94 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 10.575100 0.000000 0.000000 }, { -2.874595 10.176907 0.000000 }, { -0.156804 -0.207231 14.799019 }] Eu 4.028381 6.761152 8.247197 1.392065 Eu 5.904004 9.239955 13.951331 1.392067 Eu 3.515320 3.208524 6.551822 1.392066 Eu 1.639697 0.729721 0.847688 1.392068 H 0.638393 9.704440 5.033146 0.146224 H -0.373088 8.518618 4.902915 0.148343 H 1.613125 6.184912 3.677556 0.156752 H 0.296143 6.459734 4.473743 0.146459 H 6.661657 5.620256 4.247318 0.144057 H 5.162122 5.583938 3.788549 0.143372 H 5.181451 1.732557 2.366363 0.146223 H 6.047675 3.028289 2.496595 0.148343 H 8.833414 1.751229 3.721953 0.156752 H 8.210950 2.943917 2.925766 0.146460 H 7.874539 7.223189 3.152191 0.144057 H 7.501877 8.676133 3.610961 0.143372 H 6.905308 0.265236 9.765873 0.146224 H 7.916789 1.451058 9.896104 0.148343 H 5.930576 3.784764 11.121463 0.156752 H 7.247558 3.509942 10.325276 0.146460 H 0.882044 4.349420 10.551701 0.144057 H 2.381579 4.385738 11.010470 0.143372 H 2.362250 8.237119 12.432656 0.146223 H 1.496026 6.941387 12.302424 0.148342 H -1.289713 8.218447 11.077066 0.156751 H -0.667249 7.025759 11.873253 0.146460 H -0.330838 2.746487 11.646828 0.144057 H 0.041824 1.293543 11.188058 0.143371 C 2.672110 8.537614 3.982416 0.478550 C 0.351020 8.980844 4.453025 -0.248314 C -0.186027 9.582030 3.164030 0.594406 C 1.248849 6.637081 4.454505 -0.261734 C 1.877224 6.025218 5.706502 0.664330 C 5.814996 6.091781 4.296155 -0.253787 C 5.368967 6.173159 5.752379 0.655165 C 6.857160 0.092592 3.417093 0.478550 C 5.799686 2.205801 2.946485 -0.248311 C 5.075152 2.559209 4.235479 0.594405 C 8.299251 1.978877 2.945005 -0.261733 C 9.058884 1.540483 1.693008 0.664330 C 7.190624 7.909796 3.103354 -0.253787 C 6.991068 8.316910 1.647131 0.655165 C 4.871591 1.432062 10.816603 0.478550 C 7.192681 0.988832 10.345994 -0.248313 C 7.729728 0.387646 11.634989 0.594405 C 6.294852 3.332595 10.344514 -0.261734 C 5.666477 3.944458 9.092517 0.664330 C 1.728705 3.877895 10.502864 -0.253786 C 2.174734 3.796517 9.046640 0.655164 C 0.686541 9.877084 11.381926 0.478549 C 1.744015 7.763875 11.852534 -0.248313 C 2.468549 7.410467 10.563540 0.594406 C -0.755550 7.990799 11.854014 -0.261734 C -1.515183 8.429193 13.106011 0.664330 C 0.353077 2.059880 11.695665 -0.253786 C 0.552633 1.652766 13.151888 0.655164 C 4.871362 8.235248 3.699755 0.466477 C 2.672339 1.734428 11.099264 0.466477 N 3.683612 7.674592 3.983896 -0.456187 N 1.445383 8.065208 4.287276 0.036316 N 5.088045 9.530676 3.415614 -0.456187 N 6.978322 1.401540 3.112234 0.036310 N 3.860089 2.295084 10.815123 -0.456186 N 6.098318 1.904468 10.511743 0.036312 N 2.455656 0.439000 11.383405 -0.456187 N 0.565379 8.568136 11.686785 0.036317 N 2.749000 9.841164 3.699755 -0.469400 N 5.966168 7.406847 3.699755 0.009521 N 4.794701 0.128512 11.099264 -0.469400 N 1.577533 2.562829 11.099264 0.009518 O 1.987385 0.471417 3.254304 -0.552972 O 0.056145 9.074708 2.037825 -0.573494 O 1.928287 4.759398 5.693183 -0.546286 O 2.289786 6.791276 