56 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 9.166400 0.000000 0.000000 }, { -3.950424 8.271459 0.000000 }, { 2.607907 4.135687 14.147999 }] La 1.620343 6.203574 6.814808 1.932291 La 1.620381 6.203593 0.259191 1.932292 La 6.203540 6.203572 7.333191 1.932290 La 6.203502 6.203553 13.888808 1.932292 H 0.880790 9.536968 8.064359 0.131736 H 2.359882 2.870172 8.064359 0.130991 H 0.901625 9.570039 13.157639 0.131738 H 7.554964 11.108530 13.157639 0.130992 H 6.943093 2.870178 6.083640 0.131736 H 5.464001 9.536974 6.083640 0.130992 H 6.922258 2.837107 0.990360 0.131738 H 0.268919 1.298616 0.990360 0.130992 C -0.969964 8.523715 7.898262 0.657553 C -0.110747 9.732175 7.983999 -0.161199 C 4.210638 3.883426 7.898262 0.656603 C 3.351419 2.674966 7.983999 -0.161645 C 1.018335 11.676779 13.323737 0.657552 C 0.298156 10.380641 13.238000 -0.161209 C 7.438252 9.001789 13.323737 0.656631 C 8.158433 10.297927 13.238000 -0.161648 C 8.793847 3.883431 6.249737 0.657554 C 7.934630 2.674971 6.164000 -0.161199 C 3.613245 8.523720 6.249737 0.656603 C 4.472464 9.732180 6.164000 -0.161645 C 6.805548 0.730367 0.824262 0.657553 C 7.525727 2.026505 0.909999 -0.161208 C 0.385631 3.405357 0.824262 0.656631 C -0.334550 2.109219 0.909999 -0.161648 C 0.959274 6.620465 3.537000 0.515836 C 2.281450 5.786702 3.537000 0.516855 C 6.864609 5.786681 10.610999 0.515835 C 5.542433 6.620444 10.610999 0.516855 O 0.429817 6.827166 4.646203 -0.581999 O -0.418308 7.450990 7.535224 -0.683419 O 6.958985 8.567635 8.143305 -0.586156 O 2.810894 5.579995 4.646203 -0.582406 O 3.658985 4.956153 7.535224 -0.682707 O 5.448086 3.839504 8.143305 -0.585984 O 0.544581 7.009144 2.427797 -0.581996 O 2.224071 11.641293 13.686774 -0.683418 O 4.395826 4.503026 13.078693 -0.586153 O 2.696155 5.398030 2.427797 -0.582413 O 6.232513 9.037272 13.686774 -0.682723 O 8.011188 7.904084 13.078693 -0.585996 O 7.394066 5.579980 9.501796 -0.581999 O 8.242191 4.956156 6.612775 -0.683418 O 0.864898 3.839511 6.004694 -0.586156 O 5.012989 6.827151 9.501796 -0.582406 O 4.164898 7.450993 6.612775 -0.682707 O 2.375797 8.567642 6.004694 -0.585985 O 7.279302 5.398002 11.720202 -0.581996 O 5.599812 0.765853 0.461225 -0.683418 O 3.428057 7.904120 1.069306 -0.586152 O 5.127728 7.009116 11.720202 -0.582413 O 1.591370 3.369874 0.461225 -0.682723 O -0.187305 4.503062 1.069306 -0.585996 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 La 1.620343 6.203574 6.814808 1.932291 188.141188 0.52575251E+04 0.20906876E+06 23.370173 21.133855 1.746148 2.136580 0.998888 102.243894 277.938266 0.483494 0.318572 -1.254538 0.000617 0.000884 0.012662 0.012708 0.006778 -0.000262 -0.000360 0.098913 0.213304 -0.085470 0.014367 0.071104 25.402937 28.720725 0.161777 -0.001305 24.811030 0.000033 22.677054 0.000085 2 La 1.620381 6.203593 0.259191 1.932292 188.143904 0.52576217E+04 0.20907366E+06 23.370461 21.134105 1.746020 2.136545 0.998888 102.244179 277.940142 0.483489 0.318573 -1.254536 -0.000519 -0.000946 -0.012658 0.012704 -0.034203 -0.000212 -0.000388 -0.072705 0.213294 -0.085463 0.014363 0.071100 25.403257 25.411680 -1.418851 0.000584 28.120771 -0.001179 22.677321 0.000079 3 La 6.203540 6.203572 7.333191 1.932290 188.141484 0.52575358E+04 0.20906930E+06 23.370203 21.133881 1.746142 2.136578 0.998888 102.243938 277.938497 0.483493 0.318572 -1.254538 -0.000615 -0.000886 -0.012662 0.012707 0.006778 -0.000262 -0.000356 0.098910 0.213295 -0.085467 0.014367 0.071101 25.402969 28.720766 0.161779 -0.001309 24.811062 0.000035 22.677080 0.000070 4 La 6.203502 6.203553 13.888808 1.932292 188.143859 0.52576199E+04 0.20907357E+06 23.370459 21.134103 1.746015 2.136544 0.998888 102.244148 277.940047 0.483489 0.318574 -1.254536 0.000519 0.000944 0.012658 0.012704 -0.034201 -0.000215 -0.000387 -0.072704 0.213299 -0.085462 0.014361 0.071102 25.403255 25.411681 -1.418856 0.000588 28.120769 -0.001180 22.677315 0.000078 5 H 0.880790 9.536968 8.064359 0.131736 1.446875 0.11813441E+02 0.12692357E+03 2.055288 1.961774 -1.444783 2.182244 0.993486 3.809924 10.897283 0.466646 1.221666 -0.722418 0.036844 -0.003714 0.009195 0.038156 -0.004987 0.009638 -0.006523 0.015596 -0.024194 -0.014004 -0.004080 0.018084 2.081117 2.720873 -0.210425 -0.017543 1.902982 0.031512 1.619495 -0.000000 6 H 2.359882 2.870172 8.064359 0.130991 1.448235 0.11829439E+02 0.12715414E+03 2.057806 1.964117 -1.448914 2.180580 0.993468 3.812969 10.912906 0.465949 1.222930 -0.722142 -0.036981 0.004180 0.009464 0.038401 -0.004863 -0.009624 0.006529 0.016005 -0.024360 -0.014092 -0.004066 0.018158 2.083699 2.724376 -0.210633 0.017633 1.905441 -0.031598 1.621280 -0.000000 7 H 0.901625 9.570039 13.157639 0.131738 1.446889 0.11813586E+02 0.12692553E+03 2.055305 1.961788 -1.444786 2.182242 0.993486 3.809928 10.897317 0.466644 1.221669 -0.722417 0.019229 -0.031647 -0.009198 0.038157 -0.009199 -0.010039 0.005886 -0.002046 -0.024192 -0.014003 -0.004080 0.018083 2.081133 2.218575 -0.450339 0.035996 2.405320 -0.002249 1.619506 -0.000000 8 H 7.554964 11.108530 13.157639 0.130992 1.448194 0.11829029E+02 0.12714856E+03 2.057763 1.964080 -1.448992 2.180551 0.993468 3.812916 10.912685 0.465954 1.222927 -0.722143 -0.019711 0.031565 -0.009467 0.038399 -0.009280 0.010042 -0.005865 -0.002504 -0.024358 -0.014094 -0.004061 0.018155 2.083654 2.221323 -0.450846 -0.036110 2.408387 0.002292 1.621254 -0.000000 9 H 6.943093 2.870178 6.083640 0.131736 1.446875 0.11813452E+02 0.12692372E+03 2.055290 1.961775 -1.444784 2.182244 0.993486 3.809926 10.897294 0.466646 1.221667 -0.722417 -0.036844 0.003714 -0.009195 0.038156 -0.004987 0.009638 -0.006523 0.015596 -0.024194 -0.014004 -0.004080 0.018084 2.081118 2.720876 -0.210425 -0.017543 1.902983 0.031512 1.619496 -0.000001 10 H 5.464001 9.536974 6.083640 0.130992 1.448230 0.11829390E+02 0.12715347E+03 2.057802 1.964112 -1.448910 2.180582 0.993468 3.812962 10.912879 0.465949 1.222930 -0.722142 0.036981 -0.004180 -0.009465 0.038401 -0.004863 -0.009625 0.006529 0.016005 -0.024360 -0.014092 -0.004066 0.018158 2.083694 2.724369 -0.210632 0.017633 1.905437 -0.031598 1.621277 -0.000000 11 H 6.922258 2.837107 0.990360 0.131738 1.446892 0.11813620E+02 0.12692600E+03 2.055308 1.961791 -1.444788 2.182241 0.993486 3.809933 10.897340 0.466643 1.221670 -0.722417 -0.019229 0.031647 0.009198 0.038156 -0.009199 -0.010039 0.005885 -0.002046 -0.024192 -0.014003 -0.004080 0.018083 2.081137 2.218579 -0.450340 0.035996 2.405325 -0.002249 1.619508 -0.000000 12 H 0.268919 1.298616 0.990360 0.130992 1.448190 0.11828986E+02 0.12714798E+03 2.057760 1.964076 -1.448988 2.180553 0.993468 3.812910 10.912662 0.465955 1.222927 -0.722143 0.019711 -0.031565 0.009467 0.038399 -0.009280 0.010042 -0.005865 -0.002504 -0.024358 -0.014094 -0.004061 0.018155 2.083650 2.221318 -0.450845 -0.036110 2.408382 0.002292 1.621251 -0.000000 13 C -0.969964 8.523715 7.898262 0.657553 22.171366 0.23464569E+03 0.47825239E+04 7.292976 5.448833 -0.004558 2.065504 0.999383 21.530980 59.819366 0.633338 0.474488 -1.018358 -0.014611 -0.043198 0.002724 0.045684 -0.026119 0.018256 -0.040223 -0.014816 0.321427 -0.081327 -0.038943 0.120271 8.453802 9.146962 1.227442 -1.127367 11.670687 1.130887 4.543757 -0.000000 14 C -0.110747 9.732175 7.983999 -0.161199 37.255976 0.45000808E+03 0.10638798E+05 9.595241 7.012189 0.114475 2.014999 0.999515 29.269539 83.543573 0.632289 0.409749 -1.071770 0.005543 0.022502 -0.012193 0.026187 -0.002000 -0.003259 -0.007289 0.021804 0.244176 -0.052208 -0.029671 0.081879 11.382318 9.521029 1.226730 0.077212 19.574513 0.506393 5.051411 -0.000008 15 C 4.210638 3.883426 7.898262 0.656603 22.173608 0.23466234E+03 0.47830201E+04 7.294019 5.449395 -0.006464 2.064928 0.999359 21.532512 59.827539 0.633232 0.474553 -1.018308 0.014777 0.042337 0.001984 0.044885 -0.024974 -0.018812 0.039646 -0.015486 0.323109 -0.080457 -0.040110 0.120567 8.455088 9.149107 1.228647 1.127563 11.671892 -1.130913 4.544265 -0.000000 16 C 3.351419 2.674966 7.983999 -0.161645 37.306802 0.45072438E+03 0.10660786E+05 9.606011 7.019406 0.113796 2.014365 0.999519 29.292961 83.651157 0.631694 0.409941 -1.071563 -0.007332 -0.021799 -0.012063 0.025971 -0.001336 0.003630 0.006969 0.024110 0.243712 -0.053130 -0.028584 0.081714 11.395639 9.531951 1.230372 -0.077097 19.598375 -0.506974 5.056591 -0.000006 17 C 1.018335 11.676779 13.323737 0.657552 22.171337 0.23464523E+03 0.47825123E+04 7.292981 5.448836 -0.004543 2.065510 0.999383 21.530944 59.819260 0.633337 0.474490 -1.018357 0.032684 0.031797 -0.002727 0.045681 -0.010650 -0.044177 -0.000861 0.049934 0.321453 -0.081326 -0.038959 0.120285 8.453807 10.247265 1.752946 1.506340 10.570395 -0.529928 4.543762 0.000000 18 C 0.298156 10.380641 13.238000 -0.161209 37.255527 0.45000262E+03 0.10638622E+05 9.595096 7.012093 0.114530 2.015016 0.999515 29.269454 83.542789 0.632301 0.409743 -1.071775 -0.017911 -0.014699 0.012190 0.026181 -0.009736 -0.005154 -0.006091 -0.010602 0.244190 -0.052211 -0.029672 0.081883 11.382133 16.752827 4.680626 0.423668 12.342229 0.287909 5.051343 -0.000007 19 C 7.438252 9.001789 13.323737 0.656631 22.172843 0.23465279E+03 0.47827842E+04 7.293926 5.449334 -0.006500 2.064923 0.999359 21.531999 59.826164 0.633226 0.474561 -1.018302 -0.031851 -0.031565 -0.001956 0.044885 -0.009699 0.043854 0.000118 0.048583 0.323137 -0.080473 -0.040087 0.120560 8.454975 10.247590 1.753295 -1.506419 10.573122 0.530079 4.544212 -0.000000 20 C 8.158433 10.297927 13.238000 -0.161648 37.307818 0.45073909E+03 0.10661234E+05 9.606247 7.019570 0.113729 2.014342 0.999518 29.293349 83.653004 0.631679 0.409946 -1.071558 0.016528 0.016019 0.012073 0.025992 -0.010217 0.004725 0.006276 -0.013080 0.243689 -0.053128 -0.028577 0.081706 11.395932 16.772240 4.688273 -0.424266 12.358846 -0.288069 5.056710 -0.000009 21 C 8.793847 3.883431 6.249737 0.657554 22.171365 0.23464567E+03 0.47825236E+04 7.292977 5.448834 -0.004559 2.065504 0.999383 21.530980 59.819378 0.633338 0.474489 -1.018358 0.014611 0.043198 -0.002724 0.045684 -0.026119 0.018256 -0.040223 -0.014816 0.321428 -0.081328 -0.038943 0.120271 8.453803 9.146965 1.227443 -1.127368 11.670688 1.130887 4.543757 -0.000000 22 C 7.934630 2.674971 6.164000 -0.161199 37.255975 0.45000808E+03 0.10638798E+05 9.595241 7.012189 0.114475 2.015000 0.999515 29.269539 83.543577 0.632289 0.409749 -1.071770 -0.005543 -0.022503 0.012192 0.026187 -0.002000 -0.003259 -0.007289 0.021804 0.244176 -0.052208 -0.029671 0.081879 11.382318 9.521031 1.226732 0.077212 19.574512 0.506393 5.051411 -0.000007 23 C 3.613245 8.523720 6.249737 0.656603 22.173605 0.23466231E+03 0.47830190E+04 7.294017 5.449393 -0.006463 2.064928 0.999359 21.532509 59.827520 0.633232 0.474553 -1.018308 -0.014777 -0.042337 -0.001984 0.044885 -0.024974 -0.018812 0.039646 -0.015486 0.323109 -0.080457 -0.040110 0.120567 8.455086 9.149104 1.228645 1.127563 11.671889 -1.130913 4.544264 -0.000000 24 C 4.472464 9.732180 6.164000 -0.161645 37.306790 0.45072425E+03 0.10660781E+05 9.606007 7.019404 0.113799 2.014366 0.999519 29.292953 83.651110 0.631695 0.409940 -1.071563 0.007332 0.021799 0.012062 0.025970 -0.001336 0.003629 0.006969 0.024110 0.243712 -0.053130 -0.028584 0.081714 11.395635 9.531945 1.230372 -0.077097 19.598369 -0.506974 5.056590 -0.000008 25 C 6.805548 0.730367 0.824262 0.657553 22.171336 0.23464521E+03 0.47825121E+04 7.292981 5.448836 -0.004545 2.065510 0.999383 21.530944 59.819266 0.633337 0.474490 -1.018357 -0.032684 -0.031797 0.002727 0.045681 -0.010650 -0.044177 -0.000861 0.049934 0.321453 -0.081326 -0.038959 0.120285 8.453808 10.247264 1.752946 1.506340 10.570398 -0.529928 4.543762 0.000000 26 C 7.525727 2.026505 0.909999 -0.161208 37.255517 0.45000247E+03 0.10638618E+05 9.595094 7.012091 0.114530 2.015016 0.999515 29.269451 83.542781 0.632302 0.409743 -1.071775 0.017911 0.014699 -0.012190 0.026181 -0.009736 -0.005154 -0.006091 -0.010602 0.244191 -0.052211 -0.029672 0.081883 11.382131 16.752821 4.680625 0.423668 12.342229 0.287909 5.051342 -0.000007 27 C 0.385631 3.405357 0.824262 0.656631 22.172843 0.23465280E+03 0.47827847E+04 7.293926 5.449334 -0.006501 2.064923 0.999359 21.532002 59.826178 0.633226 0.474561 -1.018302 0.031851 0.031565 0.001956 0.044885 -0.009699 0.043854 0.000118 0.048584 0.323136 -0.080473 -0.040087 0.120560 8.454975 10.247592 1.753296 -1.506419 10.573121 0.530080 4.544213 0.000000 28 C -0.334550 2.109219 0.909999 -0.161648 37.307800 0.45073885E+03 0.10661226E+05 9.606243 7.019568 0.113731 2.014342 0.999518 29.293337 83.652948 0.631680 0.409946 -1.071558 -0.016528 -0.016019 -0.012073 0.025991 -0.010217 0.004725 0.006276 -0.013079 0.243689 -0.053128 -0.028577 0.081706 11.395927 16.772234 4.688272 -0.424266 12.358840 -0.288068 5.056708 -0.000008 29 C 0.959274 6.620465 3.537000 0.515836 23.512735 0.27084182E+03 0.57128476E+04 7.439878 5.809477 0.051524 2.066945 0.999320 23.124826 65.023486 0.621412 0.467293 -1.023865 -0.122380 0.077173 0.000003 0.144681 0.114727 0.013882 0.022003 -0.109583 -0.258789 -0.088875 -0.084008 0.172882 8.303718 6.661585 -1.481765 -0.362866 5.246208 -0.575404 13.003362 0.000000 30 C 2.281450 5.786702 3.537000 0.516855 23.495167 0.27060068E+03 0.57066671E+04 7.437345 5.807646 0.050614 2.066633 0.999411 23.114815 64.995680 0.621369 0.467415 -1.023767 0.122176 -0.077044 -0.000009 0.144439 0.114414 -0.013741 -0.021787 -0.109291 -0.256907 -0.088209 -0.083976 0.172185 8.300819 6.659441 -1.481178 0.362703 5.244631 0.575197 12.998384 -0.000001 31 C 6.864609 5.786681 10.610999 0.515835 23.512732 0.27084179E+03 0.57128465E+04 7.439876 5.809476 0.051526 2.066946 0.999320 23.124819 65.023447 0.621412 0.467293 -1.023866 0.122381 -0.077173 -0.000003 0.144681 0.114727 0.013882 0.022002 -0.109582 -0.258789 -0.088875 -0.084007 0.172882 8.303716 6.661583 -1.481764 -0.362866 5.246207 -0.575404 13.003358 0.000000 32 C 5.542433 6.620444 10.610999 0.516855 23.495163 0.27060063E+03 0.57066658E+04 7.437344 5.807645 0.050614 2.066633 0.999411 23.114811 64.995665 0.621369 0.467415 -1.023767 -0.122176 0.077044 0.000009 0.144439 0.114414 -0.013741 -0.021787 -0.109291 -0.256906 -0.088209 -0.083976 0.172185 8.300818 6.659440 -1.481177 0.362703 5.244631 0.575197 12.998384 -0.000000 33 O 0.429817 6.827166 4.646203 -0.581999 37.215107 0.55513117E+03 0.13476381E+05 8.860608 7.334921 0.218648 2.099553 0.997684 28.534142 75.812609 0.694228 0.363435 -1.133477 -0.014424 0.024894 -0.082348 0.087230 0.084662 -0.024616 0.022743 -0.104941 0.124203 -0.126628 0.045894 0.080734 9.898303 7.384135 -0.368791 -3.022622 6.152132 0.929863 16.158643 -0.000024 34 O -0.418308 7.450990 7.535224 -0.683419 45.961291 0.66641805E+03 0.16886072E+05 10.173310 7.998871 0.173976 2.074005 0.996394 29.664651 79.778999 0.671402 0.360033 -1.139377 -0.035684 0.043672 0.011259 0.057510 -0.038695 0.000682 -0.003662 -0.092191 0.201547 -0.093777 0.026263 0.067514 11.813503 