+04 7.429243 5.455695 -0.357571 1.968253 0.998732 21.158191 59.865511 0.604294 0.500345 -0.998408 -0.048873 -0.029305 -0.010217 0.057895 -0.017207 -0.015479 0.044064 -0.017608 0.286058 -0.067872 -0.042998 0.110871 8.744419 9.952233 1.209487 0.314509 12.014069 -0.489203 4.266954 0.000026 11 C -0.934674 4.229396 10.267946 0.615369 23.437551 0.25734359E+03 0.53799318E+04 7.639021 5.726767 -0.207633 1.984595 0.999379 22.643625 64.191733 0.613064 0.477900 -1.014213 0.000584 0.005819 0.026641 0.027275 0.069176 -0.022844 -0.021545 -0.044147 -0.235395 -0.083982 -0.032751 0.116733 9.069387 7.438642 -1.665392 2.465812 5.557407 -0.074776 14.212114 0.000038 12 C -1.240389 4.154476 8.826590 -0.171436 42.690638 0.53787461E+03 0.13235817E+05 10.439503 7.605686 0.058657 1.977684 0.999697 30.676150 88.017559 0.617176 0.403299 -1.080916 -0.000444 0.000787 -0.016652 0.016676 0.035092 -0.010279 -0.019834 -0.021592 -0.088966 -0.036081 -0.021078 0.057159 12.763839 10.196602 -2.231951 5.158071 6.627015 -0.939754 21.467900 -0.000021 13 C 2.577060 2.707812 13.536735 0.698025 22.791404 0.21906822E+03 0.43846680E+04 7.399831 5.265204 -0.048236 2.060067 0.998729 20.834269 57.175705 0.644862 0.474550 -1.019331 -0.045385 -0.024431 -0.012474 0.053031 -0.009314 -0.030128 -0.019788 0.002385 0.336325 -0.072131 -0.047069 0.119201 8.866399 10.531770 0.871369 1.142202 11.806450 -0.816814 4.260978 0.000010 14 C 3.801508 3.539956 13.737495 -0.177359 41.387994 0.51099585E+03 0.12423546E+05 10.182675 7.411618 0.064983 1.985245 0.999690 30.308661 86.651106 0.624939 0.403125 -1.080225 0.021313 0.010363 -0.020713 0.031475 -0.012441 -0.026571 0.010303 -0.005307 0.214850 -0.050540 -0.028627 0.079168 12.257386 13.943492 4.788371 0.904402 17.099820 -1.174935 5.728846 -0.000014 15 C 3.829866 4.834997 13.430349 -0.176773 42.079900 0.51217057E+03 0.12480431E+05 10.380058 7.482207 0.077538 1.996747 0.999558 30.204101 86.931158 0.613218 0.409898 -1.073910 -0.005555 -0.023821 -0.021549 0.032599 -0.019971 -0.012475 0.040863 -0.016888 0.240404 -0.063152 -0.032616 0.095768 12.535785 13.983914 4.905178 0.443901 18.021192 -1.486019 5.602250 0.000001 16 C 6.856717 1.210310 12.254958 0.728844 21.952845 0.22252671E+03 0.45053204E+04 7.442851 5.451773 -0.370903 1.964800 0.998625 21.122920 59.760243 0.604001 0.500870 -0.998089 0.047745 0.027796 -0.010487 0.056233 -0.016706 0.015388 -0.043454 -0.018320 0.281948 -0.066777 -0.042561 0.109338 8.771164 9.963391 1.251266 -0.308737 12.074932 0.490283 4.275169 0.000026 17 C -2.749120 8.688902 15.470554 0.615457 23.436283 0.25730658E+03 0.53789821E+04 7.638937 5.726471 -0.208036 1.984513 0.999381 22.641926 64.186553 0.613059 0.477919 -1.014199 0.000570 0.005806 -0.026634 0.027266 0.069127 0.022849 0.021583 -0.044339 -0.235550 -0.084041 -0.032708 0.116750 9.070305 7.440661 -1.665163 -2.467694 5.556298 0.077100 14.213954 0.000037 18 C -3.054835 8.613983 16.911910 -0.171342 42.705561 0.53777737E+03 0.13232736E+05 10.441934 7.605057 0.057659 