144 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 11.041700 0.000000 0.000000 }, { 0.000000 12.135000 0.000000 }, { 0.000000 0.000000 19.650900 }] La 7.020644 1.936625 2.384833 1.855345 La 1.285364 11.915721 6.585606 1.756241 La 4.021056 10.198375 12.210283 1.855348 La 9.756336 0.219279 16.411056 1.756237 La 9.541906 8.004125 2.384833 1.855348 La 4.235486 5.848221 6.585606 1.756239 La 1.499794 4.130875 12.210283 1.855348 La 6.806214 6.286779 16.411056 1.756236 H 9.330237 0.151688 4.562939 0.077813 H 8.101295 3.249753 7.624549 0.168927 H 4.088742 1.211073 4.551148 0.080806 H 5.604767 9.069699 4.405732 0.154633 H 1.711464 11.983313 14.388389 0.077813 H 2.940405 8.885247 17.449999 0.168927 H 6.952958 10.923927 14.376598 0.080807 H 5.436933 3.065301 14.231182 0.154633 H 7.232314 6.219188 4.562939 0.077813 H 8.461255 9.317253 7.624549 0.168927 H 1.432108 7.278573 4.551148 0.080807 H 10.957783 3.002199 4.405732 0.154633 H 3.809387 5.915813 14.388389 0.077814 H 2.580445 2.817747 17.449999 0.168927 H 9.609592 4.856427 14.376598 0.080807 H 0.083917 9.132801 14.231182 0.154633 C 9.095048 0.816685 5.168187 0.246802 C 9.523466 1.912476 7.127381 0.188488 C 8.377338 2.645430 6.974104 -0.165641 C 7.648586 2.453697 5.822562 0.157392 C 6.475957 3.346833 5.453125 0.588376 C 10.459802 2.135760 8.298575 0.541804 C 4.397909 0.333713 4.531498 0.281642 C 4.122971 10.313536 5.121025 0.163191 C 5.304433 9.948273 4.448964 -0.177006 C 5.976872 10.993097 3.861402 0.162877 C 7.301876 10.734621 3.106807 0.587013 C 3.266135 9.234735 5.773434 0.588573 C 1.965423 10.766172 9.652522 0.497133 C 3.303677 11.387484 9.196621 0.526144 C 1.946652 11.318314 14.993637 0.246801 C 1.518234 10.222524 16.952831 0.188487 C 2.664362 9.489570 16.799554 -0.165641 C 3.393114 9.681303 15.648012 0.157392 C 4.565743 8.788167 15.278575 0.588376 C 0.581898 9.999240 18.124025 0.541804 C 6.643791 11.801288 14.356948 0.281643 C 6.918729 1.821464 14.946475 0.163191 C 5.737267 2.186727 14.274414 -0.177006 C 5.064828 1.141904 13.686852 0.162877 C 3.739824 1.400379 12.932257 0.587014 C 7.775565 2.900265 15.598884 0.588573 C 9.076277 1.368828 19.477972 0.497132 C 7.738023 0.747516 19.022071 0.526144 C 7.467502 6.884186 5.168187 0.246801 C 7.039084 7.979976 7.127381 0.188488 C 8.185212 8.712930 6.974104 -0.165641 C 8.913964 8.521197 5.822562 0.157392 C 10.086593 9.414333 5.453125 0.588376 C 6.102748 8.203260 8.298575 0.541803 C 1.122941 6.401212 4.531498 0.281643 C 1.397879 4.246037 5.121025 0.163191 C 0.216417 3.880773 4.448964 -0.177007 C 10.585678 4.925597 3.861402 0.162877 C 9.260674 4.667121 3.106807 0.587013 C 2.254715 3.167235 5.773434 0.588573 C 3.555427 4.698672 9.652522 0.497132 C 2.217173 5.319984 9.196621 0.526144 C 3.574198 5.250815 14.993637 0.246801 C 4.002616 4.155024 16.952831 0.188487 C 2.856488 3.422070 16.799554 -0.165641 C 2.127736 3.613803 15.648012 0.157392 C 0.955107 2.720667 15.278575 0.588376 C 4.938952 