6.597403 -0.588493 O 4.671226 5.234260 6.230387 -0.615343 O 5.683316 7.169998 6.442013 -0.612722 O 3.858409 2.944142 4.145205 -0.552976 O 5.629202 2.464059 5.361685 -0.573494 O -0.284178 1.835427 1.706327 -0.546288 O 8.433816 0.935220 0.802107 -0.588493 O 7.704949 9.243596 1.169123 -0.615343 O 6.117212 7.743431 0.957497 -0.612723 O 5.556316 9.498259 11.544715 -0.552973 O 7.487556 0.894968 12.761194 -0.573493 O 5.615414 5.210278 9.105836 -0.546287 O 5.253915 3.178400 8.201616 -0.588493 O 2.872475 4.735416 8.568632 -0.615343 O 1.860385 2.799678 8.357006 -0.612722 O 3.685292 7.025534 10.653814 -0.552978 O 1.914499 7.505617 9.437334 -0.573496 O 7.827879 8.134249 13.092692 -0.546286 O -0.890115 9.034456 13.996912 -0.588494 O -0.161248 0.726080 13.629896 -0.615343 O 1.426489 2.226245 13.841522 -0.612722 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 Eu 4.028381 6.761152 8.247197 1.392065 186.276894 0.52663566E+04 0.20852610E+06 22.760463 20.719897 0.513443 1.865745 0.998638 91.879255 245.435007 0.506011 0.305701 -1.273508 -0.004238 -0.004963 0.011654 0.013357 0.070448 0.087710 -0.014775 -0.175487 -0.351078 -0.179093 0.007153 0.171940 24.906233 18.782383 -2.274889 -5.000539 23.406708 2.785899 32.529608 0.023068 2 Eu 5.904004 9.239955 13.951331 1.392067 186.276578 0.52663449E+04 0.20852551E+06 22.760433 20.719871 0.513441 1.865745 0.998638 91.879190 245.434716 0.506011 0.305700 -1.273508 0.003625 0.005424 -0.011642 0.013346 0.105942 -0.038061 0.080390 0.075838 -0.351074 -0.179092 0.007154 0.171938 24.906200 24.255163 -0.729024 4.040272 17.933865 -4.054957 32.529572 0.023062 3 Eu 3.515320 3.208524 6.551822 1.392066 186.276773 0.52663527E+04 0.20852591E+06 22.760454 20.719890 0.513439 1.865745 0.998638 91.879220 245.434884 0.506011 0.305701 -1.273508 0.004236 0.004964 -0.011647 0.013351 0.070447 0.087709 -0.014776 -0.175486 -0.351074 -0.179092 0.007154 0.171939 24.906222 18.782375 -2.274884 -5.000534 23.406693 2.785895 32.529598 0.023067 4 Eu 1.639697 0.729721 0.847688 1.392068 186.276783 0.52663518E+04 0.20852586E+06 22.760451 20.719885 0.513444 1.865746 0.998638 91.879231 245.434880 0.506011 0.305700 -1.273508 -0.003627 -0.005422 0.011647 0.013349 0.105943 -0.038062 0.080391 0.075839 -0.351076 -0.179093 0.007154 0.171939 24.906220 24.255182 -0.729027 4.040269 17.933879 -4.054962 32.529601 0.023066 5 H 0.638393 9.704440 5.033146 0.146224 1.052283 0.80561920E+01 0.78938253E+02 1.699019 1.648805 -0.966664 2.432642 0.998622 3.340541 9.231858 0.493979 1.265436 -0.713531 0.010030 0.024162 0.022138 0.034271 -0.003240 0.007076 0.010751 -0.006231 0.001557 -0.014283 0.001392 0.012891 1.719284 1.580667 0.165420 0.135115 1.888585 0.341499 1.688601 0.003513 6 H -0.373088 8.518618 4.902915 0.148343 1.017912 0.75066231E+01 0.71695041E+02 1.624873 1.564603 -0.676221 2.577999 0.999957 3.079515 8.187573 0.524405 1.222911 -0.725381 -0.023389 -0.012258 0.019367 0.032747 -0.001693 -0.008124 -0.004550 0.006807 -0.011566 -0.011004 0.000867 0.010137 1.652715 1.969969 0.236591 -0.210043 