10.528784 -3.774597 -2.771615 16.863447 3.647758 8.048279 -0.000020 35 O 6.958985 8.567635 8.143305 -0.586156 31.691883 0.50327032E+03 0.11870167E+05 7.842473 6.885601 0.648966 2.258869 0.997567 27.466593 70.925157 0.735084 0.353276 -1.146475 0.013648 0.038294 0.044605 0.060352 -0.004512 -0.012753 -0.036708 0.140738 0.110808 -0.099160 0.038137 0.061024 8.363035 12.321231 1.029261 -1.365139 7.043304 -0.420117 5.724570 -0.000018 36 O 2.810894 5.579995 4.646203 -0.582406 37.233610 0.55547826E+03 0.13487148E+05 8.864360 7.337856 0.219839 2.099830 0.997701 28.539041 75.836509 0.693986 0.363498 -1.133408 0.014732 -0.024725 -0.082431 0.087311 0.084796 0.024516 -0.022982 -0.104685 0.126545 -0.127036 0.046481 0.080554 9.902695 7.386946 -0.368989 3.023720 6.154555 -0.930192 16.166583 -0.000023 37 O 3.658985 4.956153 7.535224 -0.682707 45.925416 0.66579777E+03 0.16865715E+05 10.166222 7.993655 0.223877 2.090047 0.996434 29.654644 79.730108 0.671837 0.359898 -1.139532 0.035891 -0.044187 0.012338 0.058248 -0.039134 -0.000380 0.002622 -0.092391 0.202942 -0.094368 0.026556 0.067813 11.804939 10.520150 -3.771038 2.768920 16.851799 -3.644937 8.042868 -0.000020 38 O 5.448086 3.839504 8.143305 -0.585984 31.702293 0.50347830E+03 0.11876372E+05 7.844205 6.886946 0.650775 2.259187 0.997542 27.472724 70.946311 0.735020 0.353268 -1.146475 -0.014473 -0.038879 0.044772 0.061037 -0.004568 0.012790 0.036902 0.142604 0.111313 -0.100194 0.038543 0.061652 8.364980 12.324848 1.030449 1.365565 7.044451 0.420303 5.725640 -0.000017 39 O 0.544581 7.009144 2.427797 -0.581996 37.214914 0.55512686E+03 0.13476251E+05 8.860579 7.334895 0.218721 2.099579 0.997685 28.534055 75.812328 0.694228 0.363435 -1.133477 -0.028680 0.002290 0.082346 0.087227 0.094026 0.031137 -0.012414 -0.065743 0.124193 -0.126632 0.045893 0.080739 9.898272 6.667762 -0.710903 2.141702 6.868437 -2.326753 16.158617 -0.000023 40 O 2.224071 11.641293 13.686774 -0.683418 45.960991 0.66641340E+03 0.16885915E+05 10.173231 7.998817 0.174004 2.074012 0.996396 29.664645 79.778752 0.671407 0.360030 -1.139380 -0.054788 0.013376 -0.011257 0.057509 0.011529 -0.003589 -0.000965 0.118143 0.201554 -0.093781 0.026265 0.067515 11.813400 18.622515 0.091046 4.486049 8.769456 -0.928939 8.048231 -0.000022 41 O 4.395826 4.503026 13.078693 -0.586153 31.691400 0.50326032E+03 0.11869866E+05 7.842373 6.885514 0.649003 2.258884 0.997568 27.466442 70.924452 0.735092 0.353274 -1.146477 -0.028674 -0.028821 -0.044597 0.060347 -0.057566 -0.027625 -0.027329 -0.081437 0.110801 -0.099156 0.038132 0.061024 8.362926 7.222955 -1.405603 0.209237 12.141320 -1.412901 5.724503 -0.000019 42 O 2.696155 5.398030 2.427797 -0.582413 37.233687 0.55548022E+03 0.13487206E+05 8.864372 7.337867 0.219876 2.099839 0.997700 28.539064 75.836574 0.693985 0.363498 -1.133408 0.028659 -0.002640 0.082427 0.087307 0.094000 -0.031308 0.012219 -0.066090 0.126516 -0.127022 0.046473 0.080549 9.902707 6.670463 -0.711197 -2.142526 