56 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 9.106000 0.000000 0.000000 }, { -3.974372 8.192900 0.000000 }, { 2.565793 4.096416 13.619918 }] Gd 4.138014 10.241092 13.364408 2.057324 Gd 4.138024 10.241107 7.065469 2.057323 Gd 3.559407 2.048224 0.255510 2.057323 Gd 3.559397 2.048209 6.554449 2.057322 H 2.580898 5.341739 12.884442 0.135146 H 9.669505 6.947547 12.884442 0.133834 H 2.734855 5.587539 7.545435 0.135146 H 0.409564 6.701773 7.545435 0.133834 H 5.116523 6.947577 0.735476 0.135146 H -1.972084 5.341769 0.735476 0.133833 H 4.962566 6.701777 6.074483 0.135146 H 7.287857 5.587543 6.074483 0.133833 C 3.002921 7.417000 12.827511 0.703796 C 2.213063 6.167583 12.743612 -0.178325 C 9.247482 4.872286 12.827511 0.702518 C 10.037340 6.121703 12.743612 -0.174560 C 1.051884 4.302073 7.602366 0.703796 C 1.831277 5.558044 7.686265 -0.178324 C 2.092535 7.987239 7.602366 0.702518 C 1.313141 6.731267 7.686265 -0.174560 C 4.694500 4.872316 0.792407 0.703796 C 5.484358 6.121733 0.876306 -0.178325 C -1.550061 7.417030 0.792407 0.702517 C -2.339919 6.167613 0.876306 -0.174560 C 6.645537 7.987243 6.017552 0.703796 C 5.866144 6.731272 5.933653 -0.178325 C 5.604886 4.302077 6.017552 0.702518 C 6.384280 5.558049 5.933653 -0.174560 C 4.790730 9.832274 10.214938 0.530824 C 3.485309 10.649925 10.214938 0.530889 C 2.906691 2.457042 3.404979 0.530823 C 4.212112 1.639391 3.404979 0.530889 O 4.204981 7.290337 13.173185 -0.739224 O 2.515503 8.543607 12.588345 -0.614706 O 5.211251 9.451383 11.327686 -0.601786 O 8.045420 4.998947 13.173185 -0.739174 O 5.760528 11.938581 12.588345 -0.613883 O 3.064784 11.030810 11.327686 -0.601813 O 1.690493 3.275831 7.256692 -0.739225 O 8.931511 4.248900 7.841532 -0.614706 O 5.316966 9.620162 9.102191 -0.601787 O 1.453927 9.013483 7.256692 -0.739174 O 3.318907 8.040411 7.841532 -0.613884 O 2.959076 10.862042 9.102191 -0.601812 O 3.492440 4.998979 0.446733 -0.739225 O 5.181918 3.745709 1.031573 -0.614706 O 2.486170 2.837933 2.292232 -0.601786 O -0.347999 7.290369 0.446733 -0.739174 O 1.936893 0.350735 1.031573 -0.613884 O 4.632637 1.258506 2.292232 -0.601812 O 6.006928 9.013485 6.363226 -0.739225 O -1.234090 8.040416 5.778386 -0.614707 O 2.380455 2.669154 4.517727 -0.601787 O 6.243494 3.275833 6.363226 -0.739174 O 4.378514 4.248905 5.778386 -0.613884 O 4.738345 1.427274 4.517727 -0.601812 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 Gd 4.138014 10.241092 13.364408 2.057324 130.273748 0.30922733E+04 0.10609005E+06 17.223051 15.288215 1.991173 2.356781 0.998325 77.806499 187.106036 0.629858 0.283444 -1.311156 0.000145 0.000489 0.024657 0.024662 -0.039552 -0.000063 -0.000193 -0.167591 0.083239 -0.106534 0.027746 0.078788 18.931369 19.932342 -1.723566 -0.000183 19.817957 0.000123 17.043807 0.000026 2 Gd 4.138024 10.241107 7.065469 2.057323 130.273932 0.30922785E+04 0.10609028E+06 17.223073 15.288232 1.991159 2.356777 0.998325 77.806520 187.106165 0.629857 0.283444 -1.311155 -0.000376 -0.000344 -0.024657 0.024662 0.041328 -0.000146 -0.000142 0.165870 0.083241 -0.106536 0.027747 0.078789 18.931394 21.193438 -1.111824 0.000184 18.556919 -0.000109 17.043825 0.000025 3 Gd 3.559407 2.048224 0.255510 2.057323 130.273929 0.30922789E+04 0.10609029E+06 17.223071 15.288232 1.991166 2.356779 0.998325 77.806530 187.106182 0.629857 0.283444 -1.311155 -0.000146 -0.000489 -0.024657 0.024662 -0.039552 -0.000063 -0.000193 -0.167591 0.083239 -0.106534 0.027746 0.078788 18.931390 19.932362 -1.723565 -0.000183 19.817981 0.000124 17.043828 0.000025 4 Gd 3.559397 2.048209 6.554449 2.057322 130.274029 0.30922814E+04 0.10609040E+06 17.223083 15.288241 1.991154 2.356775 0.998325 77.806538 187.106245 0.629857 0.283444 -1.311155 0.000376 0.000344 0.024656 0.024662 0.041328 -0.000146 -0.000141 0.165869 0.083241 -0.106535 0.027747 0.078789 18.931406 21.193451 -1.111822 0.000186 18.556931 -0.000110 17.043835 0.000025 5 H 2.580898 5.341739 12.884442 0.135146 1.055140 0.78563562E+01 0.76742578E+02 1.698895 1.626164 -1.330233 2.257400 0.995190 3.503925 9.769647 0.496766 1.262231 -0.711711 -0.002520 -0.031640 0.011536 0.033772 -0.001266 0.000546 -0.001204 -0.016064 -0.013625 -0.006008 -0.004497 0.010505 1.720843 1.728019 -0.271559 0.095236 2.090392 -0.122549 1.344120 0.000009 6 H 9.669505 6.947547 12.884442 0.133834 1.062279 0.79252915E+01 0.77621985E+02 1.710171 1.636126 -1.349080 2.249149 0.994921 3.518197 9.837698 0.493727 1.266629 -0.710756 0.002216 0.031710 0.011769 0.033896 -0.001175 -0.000529 0.001170 -0.015941 -0.013773 -0.005919 -0.004530 0.010449 1.732524 1.739512 -0.274876 -0.096361 2.106718 0.124057 1.351341 0.000009 7 H 2.734855 5.587539 7.545435 0.135146 1.055141 0.78563714E+01 0.76742758E+02 1.698897 1.626166 -1.330232 2.257400 0.995190 3.503925 9.769647 0.496766 1.262231 -0.711711 0.027368 0.016077 -0.011536 0.033772 0.005524 -0.001322 -0.000034 0.011932 -0.013625 -0.006008 -0.004497 0.010505 1.720845 2.234642 -0.025798 -0.151827 1.583772 0.032199 1.344121 0.000009 8 H 0.409564 6.701773 7.545435 0.133834 1.062279 0.79252933E+01 0.77622016E+02 1.710172 1.636126 -1.349080 2.249149 0.994921 3.518198 9.837705 0.493727 1.266630 -0.710755 -0.027563 -0.015834 -0.011769 0.033896 0.005532 0.001284 0.000034 0.011714 -0.013773 -0.005919 -0.004530 0.010449 1.732525 2.252651 -0.025954 0.153675 1.593581 -0.032553 1.351342 0.000009 9 H 5.116523 6.947577 0.735476 0.135146 1.055139 0.78563483E+01 0.76742481E+02 1.698894 1.626163 -1.330231 2.257400 0.995190 3.503923 9.769640 0.496766 1.262231 -0.711711 0.002520 0.031641 -0.011536 0.033772 -0.001266 0.000546 -0.001204 -0.016064 -0.013625 -0.006008 -0.004497 0.010505 1.720843 1.728018 -0.271559 0.095236 2.090391 -0.122549 1.344119 0.000009 10 H -1.972084 5.341769 0.735476 0.133833 1.062281 0.79253077E+01 0.77622186E+02 1.710173 1.636128 -1.349081 2.249148 0.994921 3.518201 9.837713 0.493727 1.266629 -0.710755 -0.002216 -0.031710 -0.011769 0.033896 -0.001175 -0.000529 0.001170 -0.015941 -0.013773 -0.005919 -0.004530 0.010449 1.732526 1.739514 -0.274876 -0.096362 2.106721 0.124057 1.351343 0.000009 11 H 4.962566 6.701777 6.074483 0.135146 1.055142 0.78563741E+01 0.76742800E+02 1.698898 1.626166 -1.330232 2.257400 0.995190 3.503926 9.769654 0.496766 1.262232 -0.711711 -0.027368 -0.016077 0.011536 0.033772 0.005524 -0.001322 -0.000034 0.011932 -0.013625 -0.006008 -0.004497 0.010505 1.720846 2.234644 -0.025798 -0.151827 1.583773 0.032199 1.344121 0.000010 12 H 7.287857 5.587543 6.074483 0.133833 1.062279 0.79252874E+01 0.77621944E+02 1.710172 1.636126 -1.349079 2.249150 0.994921 3.518197 9.837702 0.493727 1.266630 -0.710755 0.027564 0.015834 0.011769 0.033896 0.005532 0.001284 0.000034 0.011714 -0.013773 -0.005919 -0.004530 0.010449 1.732524 2.252650 -0.025954 0.153675 1.593581 -0.032553 1.351342 0.000009 13 C 3.002921 7.417000 12.827511 0.703796 21.481704 0.21935019E+03 0.44060184E+04 7.219000 5.320749 -0.086118 2.053892 0.999330 20.906098 58.088704 0.630027 0.483993 -1.011032 0.034593 0.031475 -0.007109 0.047307 -0.010720 -0.037958 -0.005472 0.045927 0.321630 -0.080080 -0.036927 0.117007 8.422736 10.288687 1.733066 1.420040 10.466604 -0.794200 4.512915 0.000010 14 C 2.213063 6.167583 12.743612 -0.178325 34.323915 0.40612656E+03 0.93929835E+04 9.223155 6.738448 0.080736 2.014689 0.999165 28.784540 82.252542 0.631647 0.419266 -1.061693 -0.007776 0.001918 -0.003837 0.008881 -0.012899 -0.010984 0.000452 -0.005014 0.266997 -0.058102 -0.031795 0.089897 10.975391 16.053825 4.990193 0.450160 11.974103 -0.134711 4.898245 0.000013 15 C 9.247482 4.872286 12.827511 0.702518 21.496097 0.21951311E+03 0.44100644E+04 7.222490 5.322869 -0.088421 2.053073 0.999405 20.913047 58.111177 0.629882 0.484019 -1.011028 -0.034678 -0.031091 -0.006940 0.047089 -0.010836 0.037842 0.005721 0.046383 0.321924 -0.080416 -0.036644 0.117060 8.427381 10.290508 1.735634 -1.420019 10.477034 0.794964 4.514602 0.000010 16 C 10.037340 6.121703 12.743612 -0.174560 34.161128 0.40385613E+03 0.93263576E+04 9.185518 6.711846 0.089643 2.018053 0.999202 28.720878 81.978921 0.634063 0.418301 -1.062423 0.009178 -0.000920 -0.003616 0.009907 -0.013230 0.011116 -0.000335 -0.006351 0.261180 -0.057645 -0.030349 0.087994 10.928484 15.970579 4.958129 -0.448139 11.935620 0.136543 4.879252 0.000013 17 C 1.051884 4.302073 7.602366 0.703796 21.481703 0.21935009E+03 0.44060157E+04 7.218998 5.320747 -0.086117 2.053892 0.999330 20.906092 58.088676 0.630027 0.483993 -1.011032 -0.013221 -0.044862 0.007109 0.047306 -0.024671 0.011644 -0.036540 -0.011590 0.321630 -0.080080 -0.036927 0.117007 8.422736 9.071589 1.142659 -1.334346 11.683704 0.931011 4.512913 0.000010 18 C 1.831277 5.558044 7.686265 -0.178324 34.323934 0.40612649E+03 0.93929815E+04 9.223157 6.738447 0.080738 2.014690 0.999165 28.784535 82.252522 0.631647 0.419266 -1.061693 -0.005120 0.006159 0.003837 0.008881 -0.006015 0.005201 -0.009685 