156 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 9.556500 0.000000 0.000000 }, { 0.000000 12.470600 0.000000 }, { -4.573616 0.000000 22.292771 }] Mn 7.589640 2.412936 6.893148 1.073366 Mn 4.585005 4.445644 6.302389 1.089865 Mn 0.824454 4.116919 6.107550 1.054026 Mn 0.524582 10.057664 18.039533 1.072713 Mn -2.480053 8.024956 17.448775 1.089300 Mn 3.315896 8.353681 17.253936 1.053756 H 2.790562 2.421791 5.784974 0.459285 H 2.773672 2.731061 7.120311 0.456990 H 0.794254 11.886976 3.083090 0.103987 H 1.018898 10.990340 4.391676 0.099265 H 8.490827 0.476377 4.150914 0.150307 H -0.798482 12.075282 5.461729 0.150248 H 6.276088 7.118218 4.148685 0.108066 H 6.787059 7.951255 5.417143 0.111841 H -0.661591 6.856336 5.278928 0.150109 H 8.365447 6.009582 4.026074 0.149282 H 6.892516 10.849422 0.040127 0.111187 H 6.006682 9.530033 0.254138 0.098472 H 4.092408 9.599868 21.532588 0.151423 H 3.357169 8.234337 21.911565 0.152837 H 3.917743 1.996543 11.041609 0.103948 H 4.723850 0.634754 10.783013 0.117334 H 5.920689 3.182497 10.250216 0.156487 H 6.471419 1.764590 9.759775 0.144342 H -2.757152 4.518098 15.292841 0.099919 H 5.854955 5.060569 14.124700 0.109369 H 4.885180 3.865886 16.489963 0.157884 H 3.978221 4.518098 15.339656 0.139388 H -0.905152 12.209964 13.569610 0.103466 H -0.972713 0.327977 15.058767 0.099082 H -2.537705 10.743422 13.953045 0.146016 H -3.046167 11.522834 15.248255 0.153110 H 5.282004 10.048809 16.931360 0.459269 H 5.265114 9.739539 18.266697 0.456970 H 3.285696 0.583624 14.229476 0.103933 H 3.510340 1.480260 15.538061 0.099241 H 1.425769 11.994223 15.297299 0.150246 H 1.692960 0.395318 16.608114 0.150193 H -0.788970 5.352382 15.295070 0.108084 H -0.277999 4.519345 16.563529 0.111844 H 1.829851 5.614264 16.425314 0.150087 H 1.300389 6.461018 15.172460 0.149195 H -0.172542 1.621178 11.186512 0.111189 H -1.058376 2.940567 11.400523 0.098486 H 1.600966 2.870732 10.386202 0.151485 H 0.865727 4.236263 10.765179 0.152983 H -3.147315 10.474057 22.187995 0.103957 H -2.341208 11.835846 21.929399 0.117362 H -1.144369 9.288103 21.396602 0.156436 H -0.593639 10.706010 20.906161 0.144332 H 4.307906 7.952502 4.146455 0.099897 H 3.363513 7.410031 2.978314 0.109384 H 2.393738 8.604714 5.343577 0.157894 H 1.486779 7.952502 4.193270 0.139395 H 6.159906 0.260636 2.423224 0.103534 H 6.092345 12.142623 3.912381 0.099076 H 4.527353 1.727178 2.806660 0.146117 H 4.018891 0.947766 4.101870 0.153122 C 8.475131 9.506338 4.200404 0.558343 C 7.072505 8.665820 2.397365 0.549182 C 8.443203 10.664857 2.065202 0.549539 C 0.334896 11.454246 3.845503 -0.041297 C -0.357779 0.051129 4.697087 -0.377129 C 0.536720 1.112378 5.218738 0.694599 C 7.073623 7.528501 4.570018 -0.034707 C 8.091265 6.449794 4.868741 -0.382043 C 7.494798 5.412240 5.821534 0.725012 C 6.928482 9.889186 0.277991 -0.043920 C 3.209796 9.153420 21.577173 -0.359549 C 2.651360 9.068620 20.181869 0.712037 C 5.220220 2.862003 13.063564 0.562728 C -2.645369 2.141202 14.659949 0.566917 C 6.440533 0.814330 12.657167 0.550084 C 4.821769 1.594990 11.003043 -0.041364 C 5.647669 2.290849 9.918054 -0.377194 C 4.940798 2.455461 8.645360 0.685634 C 5.934549 4.372192 14.831381 -0.039341 C 4.851163 4.579204 15.803345 -0.351588 C 4.966827 5.934759 16.483275 0.682314 C -1.518575 -0.023694 14.309730 -0.034465 C -2.235998 11.237258 14.755585 -0.365261 C -1.464371 10.282010 15.633920 0.703200 C 1.410073 2.964262 15.346789 0.558342 C 0.007447 3.804780 13.543750 0.549188 C 1.378145 1.805743 13.211588 0.549550 C 2.826338 1.016354 14.991888 -0.041305 C 2.133663 12.419471 15.843472 -0.377096 C 3.028162 11.358222 16.365123 0.694504 C 0.008565 4.942099 15.716404 -0.034721 C 1.026207 6.020806 16.015127 -0.382018 C 0.429740 7.058360 16.967920 0.724913 C -0.136576 2.581414 11.424376 -0.043888 C 0.718354 3.317180 10.430788 -0.359596 C 0.159918 3.401980 9.035483 0.712176 C 2.728778 9.608597 