1.529070 -0.156407 1.459106 0.001237 7 H 1.613125 6.184912 3.677556 0.156752 1.141347 0.91206827E+01 0.91681051E+02 1.769927 1.739025 -1.011359 2.422850 0.998282 3.270313 8.991563 0.490047 1.243414 -0.720608 0.011794 -0.018024 -0.029849 0.036809 -0.002913 -0.007862 0.006112 -0.016671 0.025238 -0.015203 0.000059 0.015143 1.769706 1.637109 -0.107649 -0.172073 1.768461 0.256962 1.903548 0.004614 8 H 0.296143 6.459734 4.473743 0.146459 0.978903 0.70389981E+01 0.65972040E+02 1.558382 1.494172 -0.683373 2.569648 0.999958 3.051200 7.963186 0.549459 1.189383 -0.732481 -0.029535 -0.009859 -0.000455 0.031140 0.005584 -0.002555 -0.001696 0.000834 -0.024267 -0.008625 -0.001522 0.010147 1.591637 2.100321 0.125141 0.032822 1.413492 -0.038465 1.261098 0.001035 9 H 6.661657 5.620256 4.247318 0.144057 0.991538 0.72615568E+01 0.68822656E+02 1.595142 1.536871 -0.656835 2.579316 0.999968 3.104058 8.237274 0.529819 1.219766 -0.725412 0.024422 -0.016274 0.001941 0.029412 -0.004529 0.002000 -0.006680 -0.000685 -0.013804 -0.008617 -0.001116 0.009734 1.625086 1.873941 -0.329888 -0.069014 1.684373 -0.022938 1.316944 -0.000170 10 H 5.162122 5.583938 3.788549 0.143372 1.193733 0.97614132E+01 0.10104838E+03 1.895304 1.851853 -1.290607 2.279786 0.995098 3.658804 10.631230 0.449115 1.317442 -0.701499 -0.023962 -0.015646 -0.017841 0.033723 0.007411 0.007905 -0.000786 -0.000179 0.018707 -0.012711 0.001255 0.011456 1.914588 1.863980 0.260454 0.182733 2.155917 0.190595 1.723867 0.004170 11 H 5.181451 1.732557 2.366363 0.146223 1.052284 0.80561956E+01 0.78938274E+02 1.699017 1.648804 -0.966663 2.432642 0.998622 3.340539 9.231843 0.493980 1.265434 -0.713532 -0.020526 -0.016221 -0.022138 0.034271 -0.001131 0.008423 0.009732 0.008701 0.001557 -0.014283 0.001392 0.012891 1.719283 1.779287 0.221523 0.291913 1.689962 0.222856 1.688601 0.003514 12 H 6.047675 3.028289 2.496595 0.148343 1.017912 0.75066160E+01 0.71694924E+02 1.624870 1.564599 -0.676221 2.577999 0.999957 3.079512 8.187550 0.524407 1.222907 -0.725382 0.005438 0.025840 -0.019367 0.032747 -0.003224 -0.002170 -0.009055 -0.004030 -0.011566 -0.011004 0.000867 0.010137 1.652711 1.437865 0.086292 -0.093422 2.061166 -0.244649 1.459103 0.001239 13 H 8.833414 1.751229 3.721953 0.156752 1.141348 0.91206905E+01 0.91681165E+02 1.769929 1.739027 -1.011360 2.422849 0.998282 3.270316 8.991578 0.490047 1.243415 -0.720607 0.020552 -0.006450 0.029849 0.036809 0.001878 0.008019 -0.005904 0.017256 0.025238 -0.015202 0.000059 0.015143 1.769708 1.815078 -0.057380 0.294061 1.590496 -0.095745 1.903550 0.004616 14 H 8.210950 2.943917 2.925766 0.146460 0.978904 0.70390014E+01 0.65972078E+02 1.558382 1.494172 -0.683373 2.569648 0.999958 3.051201 7.963189 0.549459 1.189382 -0.732481 0.001459 0.031102 0.000455 0.031140 0.004541 -0.000938 -0.002920 -0.006554 -0.024267 -0.008625 -0.001522 0.010147 1.591637 1.398769 -0.073020 -0.045938 2.115044 0.021130 1.261098 0.001037 15 H 7.874539 7.223189 3.152191 0.144057 0.991538 0.72615555E+01 0.68822640E+02 1.595142 1.536871 -0.656835 