108 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 9.847000 0.000000 0.000000 }, { 0.000000 11.324000 0.000000 }, { 0.000000 -0.293483 14.620055 }] Mg 5.694717 8.314563 5.340706 1.344486 Mg 3.820538 8.554711 2.781319 1.331370 Mg 0.771217 8.524696 1.969321 1.344486 Mg 8.744038 8.284548 4.528708 1.331370 Mg 4.152283 2.715954 9.279349 1.344486 Mg 6.026462 2.475806 11.838736 1.331370 Mg 9.075783 2.505821 12.650734 1.344486 Mg 1.102962 2.745969 10.091347 1.331370 Mg 4.923500 -0.146741 7.310028 1.336405 Mg 0.000000 5.662000 0.000000 1.336405 Mg 4.923500 5.515258 7.310028 1.345786 Mg 0.000000 0.000000 0.000000 1.345786 H 4.556207 0.193971 3.481035 0.032135 H 8.655513 10.456570 6.713529 0.027830 H 7.814579 5.619371 7.087803 0.027676 H 7.265117 7.197238 1.932771 0.024663 H 3.390322 8.899900 8.330507 0.028059 H 3.018105 5.818962 3.970807 0.023414 H 9.479707 5.321288 3.828992 0.032135 H 3.732013 6.382689 0.596498 0.027830 H 2.891079 11.219888 0.222225 0.027676 H 2.341617 9.642021 5.377256 0.024663 H 8.313822 7.645875 13.599575 0.028059 H 7.941605 11.020297 3.339221 0.023414 H 5.290793 10.836546 11.139020 0.032135 H 1.191487 0.573947 7.906526 0.027830 H 2.032421 5.411146 7.532252 0.027676 H 2.581883 3.833279 12.687284 0.024663 H 6.456678 2.130617 6.289548 0.028059 H 6.828894 5.211555 10.649248 0.023414 H 0.367293 5.709229 10.791063 0.032135 H 6.114987 4.647828 14.023557 0.027830 H 6.955921 -0.189371 14.397830 0.027676 H 7.505383 1.388496 9.242799 0.024663 H 1.533178 3.384642 1.020480 0.028059 H 1.905394 0.010220 11.280834 0.023414 C 4.762698 11.018229 4.237623 0.562582 C 7.749097 10.302610 6.575808 0.563952 C 7.634773 6.318062 6.501100 0.567348 C 6.590991 7.534948 2.478538 0.568543 C 3.930824 8.427456 7.738541 0.568687 C 3.622416 6.117726 4.612043 0.564246 C 9.686198 5.821029 3.072405 0.562582 C 2.825597 6.536648 0.734219 0.563952 C 2.711273 10.521197 0.808928 0.567348 C 1.667491 9.304311 4.831490 0.568543 C 8.854324 8.118320 14.191541 0.568687 C 8.545916 10.721533 2.697985 0.564246 C 5.084302 0.012288 10.382432 0.562582 C 2.097903 0.727907 8.044247 0.563952 C 2.212227 4.712455 8.118955 0.567348 C 3.256009 3.495569 12.141517 0.568543 C 5.916176 2.603061 6.881514 0.568687 C 6.224584 4.912791 10.008012 0.564246 C 0.160802 5.209488 11.547650 0.562582 C 7.021403 4.493869 13.885836 0.563952 C 7.135727 0.509320 13.811127 0.567348 C 8.179509 1.726206 9.788565 0.568543 C 0.992676 2.912197 0.428514 0.568687 C 1.301084 0.308984 11.922070 0.564246 O 4.855260 9.757490 4.092884 -0.690509 O 4.923008 0.315011 5.298162 -0.575913 O 7.436848 9.436349 5.683254 -0.685810 O 6.961435 10.951687 7.270407 -0.566920 O 6.416896 6.683955 6.393204 -0.684036 O 8.599188 6.806906 5.898169 -0.583284 O 6.891324 7.767290 3.703991 -0.690989 O 5.482613 7.720027 1.957333 -0.574976 O 4.665509 9.112556 6.943210 -0.692865 O 3.879226 7.199520 7.787372 -0.577713 O 4.115258 7.278708 4.440549 -0.684530 O 3.868788 5.352527 5.544656 -0.568541 O 9.778760 7.081769 3.217143 -0.690509 O -0.000492 5.200248 2.011866 -0.575913 O 2.513348 7.402909 1.626774 -0.685810 O 2.037935 5.887571 0.039620 -0.566920 O 1.493396 