3.931740 18.124025 0.541803 C 9.918759 5.733788 14.356948 0.281643 C 9.643821 7.888964 14.946475 0.163191 C 10.825283 8.254227 14.274414 -0.177006 C 0.456022 7.209404 13.686852 0.162877 C 1.781026 7.467879 12.932257 0.587014 C 8.786985 8.967765 15.598884 0.588573 C 7.486273 7.436328 19.477972 0.497133 C 8.824527 6.815016 19.022071 0.526144 N 8.006337 1.533864 4.906830 -0.348876 N 9.864655 0.980508 6.229335 -0.340733 N 5.520850 0.108002 3.857472 -0.352461 N 3.674678 11.565869 5.179977 -0.310457 N 3.035363 10.601136 14.732280 -0.348876 N 1.177045 11.154492 16.054785 -0.340733 N 5.520850 12.026999 13.682922 -0.352462 N 7.367022 0.569132 15.005427 -0.310457 N 8.556213 7.601364 4.906830 -0.348876 N 6.697895 7.048008 6.229335 -0.340733 N 0.000000 6.175502 3.857472 -0.352461 N 1.846172 5.498369 5.179977 -0.310457 N 2.485487 4.533636 14.732280 -0.348876 N 4.343805 5.086992 16.054785 -0.340733 N 0.000000 5.959498 13.682922 -0.352462 N 9.195528 6.636632 15.005427 -0.310457 O 5.996747 3.202427 4.303547 -0.646562 O 6.106060 4.170800 6.321695 -0.546261 O 0.425105 1.401593 8.373248 -0.602434 O 10.128551 3.025256 9.100332 -0.565012 O 7.837399 11.716342 2.527106 -0.587522 O 7.759003 9.583010 3.197201 -0.574674 O 2.217173 9.608493 6.331520 -0.543887 O 3.675782 8.043078 5.686970 -0.618929 O 1.007003 10.743115 8.809498 -0.532515 O 1.917943 10.317177 10.817820 -0.570524 O 3.267239 12.065830 8.117787 -0.575786 O 4.276450 11.220021 9.913879 -0.563922 O 5.044953 8.932574 14.128997 -0.646562 O 4.935640 7.964201 16.147145 -0.546260 O 10.616595 10.733408 18.198698 -0.602434 O 0.913149 9.109745 18.925782 -0.565012 O 3.204301 0.418658 12.352556 -0.587522 O 3.282697 2.551990 13.022651 -0.574674 O 8.824527 2.526507 16.156970 -0.543887 O 7.365918 4.091922 15.512420 -0.618928 O 10.034697 1.391884 18.634948 -0.532514 O 9.123757 1.817823 0.992370 -0.570524 O 7.774461 0.069170 17.943237 -0.575785 O 6.765250 0.914979 0.088429 -0.563921 O 10.565803 9.269927 4.303547 -0.646562 O 10.456490 10.238300 6.321695 -0.546260 O 5.095745 7.469093 8.373248 -0.602435 O 6.433999 9.092756 9.100332 -0.565011 O 8.725151 5.648843 2.527106 -0.587522 O 8.803547 3.515510 3.197201 -0.574673 O 3.303677 3.540993 6.331520 -0.543887 O 1.845068 1.975578 5.686970 -0.618929 O 4.513847 4.675615 8.809498 -0.532514 O 3.602907 4.249677 10.817820 -0.570525 O 2.253611 5.998331 8.117787 -0.575785 O 1.244400 5.152521 9.913879 -0.563922 O 0.475897 2.865074 14.128997 -0.646562 O 0.585210 1.896701 16.147145 -0.546260 O 5.945955 4.665907 18.198698 -0.602434 O 4.607701 3.042244 18.925782 -0.565011 O 2.316549 6.486158 12.352556 -0.587522 O 2.238153 8.619491 13.022651 -0.574674 O 7.738023 8.594007 16.156970 -0.543887 O 9.196632 10.159422 15.512420 -0.618928 O 6.527853 7.459385 18.634948 -0.532514 O 7.438793 7.885323 0.992370 -0.570525 O 8.788089 6.136670 17.943237 -0.575785 O 9.797300 6.982479 0.088429 -0.563921 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 