1.917178 0.562718 C 4.419689 10.329398 3.513564 0.566911 C 3.949091 11.656270 1.510781 0.550072 C -2.243289 10.875610 22.149428 -0.041406 C -1.417389 10.179751 21.064439 -0.377158 C -2.124260 10.015139 19.791745 0.685573 C 3.443107 8.098408 3.684995 -0.039335 C 2.359721 7.891396 4.656960 -0.351593 C 2.475385 6.535841 5.336889 0.682373 C 5.546483 0.023694 3.163344 -0.034466 C 4.829060 1.233342 3.609200 -0.365282 C 5.600687 2.188590 4.487535 0.703293 N -0.633332 10.479045 3.344584 -0.236498 N 7.623904 8.558573 3.671396 -0.241955 N 7.486374 9.735797 1.645206 -0.243917 N 5.488445 1.738402 12.326788 -0.235686 N 5.964463 3.045321 14.191355 -0.248981 N -2.455813 1.022589 13.853397 -0.254561 N 1.858110 1.991555 14.490970 -0.236488 N 0.558846 3.912027 14.817782 -0.241946 N 0.421316 2.734803 12.791592 -0.243936 N 2.997003 10.732198 1.180402 -0.235675 N 3.473021 9.425279 3.044970 -0.248991 N 4.609245 11.448011 2.707011 -0.254569 O -0.733275 9.447727 5.355838 -0.476687 O 6.262348 7.880172 1.975140 -0.479969 O 8.807406 11.580199 1.347375 -0.474049 O 0.003920 2.012755 5.960418 -0.640057 O 1.756318 1.077460 4.937403 -0.561423 O 6.356092 5.593064 6.263823 -0.550728 O 8.212528 4.392145 6.091054 -0.619001 O 3.300293 8.374008 19.369743 -0.579309 O 1.574396 9.694644 19.917030 -0.599231 O 4.385090 3.667603 12.700637 -0.498816 O -2.026194 2.324520 15.634366 -0.462695 O 6.731201 12.335918 11.939562 -0.485206 O 5.592026 2.944309 7.651102 -0.660659 O 3.723615 2.142449 8.591188 -0.542667 O 6.042588 6.570759 16.315187 -0.565179 O 3.975947 6.347535 17.163650 -0.583915 O -0.491967 10.759634 16.277513 -0.592941 O -1.890986 9.113514 15.726212 -0.588196 O 2.783662 3.065273 6.339841 -0.869670 O 1.758167 3.022873 16.502224 -0.476609 O -0.802710 4.590428 13.121525 -0.480034 O 1.742348 0.890401 12.493761 -0.474147 O 2.495362 10.457845 17.106804 -0.639984 O 4.247760 11.393140 16.083788 -0.561549 O -0.708966 6.877536 17.410208 -0.550736 O 1.147470 8.078455 17.237439 -0.618911 O 0.808851 4.096592 8.223357 -0.579290 O -0.917046 2.775956 8.770645 -0.599225 O 1.893648 8.802997 1.554252 -0.498753 O 5.038864 10.146080 4.487981 -0.462780 O 4.239759 0.134682 0.793177 -0.485082 O -1.473032 9.526291 18.797487 -0.660504 O -3.341443 10.328151 19.737574 -0.542736 O 3.551146 5.899841 5.168802 -0.565223 O 1.484505 6.123065 6.017265 -0.583918 O 6.573091 1.710966 5.131127 -0.592972 O 5.174072 3.357086 4.579827 -0.588211 O 5.275104 9.405327 17.486227 -0.869594 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 Mn 7.589640 2.412936 6.893148 1.073366 147.398046 0.33919951E+04 0.12461697E+06 21.896745 18.455081 0.054678 1.827249 0.999605 51.988697 150.013501 0.442768 0.376537 -1.167181 -0.000714 -0.024347 0.012696 0.027468 0.001142 -0.036827 -0.043025 -0.131375 -0.098303 -0.083266 -0.014305 0.097570 25.566790 32.985673 1.057878 -0.082824 17.191990 3.551875 26.522706 4.755617 2 Mn 4.585005 4.445644 6.302389 1.089865 139.089300 0.32440450E+04 0.11784162E+06 21.146024 18.052130 0.121480 1.854487 0.999870 51.122774 146.608270 0.447603 0.376705 -1.167234 0.001500 0.023003 -0.008154 0.024451 0.044764 -0.034878 0.012566 -0.063230 0.258809 -0.105005 0.011394 0.093611 24.570395 30.965352 -1.495840 1.637421 24.959986 -5.617897 17.785846 4.741271 3 Mn 0.824454 4.116919 6.107550 1.054026 142.919790 0.33788002E+04 0.12404143E+06 21.536519 18.394577 0.106542 1.843437 0.999630 52.111270 150.431493 0.444277 0.375533 -1.167677 -0.003620 0.011412 0.021643 0.024734 -0.036370 -0.005114 0.043204 0.003952 0.038178 -0.056545 -0.002432 0.058977 25.231139 32.208305 2.023590 -0.105460 26.762581 -3.546220 16.722531 4.755578 4 Mn 0.524582 10.057664 18.039533 1.072713 147.470890 0.33940287E+04 0.12471224E+06 21.905009 18.461549 0.054084 1.826987 0.999607 51.999694 150.064990 0.442650 0.376575 -1.167134 -0.000677 0.024178 0.012624 0.027284 -0.001095 -0.036731 0.042906 -0.131044 -0.098041 -0.083060 -0.014249 0.097308 25.577110 33.001264 -1.058191 -0.082669 17.198352 -3.553236 26.531713 4.754736 5 Mn -2.480053 8.024956 17.448775 1.089300 139.168176 0.32462392E+04 0.11794351E+06 21.155467 18.059489 0.120686 1.854165 0.999871 51.134004 146.663418 0.447457 0.376757 -1.167171 0.001592 -0.022856 -0.008386 0.024398 -0.044766 -0.034726 -0.012323 -0.063072 0.257919 -0.104739 0.011478 0.093261 24.582371 30.982940 1.497635 1.638300 24.971203 5.620666 17.792970 4.740607 6 Mn 3.315896 8.353681 17.253936 1.053756 142.953993 0.33797169E+04 0.12408460E+06 21.540654 18.397622 0.106338 1.843345 0.999630 52.115980 150.455214 0.444216 0.375556 -1.167649 -0.003602 -0.011410 0.021688 0.024769 0.036310 -0.005162 -0.043185 0.003975 0.038091 -0.056467 -0.002483 0.058950 25.236886 32.216987 -2.025335 -0.105888 26.768216 3.547178 16.725456 4.755683 7 H 2.790562 2.421791 5.784974 0.459285 0.347277 0.20001532E+01 0.14631748E+02 1.006099 0.980543 -1.296189 2.467875 0.999877 2.269840 6.509044 0.464485 1.802608 -0.617527 0.008337 -0.004184 -0.008358 0.012524 -0.007227 -0.006174 -0.007611 -0.003877 0.013632 -0.014573 0.004415 0.010158 1.024375 0.942627 0.053408 0.026167 1.029607 0.211926 1.100890 0.000682 8 H 2.773672 2.731061 7.120311 0.456990 0.370351 0.21807569E+01 0.16267437E+02 1.038077 1.013173 -1.419826 2.399838 0.999010 2.340134 6.730374 0.465160 1.765191 -0.622072 -0.007839 -0.002526 0.007817 0.011355 0.005309 -0.007903 0.003735 -0.010639 -0.010021 -0.013417 0.004207 0.009210 1.056951 0.973835 -0.021618 0.077850 0.884689 -0.050688 1.312329 0.000467 9 H 0.794254 11.886976 3.083090 0.103987 1.296612 0.10819091E+02 0.11441744E+03 1.959507 1.913658 -1.215312 2.286657 0.993976 3.871393 11.209796 0.456284 1.269314 -0.711135 0.018435 0.028033 -0.029397 0.044608 0.008620 -0.014325 -0.005680 -0.013258 -0.002228 -0.018502 -0.000719 0.019221 1.983279 2.058716 0.217555 -0.371159 1.779810 -0.071549 2.111311 -0.000035 10 H 1.018898 10.990340 4.391676 0.099265 1.274446 0.10463049E+02 0.10992087E+03 1.955141 1.896145 -1.143614 2.322320 0.994034 3.841601 11.149729 0.452448 1.288594 -0.707232 0.026976 -0.012817 0.030132 0.042425 -0.009115 0.015512 0.002738 0.003395 0.004873 -0.018785 0.000942 0.017843 1.990708 2.287425 -0.344524 0.301846 1.967194 -0.103774 1.717506 -0.000050 11 H 8.490827 0.476377 4.150914 0.150307 1.129116 0.90679091E+01 0.92218012E+02 1.828392 1.785300 -1.120028 2.354188 0.995617 3.621933 10.454155 0.456931 1.318095 -0.700938 -0.015985 0.011123 -0.021109 0.028720 -0.003765 0.007063 -0.007213 -0.007015 0.005712 -0.009101 -0.003756 0.012857 1.855863 2.184188 -0.275897 0.335377 1.739469 0.025237 1.643931 -0.000371 12 H -0.798482 12.075282 5.461729 0.150248 1.169572 0.97979841E+01 0.10076212E+03 1.821162 1.818212 -1.053597 2.384920 0.996960 3.511887 9.924335 0.470719 1.265270 -0.713964 -0.007248 -0.016980 0.020021 0.027234 0.003336 -0.003245 -0.002570 0.006894 0.031620 -0.010138 -0.001741 0.011879 1.813337 1.705708 0.143482 -0.215700 1.846397 -0.058281 1.887905 0.001214 13 H 6.276088 7.118218 4.148685 0.108066 1.193519 0.93792821E+01 0.96290662E+02 1.893379 1.809503 -1.212564 2.291886 0.993256 3.866012 11.248721 0.455734 1.309122 -0.701425 -0.031633 -0.027175 -0.014423 0.044126 0.008976 0.004762 0.003362 -0.002402 -0.043424 -0.015617 -0.001690 0.017307 1.950114 2.389005 0.235279 0.281542 1.812583 -0.094691 1.648753 -0.000428 14 H 6.787059 7.951255 5.417143 0.111841 1.342889 0.11477601E+02 0.12188318E+03 1.944500 1.925617 -1.146795 2.330958 0.994713 3.627212 10.164711 0.476095 1.211490 -0.727174 -0.010547 0.014956 0.042362 0.046146 -0.009281 -0.008837 0.005246 -0.005689 0.044575 -0.017703 -0.002567 0.020270 1.943396 1.794858 -0.102008 -0.207565 1.931502 0.108444 2.103828 -0.000174 15 H -0.661591 6.856336 5.278928 0.150109 1.119158 0.86995253E+01 0.87580699E+02 1.798758 1.730172 -1.355760 2.230549 0.995485 3.762608 