138 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 11.094200 0.000000 0.000000 }, { -3.283419 10.597190 0.000000 }, { -2.160609 -2.931382 20.726522 }] Mg 8.838134 4.718248 4.026956 1.450488 Mg 4.839320 -0.707099 6.336305 1.450487 Mg -3.187962 2.947560 16.699566 1.450488 Mg 0.810852 8.372907 14.390217 1.450487 Mg 6.997887 1.888263 5.181630 1.419571 Mg -1.347715 5.777545 15.544891 1.419571 H 6.430232 9.943352 3.094470 0.124193 H -0.721796 2.479645 0.630086 0.121248 H 7.493918 8.505556 1.616669 0.117846 H 5.828173 6.200420 1.595942 0.116222 H 4.210138 2.515028 2.020836 0.107064 H 2.843145 4.781594 20.506821 0.109919 H -3.166197 6.493523 8.207703 0.116395 H 8.569617 2.499241 8.066762 0.126161 H -3.203941 6.442314 10.510419 0.101721 H -0.864343 0.046519 7.268791 0.124193 H 4.148296 9.087088 9.733175 0.121248 H 0.823848 -0.543987 8.746592 0.117846 H 2.532726 1.729358 8.767319 0.116222 H 5.574145 4.365628 8.342425 0.107064 H 0.843937 2.069191 10.582962 0.109919 H -0.409204 10.234042 2.155558 0.116394 H 6.879448 0.206122 2.296499 0.126161 H -2.532069 7.353869 20.579364 0.101722 H -0.780060 -2.277544 17.632052 0.124193 H 6.371968 5.186163 20.096436 0.121248 H -1.843746 -0.839748 19.109853 0.117846 H -0.178001 1.465388 19.130580 0.116222 H 1.440034 5.150780 18.705686 0.107064 H 2.807027 2.884214 0.219701 0.109919 H 8.816369 1.172285 12.518819 0.116395 H -2.919445 5.166567 12.659760 0.126162 H 8.854113 1.223494 10.216103 0.101721 H 6.514515 7.619289 13.457731 0.124193 H 1.501876 -1.421280 10.993347 0.121248 H 4.826324 8.209795 11.979930 0.117846 H 3.117446 5.936450 11.959203 0.116222 H 0.076027 3.300180 12.384097 0.107064 H 4.806235 5.596617 10.143560 0.109919 H 6.059376 -2.568234 18.570964 0.116394 H -1.229276 7.459686 18.430023 0.126161 H 8.182241 0.311939 0.147158 0.101722 C 9.148076 1.965510 2.924098 0.648289 C 9.920401 1.065632 1.981248 -0.027487 C 10.055453 -0.316538 2.275565 -0.108403 C 10.427658 1.549142 0.810407 -0.165368 C -2.214737 -2.240182 20.574804 0.080379 C 7.389288 9.423257 1.391993 -0.147045 C 6.117335 4.061605 3.113124 0.661596 C 5.162693 4.336622 1.974823 -0.029722 C 5.213198 5.534942 1.311782 -0.170291 C 4.360691 5.795903 0.207680 0.081309 C 4.248322 3.343512 1.557805 -0.109224 C 2.236306 4.102770 20.233853 -0.151415 C 8.309196 4.556033 6.438694 0.627847 C 8.247901 4.477688 7.926237 -0.016875 C -3.040089 5.669685 8.664101 -0.111183 C 8.446884 3.293941 8.571660 -0.139966 C 8.474161 3.234616 9.995158 0.084493 C -3.046964 5.640791 10.026040 -0.133624 C 7.560468 -0.188461 7.439163 0.648289 C 8.648607 -0.659860 8.382013 -0.027487 C -1.085373 -0.379797 8.087696 -0.108403 C 8.336885 -1.287491 9.552854 -0.165368 C 6.054222 8.978636 10.514979 0.080378 C -0.083707 -0.715646 8.971268 -0.147045 C 4.661303 2.086150 7.250137 0.661596 C 4.116073 2.916631 8.388438 -0.029722 C 2.986384 2.513736 9.051479 -0.170291 C 2.484807 3.250819 10.155581 0.081309 C 4.794076 4.083959 8.805456 -0.109224 C 1.312751 2.849747 10.855930 -0.151415 C 4.837724 -0.153848 3.924567 0.627847 C 4.894418 -0.072112 2.437024 -0.016876 C 3.698468 -0.239785 1.699160 -0.111183 C 6.084026 0.088159 1.791601 -0.139966 C 6.148766 