0.023366 0.266997 -0.058102 -0.031795 0.089897 10.975396 8.832062 1.486925 -0.317678 19.195880 0.346225 4.898245 0.000012 19 C 2.092535 7.987239 7.602366 0.702518 21.496118 0.21951340E+03 0.44100719E+04 7.222496 5.322874 -0.088430 2.053070 0.999405 20.913056 58.111219 0.629882 0.484019 -1.011028 0.012838 0.044771 0.006940 0.047089 -0.024922 -0.011370 0.036545 -0.011690 0.321923 -0.080416 -0.036644 0.117060 8.427389 9.078376 1.147628 1.335027 11.689187 -0.930660 4.514605 0.000010 20 C 1.313141 6.731267 7.686265 -0.174560 34.161138 0.40385620E+03 0.93263599E+04 9.185522 6.711847 0.089643 2.018053 0.999202 28.720880 81.978942 0.634062 0.418301 -1.062423 0.004834 -0.007856 0.003615 0.009907 -0.005696 -0.005153 0.009856 0.024714 0.261180 -0.057645 -0.030349 0.087993 10.928489 8.810235 1.484648 0.318444 19.095979 -0.343606 4.879254 0.000013 21 C 4.694500 4.872316 0.792407 0.703796 21.481698 0.21935013E+03 0.44060166E+04 7.218998 5.320748 -0.086117 2.053892 0.999330 20.906094 58.088688 0.630027 0.483993 -1.011032 -0.034593 -0.031475 0.007109 0.047307 -0.010720 -0.037958 -0.005472 0.045927 0.321630 -0.080080 -0.036927 0.117007 8.422734 10.288685 1.733067 1.420039 10.466602 -0.794200 4.512914 0.000010 22 C 5.484358 6.121733 0.876306 -0.178325 34.323902 0.40612638E+03 0.93929782E+04 9.223153 6.738446 0.080737 2.014689 0.999165 28.784532 82.252509 0.631647 0.419266 -1.061693 0.007776 -0.001918 0.003837 0.008881 -0.012899 -0.010984 0.000452 -0.005014 0.266997 -0.058102 -0.031795 0.089897 10.975388 16.053821 4.990192 0.450160 11.974099 -0.134711 4.898244 0.000014 23 C -1.550061 7.417030 0.792407 0.702517 21.496105 0.21951320E+03 0.44100670E+04 7.222494 5.322872 -0.088424 2.053072 0.999405 20.913055 58.111217 0.629882 0.484019 -1.011028 0.034678 0.031091 0.006940 0.047089 -0.010836 0.037842 0.005721 0.046383 0.321924 -0.080416 -0.036644 0.117060 8.427386 10.290513 1.735636 -1.420019 10.477041 0.794964 4.514604 0.000010 24 C -2.339919 6.167613 0.876306 -0.174560 34.161135 0.40385620E+03 0.93263599E+04 9.185521 6.711847 0.089641 2.018052 0.999202 28.720882 81.978947 0.634063 0.418301 -1.062423 -0.009178 0.000920 0.003615 0.009907 -0.013230 0.011116 -0.000335 -0.006351 0.261180 -0.057645 -0.030349 0.087994 10.928487 15.970582 4.958131 -0.448139 11.935626 0.136543 4.879253 0.000012 25 C 6.645537 7.987243 6.017552 0.703796 21.481708 0.21935013E+03 0.44060171E+04 7.219002 5.320749 -0.086119 2.053892 0.999330 20.906098 58.088714 0.630027 0.483993 -1.011032 0.013221 0.044862 -0.007109 0.047307 -0.024671 0.011644 -0.036540 -0.011590 0.321630 -0.080080 -0.036927 0.117007 8.422740 9.071594 1.142661 -1.334347 11.683710 0.931011 4.512915 0.000010 26 C 5.866144 6.731272 5.933653 -0.178325 34.323954 0.40612670E+03 0.93929882E+04 9.223163 6.738450 0.080735 2.014689 0.999165 28.784542 82.252567 0.631646 0.419266 -1.061693 0.005120 -0.006159 -0.003837 0.008881 -0.006015 0.005201 -0.009685 0.023366 0.266996 -0.058102 -0.031795 