54 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 6.758800 0.000000 0.000000 }, { -2.252938 15.026142 0.000000 }, { 2.252938 7.513075 13.013019 }] Mg 2.396805 8.674894 4.088170 1.413175 Mg 4.649739 6.716085 3.456258 1.414146 Mg 6.902673 7.148238 5.468591 1.412872 Mg 4.361995 13.864323 8.924849 1.412914 Mg 2.109061 15.823132 9.556761 1.414543 Mg -0.143873 15.390979 7.544428 1.412364 C 5.047472 9.457005 4.979822 0.669955 C 5.989648 10.318679 5.840894 -0.191837 C 5.333369 11.629785 6.199663 -0.187487 C 0.501503 10.094865 6.087230 0.321048 C 0.541604 7.097223 2.333104 0.670674 C 1.483780 7.412096 1.156337 -0.192065 C 3.080438 14.580320 12.854520 -0.186777 C 2.754435 7.737337 1.226998 0.322325 C 2.794540 5.984989 5.700093 0.671721 C 3.736717 4.808442 6.015789 -0.192378 C 0.827500 18.868329 6.971855 -0.188716 C 5.007371 4.707016 5.698791 0.329781 C 1.711328 13.082212 8.033197 0.669247 C 0.769152 12.220538 7.172125 -0.182967 C 1.425431 10.909432 6.813356 -0.188732 C 6.257297 12.444352 6.925789 0.328137 C 6.217196 15.441994 10.679915 0.669953 C 5.275020 15.127121 11.856682 -0.183014 C 3.678362 7.958897 0.158499 -0.188583 C 4.004365 14.801880 11.786021 0.329243 C 3.964260 16.554228 7.312926 0.671753 C 3.022083 17.730775 6.997230 -0.191689 C 5.931300 3.670888 6.041164 -0.189062 C 1.751429 17.832201 7.314228 0.329802 O 3.834943 9.908014 4.798290 -0.658902 O 5.480711 8.366557 4.585788 -0.699372 O 1.063835 8.877747 5.708291 -0.834721 O 6.087875 6.714507 2.033284 -0.659695 O 0.974844 7.301203 3.474476 -0.699037 O 3.316767 8.017725 2.470522 -0.836363 O 1.582011 5.916696 6.181444 -0.657974 O 3.227778 6.871456 4.952755 -0.701458 O 5.569703 5.643745 4.834206 -0.834973 O 2.923857 12.631203 8.214729 -0.658241 O 1.278089 14.172660 8.427231 -0.700676 O 5.694965 13.661470 7.304728 -0.832056 O 0.670925 15.824710 10.979735 -0.659246 O 5.783956 15.238014 9.538543 -0.701132 O 3.442033 14.521492 10.542497 -0.833540 O 5.176789 16.622521 6.831575 -0.658017 O 3.531022 15.667761 8.060264 -0.700496 O 1.189097 16.895472 8.178813 -0.834286 H 4.256128 11.832563 5.886439 0.160397 H 2.003198 14.207672 12.835521 0.160117 H -0.249672 19.038199 7.304077 0.159641 H 2.475726 10.523936 7.031845 0.160128 H 4.728679 8.340936 0.383233 0.159969 H 7.008472 3.501018 5.708942 0.159588 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 2.396805 8.674894 4.088170 1.413175 28.385112 0.42814440E+03 0.10092169E+05 10.550647 8.979398 -0.890760 1.843509 0.999080 18.674015 54.901584 0.367939 0.706213 -0.926548 -0.039034 0.065194 -0.030238 0.081782 -0.075726 0.056548 -0.074286 -0.082082 -0.076791 -0.083617 -0.064880 0.148497 12.713351 13.957183 0.810882 -0.227702 10.648077 3.992628 13.534792 0.000011 2 Mg 4.649739 6.716085 3.456258 1.414146 28.412923 0.42871998E+03 0.10111334E+05 10.569484 8.994854 -0.898293 1.841683 0.999093 18.669820 54.943521 0.366966 0.707694 -0.925860 -0.039399 -0.058301 -0.041439 0.081661 0.086192 0.037426 0.071107 -0.085874 -0.090978 -0.082756 -0.064843 0.147599 12.739361 13.984866 -0.604535 -0.597982 9.372801 -3.255980 14.860416 0.000011 3 Mg 6.902673 7.148238 5.468591 1.412872 28.341452 0.42765749E+03 0.10076911E+05 10.535831 8.971241 -0.886912 1.844748 0.999076 18.668304 54.858253 0.368328 0.705733 -0.926789 -0.039164 -0.006559 0.071569 0.081847 -0.011532 -0.093672 0.003391 0.040440 0.293690 -0.083677 -0.064294 0.147972 12.683678 13.948779 -0.228410 0.820453 16.196116 -0.739117 7.906138 0.000011 4 Mg 4.361995 13.864323 8.924849 1.412914 28.374454 0.42850547E+03 0.10102924E+05 10.549101 8.983970 -0.888644 1.844190 0.999073 18.677476 54.919902 0.367793 0.706336 -0.926496 0.039210 -0.065238 0.029554 0.081650 -0.076017 0.056217 -0.074299 -0.082523 -0.074670 -0.083360 -0.065161 0.148520 12.703884 13.950308 0.792233 -0.231782 10.624670 3.964065 13.536674 0.000010 5 Mg 2.109061 15.823132 9.556761 1.414543 28.349894 0.42836538E+03 0.10101299E+05 10.556904 8.993430 -0.896387 1.842638 0.999089 18.659646 54.916462 0.366839 0.708056 -0.925704 0.039358 0.057821 0.041422 0.081290 0.086102 0.037530 0.070435 -0.087593 -0.090434 -0.082701 -0.064731 0.147432 12.706789 13.965702 -0.598961 -0.559446 9.367137 -3.236677 14.787529 0.000010 6 Mg -0.143873 15.390979 7.544428 1.412364 28.415803 0.42858397E+03 0.10104205E+05 10.553815 8.980539 -0.887861 1.844107 0.999074 18.684152 54.919645 0.368163 0.705668 -0.926811 0.039016 0.007050 -0.071247 0.081536 -0.011213 -0.093610 0.003170 0.041007 0.293797 -0.083398 -0.064581 0.147980 12.721079 13.969045 -0.237106 0.817814 16.268728 -0.734956 7.925464 0.000011 7 C 5.047472 9.457005 4.979822 0.669955 24.717764 0.24619032E+03 0.50806536E+04 7.893195 5.608488 -0.029766 2.054809 0.999399 21.841908 61.149012 0.619449 0.479128 -1.015440 -0.035675 -0.027573 -0.051933 0.068775 0.004228 -0.062922 -0.059950 -0.017306 0.183848 -0.081429 -0.033377 0.114806 9.999209 11.467710 0.356535 2.109530 11.810951 4.007458 6.718966 -0.000042 8 C 5.989648 10.318679 5.840894 -0.191837 49.524608 0.53908976E+03 0.13276920E+05 11.548828 7.643966 -0.091723 1.934263 0.999055 30.414575 87.383699 0.611874 0.406450 -1.078513 -0.011774 0.028552 0.016078 0.034819 -0.016289 -0.018691 0.008300 -0.091644 0.017795 -0.056339 0.007456 0.048883 15.780552 18.145408 0.849646 3.561305 18.996614 7.367497 10.199633 0.000060 9 C 5.333369 11.629785 6.199663 -0.187487 51.311922 0.60011478E+03 0.15208196E+05 11.861555 8.078568 -0.080846 1.922224 0.999439 31.967573 93.703736 0.592648 0.407817 -1.075715 -0.015439 -0.015627 -0.017582 0.028137 -0.019079 -0.028100 -0.000809 -0.080138 -0.006654 -0.057188 0.010968 0.046220 15.867772 15.887971 1.294040 3.049510 20.755954 8.423257 10.959392 -0.000082 10 C 0.501503 10.094865 6.087230 0.321048 34.305514 0.33951951E+03 0.75471161E+04 