0.079662 0.368103 0.084493 C 0.440614 10.372523 0.337221 -0.133625 C -3.497904 5.700298 17.802424 0.648289 C -4.270229 6.600176 18.745274 -0.027487 C -1.121862 -2.614844 18.450957 -0.108403 C -4.777486 6.116666 19.916115 -0.165368 C 7.864909 9.905990 0.151718 0.080379 C -1.739116 -1.757449 19.334529 -0.147045 C -0.467163 3.604203 17.613398 0.661596 C 0.487479 3.329186 18.751699 -0.029723 C 0.436974 2.130866 19.414740 -0.170291 C 1.289481 1.869905 20.518842 0.081307 C 1.401850 4.322296 19.168717 -0.109217 C 3.413866 3.563038 0.492669 -0.151409 C -2.659024 3.109775 14.287828 0.627847 C -2.597729 3.188120 12.800285 -0.016876 C -2.403939 1.996123 12.062421 -0.111183 C -2.796712 4.371867 12.154862 -0.139966 C -2.823989 4.431192 10.731364 0.084492 C 8.697136 2.025017 10.700482 -0.133625 C -1.910296 7.854269 13.287359 0.648289 C -2.998435 8.325668 12.344509 -0.027487 C -4.358655 8.045605 12.638826 -0.108403 C -2.686713 8.953299 11.173668 -0.165368 C -0.404050 -1.312828 10.211543 0.080379 C 5.733879 8.381454 11.755254 -0.147045 C 0.988869 5.579658 13.476385 0.661596 C 1.534099 4.749177 12.338084 -0.029723 C 2.663788 5.152072 11.675043 -0.170291 C 3.165365 4.414989 10.570941 0.081307 C 0.856096 3.581849 11.921066 -0.109217 C 4.337421 4.816061 9.870592 -0.151409 C 0.812448 7.819656 16.801955 0.627847 C 0.755754 7.737920 18.289498 -0.016876 C 5.235123 -2.691597 19.027362 -0.111183 C -0.433854 7.577649 18.934921 -0.139966 C -0.498594 7.586146 20.358419 0.084492 C 5.209558 -2.706715 20.389301 -0.133625 O 9.222629 3.197059 2.739424 -0.708562 O 8.494696 1.378275 3.832541 -0.625098 O 6.985669 4.937764 3.334276 -0.721907 O 5.990699 2.969217 3.728494 -0.642725 O -2.565426 5.661328 5.896903 -0.647282 O 8.231649 3.495927 5.727360 -0.728782 O 6.406156 -0.624161 7.623837 -0.708562 O 7.928022 0.609446 6.530720 -0.625098 O 4.081385 0.997410 7.028985 -0.721907 O 5.667275 2.530414 6.634767 -0.642725 O 0.563512 9.906480 4.466358 -0.647282 O 5.827387 0.233972 4.635901 -0.728781 O -3.572457 4.468749 17.987098 -0.708562 O -2.844524 6.287533 16.893981 -0.625098 O -1.335497 2.728044 17.392246 -0.721907 O -0.340527 4.696591 16.998028 -0.642725 O 8.215598 2.004480 14.829619 -0.647282 O -2.581477 4.169881 14.999162 -0.728781 O -0.755984 8.289969 13.102685 -0.708562 O -2.277850 7.056362 14.195802 -0.625098 O 1.568787 6.668398 13.697537 -0.721907 O -0.017103 5.135394 14.091755 -0.642725 O 5.086660 -2.240672 16.260164 -0.647282 O -0.177215 7.431836 16.090621 -0.728782 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 8.838134 4.718248 4.026956 1.450488 26.986260 0.45369235E+03 0.10797618E+05 10.269933 9.323575 -1.065083 1.810698 0.999625 17.729678 51.547471 0.358183 0.718513 -0.927072 0.118263 0.098151 -0.061716 0.165616 0.063719 -0.028657 -0.112563 0.052387 -0.141922 -0.141634 0.001022 0.140611 11.197095 9.848257 -0.129588 -0.294302 9.452079 2.090644 14.290950 0.000003 2 Mg 4.839320 -0.707099 6.336305 1.450487 26.986267 0.45369256E+03 0.10797624E+05 10.269935 9.323577 -1.065083 1.810698 0.999625 17.729681 51.547481 0.358183 0.718513 -0.927072 -0.058753 -0.142013 0.061716 0.165616 0.037747 -0.099039 -0.060687 -0.115262 -0.141922 -0.141634 0.001022 0.140611 11.197096 9.560052 -0.218887 2.084087 9.740286 0.337622 14.290951 0.000003 3 Mg -3.187962 2.947560 16.699566 1.450488 26.986273 0.45369261E+03 0.10797626E+05 10.269937 9.323578 -1.065083 1.810698 0.999625 17.729681 51.547486 0.358183 0.718513 -0.927072 -0.118263 -0.098151 0.061716 0.165616 0.063719 -0.028657 -0.112563 0.052387 -0.141922 -0.141634 0.001022 0.140611 11.197099 9.848260 -0.129588 -0.294303 9.452082 2.090645 14.290956 0.000003 4 Mg 0.810852 8.372907 14.390217 1.450487 26.986269 0.45369262E+03 0.10797626E+05 10.269936 9.323577 -1.065083 1.810698 0.999625 17.729682 51.547485 0.358183 0.718513 -0.927072 0.058753 0.142013 -0.061716 0.165616 0.037747 -0.099039 -0.060687 -0.115263 -0.141922 -0.141634 0.001022 0.140611 11.197097 9.560053 -0.218887 2.084087 9.740287 0.337622 14.290952 0.000003 5 Mg 6.997887 1.888263 5.181630 1.419571 24.944147 0.32644302E+03 0.73159192E+04 10.137492 8.163112 -1.133123 1.752434 0.999384 19.605835 59.471240 0.357034 0.765483 -0.892493 0.008325 -0.006136 0.000000 0.010342 -0.005756 0.028291 0.038384 0.003567 -0.060369 -0.057234 0.016088 0.041146 12.509142 10.614347 -0.174121 -0.304835 10.506448 -0.413579 16.406632 0.000002 6 Mg -1.347715 5.777545 15.544891 1.419571 24.944147 0.32644303E+03 0.73159192E+04 10.137492 8.163112 -1.133123 1.752434 0.999384 19.605835 59.471238 0.357034 0.765483 -0.892493 -0.008325 0.006136 -0.000000 0.010342 -0.005756 0.028291 0.038384 0.003567 -0.060369 -0.057234 0.016088 0.041146 12.509142 10.614346 -0.174121 -0.304835 10.506448 -0.413580 16.406632 0.000003 7 H 6.430232 9.943352 3.094470 0.124193 1.115022 0.80297573E+01 0.77800166E+02 1.689834 1.592021 -0.922724 2.443517 0.998880 3.242425 8.612496 0.534074 1.183659 -0.733144 -0.015476 -0.017130 0.037275 0.043845 0.002706 -0.007941 -0.010280 -0.019579 0.020046 -0.015961 -0.002712 0.018672 1.735956 1.552621 0.021013 -0.332624 1.530201 -0.167065 2.125047 0.000001 8 H -0.721796 2.479645 0.630086 0.121248 1.245722 0.96623669E+01 0.98765616E+02 1.870831 1.787136 -1.108482 2.352444 0.996962 3.526674 9.852176 0.483416 1.239547 -0.719501 -0.002116 0.036401 -0.006029 0.036957 -0.000325 -0.005827 -0.007453 -0.016072 -0.004347 -0.011881 -0.001122 0.013004 1.895155 1.640916 -0.034233 -0.146378 2.396588 -0.049142 1.647961 0.000001 9 H 7.493918 8.505556 1.616669 0.117846 1.106747 0.79307917E+01 0.76898615E+02 1.702897 1.597142 -0.851500 2.472569 0.999043 3.325125 8.947158 0.523724 1.206151 -0.726901 0.002176 -0.034303 0.010849 0.036043 -0.003581 -0.011179 -0.002883 -0.019795 0.015173 -0.018649 0.007770 0.010878 1.747312 1.457739 -0.032960 -0.032009 2.308658 -0.188603 1.475538 0.000001 10 H 5.828173 6.200420 1.595942 0.116222 1.151542 0.86108805E+01 0.85945786E+02 1.789175 1.693961 -1.276588 2.268926 0.994927 3.652850 10.249294 0.491064 1.249657 -0.714472 0.021061 0.024809 0.012642 0.034912 0.007468 0.003733 -0.000792 -0.014178 -0.004751 -0.010997 -0.000138 0.011135 1.819216 1.805063 0.374000 0.275772 2.059544 0.032219 1.593042 0.000000 11 H 4.210138 2.515028 2.020836 0.107064 1.245573 0.93698071E+01 0.96082274E+02 1.923194 1.794648 -1.399915 2.200409 0.993980 