7.020644 1.936625 2.384833 1.855345 214.027035 0.57225503E+04 0.23246584E+06 25.468906 22.079539 1.757224 2.125092 0.997885 105.005749 288.635533 0.471971 0.319464 -1.253490 -0.007020 0.079549 -0.090271 0.120525 -0.119183 0.164770 -0.055185 0.203785 -0.807886 -0.319343 -0.021123 0.340465 28.953337 19.258972 3.416924 -2.926438 27.644571 3.849907 39.956468 0.000144 2 La 1.285364 11.915721 6.585606 1.756241 263.840286 0.71722504E+04 0.30848186E+06 29.256549 24.824254 1.498174 2.020343 0.999096 111.027057 314.709122 0.441981 0.322202 -1.249988 -0.006788 -0.006914 0.068965 0.069642 0.164695 0.021070 0.003268 -0.178267 0.414924 -0.257105 0.111424 0.145681 33.740116 36.644415 -6.997740 2.314813 40.571982 -0.942538 24.003950 0.000153 3 La 4.021056 10.198375 12.210283 1.855348 214.026422 0.57225292E+04 0.23246476E+06 25.468855 22.079496 1.757232 2.125094 0.997885 105.005618 288.635000 0.471971 0.319464 -1.253490 0.007019 -0.079549 -0.090270 0.120524 -0.119183 -0.164770 0.055184 0.203783 -0.807884 -0.319342 -0.021122 0.340464 28.953278 19.258933 3.416918 2.926425 27.644517 -3.849901 39.956383 0.000160 4 La 9.756336 0.219279 16.411056 1.756237 263.840856 0.71722715E+04 0.30848301E+06 29.256595 24.824295 1.498169 2.020341 0.999096 111.027174 314.709627 0.441981 0.322202 -1.249988 0.006790 0.006914 0.068965 0.069643 0.164695 -0.021068 -0.003269 -0.178268 0.414921 -0.257105 0.111425 0.145680 33.740165 36.644470 -6.997760 -2.314816 40.572027 0.942535 24.003997 0.000142 5 La 9.541906 8.004125 2.384833 1.855348 214.026373 0.57225283E+04 0.23246471E+06 25.468849 22.079493 1.757230 2.125094 0.997885 105.005625 288.635003 0.471971 0.319464 -1.253490 0.007020 0.079550 -0.090270 0.120525 0.119184 -0.164770 -0.055180 0.203785 -0.807883 -0.319341 -0.021124 0.340465 28.953269 19.258928 -3.416915 2.926425 27.644520 3.849899 39.956359 0.000159 6 La 4.235486 5.848221 6.585606 1.756239 263.840540 0.71722596E+04 0.30848236E+06 29.256567 24.824270 1.498174 2.020343 0.999096 111.027125 314.709377 0.441981 0.322202 -1.249988 0.006789 -0.006914 0.068966 0.069644 -0.164693 -0.021069 0.003268 -0.178271 0.414913 -0.257102 0.111424 0.145678 33.740136 36.644438 6.997744 -2.314815 40.572010 -0.942530 24.003959 0.000153 7 La 1.499794 4.130875 12.210283 1.855348 214.026542 0.57225327E+04 0.23246494E+06 25.468866 22.079504 1.757230 2.125094 0.997885 105.005615 288.635016 0.471971 0.319464 -1.253490 -0.007020 -0.079550 -0.090271 0.120525 0.119184 0.164771 0.055181 0.203785 -0.807882 -0.319341 -0.021123 0.340465 28.953291 19.258941 -3.416918 -2.926431 27.644529 -3.849906 39.956405 0.000159 8 La 6.806214 6.286779 16.411056 1.756236 263.841037 0.71722782E+04 0.30848337E+06 29.256606 24.824305 1.498171 2.020341 0.999096 111.027228 314.709811 0.441981 0.322202 -1.249988 -0.006788 0.006912 0.068966 0.069643 -0.164693 0.021069 -0.003269 -0.178271 0.414916 -0.257103 0.111424 0.145679 33.740177 36.644488 