88 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 7.149100 0.000000 0.000000 }, { 0.000000 10.706300 0.000000 }, { 0.000000 -2.115131 16.988536 }] Dy 0.144126 0.308430 12.684830 2.084064 Dy 3.718676 1.872024 12.797974 2.084063 Dy 7.004974 8.282739 4.303706 2.084064 Dy 3.430424 6.719145 4.190562 2.084063 H 1.281119 9.548882 8.866317 0.136489 H 3.300025 6.222448 9.571341 0.405209 H 1.143141 2.443247 9.372575 0.132108 H 4.855669 3.337872 16.616487 0.136489 H 6.874575 6.664306 15.911463 0.405209 H 4.717691 -0.262793 16.110229 0.132108 H 5.867981 -0.957713 8.122219 0.136489 H 3.849075 2.368721 7.417195 0.405209 H 6.005959 6.147922 7.615961 0.132108 H 2.293431 5.253297 0.372049 0.136490 H 0.274525 1.926863 1.077073 0.405209 H 2.431409 8.853962 0.878307 0.132108 C 2.332036 -0.462875 11.027089 0.635334 C 3.039082 -0.756165 9.745304 -0.008914 C 2.212646 9.560101 8.698810 -0.114614 C 5.378268 -0.294816 10.631766 0.632120 C 4.418144 -0.668293 9.546878 -0.036735 C 6.093893 2.842408 10.784323 0.677532 C 6.631505 3.646498 9.631650 -0.028938 C 6.001669 4.786921 9.122674 -0.032928 C 4.855669 5.430143 9.838231 0.601741 C 0.637700 3.177082 8.999167 -0.127568 C 5.906586 2.643328 14.455715 0.635334 C 6.613632 2.936618 15.737500 -0.008914 C 5.787196 3.326652 16.783994 -0.114614 C 1.803718 2.475269 14.851038 0.632120 C 0.843594 2.848746 15.935926 -0.036735 C 2.519343 -0.661954 14.698481 0.677532 C 3.056955 -1.466044 15.851154 -0.028938 C 2.427119 8.099833 16.360130 -0.032928 C 1.281119 7.456611 15.644573 0.601741 C 4.212250 -0.996628 16.483637 -0.127568 C 4.817064 9.054044 5.961447 0.635333 C 4.110018 9.347334 7.243232 -0.008915 C 4.936454 -0.968932 8.289726 -0.114610 C 1.770832 8.885985 6.356770 0.632120 C 2.730956 9.259462 7.441658 -0.036732 C 1.055207 5.748761 6.204213 0.677532 C 0.517595 4.944671 7.356886 -0.028938 C 1.147431 3.804248 7.865862 -0.032927 C 2.293431 3.161026 7.150305 0.601741 C 6.511400 5.414087 7.989369 -0.127566 C 1.242514 5.947841 2.532821 0.635334 C 0.535468 5.654551 1.251036 -0.008915 C 1.361904 5.264517 0.204542 -0.114610 C 5.345382 6.115900 2.137498 0.632120 C 6.305506 5.742423 1.052610 -0.036732 C 4.629757 9.253123 2.290055 0.677532 C 4.092145 10.057213 1.137382 -0.028938 C 4.721981 0.491336 0.628406 -0.032927 C 5.867981 1.134558 1.343963 0.601741 C 2.936850 9.587797 0.504899 -0.127566 O 6.937487 2.259708 11.495123 -0.663384 O 2.199778 0.759541 11.397949 -0.764609 O 4.932879 0.087583 11.767959 -0.741369 O 1.755104 -1.379999 11.638676 -0.553901 O 6.596475 -0.390708 10.432830 -0.578516 O 4.849949 2.777146 10.940447 -0.678403 O 4.862818 5.611135 11.044247 -0.495668 O 3.896260 5.817228 9.050982 -0.479052 O 3.362937 -0.079254 13.987681 -0.663385 O 5.774328 1.420912 14.084855 -0.764609 O 1.358329 2.092870 13.714845 -0.741369 O 5.329654 3.560453 13.844128 -0.553902 O 3.021925 2.571161 15.049974 -0.578516 O 1.275399 -0.596693 14.542357 -0.678403 O 1.288268 7.275618 14.438557 -0.495669 O 0.321710 7.069526 16.431822 -0.479052 O 0.211613 6.331461 5.493413 -0.663385 O 4.949322 7.831628 5.590587 -0.764609 O 2.216221 8.503586 5.220577 -0.741369 