3.905351 11.323167 0.463377 1.289019 -0.704780 -0.003175 -0.030943 0.019432 0.036676 0.009027 0.000179 -0.007672 -0.004153 0.005362 -0.012134 0.000013 0.012121 1.991244 1.552783 -0.049864 0.141935 2.591540 -0.486344 1.829408 0.000000 12 H 2.843145 4.781594 20.506821 0.109919 1.067926 0.78247417E+01 0.77045776E+02 1.773019 1.669855 -1.171009 2.318858 0.994936 3.729990 10.752448 0.465488 1.336346 -0.695356 0.021784 0.026309 0.009294 0.035399 0.007010 0.009299 -0.006708 -0.005288 -0.000481 -0.015810 0.007525 0.008285 1.817039 1.851069 0.456713 0.234166 2.115470 0.126009 1.484578 0.000000 13 H -3.166197 6.493523 8.207703 0.116395 1.180114 0.88227797E+01 0.88781565E+02 1.844116 1.736048 -1.112664 2.350832 0.996304 3.618343 10.263244 0.475159 1.281001 -0.708590 -0.006992 0.033079 -0.018554 0.038566 -0.004675 0.003069 -0.001195 -0.020755 0.011550 -0.013740 0.003721 0.010019 1.890536 1.441670 -0.137209 0.035090 2.406881 -0.337469 1.823059 0.000001 14 H 8.569617 2.499241 8.066762 0.126161 1.065357 0.78983133E+01 0.78557838E+02 1.821155 1.717269 -1.362460 2.237889 0.992704 3.850907 11.442661 0.439823 1.400146 -0.681998 0.003404 -0.030190 -0.020971 0.036916 -0.003517 -0.005078 -0.000888 -0.010127 0.006358 -0.009483 0.004025 0.005457 1.873247 1.448988 -0.118298 0.029392 2.243659 0.414370 1.927095 0.000001 15 H -3.203941 6.442314 10.510419 0.101721 1.100478 0.78641804E+01 0.77983363E+02 1.832748 1.687933 -1.498866 2.148909 0.992295 4.054526 11.954145 0.454642 1.358590 -0.688480 -0.007036 0.027699 0.015900 0.032703 -0.005894 0.001298 -0.002522 -0.014219 0.022483 -0.012988 0.003507 0.009482 1.921629 1.432870 -0.202181 -0.043458 2.535965 0.510210 1.796052 0.000001 16 H -0.864343 0.046519 7.268791 0.124193 1.115021 0.80297516E+01 0.77800092E+02 1.689833 1.592020 -0.922723 2.443517 0.998880 3.242425 8.612493 0.534074 1.183658 -0.733144 0.011783 0.019852 -0.037275 0.043845 0.007767 -0.007469 -0.010627 0.013089 0.020046 -0.015961 -0.002712 0.018672 1.735955 1.520283 0.010994 -0.061138 1.562537 -0.367166 2.125045 0.000001 17 H 4.148296 9.087088 9.733175 0.121248 1.245722 0.96623633E+01 0.98765569E+02 1.870830 1.787135 -1.108482 2.352444 0.996962 3.526674 9.852175 0.483416 1.239546 -0.719501 -0.035396 -0.008752 0.006029 0.036957 0.004275 -0.005395 -0.007772 0.013624 -0.004347 -0.011881 -0.001122 0.013004 1.895154 2.349752 0.185392 -0.003619 1.687750 -0.154365 1.647961 0.000001 18 H 0.823848 -0.543987 8.746592 0.117846 1.106746 0.79307809E+01 0.76898486E+02 1.702896 1.597141 -0.851499 2.472569 0.999043 3.325123 8.947152 0.523724 1.206151 -0.726901 0.033410 0.008074 -0.010848 0.036043 0.002642 0.000555 -0.011531 0.020377 0.015173 -0.018649 0.007770 0.010878 1.747311 2.252759 0.213369 -0.170680 1.513636 -0.086394 1.475538 0.000001 19 H 2.532726 1.729358 8.767319 0.116222 1.151541 0.86108724E+01 0.85945690E+02 1.789175 1.693961 -1.276588 2.268926 0.994927 3.652849 10.249292 0.491064 1.249657 -0.714472 -0.017464 -0.027459 -0.012642 0.034912 0.010168 -0.001862 0.003331 0.003249 -0.004751 -0.010997 -0.000138 0.011135 1.819216 1.825794 0.380423 -0.050842 2.038811 0.272953 1.593041 0.000000 20 H 5.574145 4.365628 8.342425 