2.579316 0.999968 3.104059 8.237276 0.529820 1.219766 -0.725412 0.022300 -0.019078 -0.001941 0.029412 -0.003681 -0.006972 0.000109 0.005323 -0.013804 -0.008618 -0.001116 0.009734 1.625085 1.870971 -0.330727 -0.003315 1.687341 -0.072650 1.316944 -0.000171 16 H 7.501877 8.676133 3.610961 0.143372 1.193733 0.97614122E+01 0.10104840E+03 1.895306 1.851856 -1.290604 2.279787 0.995098 3.658804 10.631245 0.449114 1.317446 -0.701498 0.008543 0.027312 0.017841 0.033723 0.006363 -0.002905 0.007393 -0.007603 0.018706 -0.012711 0.001255 0.011456 1.914591 1.998084 0.298334 0.133748 2.021819 0.227662 1.723870 0.004170 17 H 6.905308 0.265236 9.765873 0.146224 1.052283 0.80561941E+01 0.78938269E+02 1.699018 1.648805 -0.966664 2.432642 0.998622 3.340541 9.231854 0.493979 1.265435 -0.713532 -0.010030 -0.024162 -0.022138 0.034271 -0.003240 0.007076 0.010751 -0.006231 0.001557 -0.014283 0.001392 0.012891 1.719284 1.580667 0.165420 0.135115 1.888584 0.341499 1.688601 0.003514 18 H 7.916789 1.451058 9.896104 0.148343 1.017912 0.75066188E+01 0.71694986E+02 1.624873 1.564602 -0.676221 2.577999 0.999957 3.079514 8.187568 0.524405 1.222911 -0.725381 0.023389 0.012258 -0.019367 0.032747 -0.001693 -0.008124 -0.004550 0.006807 -0.011566 -0.011004 0.000867 0.010137 1.652714 1.969968 0.236590 -0.210043 1.529069 -0.156407 1.459105 0.001238 19 H 5.930576 3.784764 11.121463 0.156752 1.141348 0.91206905E+01 0.91681138E+02 1.769927 1.739025 -1.011361 2.422849 0.998282 3.270315 8.991565 0.490048 1.243412 -0.720608 -0.011794 0.018024 0.029849 0.036809 -0.002913 -0.007862 0.006112 -0.016671 0.025239 -0.015202 0.000059 0.015143 1.769706 1.637108 -0.107649 -0.172073 1.768461 0.256962 1.903547 0.004616 20 H 7.247558 3.509942 10.325276 0.146460 0.978902 0.70389871E+01 0.65971905E+02 1.558380 1.494170 -0.683373 2.569649 0.999958 3.051198 7.963176 0.549460 1.189382 -0.732481 0.029535 0.009859 0.000455 0.031140 0.005584 -0.002555 -0.001696 0.000834 -0.024267 -0.008625 -0.001522 0.010147 1.591635 2.100317 0.125141 0.032822 1.413490 -0.038465 1.261097 0.001036 21 H 0.882044 4.349420 10.551701 0.144057 0.991537 0.72615476E+01 0.68822548E+02 1.595141 1.536871 -0.656834 2.579316 0.999968 3.104056 8.237268 0.529819 1.219767 -0.725412 -0.024422 0.016274 -0.001941 0.029412 -0.004529 0.002000 -0.006680 -0.000685 -0.013804 -0.008618 -0.001116 0.009734 1.625085 1.873940 -0.329888 -0.069014 1.684372 -0.022938 1.316943 -0.000170 22 H 2.381579 4.385738 11.010470 0.143372 1.193734 0.97614229E+01 0.10104849E+03 1.895304 1.851853 -1.290605 2.279786 0.995098 3.658806 10.631233 0.449116 1.317441 -0.701499 0.023962 0.015646 0.017841 0.033723 0.007411 0.007905 -0.000786 -0.000179 0.018707 -0.012711 0.001255 0.011456 1.914588 1.863980 0.260454 0.182733 2.155917 0.190595 1.723867 0.004171 23 H 2.362250 8.237119 12.432656 0.146223 1.052287 0.80562245E+01 0.78938617E+02 1.699019 1.648806 -0.966670 2.432638 0.998622 3.340545 9.231859 0.493980 1.265432 -0.713532 0.020526 0.016221 0.022138 0.034271 -0.001131 0.008423 0.009732 0.008701 