6.871074 2.327637 16.166583 -0.000024 43 O 6.232513 9.037272 13.686774 -0.682723 45.926340 0.66581377E+03 0.16866235E+05 10.166397 7.993776 0.223921 2.090058 0.996434 29.654882 79.731228 0.671828 0.359901 -1.139529 0.055343 -0.013359 -0.012363 0.058259 0.011319 0.002500 0.000776 0.118983 0.202913 -0.094379 0.026580 0.067799 11.805161 18.609230 0.092101 -4.482472 8.763271 0.927750 8.042983 -0.000021 44 O 8.011188 7.904084 13.078693 -0.585996 31.702231 0.50347839E+03 0.11876366E+05 7.844165 6.886919 0.650775 2.259184 0.997541 27.472808 70.946334 0.735027 0.353265 -1.146478 0.028851 0.029806 -0.044778 0.061039 -0.058325 0.027785 0.027440 -0.082522 0.111321 -0.100190 0.038545 0.061645 8.364933 7.223699 -1.405827 -0.209242 12.145482 1.413365 5.725618 -0.000017 45 O 7.394066 5.579980 9.501796 -0.581999 37.215049 0.55513015E+03 0.13476349E+05 8.860596 7.334913 0.218650 2.099554 0.997684 28.534127 75.812537 0.694228 0.363435 -1.133478 0.014425 -0.024894 0.082348 0.087230 0.084662 -0.024616 0.022743 -0.104941 0.124202 -0.126628 0.045894 0.080734 9.898290 7.384126 -0.368791 -3.022618 6.152125 0.929862 16.158619 -0.000021 46 O 8.242191 4.956156 6.612775 -0.683418 45.961308 0.66641835E+03 0.16886082E+05 10.173314 7.998874 0.173974 2.074005 0.996394 29.664650 79.779013 0.671401 0.360033 -1.139377 0.035684 -0.043672 -0.011259 0.057509 -0.038695 0.000682 -0.003662 -0.092191 0.201547 -0.093777 0.026263 0.067514 11.813508 10.528789 -3.774598 -2.771617 16.863454 3.647759 8.048282 -0.000019 47 O 0.864898 3.839511 6.004694 -0.586156 31.691895 0.50327055E+03 0.11870173E+05 7.842475 6.885602 0.648966 2.258869 0.997567 27.466600 70.925178 0.735084 0.353276 -1.146475 -0.013648 -0.038295 -0.044605 0.060352 -0.004513 -0.012753 -0.036708 0.140739 0.110806 -0.099160 0.038137 0.061024 8.363037 12.321235 1.029261 -1.365139 7.043305 -0.420117 5.724571 -0.000018 48 O 5.012989 6.827151 9.501796 -0.582406 37.233595 0.55547800E+03 0.13487140E+05 8.864357 7.337854 0.219837 2.099830 0.997701 28.539038 75.836494 0.693986 0.363498 -1.133408 -0.014732 0.024725 0.082431 0.087311 0.084796 0.024516 -0.022982 -0.104686 0.126546 -0.127036 0.046482 0.080554 9.902691 7.386943 -0.368989 3.023718 6.154553 -0.930191 16.166578 -0.000020 49 O 4.164898 7.450993 6.612775 -0.682707 45.925385 0.66579723E+03 0.16865697E+05 10.166217 7.993651 0.223877 2.090046 0.996434 29.654634 79.730065 0.671837 0.359898 -1.139532 -0.035891 0.044187 -0.012338 0.058248 -0.039133 -0.000380 0.002621 -0.092391 0.202943 -0.094368 0.026555 0.067813 11.804933 10.520145 -3.771037 2.768919 16.851790 -3.644934 8.042864 -0.000019 50 O 2.375797 8.567642 6.004694 -0.585985 31.702301 0.50347847E+03 0.11876378E+05 7.844207 6.886948 0.650774 2.259187 0.997542 27.472725 70.946319 0.735020 0.353268 -1.146475 0.014473 0.038879 -0.044772 0.061037 -0.004568 0.012790 0.036902 0.142605 0.111313 -0.100195 0.038543 0.061652 8.364981 12.324850 1.030449 1.365565 7.044453 0.420304 5.725641 -0.000020 