10.814082 0.471497 1.290369 -0.704500 0.016942 0.019729 0.014556 0.029802 0.004755 0.002574 0.000579 0.005383 0.027197 -0.010031 0.000221 0.009810 1.843531 2.297009 0.241127 0.267252 1.751090 -0.036684 1.482495 0.000099 16 H 8.365447 6.009582 4.026074 0.149282 1.142513 0.95169199E+01 0.96212056E+02 1.745411 1.757739 -0.733219 2.538393 0.999634 3.229351 8.762398 0.497656 1.217429 -0.727995 -0.000439 -0.004454 -0.027825 0.028182 0.000018 -0.000862 0.005405 -0.005053 0.026629 -0.007041 -0.004112 0.011153 1.722270 1.580573 -0.104944 -0.140544 1.758976 0.134388 1.827260 0.001464 17 H 6.892516 10.849422 0.040127 0.111187 1.343585 0.11653458E+02 0.12496081E+03 1.990757 1.978659 -1.113429 2.346040 0.994686 3.710612 10.653531 0.453386 1.259849 -0.715836 0.001998 0.039508 -0.021295 0.044926 -0.004599 -0.004250 -0.010275 -0.027736 0.016425 -0.018931 -0.000063 0.018994 1.976178 1.764076 -0.098982 0.047266 2.256677 -0.094871 1.907780 -0.000111 18 H 6.006682 9.530033 0.254138 0.098472 1.184126 0.94662213E+01 0.97518369E+02 1.890648 1.825027 -1.164481 2.308117 0.993630 3.914987 11.453275 0.450612 1.319451 -0.699253 -0.035546 -0.019239 -0.010677 0.041805 0.007097 0.002032 0.008481 0.022624 -0.009842 -0.016334 0.000270 0.016064 1.935115 2.526073 0.185321 0.046663 1.493932 0.013923 1.785341 -0.000116 19 H 4.092408 9.599868 21.532588 0.151423 1.010187 0.76984347E+01 0.75551468E+02 1.725487 1.665109 -1.198257 2.320275 0.994808 3.613311 10.424591 0.462116 1.350561 -0.692995 0.020400 0.017256 0.002362 0.026823 0.003107 0.000636 -0.000927 0.002786 -0.013487 -0.004839 -0.000814 0.005653 1.764365 2.257016 0.332135 -0.056192 1.427237 0.049499 1.608842 0.000221 20 H 3.357169 8.234337 21.911565 0.152837 1.149814 0.94389159E+01 0.95249569E+02 1.748681 1.744827 -0.883655 2.470925 0.998788 3.259263 8.842239 0.501824 1.209523 -0.729012 0.000414 -0.024453 0.011533 0.027039 -0.003889 0.001444 -0.001756 -0.017336 -0.011396 -0.007883 -0.003782 0.011664 1.734616 1.476184 -0.093447 0.015382 1.936054 -0.190091 1.791610 0.000335 21 H 3.917743 1.996543 11.041609 0.103948 1.171217 0.90333799E+01 0.91834888E+02 1.849026 1.757283 -1.439761 2.175830 0.992576 3.992854 11.545576 0.469985 1.281930 -0.705403 -0.035922 0.016876 -0.004726 0.039969 -0.006798 -0.001400 -0.004523 0.016740 -0.013706 -0.011657 -0.001412 0.013069 1.910184 2.504693 -0.311294 -0.038863 1.477979 -0.006964 1.747880 -0.000033 22 H 4.723850 0.634754 10.783013 0.117334 1.293001 0.10723911E+02 0.11141186E+03 1.869791 1.842965 -0.879842 2.461018 0.997778 3.418081 9.323037 0.496381 1.187715 -0.734396 -0.006949 -0.041809 -0.018509 0.046248 0.012582 -0.001510 0.008562 -0.026023 0.017584 -0.021840 0.002482 0.019358 1.858303 1.625306 0.090766 0.064525 2.192536 0.133186 1.757067 -0.000066 23 H 5.920689 3.182497 10.250216 0.156487 1.138846 0.95629259E+01 0.97707171E+02 1.800175 1.807939 -0.864898 2.483267 0.998311 3.370865 9.481438 0.467695 1.281763 -0.711965 0.003627 0.025294 0.012300 0.028359 0.006416 0.001451 0.001301 -0.020582 -0.011637 -0.010357 -0.003861 0.014218 1.787211 1.639910 0.191183 0.093248 1.859837 0.179609 1.861887 -0.000147 24 H 6.471419 1.764590 9.759775 0.144342 1.222281 0.99996711E+01 0.10387337E+03 1.899220 1.852334 -1.251484 2.285411 0.994493 3.715125 10.723141 0.458251 1.286720 -0.707465 0.017197 -0.020170 -0.001228 0.026534 -0.007121 -0.002024 0.005010 -0.004216 -0.006168 -0.006996 -0.003631 0.010627 1.922573 2.325534 -0.282746 -0.131769 1.612815 -0.011972 1.829369 0.001372 25 H -2.757152 4.518098 15.292841 0.099919 1.168440 0.89683175E+01 0.91460089E+02 1.887301 1.781816 -1.439371 2.178481 0.991279 4.059580 11.948446 0.452418 1.327535 -0.695815 0.029867 0.010637 0.025879 0.040926 0.003630 0.005160 0.006963 0.016552 0.007410 -0.012780 0.000156 0.012624 1.959540 2.587346 0.117356 0.307349 1.694067 0.228306 1.597207 -0.000267 26 H 5.854955 5.060569 14.124700 0.109369 