1.977443 0.999695 30.672125 88.001757 0.617199 0.403305 -1.080920 -0.000459 0.000804 0.016673 0.016699 0.034979 0.010235 0.019826 -0.021600 -0.088844 -0.036042 -0.020985 0.057027 12.769748 10.202062 -2.233364 -5.166293 6.628407 0.944781 21.478774 -0.000014 19 C 0.762615 7.167319 12.201765 0.697746 22.782222 0.21910591E+03 0.43855477E+04 7.397251 5.265368 -0.045627 2.060784 0.998690 20.836168 57.179046 0.644914 0.474498 -1.019374 -0.045546 -0.024259 0.012256 0.053039 -0.009226 0.029990 0.019577 0.002595 0.337162 -0.072080 -0.047303 0.119383 8.861958 10.520980 0.866737 -1.136457 11.807971 0.822789 4.256922 0.000009 20 C 1.987062 7.999463 12.001005 -0.180053 41.239676 0.51204585E+03 0.12455387E+05 10.156288 7.416036 0.082400 1.989878 0.999721 30.355684 86.805784 0.625161 0.402778 -1.080465 0.020814 0.009803 0.019898 0.030418 -0.012737 0.027008 -0.011067 -0.003100 0.219205 -0.051041 -0.029859 0.080900 12.209720 13.927062 4.691886 -0.916667 16.988769 1.163061 5.713329 -0.000006 21 C 5.644312 0.375490 12.308151 -0.177860 42.127595 0.51223358E+03 0.12482710E+05 10.393202 7.485459 0.076766 1.996667 0.999539 30.207608 86.952021 0.612724 0.410204 -1.073679 -0.002431 -0.019024 0.021247 0.028622 -0.020367 0.013495 -0.040532 -0.020078 0.241684 -0.063910 -0.032425 0.096335 12.565045 14.386613 5.130694 -0.470744 17.717323 1.374205 5.591198 -0.000007 22 C 5.042271 5.669817 13.483542 0.725554 21.906199 0.22307836E+03 0.45190740E+04 7.428716 5.455874 -0.357944 1.968128 0.998732 21.158505 59.868888 0.604243 0.500383 -0.998378 0.048841 0.029295 0.010165 0.057853 -0.017298 -0.015422 0.044092 -0.017675 0.286007 -0.067970 -0.042898 0.110868 8.742548 9.957300 1.212657 0.314393 12.003301 -0.489855 4.267044 0.000023 23 C 5.731783 4.689617 6.891054 0.615652 23.439154 0.25727557E+03 0.53782029E+04 7.639797 5.726312 -0.209045 1.984231 0.999377 22.640166 64.181991 0.613034 0.477950 -1.014177 -0.000517 -0.005866 -0.026483 0.027130 0.069103 -0.022753 -0.021579 -0.044240 -0.235047 -0.083847 -0.032769 0.116616 9.071316 7.439316 -1.665060 2.467894 5.557568 -0.076626 14.217063 0.000032 24 C 6.037498 4.764537 8.332410 -0.171642 42.727379 0.53788759E+03 0.13236221E+05 10.445988 7.606068 0.056079 1.977020 0.999700 30.675020 88.014685 0.617125 0.403330 -1.080895 0.000343 -0.000798 0.016224 0.016247 0.035157 -0.010191 -0.019863 -0.021898 -0.089366 -0.036203 -0.021100 0.057303 12.776537 10.187755 -2.223907 5.161378 6.625606 -0.935494 21.516250 -0.000009 25 C 2.220049 6.211201 3.622265 0.697518 22.798513 0.21917618E+03 0.43873438E+04 7.400677 5.266038 -0.046478 2.060484 0.998725 20.841378 57.197499 0.644899 0.474467 -1.019382 0.045551 0.024216 0.012352 0.053046 -0.009091 -0.029960 -0.019698 0.002147 0.336778 -0.071919 -0.047358 0.119277 8.867086 10.545526 0.867478 1.139527 11.794785 -0.819065 4.260948 0.000014 26 C 0.995601 5.379057 3.421505 -0.177996 41.435247 0.51131257E+03 0.12433072E+05 10.190243 7.413590 0.070016 1.986630 0.999690 30.318625 86.683661 0.624902 