51 O 7.279302 5.398002 11.720202 -0.581996 37.214837 0.55512547E+03 0.13476208E+05 8.860565 7.334885 0.218720 2.099579 0.997685 28.534029 75.812222 0.694229 0.363435 -1.133477 0.028680 -0.002290 -0.082345 0.087227 0.094026 0.031136 -0.012414 -0.065742 0.124193 -0.126632 0.045893 0.080738 9.898256 6.667753 -0.710902 2.141699 6.868427 -2.326749 16.158589 -0.000020 52 O 5.599812 0.765853 0.461225 -0.683418 45.961047 0.66641442E+03 0.16885948E+05 10.173239 7.998824 0.174003 2.074011 0.996396 29.664664 79.778827 0.671407 0.360030 -1.139380 0.054788 -0.013376 0.011258 0.057510 0.011529 -0.003589 -0.000965 0.118143 0.201555 -0.093781 0.026265 0.067516 11.813410 18.622530 0.091046 4.486053 8.769464 -0.928941 8.048237 -0.000020 53 O 3.428057 7.904120 1.069306 -0.586152 31.691389 0.50326008E+03 0.11869858E+05 7.842371 6.885512 0.649002 2.258884 0.997568 27.466437 70.924433 0.735092 0.353274 -1.146477 0.028674 0.028821 0.044597 0.060347 -0.057566 -0.027625 -0.027329 -0.081437 0.110801 -0.099156 0.038131 0.061025 8.362924 7.222954 -1.405603 0.209237 12.141317 -1.412901 5.724502 -0.000018 54 O 5.127728 7.009116 11.720202 -0.582413 37.233674 0.55547998E+03 0.13487199E+05 8.864368 7.337865 0.219875 2.099839 0.997700 28.539064 75.836563 0.693986 0.363498 -1.133409 -0.028658 0.002640 -0.082427 0.087307 0.094000 -0.031307 0.012219 -0.066090 0.126515 -0.127022 0.046473 0.080549 9.902703 6.670461 -0.711197 -2.142525 6.871072 2.327636 16.166578 -0.000020 55 O 1.591370 3.369874 0.461225 -0.682723 45.926342 0.66581376E+03 0.16866235E+05 10.166397 7.993777 0.223921 2.090058 0.996434 29.654881 79.731227 0.671828 0.359901 -1.139529 -0.055343 0.013359 0.012363 0.058259 0.011319 0.002500 0.000776 0.118982 0.202912 -0.094379 0.026580 0.067799 11.805162 18.609232 0.092099 -4.482473 8.763271 0.927750 8.042983 -0.000021 56 O -0.187305 4.503062 1.069306 -0.585996 31.702282 0.50347942E+03 0.11876397E+05 7.844176 6.886928 0.650771 2.259183 0.997541 27.472821 70.946403 0.735026 0.353265 -1.146478 -0.028851 -0.029806 0.044778 0.061039 -0.058325 0.027785 0.027439 -0.082523 0.111321 -0.100190 0.038545 0.061645 8.364945 7.223710 -1.405827 -0.209243 12.145499 1.413368 5.725625 -0.000018 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -0.000233 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= 28200 The rms potential error without charges in kcal/mol is= 8.26335 The rms potential error with partial charges in kcal/mol is= 0.85939 The RRMSE value at monopole order= 0.10400 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.85291 The RRMSE value at monopole order with cloud penetration is= 0.10322 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.82485 The RRMSE value at dipole order= 0.09982 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.80470 The RRMSE value at dipole order with cloud penetration= 0.09738 ****************************************************** 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.