1.328279 0.11465114E+02 0.12160864E+03 1.929234 1.925636 -1.010555 2.395292 0.996005 3.577704 9.990897 0.476122 1.212834 -0.727623 -0.006318 0.036681 -0.026636 0.045770 -0.005862 -0.008502 -0.010652 -0.027341 0.005321 -0.021066 0.001786 0.019281 1.910373 1.671483 -0.057150 0.020927 2.091009 -0.205679 1.968628 -0.000114 27 H 4.885180 3.865886 16.489963 0.157884 1.132097 0.92507257E+01 0.93076011E+02 1.751539 1.745551 -0.735451 2.545617 0.999487 3.210745 8.757375 0.492860 1.235152 -0.723686 0.007124 -0.022084 0.017136 0.028846 -0.003987 -0.000483 -0.007394 -0.008222 0.021119 -0.010022 -0.002028 0.012050 1.742088 1.546960 0.010504 -0.041318 1.952317 -0.255416 1.726987 0.000375 28 H 3.978221 4.518098 15.339656 0.139388 1.102370 0.85945627E+01 0.86719459E+02 1.832747 1.762792 -1.215266 2.306187 0.993760 3.732350 10.926446 0.447717 1.355844 -0.692164 -0.018868 -0.000832 -0.017959 0.026062 -0.003050 0.005809 -0.000250 0.009871 -0.013533 -0.007125 -0.003120 0.010245 1.882478 2.482026 0.095271 0.251771 1.590201 0.175426 1.575208 0.000133 29 H -0.905152 12.209964 13.569610 0.103466 1.269256 0.10552475E+02 0.11023793E+03 1.906091 1.872394 -0.930647 2.431242 0.996899 3.618749 10.211338 0.470606 1.245867 -0.718774 0.023032 -0.022358 -0.029879 0.043853 -0.012607 -0.012187 -0.000052 -0.012961 -0.010121 -0.019660 0.001577 0.018082 1.919162 2.092494 -0.048754 -0.400074 1.660063 -0.051697 2.004928 -0.000010 30 H -0.972713 0.327977 15.058767 0.099082 1.187459 0.96863770E+01 0.10034921E+03 1.884506 1.837316 -1.249804 2.261376 0.993842 4.010438 11.760839 0.452393 1.306885 -0.701014 0.018672 0.004448 0.035369 0.040242 0.006054 0.008834 0.002281 0.008792 0.003388 -0.008840 -0.004611 0.013451 1.915370 2.048335 0.104660 0.421505 1.816938 0.003177 1.880838 -0.000204 31 H -2.537705 10.743422 13.953045 0.146016 1.173925 0.95903645E+01 0.97092272E+02 1.756241 1.743164 -1.019142 2.397053 0.998154 3.356249 9.098240 0.509195 1.188154 -0.732807 -0.001666 -0.012860 -0.026267 0.029293 0.001607 -0.000504 0.011312 -0.004853 0.002311 -0.010217 -0.002562 0.012779 1.744330 1.514530 0.086876 0.171220 1.796372 0.135179 1.922087 0.000367 32 H -3.046167 11.522834 15.248255 0.153110 0.997738 0.76674256E+01 0.75324582E+02 1.726294 1.673791 -1.089332 2.368258 0.996556 3.626320 10.537404 0.455025 1.370201 -0.689092 -0.018856 0.015302 0.011115 0.026707 0.000148 -0.005224 0.003423 -0.003538 0.005483 -0.006698 0.000032 0.006667 1.762240 2.139764 -0.147188 -0.379506 1.560960 -0.084837 1.585996 0.000439 33 H 5.282004 10.048809 16.931360 0.459269 0.347279 0.20001562E+01 0.14631804E+02 1.006113 0.980553 -1.296082 2.467912 0.999878 2.269865 6.509166 0.464475 1.802642 -0.617523 0.008337 0.004183 -0.008362 0.012527 0.007225 -0.006172 0.007607 -0.003878 0.013629 -0.014568 0.004414 0.010154 1.024391 0.942634 -0.053411 0.026170 1.029627 -0.211942 1.100912 0.000682 34 H 5.265114 9.739539 18.266697 0.456970 0.370360 0.21808308E+01 0.16268223E+02 1.038122 1.013213 -1.419715 2.399882 0.999011 2.340231 6.730833 0.465133 1.765268 -0.622061 -0.007830 0.002524 0.007821 0.011352 -0.005305 -0.007902 -0.003733 -0.010635 -0.010010 -0.013411 0.004207 0.009204 1.056999 0.973871 0.021620 0.077859 0.884718 0.050697 1.312406 0.000469 35 H 3.285696 0.583624 14.229476 0.103933 1.296652 0.10819602E+02 0.11442491E+03 1.959606 1.913752 -1.215308 2.286648 0.993976 3.871573 11.210645 0.456253 1.269379 -0.711122 0.018431 -0.028044 -0.029390 0.044609 -0.008617 -0.014321 0.005684 -0.013250 -0.002218 -0.018494 -0.000725 0.019219 1.983382 2.058830 -0.217575 -0.371187 1.779900 0.071552 2.111417 -0.000036 36 H 3.510340 1.480260 15.538061 0.099241 1.274499 0.10463594E+02 0.10992806E+03 1.955197 1.896196 -1.143715 2.322267 0.994032 3.841729 11.150192 0.452441 1.288596 -0.707231 0.026976 0.012807 0.030142 0.042430 0.009115 0.015513 -0.002736 0.003398 0.004881 -0.018784 0.000938 0.017846 1.990770 