6.997758 2.314821 40.572051 0.942536 24.003991 0.000143 9 H 9.330237 0.151688 4.562939 0.077813 1.263985 0.91133330E+01 0.92661589E+02 1.949996 1.777776 -1.051806 2.370371 0.996798 3.732995 10.722833 0.463207 1.300493 -0.704317 0.014067 -0.038625 -0.033375 0.052950 -0.006070 -0.006467 0.008782 -0.002775 -0.001189 -0.008452 -0.005985 0.014437 2.033480 1.622213 -0.179614 -0.058580 2.436470 0.645352 2.041758 0.000001 10 H 8.101295 3.249753 7.624549 0.168927 1.009639 0.74247076E+01 0.71343421E+02 1.650551 1.587739 -1.229932 2.333588 0.996998 3.207215 8.802345 0.500635 1.273240 -0.711813 -0.014088 0.021597 0.029751 0.039371 -0.002251 -0.010909 0.007796 -0.011161 0.003382 -0.014448 -0.000549 0.014996 1.652528 1.555023 -0.231657 -0.108249 1.669880 0.332619 1.732681 0.000001 11 H 4.088742 1.211073 4.551148 0.080806 1.275931 0.88651269E+01 0.89140367E+02 1.928929 1.726588 -1.177426 2.314658 0.995581 3.660755 10.313650 0.483051 1.261025 -0.712770 -0.015869 0.052334 0.004839 0.054901 -0.007508 0.001558 -0.004019 -0.020101 -0.004342 -0.011826 -0.002610 0.014436 2.039433 1.807627 -0.490050 -0.111045 2.849475 0.074772 1.461196 0.000001 12 H 5.604767 9.069699 4.405732 0.154633 1.066305 0.79267071E+01 0.78332971E+02 1.776477 1.688314 -1.446295 2.221073 0.993361 3.572944 10.331389 0.459631 1.348481 -0.693519 0.011233 -0.032216 -0.007075 0.034844 -0.006810 0.002488 0.007191 -0.014804 -0.004367 -0.012009 -0.001242 0.013250 1.805237 1.683884 -0.299037 -0.089312 2.289458 -0.058270 1.442369 0.000001 13 H 1.711464 11.983313 14.388389 0.077813 1.263986 0.91133416E+01 0.92661689E+02 1.949997 1.777776 -1.051806 2.370371 0.996798 3.732995 10.722830 0.463208 1.300492 -0.704317 -0.014067 0.038625 -0.033375 0.052950 -0.006070 0.006467 -0.008782 -0.002775 -0.001189 -0.008452 -0.005985 0.014437 2.033481 1.622212 -0.179613 0.058579 2.436472 -0.645352 2.041757 0.000001 14 H 2.940405 8.885247 17.449999 0.168927 1.009637 0.74246868E+01 0.71343134E+02 1.650545 1.587734 -1.229930 2.333589 0.996998 3.207208 8.802306 0.500637 1.273236 -0.711814 0.014088 -0.021597 0.029751 0.039371 -0.002251 0.010909 -0.007796 -0.011161 0.003383 -0.014448 -0.000549 0.014996 1.652522 1.555018 -0.231656 0.108249 1.669874 -0.332617 1.732675 0.000001 15 H 6.952958 10.923927 14.376598 0.080807 1.275928 0.88651020E+01 0.89140029E+02 1.928924 1.726584 -1.177423 2.314660 0.995581 3.660747 10.313613 0.483052 1.261023 -0.712770 0.015869 -0.052334 0.004839 0.054901 -0.007508 -0.001558 0.004019 -0.020101 -0.004342 -0.011826 -0.002610 0.014436 2.039427 1.807622 -0.490047 0.111044 2.849466 -0.074772 1.461193 0.000001 16 H 5.436933 3.065301 14.231182 0.154633 1.066305 0.79267060E+01 0.78332964E+02 1.776477 1.688314 -1.446295 2.221073 0.993361 3.572945 10.331395 0.459631 1.348482 -0.693519 -0.011233 0.032216 -0.007075 0.034844 -0.006810 -0.002488 -0.007191 -0.014804 -0.004367 -0.012009 -0.001242 0.013250 1.805237 1.683884 -0.299037 0.089312 