116 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 9.773600 0.000000 0.000000 }, { 0.000000 18.353900 0.000000 }, { 0.000000 -9.176950 15.894944 }] U 7.330200 7.753513 7.008876 2.224971 U 7.330200 11.370058 5.675767 2.224982 U 7.330200 8.407279 3.210302 2.224903 U 2.443400 1.423437 8.886068 2.224970 U 2.443400 -2.193108 10.219177 2.224987 U 2.443400 0.769671 12.684642 2.224899 H 0.405604 12.079619 8.193844 0.139779 H 0.405604 10.233217 1.336765 0.139779 H 0.405604 5.218014 6.364336 0.139779 H 5.292404 -2.902669 7.701100 0.139779 H 5.292404 -1.056267 14.558179 0.139780 H 5.292404 3.958936 9.530608 0.139779 H 9.367996 -2.902669 7.701100 0.139779 H 9.367996 -1.056267 14.558179 0.139780 H 9.367996 3.958936 9.530608 0.139779 H 4.481196 12.079619 8.193844 0.139779 H 4.481196 10.233217 1.336765 0.139779 H 4.481196 5.218014 6.364336 0.139779 H 2.443400 8.724526 7.364128 0.128562 H 2.443400 11.192208 4.657219 0.128559 H 2.443400 7.614115 3.873598 0.128555 H 7.330200 0.452424 8.530816 0.128561 H 7.330200 -2.015258 11.237725 0.128560 H 7.330200 1.562835 12.021346 0.128554 C 1.241247 10.299291 7.742427 -0.019243 C 1.214858 11.628113 8.117548 -0.085743 C 9.711049 9.622032 7.500824 0.610077 C 1.241247 10.732443 3.104283 -0.019244 C 1.214858 10.392896 1.765928 -0.085739 C 9.711049 10.861838 3.811608 0.610079 C 1.241247 6.499116 5.048234 -0.019248 C 1.214858 5.509841 6.011468 -0.085742 C 9.711049 7.046980 4.582512 0.610079 C 6.128047 -1.122341 8.152517 -0.019244 C 6.101658 -2.451163 7.777396 -0.085743 C 4.824249 -0.445082 8.394120 0.610079 C 6.128047 -1.555493 12.790661 -0.019245 C 6.101658 -1.215946 14.129016 -0.085739 C 4.824249 -1.684888 12.083336 0.610084 C 6.128047 2.677834 10.846710 -0.019250 C 6.101658 3.667109 9.883476 -0.085743 C 4.824249 2.129970 11.312432 0.610083 C 8.532353 -1.122341 8.152517 -0.019243 C 8.558742 -2.451163 7.777396 -0.085743 C 0.062551 -0.445082 8.394120 0.610077 C 8.532353 -1.555493 12.790661 -0.019244 C 8.558742 -1.215946 14.129016 -0.085738 C 0.062551 -1.684888 12.083336 0.610079 C 8.532353 2.677834 10.846710 -0.019249 C 8.558742 3.667109 9.883476 -0.085742 C 0.062551 2.129970 11.312432 0.610079 C 3.645553 10.299291 7.742427 -0.019243 C 3.671942 11.628113 8.117548 -0.085743 C 4.949351 9.622032 7.500824 0.610078 C 3.645553 10.732443 3.104283 -0.019245 C 3.671942 10.392896 1.765928 -0.085739 C 4.949351 10.861838 3.811608 0.610082 C 3.645553 6.499116 5.048234 -0.019249 C 3.671942 5.509841 6.011468 -0.085743 C 4.949351 7.046980 4.582512 0.610082 C 2.443400 12.295278 8.386172 -0.025068 C 2.443400 9.628456 7.581888 -0.097093 C 2.443400 -4.652714 8.872558 0.553784 C 2.443400 10.291949 1.053835 -0.025061 C 2.443400 10.928830 3.765512 -0.097071 C 2.443400 0.833267 15.488033 0.553778 C 2.443400 4.943623 6.454937 -0.025059 C 2.443400 6.973564 4.547543 -0.097085 C 2.443400 3.819447 7.429297 0.553778 C 7.330200 -3.118328 7.508772 -0.025068 C 7.330200 -0.451506 8.313056 -0.097094 C 7.330200 13.829664 7.022386 0.553783 C 7.330200 -1.114999 14.841109 -0.025059 C 7.330200 -1.751880 12.129432 -0.097070 C 7.330200 8.343683 0.406911 0.553776 C 7.330200 4.233327 9.440007 -0.025059 C 7.330200 2.203386 11.347401 -0.097085 C 7.330200 5.357503 8.465647 0.553778 O 9.688570 8.389568 7.340285 -0.580745 O 3.538043 -4.047035 9.076013 -0.586061 O 8.639862 10.327740 7.422939 -0.674220 O 9.688570 11.339039 4.959223 -0.580740 O 3.538043 0.706625 14.861773 -0.586057 O 8.639862 10.441534 3.239390 -0.674227 O 9.688570 7.802243 3.595436 -0.580744 O 3.538043 3.340410 7.852102 -0.586059 O 8.639862 6.761577 5.232616 -0.674200 O 4.801770 0.787382 8.554659 -0.580746 O 8.424843 13.223985 6.818931 -0.586061 O 3.753062 -1.150790 8.472005 -0.674223 O 4.801770 -2.162089 10.935721 -0.580739 O 8.424843 8.470325 1.033171 -0.586056 O 3.753062 -1.264584 12.655554 -0.674228 O 4.801770 1.374707 12.299508 -0.580744 O 8.424843 5.836540 8.042842 -0.586059 O 3.753062 2.415373 10.662328 -0.674196 O 0.085030 0.787382 8.554659 -0.580746 O 6.235557 13.223985 6.818931 -0.586061 O 1.133738 -1.150790 8.472005 -0.674221 O 0.085030 -2.162089 10.935721 -0.580739 O 6.235557 8.470325 1.033171 -0.586055 O 1.133738 -1.264584 12.655554 -0.674228 O 0.085030 1.374707 12.299508 -0.580743 O 6.235557 5.836540 8.042842 -0.586059 O 1.133738 2.415373 10.662328 -0.674199 O 4.971830 8.389568 7.340285 -0.580746 O 1.348757 -4.047035 9.076013 -0.586062 O 6.020538 10.327740 7.422939 -0.674221 O 4.971830 11.339039 4.959223 -0.580740 O 1.348757 0.706625 14.861773 -0.586058 O 6.020538 10.441534 3.239390 -0.674228 O 4.971830 7.802243 3.595436 -0.580744 O 1.348757 3.340410 7.852102 -0.586059 O 6.020538 6.761577 5.232616 -0.674197 O 7.330200 9.176950 5.298421 -1.178558 O 2.443400 0.000000 10.596523 -1.178558 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 U 7.330200 7.753513 7.008876 2.224971 220.093154 0.59814101E+04 0.23895080E+06 22.585139 19.617308 3.086292 2.493318 0.999719 116.643218 290.364707 0.635469 0.241272 -1.382508 -0.000000 -0.060353 -0.209143 0.217677 0.000001 0.000003 0.058539 -0.065965 0.081327 -0.046537 -0.035396 0.081933 27.927342 28.209414 -0.000000 -0.000000 32.686746 -10.156720 22.885866 2.394284 2 U 7.330200 11.370058 5.675767 2.224982 220.086837 0.59812712E+04 0.23894366E+06 22.584674 19.617062 3.086416 2.493364 0.999719 116.642021 290.359948 0.635475 0.241271 -1.382510 0.000001 -0.150868 0.156792 0.217589 -0.000007 0.000010 -0.032745 -0.021075 0.216197 -0.046570 -0.035467 0.082037 27.926598 28.209096 -0.000003 -0.000003 34.131036 9.321027 21.439663 2.394382 3 U 7.330200 8.407279 3.210302 2.224903 220.087423 0.59813459E+04 0.23894719E+06 22.584730 19.617207 3.086400 2.493372 0.999719 116.642215 290.359963 0.635472 0.241272 -1.382510 0.000003 0.211147 0.052125 0.217486 0.000023 0.000003 -0.026038 -0.122565 -0.088241 -0.046575 -0.035495 0.082070 27.926614 28.209381 -0.000002 0.000010 16.540053 0.834289 39.030408 2.394479 4 U 2.443400 1.423437 8.886068 2.224970 220.093391 0.59814169E+04 0.23895117E+06 22.585175 19.617337 3.086286 2.493316 0.999719 116.643108 290.364591 0.635468 0.241272 -1.382507 0.000000 0.060346 0.209145 0.217677 -0.000001 -0.000003 0.058533 -0.065990 0.081247 -0.046536 -0.035389 0.081925 27.927393 28.209458 0.000001 -0.000001 32.686820 -10.156753 22.885899 2.394280 5 U 2.443400 -2.193108 10.219177 2.224987 220.085801 0.59812341E+04 0.23894187E+06 22.584653 19.617044 3.086407 2.493363 0.999719 116.641388 290.358408 0.635473 0.241272 -1.382508 -0.000002 0.150862 -0.156776 0.217573 -0.000014 0.000019 -0.032743 -0.021079 0.216266 -0.046584 -0.035472 0.082056 27.926572 28.209064 -0.000006 -0.000006 34.131007 9.321011 21.439643 2.394385 6 U 2.443400 0.769671 12.684642 2.224899 220.085368 0.59812741E+04 0.23894379E+06 22.584731 19.617214 3.086377 2.493368 0.999719 116.640660 290.356489 0.635465 0.241275 -1.382505 -0.000003 -0.211106 -0.052134 0.217448 0.000025 0.000004 -0.026074 -0.122650 -0.088280 -0.046612 -0.035521 0.082133 27.926607 28.209355 -0.000002 0.000011 16.540052 0.834292 39.030414 2.394462 7 H 0.405604 12.079619 8.193844 0.139779 1.102704 0.79053991E+01 0.77618694E+02 1.780922 1.657535 -1.310763 2.279020 0.994572 3.496531 9.888799 0.478664 1.303266 -0.703523 -0.036637 0.021209 0.000951 0.042343 -0.004928 -0.007256 0.001214 0.009076 -0.013139 -0.008226 -0.003801 0.012027 1.862214 2.273285 -0.359698 0.010339 1.896925 0.172120 1.416432 -0.000188 8 H 0.405604 10.233217 1.336765 0.139779 1.102690 0.79052820E+01 0.77617276E+02 1.780908 1.657524 -1.310752 2.279026 0.994572 3.496525 9.888773 0.478665 1.303267 -0.703523 -0.036637 -0.009781 -0.018843 0.042343 -0.003819 0.007895 0.000272 0.011650 -0.005413 -0.008225 -0.003801 0.012027 1.862199 2.273265 0.188801 0.306335 1.387487 0.121999 1.925845 -0.000188 9 H 0.405604 5.218014 6.364336 0.139779 1.102684 0.79052088E+01 0.77616133E+02 1.780877 1.657497 -1.310778 2.279013 0.994572 3.496489 9.888542 0.478679 1.303237 -0.703529 -0.036636 -0.011428 0.017892 0.042343 0.008748 -0.000640 -0.001486 0.009548 -0.011723 -0.008226 -0.003802 0.012027 1.862165 2.273217 0.170890 -0.316666 1.685573 -0.294107 1.627703 -0.000188 10 H 5.292404 -2.902669 7.701100 0.139779 1.102703 0.79053886E+01 0.77618537E+02 1.780918 1.657532 -1.310763 2.279020 0.994572 3.496529 9.888778 0.478666 1.303262 -0.703524 -0.036637 -0.021209 -0.000951 0.042343 0.004928 0.007256 0.001214 0.009076 -0.013139 -0.008226 -0.003801 0.012027 1.862209 2.273279 0.359697 -0.010338 1.896920 0.172119 1.416429 -0.000188 11 H 5.292404 -1.056267 14.558179 0.139780 1.102691 0.79052928E+01 0.77617419E+02 1.780910 1.657525 -1.310754 2.279025 0.994572 3.496528 9.888788 0.478665 1.303267 -0.703523 -0.036637 0.009781 0.018843 0.042343 0.003819 -0.007896 0.000272 0.011650 -0.005412 -0.008225 -0.003801 0.012027 1.862201 2.273267 -0.188801 -0.306335 1.387488 0.121999 1.925847 -0.000188 12 H 5.292404 3.958936 9.530608 0.139779 1.102687 0.79052332E+01 0.77616437E+02 1.780880 1.657500 -1.310780 2.279011 0.994572 3.496495 9.888565 0.478678 1.303237 -0.703529 -0.036636 0.011428 -0.017892 0.042343 -0.008748 0.000640 -0.001486 0.009547 -0.011723 -0.008226 -0.003802 0.012027 1.862168 2.273222 -0.170890 0.316667 1.685576 -0.294108 1.627706 -0.000188 13 H 9.367996 -2.902669 7.701100 0.139779 1.102703 0.79053918E+01 0.77618579E+02 1.780919 1.657532 -1.310764 2.279019 0.994572 3.496529 9.888780 0.478665 1.303262 -0.703524 0.036637 -0.021209 -0.000951 0.042343 -0.004928 -0.007256 0.001214 0.009076 -0.013139 -0.008226 -0.003801 0.012027 1.862210 2.273281 -0.359697 0.010338 1.896921 0.172119 1.416429 -0.000188 14 H 9.367996 -1.056267 14.558179 0.139780 1.102691 0.79052902E+01 0.77617392E+02 1.780910 1.657525 -1.310753 2.279025 0.994572 3.496526 9.888784 0.478664 1.303268 -0.703523 0.036637 0.009781 0.018843 0.042343 -0.003819 0.007895 0.000272 0.011650 -0.005413 -0.008225 -0.003801 0.012026 1.862201 2.273268 0.188801 0.306336 1.387488 0.121999 1.925848 -0.000188 15 H 9.367996 3.958936 9.530608 0.139779 1.102686 0.79052239E+01 0.77616329E+02 1.780880 1.657499 -1.310778 2.279013 0.994572 3.496492 9.888558 0.478678 1.303238 -0.703529 0.036636 0.011428 -0.017892 0.042343 0.008748 -0.000640 -0.001486 0.009547 -0.011723 -0.008226 -0.003802 0.012027 1.862168 2.273221 0.170890 -0.316667 1.685576 -0.294108 1.627706 -0.000188 16 H 4.481196 12.079619 8.193844 0.139779 1.102703 0.79053932E+01 0.77618625E+02 1.780922 1.657535 -1.310762 2.279021 0.994572 3.496530 9.888797 0.478664 1.303266 -0.703523 0.036637 0.021209 0.000951 0.042343 0.004928 0.007256 0.001214 0.009076 -0.013139 -0.008226 -0.003801 0.012027 1.862214 2.273285 0.359698 -0.010339 1.896924 0.172120 1.416432 -0.000188 17 H 4.481196 10.233217 1.336765 0.139779 1.102689 0.79052738E+01 0.77617179E+02 1.780907 1.657523 -1.310752 2.279026 0.994572 3.496524 9.888770 0.478665 1.303267 -0.703523 0.036637 -0.009781 -0.018843 0.042343 0.003819 -0.007895 0.000272 0.011650 -0.005413 -0.008225 -0.003801 0.012027 1.862198 2.273263 -0.188801 -0.306335 1.387486 0.121999 1.925844 -0.000188 18 H 4.481196 5.218014 6.364336 0.139779 1.102685 0.79052187E+01 0.77616252E+02 1.780878 1.657498 -1.310780 2.279011 0.994572 3.496492 9.888551 0.478679 1.303237 -0.703529 0.036636 -0.011428 0.017892 0.042343 -0.008748 0.000640 -0.001486 0.009547 -0.011723 -0.008226 -0.003802 0.012027 1.862165 2.273218 -0.170890 0.316666 1.685574 -0.294107 1.627704 -0.000188 19 H 2.443400 8.724526 7.364128 0.128562 1.067618 0.78573954E+01 0.77099150E+02 1.748751 1.657044 -1.260810 2.298391 0.994686 3.530368 10.010677 0.476337 1.310451 -0.701927 -0.000000 -0.040698 -0.005243 0.041034 -0.000000 