10.155304 0.916824 -0.684036 O 3.675688 10.032353 1.411859 -0.583284 O 1.967824 9.071969 3.606037 -0.690989 O 0.559113 9.119232 5.352695 -0.574976 O 9.589009 7.726702 0.366817 -0.692865 O 8.802726 9.346255 14.142710 -0.577713 O 9.038758 9.560551 2.869478 -0.684530 O 8.792288 0.162732 1.765372 -0.568541 O 4.991740 1.273027 10.527171 -0.690509 O 4.923992 10.715506 9.321893 -0.575913 O 2.410152 1.594168 8.936801 -0.685810 O 2.885565 0.078830 7.349648 -0.566920 O 3.430104 4.346562 8.226851 -0.684036 O 1.247812 4.223611 8.721886 -0.583284 O 2.955676 3.263227 10.916064 -0.690989 O 4.364387 3.310490 12.662722 -0.574976 O 5.181491 1.917961 7.676845 -0.692865 O 5.967774 3.830997 6.832683 -0.577713 O 5.731742 3.751809 10.179506 -0.684530 O 5.978212 5.677990 9.075399 -0.568541 O 0.068240 3.948748 11.402912 -0.690509 O 0.000492 5.830269 12.608189 -0.575913 O 7.333652 3.627608 12.993281 -0.685810 O 7.809065 5.142946 14.580435 -0.566920 O 8.353604 0.875213 13.703231 -0.684036 O 6.171312 0.998164 13.208196 -0.583284 O 7.879176 1.958548 11.014018 -0.690989 O 9.287887 1.911285 9.267360 -0.574976 O 0.257991 3.303815 14.253238 -0.692865 O 1.044274 1.684262 0.477345 -0.577713 O 0.808242 1.469966 11.750577 -0.684530 O 1.054712 10.867785 12.854683 -0.568541 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 Mg 5.694717 8.314563 5.340706 1.344486 22.971179 0.38170591E+03 0.88673754E+04 9.398499 8.605656 -0.922262 1.787737 0.999247 21.054821 64.354951 0.362384 0.727562 -0.906769 0.001340 -0.001230 -0.000417 0.001866 0.004539 0.001754 -0.000063 0.008189 0.002073 -0.006543 0.000322 0.006221 10.113497 10.739906 -0.330775 -0.085908 9.470730 -0.122710 10.129856 0.000002 2 Mg 3.820538 8.554711 2.781319 1.331370 25.558987 0.38949443E+03 0.90758841E+04 10.001982 8.647434 -0.858024 1.806366 0.999112 21.088384 64.133862 0.365102 0.719954 -0.910982 0.000923 -0.000843 0.000052 0.001251 0.016657 -0.011224 0.003301 0.002568 0.021831 -0.023709 0.006015 0.017695 11.357405 12.991394 -0.472563 2.235416 9.545313 -0.131624 11.535509 0.000005 3 Mg 0.771217 8.524696 1.969321 1.344486 22.971178 0.38170595E+03 0.88673763E+04 9.398498 8.605656 -0.922262 1.787737 0.999247 21.054821 64.354950 0.362384 0.727562 -0.906769 0.001340 0.001230 0.000417 0.001866 -0.004539 -0.001754 -0.000063 0.008189 0.002073 -0.006543 0.000322 0.006221 10.113496 10.739903 0.330777 0.085906 9.470733 -0.122711 10.129852 0.000002 4 Mg 8.744038 8.284548 4.528708 1.331370 25.558982 0.38949442E+03 0.90758838E+04 10.001981 8.647434 -0.858024 1.806366 0.999112 21.088383 64.133858 0.365102 0.719954 -0.910982 0.000923 0.000843 -0.000052 0.001251 -0.016657 0.011224 0.003301 0.002568 0.021831 -0.023709 0.006015 0.017695 11.357404 12.991394 0.472562 -2.235415 9.545308 -0.131623 11.535508 0.000006 5 Mg 4.152283 2.715954 9.279349 1.344486 22.971178 0.38170591E+03 0.88673754E+04 9.398499 8.605656 -0.922262 1.787737 0.999247 21.054821 64.354952 0.362384 0.727563 -0.906769 -0.001340 0.001230 0.000417 0.001866 0.004539 0.001754 -0.000063 0.008189 0.002073 -0.006543 0.000322 0.006221 10.113497 10.739905 -0.330775 -0.085908 9.470730 -0.122710 