2.287500 0.344549 0.301861 1.967266 0.103781 1.717545 -0.000056 37 H 1.425769 11.994223 15.297299 0.150246 1.129204 0.90688999E+01 0.92231602E+02 1.828580 1.785473 -1.120052 2.354160 0.995618 3.622221 10.455554 0.456875 1.318206 -0.700916 -0.015983 -0.011134 -0.021101 0.028717 0.003766 0.007063 0.007209 -0.007017 0.005728 -0.009100 -0.003755 0.012855 1.856062 2.184450 0.275948 0.335440 1.739647 -0.025240 1.644087 -0.000368 38 H 1.692960 0.395318 16.608114 0.150193 1.169731 0.97997895E+01 0.10078590E+03 1.821374 1.818418 -1.053749 2.384837 0.996958 3.512218 9.925711 0.470675 1.265325 -0.713952 -0.007248 0.016968 0.020027 0.027231 -0.003333 -0.003243 0.002572 0.006887 0.031611 -0.010132 -0.001744 0.011876 1.813549 1.705899 -0.143512 -0.215738 1.846628 0.058292 1.888120 0.001210 39 H -0.788970 5.352382 15.295070 0.108084 1.193401 0.93782584E+01 0.96278900E+02 1.893372 1.809499 -1.212522 2.291923 0.993256 3.865988 11.249103 0.455692 1.309259 -0.701396 -0.031633 0.027187 -0.014420 0.044132 -0.008977 0.004764 -0.003363 -0.002403 -0.043401 -0.015610 -0.001695 0.017305 1.950110 2.389001 -0.235276 0.281543 1.812579 0.094689 1.648750 -0.000429 40 H -0.277999 4.519345 16.563529 0.111844 1.343063 0.11479718E+02 0.12191284E+03 1.944772 1.925880 -1.146967 2.330876 0.994711 3.627526 10.166319 0.476025 1.211597 -0.727149 -0.010544 -0.014946 0.042365 0.046145 0.009280 -0.008833 -0.005250 -0.005685 0.044564 -0.017698 -0.002569 0.020267 1.943671 1.795106 0.102033 -0.207615 1.931790 -0.108456 2.104117 -0.000188 41 H 1.829851 5.614264 16.425314 0.150087 1.119284 0.87008233E+01 0.87597805E+02 1.798952 1.730346 -1.355767 2.230523 0.995484 3.762999 10.815766 0.471451 1.290437 -0.704484 0.016941 -0.019719 0.014564 0.029798 -0.004753 0.002574 -0.000581 0.005377 0.027184 -0.010026 0.000219 0.009807 1.843741 2.297304 -0.241172 0.267303 1.751282 0.036684 1.482638 0.000094 42 H 1.300389 6.461018 15.172460 0.149195 1.142952 0.95219266E+01 0.96276616E+02 1.745965 1.758290 -0.733533 2.538207 0.999633 3.230078 8.765388 0.497534 1.217552 -0.727967 -0.000442 0.004466 -0.027807 0.028167 -0.000019 -0.000853 -0.005399 -0.005048 0.026596 -0.007032 -0.004107 0.011139 1.722815 1.581051 0.105001 -0.140615 1.759554 -0.134438 1.827841 0.001466 43 H -0.172542 1.621178 11.186512 0.111189 1.343693 0.11654841E+02 0.12498075E+03 1.990957 1.978853 -1.113462 2.346020 0.994685 3.710844 10.654807 0.453333 1.259947 -0.715814 0.001992 -0.039511 -0.021267 0.044915 0.004606 -0.004251 0.010266 -0.027734 0.016454 -0.018937 -0.000049 0.018986 1.976378 1.764241 0.099000 0.047275 2.256911 0.094886 1.907980 -0.000110 44 H -1.058376 2.940567 11.400523 0.098486 1.184118 0.94661129E+01 0.97516756E+02 1.890617 1.824999 -1.164388 2.308157 0.993630 3.914950 11.453054 0.450623 1.319425 -0.699258 -0.035548 0.019228 -0.010654 0.041796 -0.007093 0.002032 -0.008487 0.022639 -0.009819 -0.016344 0.000279 0.016064 1.935083 2.526019 -0.185329 0.046660 1.493920 -0.013919 1.785309 -0.000119 45 H 1.600966 2.870732 10.386202 0.151485 1.010092 0.76975266E+01 0.75540098E+02 1.725350 1.664989 -1.198284 2.320286 0.994807 3.613046 10.423553 0.462144 1.350526 -0.693001 0.020400 -0.017257 0.002389 0.026826 -0.003109 0.000640 0.000933 0.002792 -0.013479 -0.004841 -0.000814 0.005655 1.764220 2.256810 -0.332072 -0.056183 1.427124 -0.049497 1.608726 0.000221 46 H 0.865727 4.236263 10.765179 0.152983 1.149307 0.94333938E+01 0.95179049E+02 1.748078 1.744242 -0.883445 2.471078 0.998791 3.258477 8.839156 0.501945 1.209419 -0.729034 0.000419 0.024452 0.011560 0.027050 0.003895 0.001453 0.001756 -0.017343 -0.011387 -0.007893 -0.003776 0.011669 1.734016 1.475735 0.093392 0.015369 1.935364 0.189986 1.790951 0.000345 47 H -3.147315 10.474057 22.187995 0.103957 1.171208 0.90333163E+01 0.91834175E+02 1.849022 1.757281 -1.439802 2.175813 0.992576 3.992861 11.545631 0.469983 1.281936 -0.705401 -0.035920 -0.016888 -0.004746 0.039975 0.006797 -0.001403 0.004516 0.016732 -0.013738 -0.011648 -0.001422 0.013071 1.910180 2.504682 0.311285 -0.038860 1.477974 0.006967 1.747883 -0.000032 48 H -2.341208 11.835846 21.929399 0.117362 1.292942 0.10723235E+02 0.11140253E+03 1.869681 1.842861 -0.879885 2.460997 0.997777 3.418023 9.322630 0.496417 1.187656 -0.734409 -0.006942 0.041801 -0.018538 0.046251 -0.012573 -0.001507 -0.008572 -0.026019 0.017567 -0.021831 0.002468 0.019363 1.858193 1.625221 -0.090758 0.064516 2.192393 -0.133171 1.756965 -0.000080 49 H -1.144369 9.288103 21.396602 0.156436 1.138981 0.95644340E+01 0.97726554E+02 1.800324 1.808086 -0.864884 2.483245 0.998310 3.371151 9.482474 0.467673 1.281771 -0.711963 0.003627 -0.025298 0.012272 0.028350 -0.006417 0.001441 -0.001301 -0.020578 -0.011635 -0.010353 -0.003863 0.014215 1.787360 1.640042 -0.191208 0.093262 1.859985 -0.179631 1.862054 -0.000144 50 H -0.593639 10.706010 20.906161 0.144332 1.222314 0.10000045E+02 0.10387864E+03 1.899286 1.852394 -1.251504 2.285401 0.994493 3.715225 10.723639 0.458232 1.286756 -0.707458 0.017198 0.020166 -0.001256 0.026533 0.007121 -0.002029 -0.005002 -0.004233 -0.006178 -0.006988 -0.003639 0.010627 1.922642 2.325628 0.282764 -0.131777 1.612870 0.011970 1.829429 0.001375 51 H 4.307906 7.952502 4.146455 0.099897 1.168470 0.89685573E+01 0.91462677E+02 1.887295 1.781811 -1.439328 2.178496 0.991279 4.059561 11.948199 0.452432 1.327491 -0.695824 0.029869 -0.010632 0.025870 0.040920 -0.003627 0.005160 -0.006968 0.016547 0.007406 -0.012781 0.000158 0.012623 1.959530 2.587328 -0.117366 0.307343 1.694062 -0.228308 1.597199 -0.000263 52 H 3.363513 7.410031 2.978314 0.109384 1.327987 0.11461604E+02 0.12156039E+03 1.928837 1.925248 -1.010408 2.395375 0.996007 3.577229 9.988662 0.476212 1.212716 -0.727651 -0.006312 -0.036677 -0.026651 0.045775 0.005864 -0.008507 0.010655 -0.027354 0.005340 -0.021077 0.001789 0.019287 1.909977 1.671165 0.057133 0.020930 2.090542 0.205634 1.968223 -0.000113 53 H 2.393738 8.604714 5.343577 0.157894 1.131958 0.92491248E+01 0.93054959E+02 1.751320 1.745338 -0.735471 2.545622 0.999488 3.210493 8.756173 0.492921 1.235065 -0.723706 0.007125 0.022092 0.017131 0.028850 0.003986 -0.000481 0.007393 -0.008228 0.021130 -0.010023 -0.002029 0.012052 1.741867 1.546776 -0.010498 -0.041305 1.952039 0.255378 1.726786 0.000399 54 H 1.486779 7.952502 4.193270 0.139395 1.102372 0.85945415E+01 0.86718888E+02 1.832727 1.762772 -1.215380 2.306147 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0.146117 1.173325 0.95836558E+01 0.97004607E+02 1.755410 1.742362 -1.018923 2.397196 0.998157 3.355256 9.093773 0.509411 1.187892 -0.732868 -0.001667 0.012860 -0.026279 0.029304 -0.001605 -0.000503 -0.011322 -0.004866 0.002290 -0.010225 -0.002566 0.012791 1.743501 1.513873 -0.086815 0.171079 1.795492 -0.135113 1.921138 0.000361 58 H 4.018891 0.947766 4.101870 0.153122 0.997724 0.76672644E+01 0.75322114E+02 1.726228 1.673734 -1.089311 2.368269 0.996557 3.626197 10.536762 0.455051 1.370136 -0.689105 -0.018855 -0.015315 0.011102 0.026708 -0.000143 -0.005221 -0.003426 -0.003532 0.005480 -0.006693 0.000025 0.006668 1.762166 2.139672 0.147168 -0.379468 1.560903 0.084848 1.585924 0.000441 59 C 8.475131 9.506338 4.200404 0.558343 22.096093 0.26010805E+03 0.54331032E+04 7.275510 5.754241 0.088256 2.091788 0.999645 22.308252 62.491137 0.614269 0.477368 -1.018074 0.002613 0.002156 0.017571 0.017895 -0.019033 -0.023517 0.004214 -0.003824 -0.144703 -0.055393 0.008193 0.047199 8.192146 7.147901 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68.654369 0.772950 0.344819 -1.153499 0.023971 0.007116 -0.037117 0.044754 0.011033 -0.067360 0.012892 -0.067924 -0.084921 -0.093579 0.043347 0.050232 8.875460 6.368426 2.342560 -0.623650 14.265299 -2.493747 5.992655 0.052498 137 O 2.783662 3.065273 6.339841 -0.869670 34.665806 0.66426551E+03 0.17034418E+05 