0.403090 -1.080258 -0.021106 -0.010734 0.020067 0.031038 -0.012331 -0.026317 0.010001 -0.004829 0.215176 -0.050376 -0.028715 0.079091 12.271314 13.951240 4.775595 0.899972 17.133153 -1.169966 5.729548 -0.000012 27 C 0.967243 4.084016 3.728651 -0.176369 42.079128 0.51190277E+03 0.12472163E+05 10.380157 7.480213 0.077818 1.996927 0.999559 30.195520 86.897866 0.613310 0.409894 -1.073922 0.005661 0.023844 0.021335 0.032493 -0.019923 -0.012540 0.040779 -0.016722 0.241228 -0.063198 -0.032749 0.095948 12.538945 13.976373 4.897687 0.444200 18.039788 -1.483496 5.600674 -0.000004 28 C -2.059608 7.708703 4.904042 0.725450 21.909933 0.22308281E+03 0.45191431E+04 7.429313 5.455752 -0.357629 1.968234 0.998732 21.158352 59.866423 0.604285 0.500351 -0.998404 -0.048872 -0.029308 0.010227 0.057897 -0.017207 0.015483 -0.044065 -0.017603 0.286054 -0.067871 -0.043000 0.110871 8.744461 9.952523 1.209486 -0.314503 12.013889 0.489224 4.266971 0.000030 29 O 4.674300 8.510522 2.493203 -0.617548 36.405969 0.61753619E+03 0.15359021E+05 8.693006 7.699204 0.259170 2.112257 0.996908 28.920658 77.168287 0.684139 0.359965 -1.138932 0.020420 0.017237 -0.048706 0.055555 0.024384 0.076259 -0.034593 -0.020525 -0.001243 -0.097609 0.025006 0.072604 9.375506 7.950444 -1.615396 1.851084 7.602014 -2.223607 12.574061 -0.000017 30 O 6.517790 0.827684 2.115705 -0.574046 31.147201 0.49369571E+03 0.11626245E+05 7.795826 6.827188 0.293402 2.132045 0.997441 27.912564 72.788640 0.734633 0.354043 -1.142139 -0.004574 -0.009439 -0.036720 0.038188 0.037517 -0.058991 0.051042 0.017560 -0.218483 -0.122638 0.044956 0.077682 8.469623 9.498088 -2.015575 -2.999988 7.071814 1.524617 8.838966 -0.000008 31 O 5.092688 1.203175 4.626066 -0.624017 41.606343 0.54784414E+03 0.13190985E+05 9.390934 7.157922 0.397042 2.180472 0.996680 27.590299 71.848910 0.725333 0.350710 -1.149226 -0.083797 0.031923 -0.034794 0.096185 -0.034864 0.022687 0.015441 0.047937 0.210144 -0.081260 0.004983 0.076277 11.044365 17.071943 -4.170497 -3.326377 9.718158 1.769647 6.342994 -0.000002 32 O 3.896246 2.992329 5.084212 -0.575872 36.721436 0.50612012E+03 0.11940521E+05 8.696120 6.889134 0.444198 2.206683 0.996449 26.966357 69.381765 0.738294 0.351647 -1.149120 -0.016212 -0.023736 0.061442 0.067833 -0.025431 0.033122 0.016735 -0.103689 0.167722 -0.094381 0.027826 0.066555 10.122307 7.467264 0.841246 0.441256 17.371151 1.147395 5.528506 -0.000006 33 O -1.349544 3.780770 3.340857 -0.650222 35.470063 0.53796191E+03 0.12925456E+05 8.471927 7.106140 0.401462 2.170141 0.996609 28.284931 74.163031 0.724210 0.352004 -1.145394 0.071859 -0.036355 -0.015150 0.081945 -0.052532 0.020502 0.019282 0.066190 0.093784 -0.083977 0.032453 0.051524 9.358430 13.419059 -3.162671 -0.037623 8.617356 0.316256 6.038875 -0.000010 34 O -0.115427 2.052265 3.967161 -0.586143 41.145590 0.57580828E+03 0.14069558E+05 9.480480 7.441894 0.192921 2.122694 0.995067 27.603355 72.947194 0.694997 0.360679 -1.138637 0.023237 0.032867 -0.045467 0.060724 -0.023395 -0.024492 0.011525 -0.095915 0.206514 -0.090661 0.014197 0.076464 11.090456 7.504961 0.879361 0.277956 19.695434 -0.563744 6.070972 -0.000007 35 O -1.691637 4.867997 11.072703 -0.617477 36.402902 0.61736787E+03 0.15353629E+05 8.692478 7.697947 0.260820 2.112878 0.996908 28.916201 77.150748 0.684230 0.359946 -1.138959 -0.020570 -0.017350 -0.048703 0.055643 0.024335 -0.076161 0.034549 -0.020201 -0.001192 -0.097427 0.024849 0.072578 9.375504 7.950485 -1.614818 -1.848737 7.599486 2.224880 12.576540 -0.000023 36 O 0.093765 3.631822 10.695205 -0.574156 31.151198 0.49373727E+03 0.11627450E+05 7.796372 6.827357 0.293962 2.132173 0.997449 27.914262 72.793402 0.734644 0.354030 -1.142151 0.004662 0.009525 -0.036802 0.038300 0.037462 0.059024 -0.050991 0.017713 -0.218471 -0.122608 0.044912 0.077696 8.469996 9.498529 -2.015089 2.999929 7.072325 -1.524131 8.839134 -0.000008 37 O 1.518867 3.256332 13.205566 -0.624106 41.601397 0.54784972E+03 0.13191078E+05 9.389811 7.157758 0.397529 2.180603 0.996685 27.590798 71.848760 0.725376 0.350690 -1.149248 0.083762 -0.031733 -0.034849 0.096112 -0.034936 -0.022792 -0.015479 0.047899 0.210356 -0.081369 0.004979 0.076391 11.042525 17.065118 -4.168025 3.325872 9.719590 -1.769302 6.342869 -0.000001 38 O 2.715308 1.467178 13.663712 -0.575864 36.738753 0.50582760E+03 0.11931732E+05 8.699689 6.887113 0.442801 2.206616 0.996381 26.956850 69.348699 0.738418 0.351644 -1.149138 0.016964 0.023998 0.061366 0.068040 -0.025923 -0.033639 -0.016543 -0.103026 0.166829 -0.094411 0.028099 0.066313 10.130475 7.462104 0.807349 -0.441289 17.400236 -1.130922 5.529085 -0.000004 39 O 7.961099 0.678737 11.920357 -0.649360 35.451964 0.53705356E+03 0.12897912E+05 8.469745 7.100136 0.397702 2.169434 0.996579 28.261237 74.079437 0.724532 0.352003 -1.145418 -0.071212 0.035802 -0.015323 0.081165 -0.051848 -0.020595 -0.019223 0.067207 0.091531 -0.083347 0.031714 0.051633 9.361192 13.436494 -3.147575 0.037025 8.610459 -0.315678 6.036623 -0.000015 40 O 6.726982 2.407242 12.546661 -0.586074 41.105035 0.57483083E+03 0.14039515E+05 9.474662 7.435071 0.191026 2.122531 0.994938 27.590136 72.892967 0.695397 0.360630 -1.138691 -0.024133 -0.032229 -0.045135 0.060484 -0.023134 0.024292 -0.011513 -0.095454 0.205714 -0.090174 0.014044 0.076130 11.082611 7.486970 0.869705 -0.275646 19.687097 0.565669 6.073765 -0.000005 41 O 0.122809 0.408491 14.665797 -0.617602 36.415242 0.61768386E+03 0.15363646E+05 8.694546 7.700169 0.258591 2.112004 0.996909 28.923677 77.179276 0.684089 0.359969 -1.138926 -0.020497 -0.017249 0.048875 0.055736 0.024410 0.076123 -0.034469 -0.020622 -0.001494 -0.097473 0.025083 0.072390 9.377326 7.955453 -1.615515 1.851732 7.601826 -2.220367 12.574699 -0.000020 42 O -1.720681 8.091329 15.043295 -0.574178 31.152922 0.49368351E+03 0.11625797E+05 7.796658 6.826817 0.294130 2.132233 0.997447 27.913659 72.789174 0.734705 0.354013 -1.142172 0.004483 0.009356 0.036896 0.038327 0.037485 -0.058897 0.051024 0.017560 -0.218333 -0.122528 0.044922 0.077606 8.472271 9.504318 -2.014982 -3.004757 7.070189 1.524075 8.842308 -0.000009 43 O -0.295579 7.715838 12.532934 -0.623786 41.556471 0.54714384E+03 0.13169247E+05 9.382640 7.152399 0.400956 2.182261 0.996600 27.570523 71.772315 0.725794 0.350617 -1.149360 0.083658 -0.032261 0.034686 0.096138 -0.034143 0.022633 0.015407 0.046813 0.208445 -0.080096 0.004376 0.075720 11.038777 17.056304 -4.129078 -3.318104 9.729248 1.765631 6.330779 -0.000001 44 O 0.900863 5.926684 12.074788 -0.575284 36.698792 0.50582082E+03 0.11931682E+05 8.692344 6.887373 0.443555 2.206679 0.996445 26.957005 69.352266 0.738345 0.351675 -1.149098 0.016438 0.023700 -0.061447 0.067880 -0.025443 0.033222 0.016763 -0.104042 0.167638 -0.094570 0.027985 0.066585 10.113847 7.459693 0.843746 0.441717 17.356316 1.145636 5.525532 -0.000004 45 O 6.146653 5.138243 13.818143 -0.650302 35.472542 0.53798506E+03 0.12926121E+05 8.472267 7.106146 0.402211 2.170348 0.996616 28.285934 74.165405 0.724234 0.351989 -1.145409 -0.071937 0.036202 0.015154 0.081946 -0.052576 0.020523 0.019297 0.066154 0.093836 -0.084022 0.032476 0.051546 9.358526 13.424035 -3.160434 -0.037845 8.612125 0.315456 6.039416 -0.000012 46 O 4.912536 6.866748 13.191839 -0.586133 41.131582 0.57577240E+03 0.14068431E+05 9.478122 7.441678 0.193184 2.122832 0.995059 27.601919 72.942215 0.695007 0.360680 -1.138638 -0.023476 -0.032910 0.045417 0.060802 -0.023440 -0.024445 0.011480 -0.095823 0.206196 -0.090578 0.014239 0.076339 11.084287 7.507877 0.884679 0.278334 19.674806 -0.563563 6.070177 -0.000004 47 O 6.488746 4.051016 6.086297 -0.617519 36.406436 0.61748743E+03 0.15357470E+05 8.693126 7.698857 0.259023 2.112238 0.996906 28.919322 77.163288 0.684162 0.359961 -1.138937 0.020460 0.017207 0.048694 0.055550 0.024375 -0.076230 0.034594 -0.020503 -0.001038 -0.097567 0.024962 0.072605 9.376080 7.950152 -1.615150 -1.851126 7.601906 2.223889 12.576184 -0.000021 48 O 4.703344 5.287191 6.463795 -0.574055 31.147466 0.49368702E+03 0.11626031E+05 7.796011 6.827206 0.292904 2.131911 0.997430 27.912502 72.789315 0.734617 0.354051 -1.142129 -0.004645 -0.009401 0.036780 0.038246 0.037527 0.058972 -0.051044 0.017561 -0.218389 -0.122612 0.044943 0.077669 8.469673 9.498780 -2.015365 3.000102 7.071892 -1.524809 8.838348 -0.000006 49 O 3.278242 5.662681 3.953434 -0.624003 41.605918 0.54784039E+03 0.13190879E+05 9.390890 7.157914 0.397000 2.180461 0.996680 27.590181 71.848687 0.725331 0.350712 -1.149224 -0.083795 0.031923 0.034812 0.096190 -0.034866 -0.022696 -0.015441 0.047943 0.210120 -0.081261 0.004987 0.076274 11.044257 17.071806 -4.170427 3.326362 9.718011 -1.769676 6.342954 -0.000001 50 O 2.081801 7.451835 3.495288 -0.575887 36.721527 0.50613025E+03 0.11940825E+05 8.696130 6.889210 0.444162 2.206667 0.996449 26.966625 69.382738 0.738289 0.351648 -1.149119 -0.016206 -0.023739 -0.061423 0.067815 -0.025422 -0.033131 -0.016743 -0.103694 0.167715 -0.094384 0.027823 0.066561 10.122250 7.467263 0.841342 -0.441223 17.371011 -1.147168 5.528475 -0.000005 51 O -3.163990 8.240276 5.238643 -0.650216 35.469666 0.53795484E+03 0.12925250E+05 8.471881 7.106104 0.401507 2.170158 0.996609 28.284830 74.162791 0.724210 0.352005 -1.145393 0.071857 -0.036363 0.015163 0.081949 -0.052531 -0.020510 -0.019283 0.066194 0.093791 -0.083980 0.032450 0.051530 9.358387 13.419323 -3.162587 0.037562 8.617133 -0.316337 6.038706 -0.000014 52 O -1.929873 6.511771 4.612339 -0.586147 41.146006 0.57581846E+03 0.14069873E+05 9.480536 7.441959 0.192923 2.122691 0.995067 27.603551 72.947954 0.694994 0.360678 -1.138636 0.023236 0.032866 0.045478 0.060731 -0.023398 0.024501 -0.011515 -0.095906 0.206488 -0.090658 0.014202 0.076455 11.090361 7.505057 0.879359 -0.277977 19.694975 0.563756 6.071051 -0.000006 53 H 7.148361 0.861309 16.702399 0.135696 1.786314 0.15729834E+02 0.17908583E+03 2.245297 2.166987 -1.493880 2.134518 0.994720 4.010015 11.293019 0.480562 1.119489 -0.748492 -0.033166 0.022253 -0.033327 0.052018 -0.014843 0.011623 -0.008060 0.014199 -0.000783 -0.016362 -0.008252 0.024614 2.258026 2.204731 -0.343554 0.360404 1.983918 -0.330859 2.585427 0.000019 54 H 1.864265 1.391009 5.585426 0.128790 1.941615 0.17107493E+02 0.19950972E+03 2.393169 2.272166 -1.589995 2.080380 0.994527 4.233326 12.186928 0.464091 1.131683 -0.744194 -0.040599 0.018661 0.021308 0.049503 -0.010424 -0.016097 0.013917 -0.002730 -0.013846 -0.019244 -0.007744 0.026988 2.447129 2.917536 -0.453371 -0.303334 2.390742 0.167628 2.033110 0.000015 55 H 0.107709 8.014625 4.522083 0.118769 1.736081 0.14518563E+02 0.16395747E+03 2.263841 2.117387 -1.674977 2.025783 0.994760 4.470116 13.034901 0.468371 1.157999 -0.733406 0.034114 -0.021387 -0.014748 0.042879 -0.009157 -0.001676 -0.002948 -0.006815 -0.019517 -0.009618 -0.003517 0.013135 2.341854 2.909927 -0.523748 -0.380487 2.341100 0.255830 1.774536 0.000014 56 H -0.536806 3.598197 8.122899 0.135511 1.787269 0.15740186E+02 0.17922795E+03 2.245715 2.167380 -1.494034 2.134235 0.994727 4.011624 11.297244 0.480639 1.119158 -0.748569 0.033119 -0.022217 -0.033326 0.051972 -0.014824 -0.011628 0.008056 0.014206 -0.000773 -0.016347 -0.008256 0.024603 2.258443 2.204940 -0.343573 -0.360662 1.984208 0.331248 2.586180 0.000021 57 H 4.747289 3.068497 14.164926 0.128976 1.940896 0.17107282E+02 0.19951320E+03 2.392986 2.272541 -1.590245 2.080569 0.994500 4.232359 12.185635 0.463919 1.132071 -0.744106 0.040622 -0.018784 0.021116 0.049486 -0.010408 0.016103 -0.013890 -0.002702 -0.013874 -0.019243 -0.007720 0.026963 2.446214 2.919287 -0.452071 0.305085 2.386958 -0.171383 2.032398 0.000015 58 H 2.874954 5.363894 13.101583 0.118711 1.736562 0.14527383E+02 0.16408285E+03 2.264222 2.118019 -1.675338 2.025547 0.994758 4.471522 13.040252 0.468303 1.157987 -0.733404 -0.034102 0.021379 -0.014761 0.042871 -0.009157 0.001692 0.003005 -0.006787 -0.019743 -0.009685 -0.003488 0.013173 2.341882 2.910373 -0.523112 0.380875 2.340235 -0.255831 1.775039 0.000013 59 H -2.351252 