0.089897 10.975404 8.832067 1.486928 -0.317678 19.195896 0.346225 4.898248 0.000012 27 C 5.604886 4.302077 6.017552 0.702518 21.496117 0.21951339E+03 0.44100715E+04 7.222496 5.322873 -0.088429 2.053070 0.999405 20.913055 58.111212 0.629882 0.484019 -1.011028 -0.012838 -0.044771 -0.006940 0.047089 -0.024922 -0.011369 0.036545 -0.011690 0.321923 -0.080416 -0.036644 0.117060 8.427389 9.078374 1.147629 1.335026 11.689188 -0.930660 4.514605 0.000010 28 C 6.384280 5.558049 5.933653 -0.174560 34.161145 0.40385626E+03 0.93263618E+04 9.185523 6.711848 0.089643 2.018053 0.999202 28.720882 81.978951 0.634062 0.418301 -1.062423 -0.004834 0.007856 -0.003615 0.009907 -0.005696 -0.005153 0.009855 0.024714 0.261179 -0.057645 -0.030348 0.087993 10.928491 8.810235 1.484648 0.318444 19.095984 -0.343606 4.879254 0.000013 29 C 4.790730 9.832274 10.214938 0.530824 23.278836 0.26326774E+03 0.55169830E+04 7.409309 5.735803 0.013281 2.060057 0.999324 22.830416 64.105408 0.623706 0.468621 -1.022559 0.128452 -0.080456 -0.000000 0.151569 0.112517 0.013100 0.020914 -0.109164 -0.293011 -0.099895 -0.076222 0.176117 8.343894 6.609017 -1.440080 -0.337030 5.211853 -0.538080 13.210812 0.000006 30 C 3.485309 10.649925 10.214938 0.530889 23.281511 0.26330401E+03 0.55179088E+04 7.409813 5.736172 0.019961 2.061856 0.999306 22.831455 64.108360 0.623693 0.468617 -1.022565 -0.128522 0.080500 0.000000 0.151651 0.111753 -0.013148 -0.020991 -0.108422 -0.293303 -0.100014 -0.075324 0.175338 8.344491 6.609348 -1.440153 0.337125 5.212111 0.538235 13.212014 0.000007 31 C 2.906691 2.457042 3.404979 0.530823 23.278839 0.26326777E+03 0.55169841E+04 7.409311 5.735804 0.013280 2.060057 0.999324 22.830421 64.105436 0.623706 0.468621 -1.022558 -0.128452 0.080456 -0.000000 0.151569 0.112517 0.013100 0.020914 -0.109164 -0.293010 -0.099895 -0.076222 0.176117 8.343896 6.609018 -1.440080 -0.337027 5.211855 -0.538082 13.210816 0.000007 32 C 4.212112 1.639391 3.404979 0.530889 23.281510 0.26330400E+03 0.55179085E+04 7.409814 5.736172 0.019961 2.061857 0.999306 22.831455 64.108366 0.623693 0.468617 -1.022565 0.128522 -0.080500 -0.000000 0.151651 0.111753 -0.013148 -0.020991 -0.108422 -0.293303 -0.100014 -0.075324 0.175338 8.344492 6.609348 -1.440153 0.337122 5.212112 0.538237 13.212015 0.000007 33 O 4.204981 7.290337 13.173185 -0.739224 49.502271 0.71816185E+03 0.18568931E+05 10.706122 8.320952 0.124920 2.038726 0.997994 31.002969 84.647124 0.655219 0.361539 -1.136451 -0.073184 0.030664 -0.009062 0.079864 0.012969 -0.007481 -0.009943 0.125098 0.271690 -0.109579 0.017626 0.091952 12.492324 19.722644 -1.113770 4.994783 9.124539 -1.448461 8.629790 0.000003 34 O 2.515503 8.543607 12.588345 -0.614706 33.240875 0.51565433E+03 0.12227923E+05 8.083640 6.949060 0.691796 2.267605 0.998145 27.701559 71.562644 0.735508 0.351176 -1.148981 -0.041289 -0.035542 -0.060812 0.081647 -0.060705 -0.032801 -0.028866 -0.071655 0.120491 -0.103376 0.043162 0.060214 8.746657 