0.107064 1.245574 0.93698180E+01 0.96082408E+02 1.923195 1.794649 -1.399915 2.200409 0.993980 3.905352 11.323169 0.463377 1.289019 -0.704780 0.028617 0.012191 -0.019432 0.036676 0.008620 -0.007381 -0.002100 -0.006783 0.005362 -0.012134 0.000013 0.012121 1.991244 2.528749 0.252527 -0.506564 1.615576 -0.008361 1.829408 0.000000 21 H 0.843937 2.069191 10.582962 0.109919 1.067925 0.78247312E+01 0.77045655E+02 1.773018 1.669855 -1.171008 2.318858 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0.101722 1.100474 0.78641406E+01 0.77982875E+02 1.832744 1.687930 -1.498865 2.148911 0.992295 4.054516 11.954111 0.454642 1.358591 -0.688479 -0.028540 -0.001477 -0.015900 0.032703 -0.000842 -0.002794 0.000494 0.018393 0.022483 -0.012989 0.003507 0.009482 1.921624 2.553650 0.145081 0.500213 1.415175 0.109489 1.796048 0.000001 25 H -0.780060 -2.277544 17.632052 0.124193 1.115022 0.80297573E+01 0.77800166E+02 1.689834 1.592021 -0.922724 2.443517 0.998880 3.242425 8.612496 0.534074 1.183659 -0.733144 0.015475 0.017130 -0.037275 0.043845 0.002706 -0.007941 -0.010280 -0.019579 0.020046 -0.015961 -0.002712 0.018672 1.735956 1.552621 0.021013 -0.332624 1.530201 -0.167065 2.125047 0.000001 26 H 6.371968 5.186163 20.096436 0.121248 1.245722 0.96623626E+01 0.98765562E+02 1.870831 1.787135 -1.108482 2.352444 0.996962 3.526673 9.852173 0.483416 1.239547 -0.719501 0.002116 -0.036401 0.006029 0.036957 -0.000325 -0.005827 -0.007453 -0.016072 -0.004347 -0.011881 -0.001122 0.013004 1.895155 1.640915 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0.661596 22.681381 0.24155803E+03 0.49672463E+04 7.502724 5.572984 -0.156519 2.014541 0.999133 21.856004 61.312881 0.617769 0.482154 -1.012659 -0.008483 0.041062 0.059746 0.072991 -0.019511 0.081648 -0.060050 0.055035 0.037647 -0.088575 -0.030840 0.119415 8.972906 8.539775 0.023479 -3.963973 8.340132 3.128501 10.038810 0.000000 104 C 1.534099 4.749177 12.338084 -0.029723 38.946411 0.44008570E+03 0.10297268E+05 9.946318 6.928914 0.027679 2.010437 0.999320 27.363888 76.503331 0.639878 0.409095 -1.077313 0.007940 -0.034074 -0.038010 0.051661 0.007540 0.009768 -0.007018 -0.002981 -0.014189 -0.017042 0.006883 0.010159 12.608929 13.030457 -0.143556 -6.377516 10.655249 5.136304 14.141081 -0.000001 105 C 2.663788 5.152072 11.675043 -0.170291 39.939722 0.47628053E+03 0.11488805E+05 10.247196 7.340858 -0.044164 1.941491 0.999648 30.863082 90.725854 0.598456 0.424289 -1.056176 -0.002658 -0.013035 -0.004486 0.014039 0.008923 0.028802 -0.002148 -0.010449 -0.032677 -0.035838 0.009749 0.026089 12.585920 14.623523 -0.135075 -7.468038 9.292277 3.711517 13.841960 -0.000001 106 C 3.165365 4.414989 10.570941 0.081307 36.016657 0.40755383E+03 0.93958958E+04 9.574667 6.776509 -0.136407 1.968082 0.999243 26.505708 74.619747 0.628774 0.422531 -1.063964 0.005146 0.007428 0.005021 0.010338 -0.003339 -0.019078 0.007154 0.019695 0.020627 -0.016382 -0.010716 0.027097 11.831441 14.021541 0.543769 -6.747536 8.975217 3.310734 12.497565 -0.000001 107 C 0.856096 3.581849 11.921066 -0.109217 34.296897 0.45955059E+03 0.11025171E+05 9.347287 7.279489 -0.219417 1.895698 0.999184 30.433329 90.247254 0.590411 