9.415250 6.308301 -0.195317 1.941965 0.998495 25.630140 73.011346 0.626900 0.439533 -1.043879 0.032768 -0.092201 -0.017424 0.099390 -0.034108 -0.013295 0.003933 -0.077481 -0.003361 -0.053420 -0.000068 0.053488 12.489766 13.760104 -0.522965 1.801970 15.573609 5.788375 8.135586 0.000054 11 C 0.541604 7.097223 2.333104 0.670674 24.682239 0.24578830E+03 0.50700480E+04 7.884971 5.603322 -0.032267 2.054597 0.999419 21.821101 61.067521 0.619860 0.479028 -1.015541 -0.036111 -0.031642 0.050267 0.069513 -0.056693 0.028231 -0.005806 -0.131968 -0.160511 -0.082078 -0.033076 0.115154 9.985319 11.457983 1.649136 -1.353470 4.516987 0.205288 13.980987 -0.000043 12 C 1.483780 7.412096 1.156337 -0.192065 49.589804 0.54008133E+03 0.13307569E+05 11.558318 7.650870 -0.090422 1.934046 0.999100 30.442627 87.487261 0.611607 0.406438 -1.078512 -0.012228 -0.001281 -0.032488 0.034736 -0.007961 0.023263 0.012089 -0.056322 0.124090 -0.056274 0.006879 0.049395 15.789871 18.159172 2.663980 -2.514213 6.022634 0.128083 23.187808 0.000061 13 C 3.080438 14.580320 12.854520 -0.186777 51.217648 0.59905568E+03 0.15173579E+05 11.846425 8.071093 -0.080594 1.922636 0.999411 31.935936 93.565372 0.593002 0.407783 -1.075814 -0.015558 -0.007850 0.022056 0.028109 -0.014970 0.030119 0.019743 -0.047358 0.089065 -0.056814 0.010466 0.046348 15.841485 15.865283 1.994703 -2.640117 6.106996 0.030070 25.552176 -0.000081 14 C 2.754435 7.737337 1.226998 0.322325 34.250278 0.33890460E+03 0.75301810E+04 9.407496 6.303914 -0.201347 1.940724 0.998511 25.603848 72.925289 0.626908 0.439718 -1.043749 0.033715 0.030846 0.089530 0.100518 0.004726 0.036747 0.016247 -0.043604 0.099872 -0.053997 -0.000504 0.054501 12.477918 13.746870 1.822042 -0.450171 4.978763 0.326960 18.708121 0.000056 15 C 2.794540 5.984989 5.700093 0.671721 24.689074 0.24579733E+03 0.50706039E+04 7.888373 5.604884 -0.027792 2.055873 0.999363 21.822457 61.086263 0.619493 0.479278 -1.015344 -0.036054 0.058572 0.001562 0.068797 0.053006 0.035017 0.065335 -0.028058 0.154468 -0.082285 -0.032421 0.114706 9.995424 11.430883 -2.032298 -0.737692 11.480628 -4.216357 7.074761 -0.000044 16 C 3.736717 4.808442 6.015789 -0.192378 49.618453 0.53883238E+03 0.13266591E+05 11.556110 7.636438 -0.090159 1.934495 0.999051 30.408195 87.300513 0.612973 0.405844 -1.079111 -0.012992 -0.026875 0.016945 0.034325 0.024350 -0.003775 -0.021324 -0.070485 0.078219 -0.055971 0.006440 0.049531 15.818516 18.137156 -3.569608 -1.011423 18.880964 -7.530640 10.437428 0.000061 17 C 0.827500 18.868329 6.971855 -0.188716 51.372077 0.60066828E+03 0.15224813E+05 11.867872 8.080590 -0.070389 1.924944 0.999431 31.984688 93.743389 0.592797 0.407646 -1.075893 -0.014949 0.024701 -0.004180 0.029173 0.032857 -0.002832 -0.019002 -0.044063 0.092043 -0.055407 0.009330 0.046077 15.877922 15.931322 -3.285681 -0.401322 20.695993 -8.447151 11.006450 -0.000078 18 C 