8.057704 0.456601 0.135658 1.786423 0.15730833E+02 0.17909750E+03 2.245201 2.166900 -1.494044 2.134365 0.994724 4.010361 11.293478 0.480630 1.119328 -0.748530 0.033157 -0.022247 0.033312 0.052000 -0.014850 0.011625 -0.008052 0.014218 -0.000805 -0.016368 -0.008253 0.024621 2.257936 2.204526 -0.343429 0.360340 1.983659 -0.330977 2.585622 0.000017 60 H 2.932844 7.528004 11.573574 0.127063 1.948942 0.17192637E+02 0.20071441E+03 2.396826 2.275945 -1.584818 2.081184 0.994622 4.244650 12.218567 0.464363 1.129828 -0.744637 0.040576 -0.017979 -0.021068 0.049127 -0.010368 -0.015994 0.013675 -0.002419 -0.013631 -0.019002 -0.007717 0.026719 2.450417 2.925066 -0.454564 -0.304778 2.390420 0.167255 2.035765 0.000015 61 H 4.650541 0.833393 12.627994 0.118164 1.738513 0.14530693E+02 0.16403145E+03 2.258493 2.112066 -1.645199 2.035141 0.995150 4.479263 13.033806 0.471308 1.151225 -0.734918 -0.036958 0.013553 0.013935 0.041759 -0.007878 -0.002179 -0.003203 -0.004393 -0.021496 -0.009819 -0.002027 0.011845 2.337237 2.958105 -0.480652 -0.381993 2.288333 0.236254 1.765274 0.000013 62 H 5.337204 5.319567 9.040391 0.135817 1.786606 0.15728195E+02 0.17906569E+03 2.245437 2.166727 -1.492046 2.134863 0.994719 4.011504 11.297821 0.480631 1.119337 -0.748504 -0.032733 0.021940 0.033691 0.051845 -0.014929 -0.011573 0.008058 0.014240 -0.000499 -0.016496 -0.008134 0.024630 2.258622 2.202012 -0.341846 -0.360286 1.982601 0.331983 2.591253 0.000018 63 H 0.049820 5.850516 2.994074 0.128781 1.941658 0.17107943E+02 0.19951550E+03 2.393161 2.272161 -1.590006 2.080363 0.994528 4.233370 12.186915 0.464104 1.131649 -0.744202 -0.040599 0.018659 -0.021306 0.049502 -0.010424 0.016099 -0.013917 -0.002730 -0.013837 -0.019243 -0.007745 0.026988 2.447118 2.917502 -0.453359 0.303326 2.390724 -0.167660 2.033127 0.000015 64 H 1.922155 3.555119 4.057417 0.118770 1.736088 0.14518600E+02 0.16395802E+03 2.263849 2.117392 -1.674973 2.025785 0.994760 4.470110 13.034896 0.468370 1.158001 -0.733406 0.034112 -0.021385 0.014753 0.042879 -0.009156 0.001677 0.002948 -0.006814 -0.019512 -0.009618 -0.003516 0.013134 2.341864 2.909937 -0.523755 0.380482 2.341126 -0.255850 1.774530 0.000014 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000225 The total net atomic charge of the unit cell is 0.000001 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= 59929 The rms potential error without charges in kcal/mol is= 8.92201 The rms potential error with partial charges in kcal/mol is= 0.65660 The RRMSE value at monopole order= 0.07359 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.62322 The RRMSE value at monopole order with cloud penetration is= 0.06985 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.65479 The RRMSE value at dipole order= 0.07339 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.61780 The RRMSE value at dipole order with cloud penetration= 0.06924 ****************************************************** 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.