0.000000 0.000400 -0.018663 -0.020800 -0.006942 -0.005865 0.012807 1.814195 1.652125 0.000000 0.000000 2.382624 0.242674 1.407836 -0.000127 20 H 2.443400 11.192208 4.657219 0.128559 1.067618 0.78573852E+01 0.77098913E+02 1.748741 1.657035 -1.260723 2.298430 0.994690 3.530358 10.010593 0.476343 1.310438 -0.701929 -0.000000 0.015810 0.037867 0.041035 -0.000000 -0.000000 0.008345 -0.003518 0.024635 -0.006942 -0.005865 0.012807 1.814184 1.652114 -0.000000 -0.000000 1.441364 0.300756 2.349076 -0.000126 21 H 2.443400 7.614115 3.873598 0.128555 1.067656 0.78577215E+01 0.77103007E+02 1.748775 1.657064 -1.260802 2.298390 0.994686 3.530433 10.010844 0.476341 1.310429 -0.701931 -0.000000 0.024890 -0.032624 0.041035 0.000000 0.000000 -0.008745 -0.004209 0.022557 -0.006943 -0.005864 0.012807 1.814221 1.652144 -0.000000 0.000000 1.861724 -0.543448 1.928796 -0.000126 22 H 7.330200 0.452424 8.530816 0.128561 1.067618 0.78573963E+01 0.77099166E+02 1.748752 1.657045 -1.260812 2.298390 0.994686 3.530369 10.010683 0.476337 1.310452 -0.701927 0.000000 0.040698 0.005243 0.041034 -0.000000 -0.000000 0.000400 -0.018663 -0.020801 -0.006942 -0.005865 0.012807 1.814196 1.652126 0.000000 0.000000 2.382626 0.242674 1.407837 -0.000127 23 H 7.330200 -2.015258 11.237725 0.128560 1.067618 0.78573845E+01 0.77098912E+02 1.748741 1.657035 -1.260724 2.298429 0.994690 3.530358 10.010596 0.476343 1.310438 -0.701929 0.000000 -0.015810 -0.037867 0.041035 -0.000000 -0.000000 0.008345 -0.003518 0.024635 -0.006942 -0.005865 0.012807 1.814185 1.652114 -0.000000 -0.000000 1.441364 0.300756 2.349077 -0.000127 24 H 7.330200 1.562835 12.021346 0.128554 1.067660 0.78577557E+01 0.77103410E+02 1.748778 1.657067 -1.260807 2.298387 0.994686 3.530439 10.010858 0.476341 1.310426 -0.701931 0.000000 -0.024890 0.032624 0.041035 0.000000 0.000000 -0.008745 -0.004210 0.022558 -0.006942 -0.005864 0.012807 1.814224 1.652146 -0.000000 0.000000 1.861727 -0.543449 1.928799 -0.000126 25 C 1.241247 10.299291 7.742427 -0.019243 39.058123 0.41755263E+03 0.96431724E+04 9.945627 6.763626 0.064578 2.036138 0.999192 26.651745 74.043963 0.645533 0.410846 -1.076087 0.040514 0.019281 -0.004787 0.045122 -0.017462 -0.002571 -0.010118 -0.027929 -0.010464 -0.023078 -0.003246 0.026324 13.453419 19.536871 2.820726 1.597790 14.549759 3.188866 6.273628 -0.004131 26 C 1.214858 11.628113 8.117548 -0.085743 37.110511 0.43931603E+03 0.10406654E+05 9.904659 7.163192 -0.243797 1.906249 0.998745 29.333372 86.026721 0.590343 0.437993 -1.045663 0.012001 0.003112 -0.024334 0.027311 -0.013173 -0.015147 -0.031642 0.012519 0.134628 -0.049886 -0.008031 0.057917 12.701218 13.808686 2.973055 1.848362 17.257567 4.828282 7.037402 0.003322 27 C 9.711049 9.622032 7.500824 0.610077 24.354633 0.25208939E+03 0.52387730E+04 7.782611 5.646742 -0.052793 2.035211 0.999455 22.477118 63.363703 0.621382 0.474321 -1.016936 -0.054436 -0.015420 -0.007466 