O 5.393996 9.971168 5.349860 -0.553901 O 0.552625 8.981877 6.555706 -0.578516 O 2.299151 5.814023 6.048089 -0.678403 O 2.286282 2.980034 5.944289 -0.495668 O 3.252841 2.773941 7.937554 -0.479053 O 3.786163 8.670423 3.000855 -0.663385 O 1.374772 7.170257 2.903681 -0.764609 O 5.790771 6.498299 3.273691 -0.741369 O 1.819446 5.030716 3.144408 -0.553902 O 4.127175 6.020008 1.938562 -0.578516 O 5.873701 9.187862 2.446179 -0.678403 O 5.860832 1.315551 2.549979 -0.495670 O 6.827391 1.521643 0.556714 -0.479053 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 Dy 0.144126 0.308430 12.684830 2.084064 103.736579 0.23028781E+04 0.72851864E+05 14.465485 12.809132 2.430191 2.523979 0.999851 70.840320 159.662692 0.724664 0.267177 -1.340591 -0.012644 0.005694 0.044018 0.046151 0.164408 -0.111070 -0.065996 -0.187141 -0.126071 -0.199429 -0.055118 0.254547 16.363616 18.550987 -2.807645 3.611930 12.457866 0.734513 18.081996 0.000008 2 Dy 3.718676 1.872024 12.797974 2.084063 103.736650 0.23028801E+04 0.72851941E+05 14.465494 12.809139 2.430191 2.523979 0.999851 70.840325 159.662728 0.724664 0.267177 -1.340591 -0.012644 -0.005693 -0.044018 0.046151 -0.164409 0.111070 -0.065996 -0.187141 -0.126071 -0.199429 -0.055118 0.254547 16.363626 18.550998 2.807649 -3.611935 12.457873 0.734508 18.082007 0.000008 3 Dy 7.004974 8.282739 4.303706 2.084064 103.736573 0.23028780E+04 0.72851857E+05 14.465485 12.809131 2.430191 2.523979 0.999851 70.840317 159.662681 0.724664 0.267177 -1.340591 0.012645 -0.005694 -0.044018 0.046151 0.164409 -0.111070 -0.065996 -0.187141 -0.126071 -0.199429 -0.055119 0.254547 16.363615 18.550987 -2.807646 3.611930 12.457865 0.734513 18.081994 0.000009 4 Dy 3.430424 6.719145 4.190562 2.084063 103.736664 0.23028804E+04 0.72851956E+05 14.465495 12.809140 2.430191 2.523979 0.999851 70.840328 159.662738 0.724664 0.267177 -1.340591 0.012645 0.005693 0.044018 0.046151 -0.164409 0.111070 -0.065996 -0.187141 -0.126071 -0.199429 -0.055119 0.254547 16.363627 18.551000 2.807650 -3.611936 12.457875 0.734508 18.082008 0.000007 5 H 1.281119 9.548882 8.866317 0.136489 0.982430 0.70215887E+01 0.67423135E+02 1.693210 1.594275 -1.226344 2.309375 0.995713 3.565818 10.216303 0.469905 1.357445 -0.691278 -0.040124 0.001245 0.010019 0.041375 0.002239 -0.003020 0.001546 0.009921 -0.006853 -0.005838 -0.001496 0.007333 1.740307 2.321243 -0.025017 -0.139553 1.361658 0.102276 1.538018 -0.000005 6 H 3.300025 6.222448 9.571341 0.405209 0.561719 0.36848185E+01 0.30504545E+02 1.253791 1.227871 -1.266501 2.456474 0.999855 2.316442 6.426425 0.482211 1.534337 -0.661871 -0.026919 0.014220 0.012939 0.033079 -0.010361 -0.004793 0.002749 0.016737 -0.018681 -0.010265 -0.007437 0.017702 1.256141 1.427263 -0.238199 -0.100687 1.240033 0.081879 1.101128 -0.000008 7 H 1.143141 2.443247 9.372575 0.132108 1.003122 0.73615690E+01 0.71901413E+02 1.748557 1.656540 -1.327566 2.259278 0.993350 3.751245 11.025242 0.448616 1.397863 -0.682665 0.025007 -0.029768 0.020150 0.043790 -0.007303 0.001734 -0.004504 -0.008788 -0.010385 -0.007016 -0.004738 0.011755 1.789906 1.721312 -0.372151 0.085805 2.019920 -0.370145 1.628485 -0.000003 8 H 4.855669 3.337872 16.616487 0.136489 0.982431 0.70215968E+01 0.67423228E+02 1.693210 1.594275 -1.226344 2.309374 0.995713 3.565820 10.216308 0.469906 1.357444 -0.691279 -0.040124 -0.001245 -0.010019 0.041375 -0.002239 0.003020 0.001546 0.009922 -0.006853 -0.005838 -0.001496 0.007333 1.740307 2.321244 0.025016 0.139553 1.361659 0.102276 1.538019 -0.000005 9 H 6.874575 6.664306 15.911463 0.405209 0.561719 0.36848183E+01 0.30504538E+02 1.253790 1.227870 -1.266500 2.456474 0.999855 2.316442 6.426421 0.482211 1.534335 -0.661872 -0.026919 -0.014220 -0.012939 0.033079 0.010362 0.004793 0.002749 0.016737 -0.018681 -0.010265 -0.007437 0.017702 1.256140 1.427262 0.238199 0.100687 1.240032 0.081879 1.101128 -0.000008 10 H 4.717691 -0.262793 16.110229 0.132108 1.003123 0.73615721E+01 0.71901451E+02 1.748557 1.656540 -1.327566 2.259278 0.993350 3.751246 11.025245 0.448616 1.397863 -0.682665 0.025007 0.029768 -0.020150 0.043789 0.007303 -0.001734 -0.004504 -0.008788 -0.010385 -0.007016 -0.004738 0.011755 1.789906 1.721313 0.372151 -0.085805 2.019920 -0.370145 1.628485 -0.000004 11 H 5.867981 -0.957713 8.122219 0.136489 0.982431 0.70215940E+01 0.67423193E+02 1.693210 1.594275 -1.226344 2.309374 0.995713 3.565818 10.216301 0.469906 1.357444 -0.691279 0.040124 -0.001245 -0.010019 0.041375 0.002239 -0.003020 0.001546 0.009922 -0.006853 -0.005838 -0.001496 0.007333 1.740307 2.321244 -0.025017 -0.139554 1.361658 0.102276 1.538018 -0.000005 12 H 3.849075 2.368721 7.417195 0.405209 0.561719 0.36848144E+01 0.30504501E+02 1.253790 1.227870 -1.266500 2.456475 0.999855 2.316442 6.426423 0.482211 1.534336 -0.661872 0.026919 -0.014220 -0.012939 0.033079 -0.010362 -0.004793 0.002749 0.016737 -0.018681 -0.010265 -0.007437 0.017702 1.256140 1.427261 -0.238199 -0.100687 1.240032 0.081879 1.101128 -0.000008 13 H 6.005959 6.147922 7.615961 0.132108 1.003124 0.73615827E+01 0.71901577E+02 1.748558 1.656541 -1.327567 2.259278 0.993350 3.751248 11.025251 0.448616 1.397863 -0.682665 -0.025007 0.029768 -0.020150 0.043789 -0.007303 0.001734 -0.004504 -0.008788 -0.010385 -0.007016 -0.004738 0.011755 1.789907 1.721314 -0.372152 0.085805 2.019922 -0.370145 1.628486 -0.000004 14 H 2.293431 5.253297 0.372049 0.136490 0.982432 0.70216024E+01 0.67423291E+02 1.693210 1.594275 -1.226344 2.309374 0.995713 3.565820 10.216307 0.469906 1.357443 -0.691279 0.040124 0.001245 0.010019 0.041375 -0.002239 0.003020 0.001546 0.009922 -0.006853 -0.005838 -0.001496 0.007333 1.740307 2.321245 0.025016 0.139554 1.361659 0.102276 1.538019 -0.000005 15 H 0.274525 1.926863 1.077073 0.405209 0.561719 0.36848149E+01 0.30504504E+02 1.253789 1.227870 -1.266500 2.456474 0.999855 2.316442 6.426421 0.482212 1.534335 -0.661872 0.026919 0.014220 0.012939 0.033079 0.010361 0.004793 0.002749 0.016737 -0.018681 -0.010265 -0.007437 0.017702 1.256140 1.427261 0.238199 0.100687 1.240031 0.081879 1.101128 -0.000008 16 H 2.431409 8.853962 0.878307 0.132108 1.003123 0.73615722E+01 0.71901458E+02 1.748558 1.656541 -1.327568 2.259278 0.993350 3.751246 11.025248 0.448615 1.397864 -0.682665 -0.025007 -0.029768 0.020150 0.043789 0.007303 -0.001734 -0.004504 -0.008788 -0.010385 -0.007016 -0.004738 0.011755 1.789907 1.721313 0.372152 -0.085805 2.019921 -0.370145 1.628485 -0.000003 17 C 2.332036 -0.462875 11.027089 0.635334 21.749034 0.25319349E+03 0.53043987E+04 7.409255 5.783876 -0.393409 1.928429 0.999008 22.884474 66.268336 0.590073 0.495469 -0.998904 -0.013917 0.030583 0.032511 0.046754 -0.022294 0.112828 -0.031144 0.075021 -0.059742 -0.105843 -0.033679 0.139522 8.467612 6.924325 -0.226586 -3.312806 7.948790 1.653309 10.529721 0.000002 18 C 3.039082 -0.756165 9.745304 -0.008914 38.590819 0.44532672E+03 0.10491025E+05 9.996380 7.102767 -0.067734 1.995314 0.998774 27.142474 77.104725 0.612011 0.424823 -1.063107 0.011752 -0.002797 -0.026385 0.029018 -0.007419 0.009155 -0.014520 -0.061722 -0.066498 -0.030800 -0.015569 0.046369 12.132335 13.826513 0.144631 -1.465305 6.615806 3.976128 15.954688 -0.000003 19 C 2.212646 9.560101 8.698810 -0.114614 36.282820 0.45153666E+03 0.10757583E+05 9.680321 7.206753 -0.038018 1.967786 0.999232 29.532561 86.538880 0.596028 0.431338 -1.050861 0.015225 0.000712 -0.009270 0.017839 -0.002891 -0.002704 -0.015334 -0.037620 -0.086205 -0.032709 -0.004176 0.036885 11.388041 11.033981 0.445901 0.494316 6.836385 4.495194 16.293756 -0.000008 20 C 5.378268 -0.294816 10.631766 0.632120 22.845314 0.24041655E+03 0.49416064E+04 7.454652 5.521993 -0.096674 2.028394 0.999277 22.102282 62.141347 0.626533 0.475618 -1.015362 0.020481 0.007045 0.045631 0.050510 -0.002140 -0.050546 -0.069482 -0.156382 -0.102192 -0.110648 -0.016710 0.127359 8.783607 10.780500 0.723722 1.507849 5.352598 2.721939 10.217724 0.000001 21 C 4.418144 -0.668293 9.546878 -0.036735 38.923882 0.44692088E+03 0.10506727E+05 9.956038 7.041952 0.199941 2.076070 0.999385 27.179478 76.384746 0.626156 0.416089 -1.071822 -0.019597 -0.013298 -0.030413 0.038546 -0.009472 -0.012572 -0.004270 -0.020626 -0.006800 -0.021856 0.006689 0.015167 12.179107 14.239922 1.443532 2.033551 6.748175 4.199868 15.549224 -0.000003 22 C 6.093893 2.842408 10.784323 0.677532 21.761679 0.23389577E+03 0.48106007E+04 7.424432 5.587604 -0.400946 1.939868 0.998439 22.184123 63.939131 0.594934 0.500565 -0.994974 -0.018337 -0.019510 0.054125 0.060385 -0.002228 0.023075 0.103412 -0.073461 -0.022007 -0.095706 -0.027983 0.123689 8.652915 9.060255 0.184181 -0.594010 7.489806 -4.170134 9.408685 -0.000000 23 C 6.631505 3.646498 9.631650 -0.028938 38.449760 0.44630589E+03 0.10486092E+05 9.874380 7.024133 0.040488 2.020347 0.999111 27.262271 76.533697 0.628841 0.414557 -1.073073 0.026224 0.024915 -0.027266 0.045298 0.010239 0.028093 0.021130 0.030542 0.019103 -0.031528 -0.013539 0.045067 11.934778 10.529956 -1.248051 -3.491014 12.558530 -5.819147 12.715847 -0.000000 24 C 6.001669 4.786921 9.122674 -0.032928 37.189006 0.45191781E+03 0.10654422E+05 9.616190 7.075713 -0.112708 1.968144 0.998894 27.494219 77.394494 0.625350 0.415444 -1.072172 0.039426 -0.012170 -0.014410 0.043705 0.010284 0.026072 0.007864 0.022662 0.030176 -0.020909 -0.016448 0.037356 11.134766 10.965395 -2.861197 -3.376023 11.492891 -3.354139 