2.289458 0.058270 1.442369 0.000000 17 H 7.232314 6.219188 4.562939 0.077813 1.263986 0.91133429E+01 0.92661712E+02 1.949997 1.777777 -1.051807 2.370370 0.996798 3.732996 10.722836 0.463207 1.300493 -0.704317 -0.014067 -0.038625 -0.033375 0.052950 0.006070 0.006467 0.008782 -0.002775 -0.001189 -0.008452 -0.005985 0.014437 2.033482 1.622213 0.179613 0.058579 2.436473 0.645352 2.041759 0.000001 18 H 8.461255 9.317253 7.624549 0.168927 1.009639 0.74247048E+01 0.71343394E+02 1.650551 1.587740 -1.229931 2.333589 0.996998 3.207214 8.802345 0.500635 1.273241 -0.711813 0.014088 0.021597 0.029751 0.039371 0.002251 0.010909 0.007796 -0.011161 0.003383 -0.014447 -0.000549 0.014996 1.652528 1.555024 0.231657 0.108249 1.669880 0.332619 1.732681 0.000001 19 H 1.432108 7.278573 4.551148 0.080807 1.275932 0.88651289E+01 0.89140365E+02 1.928926 1.726586 -1.177427 2.314658 0.995581 3.660752 10.313630 0.483052 1.261022 -0.712770 0.015869 0.052334 0.004839 0.054901 0.007508 -0.001558 -0.004019 -0.020101 -0.004342 -0.011826 -0.002610 0.014436 2.039430 1.807625 0.490048 0.111044 2.849471 0.074772 1.461195 0.000001 20 H 10.957783 3.002199 4.405732 0.154633 1.066306 0.79267115E+01 0.78333046E+02 1.776479 1.688316 -1.446295 2.221073 0.993361 3.572947 10.331409 0.459630 1.348484 -0.693519 -0.011233 -0.032216 -0.007075 0.034844 0.006810 -0.002488 0.007191 -0.014804 -0.004367 -0.012009 -0.001242 0.013250 1.805239 1.683886 0.299038 0.089312 2.289461 -0.058270 1.442371 0.000000 21 H 3.809387 5.915813 14.388389 0.077814 1.263985 0.91133310E+01 0.92661555E+02 1.949995 1.777775 -1.051806 2.370371 0.996798 3.732993 10.722823 0.463208 1.300492 -0.704317 0.014068 0.038625 -0.033375 0.052950 0.006070 -0.006467 -0.008782 -0.002775 -0.001189 -0.008452 -0.005985 0.014437 2.033479 1.622212 0.179613 -0.058579 2.436470 -0.645351 2.041756 0.000001 22 H 2.580445 2.817747 17.449999 0.168927 1.009639 0.74247078E+01 0.71343415E+02 1.650550 1.587739 -1.229931 2.333588 0.996998 3.207214 8.802339 0.500635 1.273239 -0.711813 -0.014088 -0.021597 0.029751 0.039371 0.002251 -0.010909 -0.007796 -0.011161 0.003383 -0.014448 -0.000549 0.014996 1.652527 1.555023 0.231657 -0.108249 1.669879 -0.332618 1.732680 0.000001 23 H 9.609592 4.856427 14.376598 0.080807 1.275933 0.88651414E+01 0.89140542E+02 1.928930 1.726589 -1.177428 2.314657 0.995581 3.660756 10.313652 0.483051 1.261024 -0.712770 -0.015869 -0.052334 0.004839 0.054901 0.007508 0.001558 0.004019 -0.020101 -0.004342 -0.011826 -0.002610 0.014436 2.039434 1.807628 0.490050 -0.111045 2.849476 -0.074772 1.461197 0.000001 24 H 0.083917 9.132801 14.231182 0.154633 1.066305 0.79266999E+01 0.78332886E+02 1.776476 1.688314 -1.446295 2.221074 0.993361 3.572943 10.331387 0.459631 1.348482 -0.693519 0.011233 0.032216 -0.007075 0.034844 0.006810 0.002488 -0.007191 -0.014804 -0.004367 -0.012009 -0.001242 0.013250 1.805237 1.683883 0.299037 -0.089312 2.289458 0.058270 1.442369 0.000000 