7.096953 -1.036926 0.199766 13.264736 -1.769682 5.878281 0.000008 35 O 5.211251 9.451383 11.327686 -0.601786 38.803759 0.57478793E+03 0.14073774E+05 9.123315 7.468761 0.255015 2.106114 0.998088 28.858154 76.972500 0.687357 0.363932 -1.133227 0.046709 -0.015045 -0.091287 0.103641 0.098966 0.039892 -0.015328 -0.069647 0.091951 -0.130890 0.039200 0.091690 10.300403 6.853117 -0.734675 2.284789 7.087678 -2.356342 16.960414 0.000002 36 O 8.045420 4.998947 13.173185 -0.739174 49.522312 0.71864954E+03 0.18585329E+05 10.709640 8.324968 0.121765 2.037805 0.997996 31.009860 84.684009 0.654898 0.361642 -1.136330 0.073090 -0.030690 -0.009301 0.079816 0.012924 0.007232 0.009922 0.125527 0.273239 -0.110037 0.017633 0.092404 12.494982 19.723783 -1.114272 -4.995856 9.128214 1.449206 8.632948 0.000004 37 O 5.760528 11.938581 12.588345 -0.613883 33.239933 0.51558437E+03 0.12226218E+05 8.085134 6.949686 0.689850 2.266978 0.998182 27.695974 71.555136 0.735278 0.351287 -1.148855 0.040452 0.036209 -0.060243 0.081097 -0.061300 0.032510 0.029081 -0.072059 0.119042 -0.103686 0.043110 0.060576 8.748747 7.098368 -1.038275 -0.200387 13.268538 1.770689 5.879336 0.000007 38 O 3.064784 11.030810 11.327686 -0.601813 38.792246 0.57458820E+03 0.14067506E+05 9.120991 7.467048 0.255334 2.106122 0.998083 28.855683 76.959359 0.687501 0.363892 -1.133271 -0.046583 0.015073 -0.091402 0.103689 0.099285 -0.040318 0.015263 -0.069702 0.091885 -0.131321 0.039198 0.092123 10.297612 6.851261 -0.734312 -2.284107 7.085843 2.355846 16.955733 0.000002 39 O 1.690493 3.275831 7.256692 -0.739225 49.502302 0.71816245E+03 0.18568949E+05 10.706127 8.320956 0.124932 2.038730 0.997994 31.002965 84.647116 0.655219 0.361539 -1.136451 -0.059530 0.052463 0.009062 0.079864 -0.041097 -0.005681 -0.011070 -0.097808 0.271691 -0.109579 0.017626 0.091953 12.492333 12.018158 -4.851219 -3.483224 16.829045 3.861746 8.629795 0.000003 40 O 8.931511 4.248900 7.841532 -0.614706 33.240868 0.51565408E+03 0.12227916E+05 8.083640 6.949059 0.691796 2.267605 0.998144 27.701556 71.562639 0.735508 0.351176 -1.148981 0.013957 0.052662 0.060812 0.081647 -0.009439 -0.011655 -0.042110 0.139709 0.120490 -0.103376 0.043163 0.060214 8.746657 12.904191 1.780167 -1.679418 7.457500 -0.592655 5.878280 0.000007 41 O 5.316966 9.620162 9.102191 -0.601787 38.803796 0.57478850E+03 0.14073792E+05 9.123321 7.468765 0.255014 2.106114 0.998088 28.858176 76.972582 0.687357 0.363932 -1.133227 0.033924 -0.035459 0.091287 0.103641 0.088611 -0.031204 0.029202 -0.112344 0.091957 -0.130893 0.039202 0.091690 10.300410 7.620002 -0.362664 -3.117274 6.320803 1.027247 16.960424 0.000003 42 O 1.453927 9.013483 7.256692 -0.739174 49.522329 0.71865000E+03 0.18585343E+05 10.709642 8.324970 0.121761 2.037803 0.997996 31.009865 84.684024 0.654898 0.361642 -1.136331 0.059514 -0.052366 0.009301 0.079816 -0.041293 0.005770 0.010838 -0.098003 0.273240 -0.110036 0.017632 0.092404 12.494984 12.021743 -4.850531 3.484362 