5.007371 4.707016 5.698791 0.329781 34.603617 0.33745321E+03 0.74906553E+04 9.478406 6.296927 -0.227057 1.934054 0.998476 25.524257 72.687503 0.626217 0.440631 -1.043102 0.035924 0.057288 -0.070254 0.097509 0.027122 -0.023433 -0.022731 -0.047247 0.069495 -0.049891 -0.004973 0.054863 12.630238 13.737658 -1.381117 -1.286100 15.333046 -6.275164 8.820009 0.000047 19 C 1.711328 13.082212 8.033197 0.669247 24.775733 0.24647340E+03 0.50881554E+04 7.907198 5.612458 -0.028383 2.055402 0.999437 21.855618 61.205163 0.619082 0.479256 -1.015333 0.035342 0.027165 0.051390 0.068029 0.004662 -0.063802 -0.059188 -0.019106 0.185073 -0.081779 -0.033444 0.115222 10.021134 11.489186 0.405464 2.152244 11.829295 4.014162 6.744921 -0.000041 20 C 0.769152 12.220538 7.172125 -0.182967 49.953496 0.53460594E+03 0.13137442E+05 11.616746 7.613933 -0.114669 1.929229 0.998905 30.261472 86.813649 0.612934 0.406645 -1.078514 0.012737 -0.032999 -0.017202 0.039333 -0.016932 -0.018138 0.011339 -0.094204 0.009879 -0.056112 0.003366 0.052746 15.959520 18.099563 0.898921 3.569489 19.423601 7.581517 10.355396 0.000057 21 C 1.425431 10.909432 6.813356 -0.188732 51.150918 0.60071193E+03 0.15226693E+05 11.825449 8.071835 -0.070346 1.924026 0.999487 32.026822 93.879289 0.594097 0.406733 -1.076461 0.018279 0.033158 0.027636 0.046875 -0.010581 -0.023265 0.000274 -0.069821 -0.004210 -0.047314 0.009707 0.037607 15.801500 15.589693 0.053279 2.314577 21.147886 8.290933 10.666922 -0.000085 22 C 6.257297 12.444352 6.925789 0.328137 34.731321 0.33785674E+03 0.75017190E+04 9.503593 6.300778 -0.227019 1.933963 0.998457 25.532691 72.717471 0.626024 0.440643 -1.043113 -0.035304 0.089050 0.015513 0.097041 -0.033688 -0.010838 0.007161 -0.076113 -0.012996 -0.049955 -0.004929 0.054884 12.689456 13.754296 -0.468941 1.817254 16.004589 6.008440 8.309484 0.000050 23 C 6.217196 15.441994 10.679915 0.669953 24.742001 0.24611564E+03 0.50788906E+04 7.899684 5.608165 -0.033557 2.054271 0.999453 21.840485 61.150119 0.619359 0.479219 -1.015360 0.035971 0.030813 -0.049702 0.068656 -0.057671 0.028195 -0.005892 -0.132867 -0.156905 -0.082369 -0.033194 0.115563 10.009800 11.475877 1.659089 -1.421590 4.535352 0.193919 14.018171 -0.000041 24 C 5.275020 15.127121 11.856682 -0.183014 50.027734 0.53554779E+03 0.13166606E+05 11.627889 7.620676 -0.113728 1.928907 0.998955 30.288767 86.916681 0.612647 0.406649 -1.078493 0.013270 0.002152 0.036991 0.039358 -0.007201 0.023499 0.012958 -0.052319 0.136007 -0.056071 0.002741 0.053330 15.974224 18.114500 2.646722 -2.561732 6.061732 0.136156 23.746439 0.000057 25 C 3.678362 7.958897 0.158499 -0.188583 51.098476 0.59999329E+03 0.15203352E+05 11.814330 8.063904 -0.069686 1.924323 0.999449 32.013816 93.813770 0.594754 0.406420 -1.076708 0.018411 0.007425 -0.042310 0.046736 -0.015157 0.020263 0.016580 -0.041048 0.079906 -0.047095 0.009227 0.037868 15.784842 