0.001557 -0.014283 0.001392 0.012891 1.719285 1.779288 0.221523 0.291913 1.689964 0.222856 1.688603 0.003514 24 H 1.496026 6.941387 12.302424 0.148342 1.017910 0.75065966E+01 0.71694689E+02 1.624867 1.564597 -0.676221 2.577999 0.999957 3.079509 8.187538 0.524407 1.222907 -0.725382 -0.005438 -0.025840 0.019367 0.032747 -0.003224 -0.002170 -0.009055 -0.004030 -0.011566 -0.011004 0.000867 0.010137 1.652709 1.437863 0.086292 -0.093421 2.061162 -0.244648 1.459101 0.001238 25 H -1.289713 8.218447 11.077066 0.156751 1.141349 0.91206997E+01 0.91681260E+02 1.769928 1.739026 -1.011363 2.422848 0.998282 3.270318 8.991577 0.490048 1.243413 -0.720608 -0.020552 0.006450 -0.029849 0.036809 0.001878 0.008019 -0.005904 0.017256 0.025239 -0.015203 0.000059 0.015143 1.769707 1.815077 -0.057380 0.294061 1.590496 -0.095745 1.903549 0.004615 26 H -0.667249 7.025759 11.873253 0.146460 0.978902 0.70389821E+01 0.65971846E+02 1.558380 1.494170 -0.683374 2.569649 0.999958 3.051197 7.963173 0.549460 1.189382 -0.732481 -0.001459 -0.031103 -0.000455 0.031140 0.004541 -0.000938 -0.002920 -0.006554 -0.024268 -0.008625 -0.001522 0.010147 1.591634 1.398767 -0.073020 -0.045938 2.115039 0.021130 1.261096 0.001035 27 H -0.330838 2.746487 11.646828 0.144057 0.991536 0.72615386E+01 0.68822444E+02 1.595141 1.536870 -0.656835 2.579316 0.999968 3.104055 8.237265 0.529819 1.219767 -0.725412 -0.022300 0.019079 0.001941 0.029412 -0.003681 -0.006972 0.000109 0.005323 -0.013804 -0.008618 -0.001116 0.009734 1.625084 1.870970 -0.330726 -0.003315 1.687340 -0.072650 1.316943 -0.000171 28 H 0.041824 1.293543 11.188058 0.143371 1.193737 0.97614527E+01 0.10104890E+03 1.895309 1.851858 -1.290606 2.279786 0.995098 3.658811 10.631261 0.449114 1.317443 -0.701499 -0.008543 -0.027312 -0.017841 0.033723 0.006362 -0.002905 0.007393 -0.007602 0.018707 -0.012711 0.001255 0.011456 1.914593 1.998087 0.298334 0.133748 2.021821 0.227663 1.723872 0.004170 29 C 2.672110 8.537614 3.982416 0.478550 26.233692 0.27202909E+03 0.57438715E+04 8.081893 5.790911 -0.135838 2.007462 0.999467 22.980609 64.640717 0.627490 0.462285 -1.026681 0.011656 0.003335 -0.004726 0.013012 0.000645 0.012695 0.025825 -0.016828 0.147855 -0.035825 -0.024022 0.059847 9.632156 14.072861 1.145751 -1.636203 10.114299 -1.896118 4.709308 -0.012707 30 C 0.351020 8.980844 4.453025 -0.248314 29.492027 0.41572439E+03 0.96907688E+04 8.353318 6.771698 -0.127215 1.952484 0.998122 29.512183 85.222302 0.635232 0.413638 -1.063143 0.052272 -0.049349 -0.016548 0.073767 -0.037538 -0.026539 0.021951 0.004623 -0.058657 -0.034654 -0.027245 0.061899 9.576935 12.106303 -2.616805 1.965249 8.455155 -1.494365 8.169347 0.020256 31 C -0.186027 9.582030 3.164030 0.594406 22.157241 0.27954749E+03 0.59429178E+04 7.314930 5.955059 -0.116988 2.006415 0.999670 22.887094 64.594465 0.605640 0.475716 -1.019368 -0.009070 0.008376 -0.009613 0.015647 0.058320 -0.004738 -0.007755 0.036134 -0.106653 -0.044658 -0.034788 0.079446 8.177561 8.116814 -2.783147 2.742595 6.914827 -1.069951 9.501043 0.017003 