16.830259 -3.862382 8.632949 0.000004 43 O 3.318907 8.040411 7.841532 -0.613884 33.239954 0.51558480E+03 0.12226231E+05 8.085139 6.949690 0.689847 2.266977 0.998182 27.695978 71.555162 0.735278 0.351287 -1.148855 -0.014923 -0.052199 0.060243 0.081097 -0.009648 0.011976 0.041943 0.140895 0.119040 -0.103686 0.043110 0.060576 8.748753 12.908606 1.780270 1.680595 7.458313 0.592536 5.879340 0.000007 44 O 2.959076 10.862042 9.102191 -0.601812 38.792174 0.57458682E+03 0.14067464E+05 9.120980 7.467039 0.255333 2.106122 0.998083 28.855660 76.959282 0.687501 0.363892 -1.133271 -0.033893 0.035333 0.091402 0.103689 0.088829 0.031330 -0.029613 -0.112806 0.091884 -0.131320 0.039198 0.092122 10.297599 7.617866 -0.362429 3.116527 6.319225 -1.026841 16.955707 0.000003 45 O 3.492440 4.998979 0.446733 -0.739225 49.502274 0.71816196E+03 0.18568934E+05 10.706122 8.320952 0.124920 2.038726 0.997994 31.002973 84.647134 0.655219 0.361539 -1.136451 0.073184 -0.030664 0.009063 0.079864 0.012969 -0.007481 -0.009943 0.125098 0.271689 -0.109579 0.017626 0.091952 12.492324 19.722644 -1.113769 4.994782 9.124539 -1.448461 8.629789 0.000004 46 O 5.181918 3.745709 1.031573 -0.614706 33.240878 0.51565441E+03 0.12227925E+05 8.083641 6.949061 0.691795 2.267604 0.998145 27.701558 71.562646 0.735508 0.351176 -1.148981 0.041289 0.035543 0.060812 0.081647 -0.060705 -0.032801 -0.028866 -0.071655 0.120491 -0.103376 0.043162 0.060214 8.746658 7.096954 -1.036925 0.199766 13.264738 -1.769682 5.878282 0.000007 47 O 2.486170 2.837933 2.292232 -0.601786 38.803786 0.57478830E+03 0.14073787E+05 9.123322 7.468766 0.255013 2.106113 0.998088 28.858164 76.972556 0.687356 0.363933 -1.133227 -0.046709 0.015045 0.091287 0.103641 0.098966 0.039893 -0.015328 -0.069647 0.091951 -0.130890 0.039200 0.091690 10.300410 6.853122 -0.734677 2.284792 7.087683 -2.356345 16.960426 0.000002 48 O -0.347999 7.290369 0.446733 -0.739174 49.522343 0.71865007E+03 0.18585346E+05 10.709645 8.324972 0.121765 2.037805 0.997996 31.009868 84.684049 0.654898 0.361642 -1.136330 -0.073090 0.030690 0.009301 0.079816 0.012924 0.007232 0.009922 0.125527 0.273240 -0.110036 0.017633 0.092404 12.494988 19.723793 -1.114273 -4.995859 9.128220 1.449207 8.632953 0.000004 49 O 1.936893 0.350735 1.031573 -0.613884 33.239956 0.51558478E+03 0.12226230E+05 8.085139 6.949689 0.689849 2.266977 0.998182 27.695980 71.555164 0.735278 0.351287 -1.148855 -0.040452 -0.036209 0.060243 0.081097 -0.061300 0.032510 0.029081 -0.072059 0.119041 -0.103686 0.043110 0.060576 8.748753 7.098371 -1.038275 -0.200387 13.268547 1.770691 5.879339 0.000007 50 O 4.632637 1.258506 2.292232 -0.601812 38.792199 0.57458726E+03 0.14067477E+05 9.120984 7.467042 0.255336 2.106123 0.998083 28.855671 76.959317 0.687501 0.363892 -1.133271 0.046583 -0.015073 0.091402 0.103689 0.099284 -0.040318 0.015263 -0.069702 0.091885 -0.131321 0.039198 0.092123 10.297603 6.851257 -0.734313 -2.284106 7.085838 2.355846 16.955714 0.000002 51 