0.432414 -1.047502 0.020975 0.023148 -0.005568 0.031730 0.004647 -0.001705 -0.021226 0.010010 0.010908 -0.023710 0.002455 0.021256 10.550449 10.995334 0.872153 -3.571191 9.908874 4.027780 10.747141 -0.000001 108 C 4.337421 4.816061 9.870592 -0.151409 36.973972 0.46751804E+03 0.11216125E+05 9.690662 7.234349 0.094118 1.992511 0.999685 30.319219 88.649873 0.608177 0.419790 -1.059853 -0.006264 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9.046444 7.060313 0.090500 2.002836 0.999619 29.625860 86.610795 0.607022 0.426541 -1.053409 -0.028715 -0.014581 -0.004505 0.032519 -0.005474 -0.011744 0.002431 -0.001142 -0.037262 -0.018208 0.002685 0.015522 10.158067 11.181608 1.027849 1.495532 5.130494 0.558918 14.162098 -0.000000 112 C -0.433854 7.577649 18.934921 -0.139966 35.480010 0.47000210E+03 0.11330837E+05 9.569899 7.375155 -0.128597 1.934228 0.998669 30.248127 89.692358 0.585423 0.433984 -1.047352 0.011359 -0.012940 0.011269 0.020579 -0.003731 0.019288 0.000861 -0.044811 -0.089531 -0.041044 0.003400 0.037645 10.994178 11.023433 0.366683 -1.924627 5.418805 1.290844 16.540298 -0.000000 113 C -0.498594 7.586146 20.358419 0.084492 33.398902 0.41496797E+03 0.96271807E+04 9.153020 6.893074 -0.053343 2.001394 0.999280 26.481012 75.221617 0.614864 0.429381 -1.057808 -0.013515 -0.004632 -0.009586 0.017205 0.002555 -0.013477 0.003007 0.005959 0.054431 -0.015669 -0.008562 0.024231 10.654915 11.719260 0.188048 -2.034569 4.955450 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27.888504 70.412312 0.809639 0.332655 -1.165367 -0.076723 0.032122 0.094390 0.125808 -0.013511 0.013292 -0.057974 0.021846 -0.203885 -0.096418 0.030005 0.066412 7.748383 4.768007 1.127663 -0.597182 9.431343 -1.696653 9.045798 -0.000002 120 O 8.231649 3.495927 5.727360 -0.728782 46.991233 0.70786701E+03 0.18253878E+05 10.380170 8.242173 -0.083066 1.974231 0.996484 30.903960 84.522159 0.659993 0.359884 -1.136690 -0.001255 -0.001954 0.098614 0.098641 -0.060529 0.018584 0.050017 0.045351 -0.180682 -0.101198 0.005160 0.096038 12.326827 7.118116 1.883119 0.981430 13.143035 5.511763 16.719330 0.000000 121 O 6.406156 -0.624161 7.623837 -0.708562 34.000611 0.53070044E+03 0.12681833E+05 8.141904 6.944229 0.642569 2.221376 0.998939 29.014100 75.364313 0.752218 0.340745 -1.157099 0.080767 0.062038 0.072823 0.125201 0.006412 -0.036925 0.056428 0.023721 -0.078287 -0.081025 0.022726 0.058299 8.928596 13.420073 0.718484 2.767598 6.175327 -0.675978 7.190387 0.000000 122 O 7.928022 0.609446 6.530720 -0.625098 42.628694 0.60614938E+03 0.15002167E+05 9.791335 7.643486 0.136243 2.085860 0.995053 28.512767 75.833321 0.684695 0.361439 -1.138047 0.030956 -0.040128 0.022768 0.055560 0.018221 -0.059465 0.030083 -0.114852 0.096817 -0.106026 0.032500 0.073526 11.913744 7.852150 -1.209949 2.188398 11.424615 -6.463875 16.464466 0.000000 123 O 4.081385 0.997410 7.028985 -0.721907 34.752773 0.54914255E+03 0.13237740E+05 8.232511 7.066319 0.505584 2.172151 0.999029 29.315841 76.531829 0.745152 0.340983 -1.156665 -0.029543 0.111525 0.008371 0.115674 0.010305 0.068830 -0.030070 -0.026019 -0.026592 -0.085575 0.020791 0.064784 8.891731 7.094394 0.711360 -0.770471 