25 C 9.095048 0.816685 5.168187 0.246802 22.928714 0.27722801E+03 0.58822518E+04 7.208981 5.705006 0.130103 2.082849 0.999717 24.494003 69.097846 0.655682 0.440257 -1.039141 -0.019381 0.029079 0.034934 0.049413 0.052428 -0.073698 -0.031879 -0.052395 0.003336 -0.092010 -0.013445 0.105455 7.964395 7.893687 -1.688478 2.080423 8.212601 1.934693 7.786896 -0.000000 26 C 9.523466 1.912476 7.127381 0.188488 29.731266 0.36185861E+03 0.81094269E+04 8.528480 6.477573 -0.019605 2.025773 0.999354 24.990166 69.682488 0.628547 0.434828 -1.054879 -0.034363 -0.039082 -0.047593 0.070521 0.045253 -0.056324 -0.045438 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34.160304 0.56785083E+03 0.13857666E+05 8.292813 7.366154 0.378960 2.137720 0.998507 29.204127 77.690354 0.700441 0.358326 -1.137971 -0.015923 -0.016630 0.067987 0.071780 -0.089639 0.000061 0.002624 0.013208 0.182181 -0.120266 0.058286 0.061980 8.731251 7.856349 -0.068444 1.335333 7.267884 -1.629280 11.069520 -0.000002 134 O 0.585210 1.896701 16.147145 -0.546260 39.369191 0.55160232E+03 0.13321363E+05 9.204020 7.295433 0.352570 2.177610 0.996083 27.170474 71.160953 0.700933 0.361832 -1.138821 0.001354 0.049051 0.012833 0.050720 -0.043105 -0.059603 -0.023358 -0.031772 0.019790 -0.090046 0.032375 0.057671 10.685138 10.696238 4.380009 -3.206527 12.553416 -4.142830 8.805761 -0.000005 135 O 5.945955 4.665907 18.198698 -0.602434 37.504569 0.57912219E+03 0.14195265E+05 8.880299 7.482601 0.300047 2.122872 0.998077 28.718352 76.442317 0.689234 0.362549 -1.135209 -0.031794 -0.038364 0.050790 0.071149 0.017891 -0.058261 0.054570 -0.003713 -0.230866 -0.121751 0.056413 0.065338 9.716964 12.262260 4.806483 1.665313 9.845659 0.565804 7.042973 -0.000009 136 O 4.607701 3.042244 18.925782 -0.565011 29.121167 0.44809460E+03 0.10277317E+05 7.301063 6.408304 0.678783 2.233622 0.999742 27.899369 71.289862 0.777049 0.343675 -1.153171 0.026824 0.018298 -0.038079 0.050044 -0.031533 -0.091382 -0.011820 -0.115435 -0.154545 -0.137699 0.044648 0.093051 7.617199 5.807121 0.459078 0.040812 8.030853 -3.492064 9.013622 -0.000010 137 O 2.316549 6.486158 12.352556 -0.587522 39.309101 0.58516634E+03 0.14371265E+05 9.208908 7.541512 0.220978 2.109380 0.997321 28.340171 75.347243 0.684261 0.364476 -1.134450 0.019894 0.060432 -0.020723 0.066912 -0.070189 0.049964 0.016522 -0.069661 0.120849 -0.115409 0.046017 0.069392 10.431625 7.412590 -2.924168 -2.358138 13.797918 4.030215 10.084368 -0.000017 138 O 2.238153 8.619491 13.022651 -0.574674 42.532550 0.61830791E+03 0.15369703E+05 9.686053 7.763863 0.198752 2.115898 0.995767 27.909113 74.238311 0.674005 0.365580 -1.135516 -0.038051 -0.036061 -0.011332 0.053635 0.008586 0.061975 -0.014173 -0.065653 0.065540 -0.083127 0.022366 0.060760 11.020517 8.733632 5.012654 -0.483190 16.805368 -0.154125 7.522552 -0.000012 139 O 7.738023 8.594007 16.156970 -0.543887 37.742579 0.56332594E+03 0.13700035E+05 8.985604 7.413732 0.257026 