0.057068 -0.041647 -0.040333 -0.001600 -0.041986 0.332069 -0.107755 -0.011585 0.119340 9.860968 13.889555 2.304549 1.725241 10.971570 0.956977 4.721779 0.004593 28 C 1.241247 10.732443 3.104283 -0.019244 39.058014 0.41755188E+03 0.96431529E+04 9.945623 6.763627 0.064563 2.036136 0.999192 26.651699 74.043879 0.645531 0.410847 -1.076087 0.040511 -0.013787 -0.014303 0.045120 0.006505 0.016412 0.013371 -0.022296 0.006436 -0.023082 -0.003244 0.026326 13.453403 19.536821 -0.026645 -3.241712 5.581021 1.989244 15.242367 -0.004128 29 C 1.214858 10.392896 1.765928 -0.085739 37.110422 0.43931505E+03 0.10406629E+05 9.904669 7.163203 -0.243823 1.906243 0.998745 29.333273 86.026515 0.590340 0.437996 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0.080056 0.048861 -0.052279 0.033485 -0.022858 -0.136532 -0.099024 0.025607 0.073417 11.980136 19.316113 -0.383891 -3.624398 7.539582 -1.240442 9.084714 -0.004076 106 O 4.971830 8.389568 7.340285 -0.580746 35.499648 0.54469975E+03 0.13167358E+05 8.661365 7.306086 0.206998 2.116764 0.995623 27.977510 74.301476 0.689479 0.367488 -1.129757 -0.070582 0.007149 -0.011106 0.071807 -0.000653 0.007825 0.001682 -0.124745 0.151611 -0.088087 0.036917 0.051171 10.135482 8.908331 -2.600131 -0.496366 15.855589 0.986926 5.642526 -0.010680 107 O 1.348757 -4.047035 9.076013 -0.586062 37.209321 0.51711063E+03 0.12293139E+05 8.865345 7.014621 0.475195 2.200551 0.997354 27.670314 71.991938 0.722055 0.356826 -1.142354 -0.037503 -0.048220 -0.079324 0.100120 -0.059458 -0.023670 -0.019816 0.048476 0.021275 -0.078135 0.015946 0.062188 11.041486 12.057456 -4.575026 -1.474502 14.052230 4.061443 7.014772 -0.012558 108 O 6.020538 10.327740 7.422939 -0.674221 43.299608 0.65942147E+03 0.16731272E+05 9.907641 8.027454 -0.016271 2.002481 0.997617 30.247618 82.467571 0.658744 0.366458 -1.129841 -0.054201 0.019154 0.055709 0.080050 0.069713 0.016177 0.017772 0.065921 0.129801 -0.099037 0.025610 0.073427 11.980944 19.317598 2.946936 -2.144852 9.773287 -0.048768 6.851948 -0.004051 109 O 4.971830 11.339039 4.959223 -0.580740 35.499319 0.54469129E+03 0.13167100E+05 8.661315 7.306027 0.207076 2.116792 0.995624 27.977284 74.300669 0.689482 0.367488 -1.129758 -0.070584 -0.013194 -0.000630 0.071809 0.007099 -0.003347 -0.006658 -0.133361 0.125749 -0.088085 0.036914 0.051170 10.135441 8.908232 0.870211 2.499984 7.341047 3.928912 14.157043 -0.010682 110 O 1.348757 0.706625 14.861773 -0.586058 37.209282 0.51711010E+03 0.12293127E+05 8.865352 7.014628 0.475122 2.200530 0.997354 27.670267 71.991899 0.722053 0.356827 -1.142353 -0.037500 -0.044586 0.081420 0.100117 0.009224 0.063319 -0.005181 0.005176 -0.108668 -0.078121 0.015933 0.062188 11.041484 12.057490 1.010571 4.699350 5.256831 1.016583 15.810131 -0.012557 111 O 6.020538 10.441534 3.239390 -0.674228 43.300081 0.65942994E+03 0.16731545E+05 9.907727 8.027520 -0.016026 2.002556 0.997620 30.247716 82.468055 