11.722658 3.629233 7.858142 -0.000000 124 O 5.667275 2.530414 6.634767 -0.642725 40.717862 0.61653051E+03 0.15326974E+05 9.471334 7.706730 0.231410 2.110234 0.995842 28.794055 76.799952 0.682005 0.361258 -1.137970 -0.046561 0.029890 0.041537 0.069186 0.016362 0.039089 -0.074925 0.079529 -0.015758 -0.107258 0.034056 0.073202 11.104629 13.262753 0.753241 -6.369801 6.838460 0.342059 13.212675 0.000000 125 O 0.563512 9.906480 4.466358 -0.647282 28.947402 0.43725588E+03 0.99439024E+04 7.202239 6.228006 0.887797 2.309196 0.999626 27.888503 70.412310 0.809639 0.332655 -1.165367 -0.053390 0.063779 -0.094390 0.125808 -0.017320 -0.059311 -0.004461 -0.002740 -0.203885 -0.096418 0.030005 0.066412 7.748383 8.385298 2.248439 -1.443903 5.814054 -1.072567 9.045796 -0.000002 126 O 5.827387 0.233972 4.635901 -0.728781 46.991225 0.70786663E+03 0.18253866E+05 10.380168 8.242170 -0.083065 1.974231 0.996484 30.903959 84.522153 0.659994 0.359884 -1.136690 0.001495 0.001777 -0.098614 0.098641 -0.062746 0.042276 0.032554 0.031040 -0.180682 -0.101198 0.005160 0.096038 12.326825 11.550591 3.256473 4.974379 8.710560 2.568715 16.719326 -0.000000 127 O -3.572457 4.468749 17.987098 -0.708562 34.000629 0.53070084E+03 0.12681846E+05 8.141907 6.944232 0.642568 2.221376 0.998939 29.014106 75.364339 0.752218 0.340745 -1.157099 0.035355 0.095510 0.072823 0.125201 -0.001417 0.064828 -0.018571 -0.026817 -0.078286 -0.081025 0.022726 0.058299 8.928599 6.403675 -1.455468 -1.464788 13.191731 2.443550 7.190389 -0.000000 128 O -2.844524 6.287533 16.893981 -0.625098 42.628676 0.60614914E+03 0.15002160E+05 9.791332 7.643485 0.136243 2.085860 0.995053 28.512766 75.833320 0.684695 0.361439 -1.138047 -0.047492 0.017693 0.022768 0.055560 0.047498 0.046335 -0.047898 0.074127 0.096817 -0.106026 0.032500 0.073526 11.913738 11.795791 0.011948 -6.821967 7.480963 0.177320 16.464461 0.000000 129 O -1.335497 2.728044 17.392246 -0.721907 34.752773 0.54914242E+03 0.13237737E+05 8.232511 7.066319 0.505584 2.172151 0.999029 29.315841 76.531833 0.745152 0.340983 -1.156665 0.115272 0.004787 0.008371 0.115675 0.015855 -0.049094 0.056847 0.009808 -0.026592 -0.085575 0.020791 0.064784 8.891732 10.915064 1.895150 3.694675 7.901990 0.338146 7.858141 -0.000000 130 O -0.340527 4.696591 16.998028 -0.642725 40.717821 0.61652966E+03 0.15326948E+05 9.471329 7.706725 0.231407 2.110234 0.995842 28.794043 76.799916 0.682005 0.361258 -1.137970 0.042331 -0.035630 0.041538 0.069187 -0.008987 -0.083138 0.015161 -0.084101 -0.015757 -0.107259 0.034058 0.073201 11.104622 6.975284 -1.194853 2.211923 13.125916 -5.983202 13.212665 -0.000000 131 O 8.215598 2.004480 14.829619 -0.647282 28.947412 0.43725603E+03 0.99439068E+04 7.202241 6.228008 0.887796 2.309196 0.999626 27.888507 70.412324 0.809638 0.332655 -1.165367 0.076723 -0.032122 -0.094390 0.125808 -0.013511 0.013292 -0.057974 0.021846 -0.203885 -0.096418 0.030005 0.066412 7.748385 4.768008 1.127663 -0.597182 9.431346 -1.696654 9.045800 -0.000002 132 O -2.581477 4.169881 14.999162 -0.728781 46.991229 0.70786695E+03 0.18253876E+05 10.380169 8.242172 -0.083065 1.974231 0.996484 30.903959 84.522155 0.659993 0.359884 -1.136690 