10.129856 0.000003 6 Mg 6.026462 2.475806 11.838736 1.331370 25.558987 0.38949443E+03 0.90758841E+04 10.001982 8.647435 -0.858024 1.806366 0.999112 21.088384 64.133863 0.365102 0.719954 -0.910982 -0.000923 0.000843 -0.000052 0.001251 0.016657 -0.011224 0.003301 0.002568 0.021831 -0.023709 0.006015 0.017695 11.357406 12.991395 -0.472564 2.235417 9.545313 -0.131624 11.535509 0.000006 7 Mg 9.075783 2.505821 12.650734 1.344486 22.971178 0.38170595E+03 0.88673763E+04 9.398499 8.605656 -0.922262 1.787737 0.999247 21.054821 64.354950 0.362384 0.727562 -0.906769 -0.001340 -0.001230 -0.000417 0.001866 -0.004539 -0.001754 -0.000063 0.008189 0.002073 -0.006543 0.000322 0.006221 10.113496 10.739903 0.330777 0.085906 9.470733 -0.122711 10.129853 0.000003 8 Mg 1.102962 2.745969 10.091347 1.331370 25.558984 0.38949445E+03 0.90758847E+04 10.001982 8.647435 -0.858024 1.806366 0.999112 21.088384 64.133863 0.365102 0.719954 -0.910982 -0.000923 -0.000843 0.000052 0.001251 -0.016657 0.011224 0.003301 0.002568 0.021831 -0.023709 0.006015 0.017695 11.357404 12.991396 0.472562 -2.235416 9.545309 -0.131623 11.535509 0.000006 9 Mg 4.923500 -0.146741 7.310028 1.336405 24.800425 0.38472639E+03 0.89368063E+04 9.839868 8.625870 -0.851132 1.810859 0.999037 20.959897 63.633996 0.363572 0.725246 -0.909357 0.000000 0.000000 0.000000 0.000000 0.015648 0.020946 -0.021028 -0.014924 -0.028749 -0.040371 0.014895 0.025475 10.968000 10.142567 -0.359036 -0.574856 12.180529 1.998809 10.580904 0.000003 10 Mg 0.000000 5.662000 0.000000 1.336405 24.800431 0.38472637E+03 0.89368056E+04 9.839869 8.625870 -0.851132 1.810859 0.999037 20.959897 63.633997 0.363572 0.725246 -0.909357 0.000000 -0.000000 0.000000 0.000000 -0.015648 -0.020946 -0.021028 -0.014924 -0.028749 -0.040371 0.014895 0.025475 10.968003 10.142569 0.359032 0.574855 12.180538 1.998810 10.580903 0.000003 11 Mg 4.923500 5.515258 7.310028 1.345786 25.162099 0.37883927E+03 0.87710071E+04 9.965523 8.591568 -0.888822 1.801798 0.999172 20.819650 63.217035 0.362068 0.730670 -0.907167 -0.000000 0.000000 -0.000000 0.000000 0.007866 -0.012123 0.030899 0.041537 -0.024344 -0.046331 0.017303 0.029028 11.261232 10.075057 -0.071539 -0.209947 12.921672 -2.556395 10.786967 0.000005 12 Mg 0.000000 0.000000 0.000000 1.345786 25.162097 0.37883928E+03 0.87710075E+04 9.965523 8.591568 -0.888822 1.801798 0.999172 20.819649 63.217032 0.362068 0.730670 -0.907167 -0.000000 -0.000000 0.000000 0.000000 -0.007866 0.012123 0.030899 0.041537 -0.024344 -0.046331 0.017303 0.029028 11.261231 10.075057 0.071536 0.209951 12.921669 -2.556393 10.786968 0.000005 13 H 4.556207 0.193971 3.481035 0.032135 1.255501 0.91098463E+01 0.90086529E+02 1.747552 1.631917 -0.755033 2.493284 0.999706 3.400040 8.798257 0.564990 1.096267 -0.755698 -0.013856 0.039976 -0.048667 0.064487 -0.004202 0.000539 -0.008381 -0.011116 -0.007334 -0.008278 -0.004356 0.012634 1.780502 1.437525 -0.088935 0.233389 1.690955 -0.408664 2.213026 0.000002 14 H 8.655513 10.456570 6.713529 0.027830 1.261663 0.89809970E+01 0.89231052E+02 1.801924 1.653484 -0.853696 2.442438 0.999228 3.571142 9.516239 0.540017 1.141581 -0.741927 0.058952 0.013444 0.016193 0.062596 0.007254 0.006000 -0.000658 0.003200 -0.000560 -0.009537 -0.000071 0.009608 1.863064 2.636780 0.143027 0.122277 1.461870 0.153076 1.490543 0.000002 15 H 7.814579 5.619371 7.087803 0.027676 1.330614 0.95048709E+01 0.96278758E+02 1.902747 1.727634 -0.977752 2.389322 0.997872 3.715261 10.166051 0.513491 1.177575 -0.732409 0.020505 -0.047905 0.040064 0.065730 -0.008220 0.004480 -0.007938 -0.003787 -0.002831 -0.008636 -0.005631 0.014266 1.992573 1.637911 -0.078182 0.072703 2.258531 -0.752475 2.081276 0.000001 16 H 7.265117 7.197238 1.932771 0.024663 1.208617 0.84381142E+01 0.84395756E+02 1.897067 1.708548 -1.151062 2.306355 0.995562 3.983740 11.453127 0.472053 1.297299 -0.702788 0.043817 -0.023295 -0.038913 0.063062 -0.003847 -0.003940 -0.004895 0.002701 0.002100 -0.008643 0.003651 0.004992 2.010544 2.366355 -0.378631 -0.629232 1.623801 0.351591 2.041476 0.000001 17 H 3.390322 8.899900 8.330507 0.028059 1.377609 0.10116507E+02 0.10336813E+03 1.905062 1.753063 -0.945490 2.403617 0.998247 3.613783 9.709881 0.526204 1.139189 -0.743620 -0.039291 0.024608 0.044956 0.064579 -0.002146 -0.014261 0.000470 0.011057 0.011481 -0.010958 -0.007158 0.018116 1.967398 1.822907 -0.356430 -0.392861 2.135688 0.471892 1.943598 0.000001 18 H 3.018105 5.818962 3.970807 0.023414 1.260387 0.90592110E+01 0.90389353E+02 1.822695 1.678569 -0.696309 2.516536 0.999801 3.559824 9.570280 0.526332 1.166324 -0.736443 -0.041755 -0.025877 -0.038421 0.062364 0.005096 0.004906 0.006083 0.001604 -0.009342 -0.007707 -0.003246 0.010953 1.884935 1.984806 0.217756 0.648602 1.539203 0.164717 2.130796 0.000002 19 H 9.479707 5.321288 3.828992 0.032135 1.255501 0.91098371E+01 0.90086421E+02 1.747552 1.631917 -0.755033 2.493284 0.999706 3.400040 8.798258 0.564990 1.096268 -0.755698 -0.013856 -0.039976 0.048667 0.064487 0.004202 -0.000539 -0.008381 -0.011116 -0.007334 -0.008278 -0.004356 0.012634 1.780502 1.437524 0.088935 -0.233390 1.690954 -0.408664 2.213027 0.000002 20 H 3.732013 6.382689 0.596498 0.027830 1.261662 0.89809923E+01 0.89230999E+02 1.801924 1.653484 -0.853697 2.442438 0.999228 3.571141 9.516238 0.540017 1.141582 -0.741927 0.058952 -0.013444 -0.016193 0.062596 -0.007254 -0.006000 -0.000658 0.003200 -0.000560 -0.009537 -0.000071 0.009608 1.863064 2.636780 -0.143026 -0.122277 1.461870 0.153076 1.490543 0.000002 21 H 2.891079 11.219888 0.222225 0.027676 1.330614 0.95048699E+01 0.96278741E+02 1.902747 1.727634 -0.977752 2.389322 0.997872 3.715261 10.166049 0.513492 1.177575 -0.732409 0.020505 0.047905 -0.040064 0.065730 0.008220 -0.004480 -0.007938 -0.003787 -0.002831 -0.008636 -0.005631 0.014266 1.992572 1.637910 0.078182 -0.072703 2.258531 -0.752475 2.081275 0.000001 22 H 2.341617 9.642021 5.377256 0.024663 1.208616 0.84381035E+01 0.84395632E+02 1.897066 1.708547 -1.151062 2.306355 0.995562 3.983739 11.453127 0.472053 1.297300 -0.702788 0.043817 0.023295 0.038913 0.063062 0.003847 0.003940 -0.004895 0.002701 0.002100 -0.008643 0.003651 0.004992 2.010543 2.366355 0.378631 0.629231 1.623800 0.351590 2.041475 0.000001 23 H 8.313822 7.645875 13.599575 