15.580259 1.980821 -1.198820 6.101902 0.393788 25.672364 -0.000088 26 C 4.004365 14.801880 11.786021 0.329243 34.669963 0.33728141E+03 0.74860178E+04 9.495098 6.297102 -0.232746 1.932843 0.998485 25.507733 72.640546 0.625932 0.440880 -1.042936 -0.036151 -0.031279 -0.085810 0.098227 0.006671 0.035142 0.016574 -0.036379 0.107467 -0.050420 -0.005462 0.055882 12.673562 13.740542 1.808359 -0.501656 5.025341 0.325504 19.254803 0.000050 27 C 3.964260 16.554228 7.312926 0.671753 24.680696 0.24570670E+03 0.50681548E+04 7.886659 5.603876 -0.026295 2.056534 0.999364 21.815234 61.058133 0.619558 0.479282 -1.015364 0.036042 -0.058637 -0.001778 0.068851 0.052906 0.035181 0.065461 -0.028264 0.153973 -0.082107 -0.032710 0.114817 9.992621 11.426657 -2.029507 -0.737447 11.472573 -4.217805 7.078634 -0.000045 28 C 3.022083 17.730775 6.997230 -0.191689 49.574252 0.53838411E+03 0.13252644E+05 11.549644 7.633456 -0.089975 1.934730 0.999050 30.393091 87.244305 0.613076 0.405865 -1.079110 0.013014 0.026741 -0.016926 0.034219 0.024510 -0.003726 -0.021056 -0.070505 0.078765 -0.056161 0.006815 0.049346 15.807285 18.125616 -3.563962 -1.008970 18.863714 -7.525991 10.432526 0.000063 29 C 5.931300 3.670888 6.041164 -0.189062 51.385680 0.60083610E+03 0.15230068E+05 11.869466 8.081433 -0.069946 1.925012 0.999432 31.990405 93.761978 0.592800 0.407617 -1.075916 0.014989 -0.024860 0.004205 0.029332 0.032797 -0.002724 -0.018979 -0.044101 0.091703 -0.055324 0.009366 0.045958 15.880109 15.935473 -3.287415 -0.400407 20.695577 -8.448812 11.009276 -0.000079 30 C 1.751429 17.832201 7.314228 0.329802 34.593262 0.33738472E+03 0.74886992E+04 9.476552 6.296317 -0.225942 1.934497 0.998478 25.519965 72.671402 0.626248 0.440635 -1.043107 -0.035932 -0.057233 0.070149 0.097405 0.027017 -0.023283 -0.022454 -0.047207 0.069804 -0.049839 -0.004684 0.054524 12.626866 13.733402 -1.378892 -1.284401 15.331705 -6.272640 8.815491 0.000046 31 O 3.834943 9.908014 4.798290 -0.658902 37.748282 0.53555000E+03 0.12828803E+05 8.881675 7.051445 0.375751 2.157989 0.996168 28.413657 73.930842 0.734400 0.348167 -1.150708 0.054409 0.048382 0.037141 0.081735 -0.041701 -0.022101 -0.041718 0.094080 -0.020164 -0.086936 0.020101 0.066836 10.652366 16.399985 0.330093 2.522511 8.698255 2.169710 6.858857 0.000014 32 O 5.480711 8.366557 4.585788 -0.699372 47.960009 0.69235612E+03 0.17750567E+05 10.501039 8.148716 -0.124232 1.974253 0.997113 30.091922 81.991631 0.664268 0.359650 -1.137177 -0.010992 0.087160 -0.016180 0.089328 0.004990 -0.073214 -0.046721 -0.044284 0.158790 -0.090845 -0.017585 0.108430 12.974819 11.557673 -2.287142 0.230788 18.745444 4.894351 8.621341 0.000008 33 O 1.063835 8.877747 5.708291 -0.834721 57.359410 0.78820283E+03 0.20752199E+05 11.692830 8.461733 0.148814 2.029940 0.998871 32.055004 86.838240 0.682917 0.340653 -1.159454 -0.038042 0.147132 0.095575 0.179526 -0.063904 -0.012398 0.020103 -0.071285 -0.044054 -0.065835 -0.020214 0.086049 15.778255 12.245750 -4.536172 -2.715724 24.209958 8.264872 10.879057 -0.000001 34 O 6.087875 6.714507 2.033284 -0.659695 37.774607 0.53591072E+03 0.12839510E+05 8.885970 7.053250 0.375361 2.157740 0.996162 28.425143 73.964901 0.734400 0.348111 -1.150763 0.054319 0.007329 -0.061443 0.082338 0.001292 0.047307 0.004578 0.029774 -0.210653 -0.086744 0.020204 0.066539 10.658014 16.416926 2.026089 -1.547608 5.442408 -0.287165 10.114708 0.000015 35 O 0.974844 7.301203 3.474476 -0.699037 47.925804 0.69167161E+03 0.17729231E+05 10.498035 8.146215 -0.129481 1.972674 0.996977 30.082927 81.967402 0.664161 0.359785 -1.137032 -0.010931 -0.058281 -0.066562 0.089144 -0.065868 0.032122 -0.001426 -0.128579 -0.091163 -0.090995 -0.017655 0.108649 12.967266 11.552030 1.340107 1.876216 6.907776 1.947214 20.441991 0.000008 36 O 3.316767 8.017725 2.470522 -0.836363 57.450057 0.78951319E+03 0.20795353E+05 11.704210 8.467972 0.150874 2.030218 0.998908 32.079224 86.922217 0.682761 0.340589 -1.159507 -0.038149 0.009677 -0.174758 0.179135 0.021896 0.061166 0.014882 -0.010639 0.136831 -0.065779 -0.019888 0.085667 15.796116 12.251222 -0.085793 5.280430 7.060189 1.645569 28.076936 -0.000001 37 O 1.582011 5.916696 6.181444 -0.657974 37.667482 0.53488508E+03 0.12808826E+05 8.868027 7.047312 0.364333 2.154591 0.996123 28.398283 73.877855 0.734581 0.348191 -1.150695 0.052826 -0.057443 0.021741 0.081012 0.039815 -0.024500 0.037042 0.101794 0.005186 -0.086613 0.020417 0.066196 10.622837 16.324223 -2.395440 -0.982312 9.178454 -1.886633 6.365834 0.000016 38 O 3.227778 6.871456 4.952755 -0.701458 48.127634 0.69473027E+03 0.17828107E+05 10.527984 8.164330 -0.130070 1.971935 0.997157 30.139323 82.180625 0.663378 0.359796 -1.136971 -0.011206 -0.028391 0.083205 0.088627 0.060839 0.041636 0.048635 -0.047725 0.153459 -0.091367 -0.018124 0.109491 13.016222 11.570166 0.916521 -2.087625 15.451251 -6.867835 12.027248 0.000008 39 O 5.569703 5.643745 4.834206 -0.834973 57.247583 0.78433663E+03 0.20627357E+05 11.687094 8.444157 0.134393 2.026939 0.998707 32.018068 86.721592 0.683162 0.340911 -1.159104 -0.034862 -0.157108 0.078960 0.179257 0.040197 -0.049284 -0.035714 -0.043918 0.026693 -0.063820 -0.021072 0.084892 15.779866 12.198421 4.634397 -2.564926 21.400436 -9.920229 13.740740 -0.000000 40 O 2.923857 12.631203 8.214729 -0.658241 37.662032 0.53670917E+03 0.12866719E+05 8.865538 7.062648 0.368558 2.153622 0.996460 28.483699 74.202560 0.733078 0.348520 -1.150131 -0.053403 -0.047831 -0.038666 0.081454 -0.040635 -0.022473 -0.044174 0.102556 -0.014893 -0.091050 0.022331 0.068719 10.580931 16.383158 0.254968 2.519658 8.566626 2.056086 6.793007 0.000014 41 O 1.278089 14.172660 8.427231 -0.700676 48.017536 0.69277873E+03 0.17764165E+05 10.509938 8.149830 -0.121529 1.974652 0.997128 30.114824 82.061221 