32 C 1.248849 6.637081 4.454505 -0.261734 29.376196 0.42172902E+03 0.98462609E+04 8.274252 6.783829 -0.068885 1.968277 0.998354 29.540948 84.814671 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-0.261734 29.376205 0.42172909E+03 0.98462625E+04 8.274252 6.783828 -0.068884 1.968277 0.998354 29.540956 84.814686 0.641093 0.409211 -1.068149 -0.007876 -0.074902 -0.002358 0.075352 0.021096 -0.013293 0.018616 -0.083823 -0.103022 -0.050577 -0.015832 0.066408 9.363284 8.003788 -0.297465 1.265560 11.566564 -3.021289 8.519500 0.034300 47 C 5.666477 3.944458 9.092517 0.664330 20.552966 0.24579635E+03 0.50668326E+04 6.975151 5.618761 -0.148122 2.016817 0.999147 21.689613 60.545595 0.616890 0.481656 -1.014838 -0.006250 0.017169 -0.028528 0.033877 -0.007984 -0.051091 -0.009194 0.120200 -0.002764 -0.063859 -0.025626 0.089486 7.794266 5.003732 -0.806208 2.122926 9.879490 -1.482919 8.499576 0.021058 48 C 1.728705 3.877895 10.502864 -0.253786 29.866079 0.42173324E+03 0.98688352E+04 8.410026 6.793803 -0.080393 1.969140 0.997805 29.611105 85.748633 0.637762 0.410411 -1.064939 -0.016052 -0.072708 0.024049 0.078246 0.010440 0.011456 -0.037002 -0.066687 -0.093982 -0.051932 -0.011909 0.063841 9.775768 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7.373810 5.581441 -0.835398 0.529019 6.166423 1.439046 10.373567 0.049207 79 O -0.284178 1.835427 1.706327 -0.546288 30.283999 0.46392643E+03 0.10728833E+05 7.599350 6.593520 0.467810 2.207590 0.997608 26.881431 68.882014 0.753678 0.351412 -1.147237 -0.031131 -0.008438 -0.006265 0.032857 -0.006594 -0.001044 -0.025288 0.064285 -0.054254 -0.046363 0.004463 0.041900 8.276674 13.388268 0.778514 -1.424069 5.621968 0.265421 5.819787 0.129846 80 O 8.433816 0.935220 0.802107 -0.588493 31.726860 0.53830361E+03 0.12930629E+05 7.854169 7.163218 0.387955 2.169738 0.997631 27.797233 72.782104 0.713335 0.357454 -1.141452 0.019335 0.037175 -0.008406 0.042737 0.003170 0.049841 -0.015218 -0.105082 0.045995 -0.085687 0.030355 0.055332 8.199256 6.862651 0.571301 0.509846 6.125668 2.249963 11.609449 0.032123 81 O 7.704949 9.243596 1.169123 -0.615343 44.783294 0.72064528E+03 0.18709125E+05 10.198376 8.496966 -0.272693 1.944603 0.993893 29.651611 81.976559 0.627967 0.375697 -1.121986 -0.009824 -0.036909 0.013272 0.040434 -0.023298 -0.035663 -0.004977 -0.049047 -0.106640 -0.062512 0.009861 0.052651 11.618369 12.382583 4.721118 -3.528811 11.225840 -4.259109 11.246682 0.068853 82 O 6.117212 7.743431 0.957497 -0.612723 25.342423 0.42350990E+03 0.95609733E+04 6.557872 6.165236 0.818209 2.300180 0.999282 27.345937 68.937738 0.806121 0.336564 -1.161205 0.013727 -0.015935 0.006834 0.022114 -0.031897 0.034143 0.060308 0.076808 -0.070490 -0.099924 0.035107 0.064817 6.645473 6.482442 1.592071 1.031634 5.921914 0.428483 7.532063 0.018636 83 O 5.556316 9.498259 11.544715 -0.552973 29.756876 0.47996462E+03 0.11187265E+05 7.487707 6.690594 0.630126 2.248724 0.998389 27.244568 69.940479 0.751346 0.349745 -1.149339 -0.004949 0.002859 -0.010608 0.012050 -0.023296 0.012589 -0.017260 -0.028919 -0.171474 -0.061106 0.001262 0.059844 7.982898 9.024742 -2.742196 1.450567 8.623487 -0.046993 6.300466 0.131134 84 O 7.487556 0.894968 12.761194 -0.573493 27.900263 0.46723169E+03 0.10823322E+05 7.115660 6.578988 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0.059846 7.982906 10.087818 -2.441925 -0.439527 7.560429 1.383174 6.300470 0.131124 90 O 1.914499 7.505617 9.437334 -0.573496 27.900343 0.46723364E+03 0.10823378E+05 7.115670 6.578998 0.677307 2.257171 0.998934 27.478872 70.447405 0.761133 0.347389 -1.150665 -0.010708 -0.010005 -0.007215 0.016335 0.034199 0.046367 -0.009904 -0.098058 0.146267 -0.099227 0.034793 0.064435 7.373822 5.581449 -0.835400 0.529020 6.166434 1.439050 10.373583 0.049200 91 O 7.827879 8.134249 13.092692 -0.546286 30.283921 0.46392491E+03 0.10728789E+05 7.599336 6.593509 0.467812 2.207591 0.997608 26.881398 68.881891 0.753679 0.351412 -1.147237 0.031131 0.008438 0.006265 0.032857 -0.006594 -0.001043 -0.025289 0.064283 -0.054254 -0.046362 0.004463 0.041899 8.276658 13.388240 0.778513 -1.424065 5.621959 0.265420 5.819776 0.129854 92 O -0.890115 9.034456 13.996912 -0.588494 31.726922 0.53830494E+03 0.12930668E+05 7.854176 7.163224 0.387954 2.169736 0.997631 27.797280 72.782237 0.713335 0.357454 -1.141452 -0.019335 -0.037175 0.008405 0.042737 0.003171 0.049843 -0.015218 -0.105083 0.045993 -0.085689 0.030357 0.055332 8.199263 6.862656 0.571301 0.509845 6.125673 2.249965 11.609460 0.032120 93 O -0.161248 0.726080 13.629896 -0.615343 44.783301 0.72064531E+03 0.18709124E+05 10.198370 8.496961 -0.272689 1.944604 0.993893 29.651620 81.976548 0.627968 0.375696 -1.121986 0.009824 0.036910 -0.013272 0.040435 -0.023299 -0.035664 -0.004978 -0.049048 -0.106646 -0.062514 0.009862 0.052652 11.618363 12.382579 4.721117 -3.528810 11.225834 -4.259106 11.246676 0.068851 94 O 1.426489 2.226245 13.841522 -0.612722 25.342473 0.42351101E+03 0.95610053E+04 6.557883 6.165246 0.818203 2.300178 0.999282 27.345958 68.937831 0.806120 0.336564 -1.161205 -0.013727 0.015935 -0.006834 0.022115 -0.031897 0.034143 0.060309 0.076808 -0.070491 -0.099924 0.035107 0.064817 6.645484 6.482452 1.592074 1.031634 5.921923 0.428483 7.532077 0.018636 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 3.761930 The total net atomic charge of the unit cell is 0.000003 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= 46446 The rms potential error without charges in kcal/mol is= 3.76284 The rms potential error with partial charges in kcal/mol is= 1.54075 The RRMSE value at monopole order= 0.40946 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.54061 The RRMSE value at monopole order with cloud penetration is= 0.40943 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.60152 The RRMSE value at dipole order= 0.15986 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.57732 The RRMSE value at dipole order with cloud penetration= 0.15343 ****************************************************** 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.