0.028059 1.377610 0.10116509E+02 0.10336815E+03 1.905061 1.753063 -0.945489 2.403617 0.998247 3.613783 9.709878 0.526204 1.139189 -0.743620 -0.039291 -0.024608 -0.044956 0.064579 0.002146 0.014261 0.000470 0.011057 0.011481 -0.010958 -0.007158 0.018116 1.967397 1.822906 0.356430 0.392860 2.135689 0.471892 1.943597 0.000001 24 H 7.941605 11.020297 3.339221 0.023414 1.260387 0.90592125E+01 0.90389375E+02 1.822696 1.678570 -0.696309 2.516536 0.999801 3.559824 9.570282 0.526332 1.166325 -0.736443 -0.041755 0.025877 0.038421 0.062364 -0.005096 -0.004906 0.006083 0.001604 -0.009342 -0.007707 -0.003246 0.010953 1.884936 1.984806 -0.217756 -0.648603 1.539204 0.164717 2.130797 0.000002 25 H 5.290793 10.836546 11.139020 0.032135 1.255501 0.91098432E+01 0.90086491E+02 1.747552 1.631917 -0.755033 2.493284 0.999706 3.400039 8.798254 0.564990 1.096267 -0.755698 0.013856 -0.039976 0.048667 0.064487 -0.004202 0.000539 -0.008381 -0.011116 -0.007334 -0.008278 -0.004356 0.012634 1.780502 1.437525 -0.088935 0.233389 1.690954 -0.408664 2.213026 0.000002 26 H 1.191487 0.573947 7.906526 0.027830 1.261662 0.89809927E+01 0.89231004E+02 1.801924 1.653484 -0.853696 2.442438 0.999228 3.571141 9.516238 0.540017 1.141582 -0.741927 -0.058952 -0.013444 -0.016193 0.062596 0.007254 0.006000 -0.000658 0.003200 -0.000560 -0.009537 -0.000071 0.009608 1.863065 2.636780 0.143027 0.122277 1.461870 0.153076 1.490543 0.000002 27 H 2.032421 5.411146 7.532252 0.027676 1.330614 0.95048697E+01 0.96278741E+02 1.902747 1.727634 -0.977752 2.389322 0.997872 3.715261 10.166050 0.513491 1.177575 -0.732409 -0.020505 0.047905 -0.040064 0.065730 -0.008220 0.004480 -0.007938 -0.003787 -0.002831 -0.008636 -0.005631 0.014266 1.992572 1.637910 -0.078182 0.072703 2.258531 -0.752475 2.081275 0.000001 28 H 2.581883 3.833279 12.687284 0.024663 1.208617 0.84381142E+01 0.84395756E+02 1.897067 1.708548 -1.151062 2.306355 0.995562 3.983740 11.453127 0.472053 1.297299 -0.702788 -0.043817 0.023295 0.038913 0.063062 -0.003847 -0.003940 -0.004895 0.002701 0.002100 -0.008643 0.003651 0.004992 2.010544 2.366355 -0.378631 -0.629232 1.623801 0.351591 2.041476 0.000001 29 H 6.456678 2.130617 6.289548 0.028059 1.377610 0.10116510E+02 0.10336816E+03 1.905061 1.753063 -0.945489 2.403617 0.998247 3.613784 9.709882 0.526204 1.139189 -0.743620 0.039291 -0.024608 -0.044956 0.064579 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10.097931 10.860972 3.672976 3.313721 9.977630 4.529711 9.455192 0.000000 101 O 8.353604 0.875213 13.703231 -0.684036 44.693629 0.73777418E+03 0.19209746E+05 10.073091 8.488971 -0.288903 1.930411 0.994454 30.089004 82.506348 0.642229 0.366284 -1.132469 -0.098756 -0.022220 0.008387 0.101572 0.025928 -0.025214 0.087750 0.064343 0.011717 -0.113898 0.038922 0.074976 11.085531 15.267581 1.165795 0.832499 10.000723 -2.857741 7.988288 -0.000000 102 O 6.171312 0.998164 13.208196 -0.583284 34.820704 0.48954068E+03 0.11458263E+05 8.377857 6.752396 0.496574 2.209720 0.998751 27.132275 69.625117 0.749235 0.349268 -1.150604 0.041859 -0.041815 0.052366 0.079011 -0.066673 0.047620 0.064697 -0.001410 0.080543 -0.122514 