10.946010 -0.000003 25 C 4.855669 5.430143 9.838231 0.601741 21.500701 0.26088516E+03 0.54460614E+04 7.134719 5.774061 -0.213090 1.993368 0.999303 22.027834 61.416307 0.612249 0.479231 -1.018454 -0.057731 0.017606 -0.019320 0.063373 0.054971 0.015277 -0.045062 -0.071603 -0.118218 -0.080707 -0.013002 0.093710 7.662528 8.854636 -2.756723 0.047370 5.735596 0.202354 8.397350 0.000002 26 C 0.637700 3.177082 8.999167 -0.127568 35.634606 0.46493816E+03 0.11135004E+05 9.450188 7.240187 0.067229 1.992384 0.999597 29.842119 87.082327 0.604888 0.422801 -1.058322 -0.015256 0.019049 0.000206 0.024406 0.007371 0.036329 0.012144 -0.021783 0.009691 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0.082292 0.044095 0.103740 -0.008672 0.046318 -0.039465 -0.112201 0.130049 -0.093625 0.004854 0.088771 12.347804 11.134997 0.478347 2.780265 8.479793 4.218919 17.428622 -0.000000 68 O 5.329654 3.560453 13.844128 -0.553902 29.800247 0.50314392E+03 0.11909850E+05 7.583261 6.956880 0.508285 2.213926 0.996594 27.563949 72.159972 0.717338 0.360718 -1.136358 0.050045 0.058988 0.000560 0.077359 -0.040697 -0.077720 -0.086401 0.063480 0.001923 -0.142493 0.040565 0.101928 7.801029 6.894939 -1.163550 1.774014 8.047885 -1.753124 8.460263 -0.000009 69 O 3.021925 2.571161 15.049974 -0.578516 36.451023 0.54009264E+03 0.12973668E+05 8.719416 7.201299 0.525329 2.228585 0.996443 27.371039 71.473618 0.708153 0.360068 -1.140314 -0.009143 0.013038 0.068572 0.070397 0.002991 0.037888 -0.053079 -0.016916 -0.246467 -0.110354 0.038990 0.071364 9.769909 16.227130 0.332182 -0.088688 5.963805 1.126166 7.118794 -0.000007 70 O 1.275399 -0.596693 14.542357 -0.678403 40.258462 0.68781255E+03 0.17613272E+05 9.384802 8.212671 0.120185 2.055764 0.995823 30.028051 81.893709 0.650438 0.367731 -1.130351 0.037018 -0.034739 0.060210 0.078755 -0.006859 0.001002 0.072993 0.017854 -0.164771 -0.100053 0.035527 0.064526 10.139080 13.945594 -1.853943 2.136357 8.072007 -2.097937 8.399640 -0.000004 71 O 1.288268 7.275618 14.438557 -0.495669 24.712312 0.39062775E+03 0.86505166E+04 6.498396 5.990434 0.787658 2.308540 0.999429 26.148578 65.492232 0.802865 0.344496 -1.153357 0.022990 0.024028 -0.028913 0.044067 -0.084774 -0.011622 -0.014449 -0.147976 0.157492 -0.140194 0.051909 0.088285 6.522754 4.410516 0.387706 0.072598 5.458255 0.557091 9.699492 -0.000002 72 O 0.321710 7.069526 16.431822 -0.479052 24.504004 0.37563771E+03 0.82747064E+04 6.566990 5.882351 0.513666 2.281831 0.995803 24.597365 62.353634 0.804931 0.345433 -1.147403 0.036963 0.025282 -0.007069 0.045336 0.055428 -0.005472 -0.005547 0.104085 -0.128156 -0.055363 -0.042399 0.097762 6.853126 9.029277 2.348499 -1.665134 5.761673 -0.612468 5.768426 -0.000005 73 O 0.211613 6.331461 5.493413 -0.663385 45.813768 0.70085123E+03 0.18073140E+05 10.349382 8.367286 -0.113630 1.984649 0.995449 30.074362 82.928078 0.634050 0.374606 -1.122544 -0.012839 -0.088245 0.021592 0.091751 -0.021818 0.056708 0.072820 -0.027453 0.037048 -0.101717 0.011644 0.090073 11.923888 11.186970 -3.508270 4.415631 10.552018 -5.230472 14.032677 -0.000003 74 O 4.949322 7.831628 5.590587 -0.764609 