O 6.006928 9.013485 6.363226 -0.739225 49.502338 0.71816301E+03 0.18568969E+05 10.706135 8.320961 0.124931 2.038730 0.997994 31.002970 84.647154 0.655218 0.361539 -1.136450 0.059530 -0.052463 -0.009062 0.079864 -0.041097 -0.005681 -0.011070 -0.097808 0.271691 -0.109579 0.017626 0.091953 12.492342 12.018168 -4.851223 -3.483228 16.829058 3.861749 8.629800 0.000004 52 O -1.234090 8.040416 5.778386 -0.614707 33.240902 0.51565470E+03 0.12227934E+05 8.083647 6.949064 0.691794 2.267604 0.998144 27.701565 71.562683 0.735507 0.351176 -1.148981 -0.013958 -0.052662 -0.060812 0.081647 -0.009439 -0.011655 -0.042110 0.139709 0.120490 -0.103376 0.043163 0.060214 8.746665 12.904204 1.780170 -1.679420 7.457506 -0.592656 5.878285 0.000007 53 O 2.380455 2.669154 4.517727 -0.601787 38.803833 0.57478924E+03 0.14073815E+05 9.123328 7.468771 0.255014 2.106114 0.998088 28.858177 76.972598 0.687356 0.363933 -1.133227 -0.033924 0.035459 -0.091287 0.103641 0.088611 -0.031204 0.029202 -0.112344 0.091956 -0.130892 0.039202 0.091690 10.300419 7.620006 -0.362663 -3.117275 6.320808 1.027246 16.960443 0.000002 54 O 6.243494 3.275833 6.363226 -0.739174 49.522321 0.71864987E+03 0.18585339E+05 10.709640 8.324969 0.121761 2.037803 0.997996 31.009863 84.684014 0.654898 0.361642 -1.136331 -0.059514 0.052366 -0.009301 0.079816 -0.041293 0.005770 0.010838 -0.098002 0.273240 -0.110036 0.017632 0.092404 12.494982 12.021740 -4.850530 3.484361 16.830259 -3.862382 8.632948 0.000004 55 O 4.378514 4.248905 5.778386 -0.613884 33.239954 0.51558480E+03 0.12226231E+05 8.085139 6.949690 0.689847 2.266977 0.998182 27.695978 71.555161 0.735278 0.351287 -1.148855 0.014923 0.052199 -0.060243 0.081097 -0.009648 0.011976 0.041943 0.140894 0.119040 -0.103686 0.043110 0.060576 8.748753 12.908605 1.780271 1.680595 7.458314 0.592537 5.879340 0.000007 56 O 4.738345 1.427274 4.517727 -0.601812 38.792223 0.57458781E+03 0.14067494E+05 9.120989 7.467047 0.255331 2.106121 0.998083 28.855669 76.959322 0.687501 0.363892 -1.133271 0.033893 -0.035332 -0.091402 0.103689 0.088829 0.031330 -0.029613 -0.112806 0.091884 -0.131320 0.039198 0.092122 10.297610 7.617872 -0.362429 3.116528 6.319231 -1.026842 16.955726 0.000003 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000493 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= 30068 The rms potential error without charges in kcal/mol is= 6.64432 The rms potential error with partial charges in kcal/mol is= 1.19780 The RRMSE value at monopole order= 0.18027 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.18567 The RRMSE value at monopole order with cloud penetration is= 0.17845 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.90729 The RRMSE value at dipole order= 0.13655 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.88672 The RRMSE value at dipole order with cloud penetration= 0.13345 ****************************************************** 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.