0.047748 0.074766 9.475525 11.235007 -2.852599 4.175726 7.761137 -3.374131 9.430431 0.000001 103 O 7.879176 1.958548 11.014018 -0.690989 44.828326 0.73959885E+03 0.19265095E+05 10.066619 8.483254 -0.145865 1.969821 0.996714 30.199235 82.768533 0.644423 0.364888 -1.133789 0.038775 -0.035756 -0.093556 0.107400 -0.035368 -0.032871 -0.009711 -0.162099 0.119234 -0.115807 0.046904 0.068903 11.094366 10.855050 -0.550881 -1.448820 6.494631 2.097545 15.933416 0.000000 104 O 9.287887 1.911285 9.267360 -0.574976 34.694133 0.49818793E+03 0.11720410E+05 8.399755 6.845242 0.460405 2.202542 0.997939 27.134375 69.976100 0.738144 0.352708 -1.146946 -0.073809 -0.014468 0.009931 0.075867 -0.023859 -0.060427 -0.053868 -0.018334 -0.236526 -0.125624 0.057111 0.068513 9.439125 15.737877 1.526661 -2.232367 5.462911 0.216583 7.116588 0.000001 105 O 0.257991 3.303815 14.253238 -0.692865 46.074147 0.78023262E+03 0.20631863E+05 10.352560 8.789712 -0.339948 1.912814 0.993898 30.519147 84.743015 0.623786 0.371327 -1.126940 0.048067 -0.055375 0.066963 0.099302 -0.037263 -0.030312 -0.066142 0.093546 0.055960 -0.110005 0.047600 0.062405 11.428420 9.063729 -2.114123 3.103218 14.124757 -0.983657 11.096773 -0.000000 106 O 1.044274 1.684262 0.477345 -0.577713 37.879969 0.51666898E+03 0.12271544E+05 8.958625 6.995432 0.405000 2.183335 0.997884 27.273439 70.767572 0.726058 0.355180 -1.144465 0.013002 0.080489 0.008322 0.081956 -0.022981 -0.093557 -0.009359 -0.038869 -0.074712 -0.113391 0.032855 0.080536 10.388833 6.046368 0.152425 0.343072 19.193643 -1.252447 5.926489 0.000000 107 O 0.808242 1.469966 11.750577 -0.684530 45.980171 0.77339590E+03 0.20360028E+05 10.238172 8.703073 -0.238401 1.946475 0.994338 30.140583 82.890662 0.633512 0.367261 -1.132605 0.041918 -0.089954 0.034848 0.105182 0.007339 0.077747 0.016905 -0.048272 -0.207708 -0.117389 0.043628 0.073760 11.218226 9.442171 -3.068569 -0.719666 15.128582 -3.178171 9.083926 -0.000001 108 O 1.054712 10.867785 12.854683 -0.568541 33.631525 0.46661747E+03 0.10791202E+05 8.177378 6.584907 0.429599 2.186816 0.998630 26.952292 68.741404 0.760025 0.348473 -1.151297 0.016496 0.025947 -0.066191 0.072983 0.077228 0.061678 -0.047690 0.026011 0.066006 -0.128334 0.049246 0.079088 9.289929 5.906446 1.025166 -2.102474 9.432935 -5.269458 12.530405 0.000001 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000153 The total net atomic charge of the unit cell is 0.000002 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= 29484 The rms potential error without charges in kcal/mol is= 2.93336 The rms potential error with partial charges in kcal/mol is= 0.61281 The RRMSE value at monopole order= 0.20891 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.60827 The RRMSE value at monopole order with cloud penetration is= 0.20736 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.83948 The RRMSE value at dipole order= 0.28618 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.81801 The RRMSE value at dipole order with cloud penetration= 0.27887 ****************************************************** 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.