47.979446 0.85278136E+03 0.23053446E+05 10.586622 9.156619 -0.184408 1.935764 0.997076 32.187132 90.318846 0.614531 0.368692 -1.129129 0.011038 0.013412 0.102494 0.103955 -0.049717 0.044561 0.018849 -0.087942 -0.125713 -0.092067 0.004732 0.087335 11.709859 10.432569 -1.204042 -0.566159 13.626343 3.973640 11.070664 0.000000 75 O 2.216221 8.503586 5.220577 -0.741369 48.780326 0.77583669E+03 0.20499047E+05 10.728182 8.744873 -0.012976 1.985900 0.997726 31.677119 88.096570 0.627155 0.369631 -1.127549 0.045228 0.082292 0.044096 0.103740 0.008672 -0.046318 -0.039465 -0.112200 0.130049 -0.093625 0.004854 0.088771 12.347811 11.135004 -0.478348 -2.780267 8.479797 4.218921 17.428631 -0.000000 76 O 5.393996 9.971168 5.349860 -0.553901 29.800244 0.50314370E+03 0.11909844E+05 7.583259 6.956878 0.508287 2.213927 0.996594 27.563954 72.159984 0.717338 0.360718 -1.136358 -0.050045 0.058988 0.000561 0.077359 0.040697 0.077720 -0.086400 0.063479 0.001923 -0.142492 0.040565 0.101927 7.801028 6.894939 1.163551 -1.774015 8.047881 -1.753124 8.460262 -0.000009 77 O 0.552625 8.981877 6.555706 -0.578516 36.451037 0.54009289E+03 0.12973676E+05 8.719419 7.201302 0.525328 2.228584 0.996443 27.371043 71.473639 0.708152 0.360068 -1.140314 0.009142 0.013038 0.068572 0.070397 -0.002991 -0.037888 -0.053079 -0.016916 -0.246467 -0.110354 0.038990 0.071364 9.769912 16.227134 -0.332182 0.088688 5.963806 1.126167 7.118797 -0.000007 78 O 2.299151 5.814023 6.048089 -0.678403 40.258474 0.68781275E+03 0.17613278E+05 9.384804 8.212673 0.120185 2.055764 0.995823 30.028052 81.893720 0.650438 0.367731 -1.130351 -0.037018 -0.034739 0.060209 0.078754 0.006859 -0.001002 0.072993 0.017855 -0.164771 -0.100053 0.035527 0.064526 10.139084 13.945598 1.853949 -2.136360 8.072010 -2.097939 8.399644 -0.000004 79 O 2.286282 2.980034 5.944289 -0.495668 24.712329 0.39062810E+03 0.86505264E+04 6.498400 5.990437 0.787655 2.308539 0.999429 26.148587 65.492267 0.802865 0.344496 -1.153357 -0.022990 0.024028 -0.028913 0.044067 0.084774 0.011622 -0.014449 -0.147976 0.157492 -0.140194 0.051909 0.088286 6.522758 4.410518 -0.387707 -0.072598 5.458257 0.557088 9.699498 -0.000002 80 O 3.252841 2.773941 7.937554 -0.479053 24.504006 0.37563790E+03 0.82747118E+04 6.566991 5.882353 0.513664 2.281831 0.995803 24.597369 62.353652 0.804931 0.345433 -1.147403 -0.036963 0.025282 -0.007069 0.045337 -0.055428 0.005472 -0.005547 0.104085 -0.128157 -0.055363 -0.042399 0.097762 6.853126 9.029278 -2.348499 1.665134 5.761675 -0.612467 5.768426 -0.000005 81 O 3.786163 8.670423 3.000855 -0.663385 45.813820 0.70085213E+03 0.18073169E+05 10.349390 8.367291 -0.113631 1.984649 0.995449 30.074379 82.928147 0.634050 0.374606 -1.122544 -0.012839 0.088245 -0.021592 0.091751 0.021818 -0.056708 0.072820 -0.027453 0.037048 -0.101717 0.011644 0.090073 11.923899 11.186981 3.508274 -4.415636 10.552028 -5.230477 14.032689 -0.000002 82 O 1.374772 7.170257 2.903681 -0.764609 47.979465 0.85278175E+03 0.23053459E+05 10.586625 9.156621 -0.184409 1.935764 0.997076 32.187138 90.318871 0.614531 0.368692 -1.129129 0.011038 -0.013412 -0.102494 0.103955 0.049717 -0.044561 0.018849 -0.087941 -0.125713 -0.092068 0.004733 0.087335 11.709863 10.432574 1.204043 0.566159 13.626346 3.973641 11.070668 -0.000000 83 O 5.790771 6.498299 3.273691 -0.741369 48.780285 0.77583591E+03 0.20499021E+05 10.728175 8.744868 -0.012975 1.985901 0.997726 31.677106 88.096515 0.627155 0.369631 -1.127549 0.045228 -0.082292 -0.044095 0.103740 -0.008672 0.046318 -0.039465 -0.112201 0.130049 -0.093625 0.004854 0.088771 12.347803 11.134998 0.478348 2.780266 8.479793 4.218918 17.428618 -0.000000 84 O 1.819446 5.030716 3.144408 -0.553902 29.800254 0.50314408E+03 0.11909855E+05 7.583263 6.956882 0.508285 2.213926 0.996594 27.563950 72.159981 0.717338 0.360718 -1.136358 -0.050045 -0.058988 -0.000561 0.077359 -0.040697 -0.077720 -0.086401 0.063480 0.001923 -0.142493 0.040565 0.101928 7.801031 6.894940 -1.163551 1.774014 8.047887 -1.753125 8.460265 -0.000009 85 O 4.127175 6.020008 1.938562 -0.578516 36.451026 0.54009272E+03 0.12973671E+05 8.719417 7.201300 0.525329 2.228585 0.996443 27.371040 71.473625 0.708152 0.360068 -1.140314 0.009143 -0.013038 -0.068572 0.070397 0.002991 0.037888 -0.053079 -0.016916 -0.246467 -0.110354 0.038990 0.071364 9.769910 16.227128 0.332182 -0.088688 5.963806 1.126166 7.118796 -0.000007 86 O 5.873701 9.187862 2.446179 -0.678403 40.258473 0.68781278E+03 0.17613279E+05 9.384804 8.212673 0.120185 2.055764 0.995823 30.028053 81.893725 0.650438 0.367731 -1.130351 -0.037018 0.034738 -0.060209 0.078754 -0.006859 0.001002 0.072993 0.017855 -0.164771 -0.100053 0.035527 0.064526 10.139084 13.945598 -1.853944 2.136358 8.072009 -2.097938 8.399643 -0.000004 87 O 5.860832 1.315551 2.549979 -0.495670 24.712342 0.39062840E+03 0.86505348E+04 6.498403 5.990440 0.787656 2.308540 0.999429 26.148590 65.492283 0.802864 0.344497 -1.153357 -0.022990 -0.024028 0.028913 0.044067 -0.084774 -0.011622 -0.014449 -0.147976 0.157491 -0.140194 0.051908 0.088286 6.522761 4.410520 0.387707 0.072598 5.458261 0.557092 9.699501 -0.000003 88 O 6.827391 1.521643 0.556714 -0.479053 24.504000 0.37563778E+03 0.82747084E+04 6.566990 5.882352 0.513665 2.281831 0.995803 24.597366 62.353639 0.804931 0.345433 -1.147403 -0.036963 -0.025282 0.007069 0.045337 0.055428 -0.005472 -0.005547 0.104085 -0.128156 -0.055363 -0.042399 0.097762 6.853125 9.029276 2.348497 -1.665134 5.761673 -0.612467 5.768426 -0.000005 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -0.000230 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= 10996 The rms potential error without charges in kcal/mol is= 8.79569 The rms potential error with partial charges in kcal/mol is= 0.79545 The RRMSE value at monopole order= 0.09044 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.77604 The RRMSE value at monopole order with cloud penetration is= 0.08823 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.81227 The RRMSE value at dipole order= 0.09235 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.78586 The RRMSE value at dipole order with cloud penetration= 0.08935 ****************************************************** 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.