0.664388 0.359529 -1.137269 0.011777 -0.087172 0.017367 0.089662 0.004771 -0.073839 -0.046887 -0.044737 0.160798 -0.091719 -0.017538 0.109256 13.002520 11.565331 -2.271618 0.244476 18.816987 4.903163 8.625241 0.000008 42 O 5.694965 13.661470 7.304728 -0.832056 57.257794 0.78232312E+03 0.20561726E+05 11.694726 8.435709 0.127292 2.025452 0.998630 31.973923 86.582770 0.683195 0.341105 -1.158909 0.033997 -0.146747 -0.095828 0.178532 -0.062914 -0.010357 0.021966 -0.069476 -0.049487 -0.063737 -0.022095 0.085832 15.828425 12.208279 -4.589483 -2.755957 24.339529 8.328541 10.937468 -0.000001 43 O 0.670925 15.824710 10.979735 -0.659246 37.714375 0.53768045E+03 0.12895864E+05 8.873538 7.068827 0.367087 2.152854 0.996452 28.504296 74.273704 0.732788 0.348499 -1.150145 -0.053201 -0.009456 0.061552 0.081905 0.000476 0.046582 0.002840 0.030558 -0.227902 -0.091065 0.022723 0.068341 10.589771 16.398526 2.058139 -1.480771 5.458801 -0.259182 9.911987 0.000015 44 O 5.783956 15.238014 9.538543 -0.701132 48.075252 0.69368403E+03 0.17794010E+05 10.520149 8.156754 -0.128003 1.972277 0.997000 30.130515 82.131697 0.663880 0.359670 -1.137105 0.012161 0.058404 0.066415 0.089274 -0.066128 0.032545 -0.001724 -0.129061 -0.091276 -0.091499 -0.017610 0.109109 13.017335 11.576427 1.343815 1.851088 6.932439 1.960603 20.543139 0.000008 45 O 3.442033 14.521492 10.542497 -0.833540 57.299896 0.78356546E+03 0.20602644E+05 11.699349 8.441803 0.129501 2.025757 0.998675 31.997386 86.664987 0.683018 0.341057 -1.158945 0.033985 -0.010980 0.174599 0.178214 0.023212 0.059318 0.014807 -0.005567 0.139554 -0.063629 -0.021767 0.085395 15.826898 12.216471 -0.093380 5.349736 7.072155 1.631463 28.192068 -0.000001 46 O 5.176789 16.622521 6.831575 -0.658017 37.677660 0.53489737E+03 0.12809214E+05 8.870258 7.047461 0.365313 2.154920 0.996129 28.398072 73.877955 0.734561 0.348198 -1.150687 -0.052882 0.057053 -0.021456 0.080696 0.039833 -0.024314 0.037033 0.101995 0.004935 -0.086606 0.020357 0.066250 10.626566 16.327609 -2.400634 -0.983812 9.182547 -1.887092 6.369541 0.000016 47 O 3.531022 15.667761 8.060264 -0.700496 48.043720 0.69327762E+03 0.17781333E+05 10.516112 8.155612 -0.129205 1.972518 0.997156 30.117482 82.096293 0.663761 0.359780 -1.136995 0.011157 0.027628 -0.083615 0.088765 0.060903 0.041531 0.048938 -0.048115 0.152512 -0.091319 -0.018307 0.109626 13.002135 11.551913 0.918479 -2.076626 15.422252 -6.872569 12.032239 0.000008 48 O 1.189097 16.895472 8.178813 -0.834286 57.220387 0.78419809E+03 0.20623281E+05 11.684607 8.444602 0.132549 2.026517 0.998707 32.010141 86.705789 0.682984 0.341007 -1.158996 0.034628 0.156595 -0.078520 0.178567 0.040406 -0.049460 -0.035797 -0.044167 0.026786 -0.064112 -0.021095 0.085208 15.776287 12.195684 4.637221 -2.560546 21.409262 -9.911291 13.723914 -0.000000 49 H 4.256128 11.832563 5.886439 0.160397 2.043506 0.17254739E+02 0.20268557E+03 