0.658739 0.366459 -1.129839 -0.054214 0.038670 -0.044450 0.080064 -0.020844 -0.068472 -0.051251 0.007910 -0.044226 -0.099038 0.025606 0.073431 11.981037 19.317720 -3.330953 -1.479865 7.624591 1.289444 9.000801 -0.004057 112 O 4.971830 7.802243 3.595436 -0.580744 35.498692 0.54468092E+03 0.13166774E+05 8.661173 7.305930 0.207085 2.116796 0.995623 27.977174 74.299929 0.689491 0.367485 -1.129761 -0.070583 0.006045 0.011744 0.071808 -0.006448 -0.004475 0.004975 -0.136261 0.117009 -0.088078 0.036914 0.051164 10.135245 8.908049 1.729877 -2.003595 9.050298 -4.915734 12.447388 -0.010684 113 O 1.348757 3.340410 7.852102 -0.586059 37.208972 0.51710488E+03 0.12292961E+05 8.865259 7.014559 0.475172 2.200541 0.997355 27.670301 71.991648 0.722063 0.356823 -1.142357 -0.037502 0.092806 -0.002099 0.100119 0.050231 -0.039654 0.025005 0.039500 -0.005676 -0.078135 0.015943 0.062192 11.041364 12.057315 3.564403 -3.224785 12.291345 -5.077948 8.775433 -0.012571 114 O 6.020538 6.761577 5.232616 -0.674197 43.296552 0.65936747E+03 0.16729531E+05 9.907122 8.027085 -0.016096 2.002549 0.997618 30.246671 82.463623 0.658765 0.366454 -1.129845 -0.054209 -0.057820 -0.011265 0.080054 -0.048863 0.052278 0.033486 -0.022856 -0.136527 -0.099024 0.025607 0.073418 11.980220 19.316265 0.383901 3.624421 7.539627 -1.240452 9.084768 -0.004073 115 O 7.330200 9.176950 5.298421 -1.178558 69.510298 0.15964715E+04 0.50445522E+05 14.424190 13.246965 -0.326319 1.781330 0.999262 41.939218 126.928951 0.470264 0.412195 -1.098883 -0.000001 -0.000006 -0.000108 0.000108 0.000000 0.000000 0.000020 0.166417 -0.165916 -0.055558 -0.055304 0.110861 16.616720 14.599320 0.000000 -0.000000 17.625742 -0.000410 17.625099 -0.054340 116 O 2.443400 0.000000 10.596523 -1.178558 69.510468 0.15964760E+04 0.50445678E+05 14.424190 13.246964 -0.326316 1.781332 0.999262 41.939117 126.928508 0.470265 0.412194 -1.098884 0.000001 0.000006 0.000108 0.000108 0.000000 0.000001 0.000019 0.166413 -0.165913 -0.055556 -0.055303 0.110859 16.616720 14.599316 0.000000 -0.000000 17.625736 -0.000414 17.625107 -0.054340 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 14.000089 The total net atomic charge of the unit cell is 0.000005 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= 328377 The rms potential error without charges in kcal/mol is= 3.71198 The rms potential error with partial charges in kcal/mol is= 1.49002 The RRMSE value at monopole order= 0.40141 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.48601 The RRMSE value at monopole order with cloud penetration is= 0.40033 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.20896 The RRMSE value at dipole order= 0.05629 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.20400 The RRMSE value at dipole order with cloud penetration= 0.05496 ****************************************************** 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.