0.001255 0.001954 -0.098614 0.098641 -0.060529 0.018584 0.050017 0.045351 -0.180682 -0.101198 0.005160 0.096038 12.326826 7.118116 1.883119 0.981429 13.143035 5.511761 16.719326 0.000000 133 O -0.755984 8.289969 13.102685 -0.708562 34.000614 0.53070050E+03 0.12681835E+05 8.141905 6.944229 0.642568 2.221376 0.998939 29.014101 75.364318 0.752218 0.340745 -1.157099 -0.080767 -0.062038 -0.072823 0.125201 0.006412 -0.036925 0.056428 0.023721 -0.078287 -0.081025 0.022726 0.058299 8.928596 13.420074 0.718484 2.767599 6.175327 -0.675978 7.190388 -0.000000 134 O -2.277850 7.056362 14.195802 -0.625098 42.628690 0.60614929E+03 0.15002164E+05 9.791335 7.643485 0.136243 2.085860 0.995053 28.512765 75.833315 0.684695 0.361439 -1.138047 -0.030956 0.040128 -0.022768 0.055560 0.018221 -0.059465 0.030083 -0.114852 0.096817 -0.106026 0.032500 0.073526 11.913743 7.852150 -1.209950 2.188399 11.424615 -6.463876 16.464463 0.000000 135 O 1.568787 6.668398 13.697537 -0.721907 34.752774 0.54914259E+03 0.13237741E+05 8.232512 7.066320 0.505584 2.172151 0.999029 29.315840 76.531829 0.745152 0.340983 -1.156665 0.029543 -0.111525 -0.008371 0.115674 0.010305 0.068830 -0.030070 -0.026019 -0.026592 -0.085575 0.020791 0.064784 8.891732 7.094395 0.711360 -0.770471 11.722658 3.629233 7.858142 -0.000000 136 O -0.017103 5.135394 14.091755 -0.642725 40.717879 0.61653077E+03 0.15326982E+05 9.471337 7.706731 0.231409 2.110234 0.995842 28.794061 76.799977 0.682004 0.361258 -1.137970 0.046561 -0.029890 -0.041537 0.069186 0.016362 0.039089 -0.074925 0.079529 -0.015758 -0.107258 0.034056 0.073202 11.104633 13.262759 0.753241 -6.369804 6.838461 0.342059 13.212678 0.000000 137 O 5.086660 -2.240672 16.260164 -0.647282 28.947402 0.43725588E+03 0.99439023E+04 7.202239 6.228006 0.887797 2.309196 0.999626 27.888503 70.412309 0.809639 0.332655 -1.165367 0.053390 -0.063779 0.094390 0.125808 -0.017320 -0.059311 -0.004461 -0.002741 -0.203885 -0.096418 0.030005 0.066412 7.748382 8.385297 2.248439 -1.443903 5.814054 -1.072567 9.045796 -0.000002 138 O -0.177215 7.431836 16.090621 -0.728782 46.991231 0.70786670E+03 0.18253868E+05 10.380169 8.242171 -0.083065 1.974231 0.996484 30.903960 84.522157 0.659994 0.359884 -1.136690 -0.001495 -0.001777 0.098614 0.098641 -0.062746 0.042277 0.032554 0.031040 -0.180682 -0.101198 0.005160 0.096038 12.326827 11.550591 3.256473 4.974381 8.710560 2.568717 16.719330 0.000000 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000013 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= 109142 The rms potential error without charges in kcal/mol is= 10.43681 The rms potential error with partial charges in kcal/mol is= 1.27657 The RRMSE value at monopole order= 0.12231 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.27556 The RRMSE value at monopole order with cloud penetration is= 0.12222 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.74134 The RRMSE value at dipole order= 0.07103 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.73813 The RRMSE value at dipole order with cloud penetration= 0.07072 ****************************************************** 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.