2.137915 0.996741 27.521974 72.746657 0.688334 0.365886 -1.133679 0.014215 0.065295 0.030590 0.073493 0.039742 0.024755 -0.038741 0.108328 0.111358 -0.100261 0.039132 0.061129 10.085138 14.026210 2.511745 -3.288627 8.805794 -1.466493 7.423411 -0.000019 140 O 9.196632 10.159422 15.512420 -0.618928 40.493454 0.58896755E+03 0.14475825E+05 9.344634 7.524599 0.254244 2.119792 0.995498 28.464991 75.499879 0.691270 0.360501 -1.138525 -0.048244 -0.064258 0.025332 0.084251 0.022672 0.042747 -0.020784 -0.051170 0.062298 -0.069460 0.023206 0.046254 10.657932 8.196487 1.596769 0.065532 17.859051 1.156862 5.918259 -0.000015 141 O 6.527853 7.459385 18.634948 -0.532514 34.517256 0.50888279E+03 0.12077481E+05 8.432119 7.010511 0.226520 2.123239 0.996990 27.489203 72.012124 0.712582 0.362170 -1.135444 0.005392 0.025327 0.058606 0.064072 0.057812 0.073732 -0.039462 -0.080186 0.078535 -0.128620 0.057233 0.071387 9.433239 9.888127 0.205235 4.864279 6.083913 0.640511 12.327678 -0.000029 142 O 7.438793 7.885323 0.992370 -0.570525 36.186827 0.50108888E+03 0.11829577E+05 8.645254 6.889973 0.537825 2.213560 0.998707 27.665512 71.941170 0.730298 0.355264 -1.142575 -0.070098 -0.015608 -0.063110 0.095604 0.038750 0.021915 -0.011377 -0.135895 0.144872 -0.106131 0.047652 0.058478 10.095309 5.957644 -0.274741 0.847184 7.352266 4.061976 16.976019 -0.000036 143 O 8.788089 6.136670 17.943237 -0.575785 35.064438 0.54325353E+03 0.13084160E+05 8.464870 7.208846 0.376706 2.162500 0.997608 27.954161 73.376702 0.708929 0.358724 -1.140028 0.044413 -0.009987 0.067808 0.081671 0.061642 0.027443 0.001193 -0.121780 0.130107 -0.112319 0.041640 0.070679 9.306227 6.496237 0.495193 0.766794 7.792340 3.762816 13.630104 -0.000040 144 O 9.797300 6.982479 0.088429 -0.563921 31.749649 0.49066048E+03 0.11557159E+05 7.935530 6.869491 0.415132 2.175165 0.998151 27.746755 72.778279 0.721003 0.360661 -1.134877 -0.005670 -0.045935 -0.094639 0.105351 0.060576 0.031694 -0.041447 -0.067329 0.060695 -0.099358 0.028990 0.070368 8.492328 8.920178 0.964865 3.090815 5.671673 0.852501 10.885134 -0.000036 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000081 The total net atomic charge of the unit cell is 0.000000 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= 76764 The rms potential error without charges in kcal/mol is= 10.81592 The rms potential error with partial charges in kcal/mol is= 3.10262 The RRMSE value at monopole order= 0.28686 The rms potential error with partial charges and cloud penetration in kcal/mol is= 3.08896 The RRMSE value at monopole order with cloud penetration is= 0.28559 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.65660 The RRMSE value at dipole order= 0.06071 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.63935 The RRMSE value at dipole order with cloud penetration= 0.05911 ****************************************************** 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.