2.539328 2.333887 -1.561198 2.111598 0.990754 4.147645 12.183980 0.440463 1.183811 -0.732134 -0.052794 0.008903 -0.019436 0.056958 -0.011489 0.011578 -0.002048 0.010883 -0.039075 -0.017911 -0.004700 0.022612 2.671030 3.609265 -0.130564 0.266376 2.337286 0.268416 2.066541 -0.000019 50 H 2.003198 14.207672 12.835521 0.160117 2.038188 0.17196701E+02 0.20177430E+03 2.531410 2.327176 -1.552033 2.114864 0.990742 4.143727 12.153855 0.442019 1.180986 -0.732787 -0.052837 -0.021355 0.001864 0.057020 0.015864 0.004228 0.007088 0.019746 -0.013105 -0.017906 -0.004872 0.022778 2.662204 3.596657 0.295188 -0.019960 1.896924 -0.016816 2.493033 -0.000019 51 H -0.249672 19.038199 7.304077 0.159641 2.042534 0.17228634E+02 0.20228593E+03 2.537765 2.331479 -1.555417 2.113937 0.990945 4.146559 12.174766 0.440908 1.183159 -0.732294 -0.052524 0.012334 0.017630 0.056761 -0.004205 -0.015486 -0.005037 0.023492 -0.001560 -0.017761 -0.004700 0.022461 2.670548 3.615483 -0.155934 -0.243643 2.362169 -0.247907 2.033991 -0.000019 52 H 2.475726 10.523936 7.031845 0.160128 2.085115 0.17748039E+02 0.20993869E+03 2.580862 2.373637 -1.592535 2.101316 0.990310 4.141855 12.206444 0.434965 1.190445 -0.731167 0.050011 -0.027235 0.010786 0.057959 -0.012649 0.011181 -0.003010 0.009144 -0.043799 -0.018828 -0.005042 0.023870 2.714242 3.667364 -0.340848 0.148969 2.417475 0.236657 2.057887 -0.000017 53 H 4.728679 8.340936 0.383233 0.159969 2.093232 0.17834517E+02 0.21127031E+03 2.590965 2.382129 -1.583922 2.105140 0.990326 4.146775 12.239750 0.433340 1.193165 -0.730569 0.050126 0.022906 0.018212 0.058043 0.016035 0.005361 0.008856 0.019268 -0.012736 -0.018663 -0.005139 0.023802 2.725349 3.684573 0.301908 0.222168 1.948873 0.037705 2.542601 -0.000017 54 H 7.008472 3.501018 5.708942 0.159588 2.043610 0.17239546E+02 0.20244211E+03 2.538330 2.331948 -1.555756 2.113633 0.990955 4.147995 12.179043 0.440949 1.182887 -0.732350 0.052495 -0.012369 -0.017580 0.056725 -0.004158 -0.015478 -0.005015 0.023506 -0.001577 -0.017716 -0.004742 0.022458 2.671188 3.616549 -0.156046 -0.243660 2.362702 -0.247994 2.034312 -0.000019 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000000 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= 180020 The rms potential error without charges in kcal/mol is= 3.42737 The rms potential error with partial charges in kcal/mol is= 0.30625 The RRMSE value at monopole order= 0.08935 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.30791 The RRMSE value at monopole order with cloud penetration is= 0.08984 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.50502 The RRMSE value at dipole order= 0.14735 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.48399 The RRMSE value at dipole order with cloud penetration= 0.14121 ****************************************************** 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.