8.710549 8.119712 -0.615278 1.829939 0.994730 30.991411 87.425418 0.641726 0.372195 -1.115592 0.004395 0.054982 -0.019182 0.058398 -0.011394 -0.030760 0.006317 -0.020630 0.110973 -0.042984 -0.007882 0.050866 9.391391 11.686603 0.506253 0.730769 7.974898 0.547627 8.512674 0.071966 138 O 1.758167 3.022873 16.502224 -0.476609 21.626952 0.33016166E+03 0.70124938E+04 5.912643 5.482848 0.989900 2.407334 0.999182 24.980584 61.332316 0.844585 0.341442 -1.155593 -0.013268 0.005243 -0.011499 0.018323 0.053362 0.006182 -0.005040 0.017214 0.068896 -0.066225 0.023547 0.042678 5.986981 4.979322 -0.253846 1.316475 5.524180 0.397020 7.457440 -0.000103 139 O -0.802710 4.590428 13.121525 -0.480034 21.754084 0.33214331E+03 0.70640912E+04 5.939289 5.502497 1.034302 2.422620 0.998851 24.985964 61.356948 0.842461 0.341842 -1.155427 0.009369 -0.009971 0.008696 0.016212 0.002386 -0.017088 -0.042305 0.057392 -0.129245 -0.072458 0.017118 0.055341 6.083048 6.793336 -2.031190 0.764490 6.016377 -0.219554 5.439429 0.000080 140 O 1.742348 0.890401 12.493761 -0.474147 21.487761 0.33209141E+03 0.70611466E+04 5.884181 5.497332 1.147634 2.461125 0.999000 24.966362 61.256473 0.844133 0.341254 -1.156181 0.004178 0.013154 0.000243 0.013803 0.022423 -0.056188 0.017944 -0.018178 -0.045900 -0.073841 0.024649 0.049192 5.949520 5.634555 -1.235367 -0.764544 5.910852 1.223629 6.303154 0.000060 141 O 2.495362 10.457845 17.106804 -0.639984 45.955360 0.61687430E+03 0.15298301E+05 10.070471 7.571532 0.097663 2.064593 0.995704 28.713410 75.852580 0.708692 0.348499 -1.151199 0.019354 0.042735 -0.009049 0.047778 0.045945 0.004277 -0.006175 -0.054238 0.057282 -0.063455 0.019226 0.044229 12.411229 10.809556 3.219517 -2.807345 16.138252 -6.842893 10.285877 0.066610 142 O 4.247760 11.393140 16.083788 -0.561549 28.694280 0.40772612E+03 0.90690744E+04 7.202592 6.042732 1.260582 2.479895 0.999517 25.868723 63.611816 0.819940 0.335838 -1.168056 -0.010192 0.012375 0.010153 0.018976 -0.002949 -0.002652 0.039780 0.091473 0.026994 -0.070232 0.027951 0.042281 8.063521 12.867946 -0.745735 -1.002703 6.192100 -1.555883 5.130519 0.007748 143 O -0.708966 6.877536 17.410208 -0.550736 29.409491 0.41392259E+03 0.93033357E+04 7.419353 6.164001 0.482246 2.228086 0.996895 26.195881 66.174441 0.791679 0.344221 -1.153185 0.032408 -0.027193 0.001778 0.042343 -0.009169 0.016579 -0.048758 0.071855 0.047372 -0.071163 0.015187 0.055976 8.363397 12.778114 -0.899241 -2.189256 6.742094 1.212067 5.569982 0.044477 144 O 1.147470 8.078455 17.237439 -0.618911 44.997367 0.62868802E+03 0.15692221E+05 9.983612 7.691211 -0.076900 2.015448 0.994596 28.609791 76.248079 0.695459 0.352846 -1.145675 -0.028137 -0.027606 0.009848 0.040629 0.029292 0.041071 -0.030814 -0.051860 -0.015986 -0.073742 0.026402 0.047340 12.077555 13.029803 5.060519 1.828236 16.009653 3.924738 7.193208 0.080193 145 O 0.808851 4.096592 8.223357 -0.579290 33.079847 0.46510776E+03 0.10764452E+05 8.085528 6.570203 0.411138 2.191771 0.996241 27.007403 69.262161 0.760383 0.348045 -1.149846 -0.020242 0.006270 0.024510 0.032400 -0.038129 -0.058381 -0.024023 -0.056775 -0.020626 -0.091189 0.038968 0.052221 9.447538 7.576424 1.774926 -3.162761 6.691089 -3.708250 14.075100 0.056057 146 O -0.917046 2.775956 8.770645 -0.599225 34.061852 0.50588346E+03 0.11906698E+05 8.143505 6.805278 0.625989 2.257326 0.996735 27.184708 69.348741 0.758041 0.343299 -1.158649 0.016959 0.021307 0.024374 0.036547 -0.007229 0.015929 0.035638 0.026528 -0.154378 -0.070171 0.028374 0.041797 9.179904 11.931232 2.688416 3.013797 5.513726 0.761598 10.094753 0.040715 147 O 1.893648 8.802997 1.554252 -0.498753 23.032853 0.35081075E+03 0.75632899E+04 6.188587 5.661058 1.133987 2.445734 0.999417 25.394650 62.772025 0.829306 0.342573 -1.154889 0.014942 0.014726 -0.001902 0.021065 0.005787 -0.018156 0.047216 0.046622 -0.083637 -0.069682 0.026058 0.043624 6.428268 7.815955 2.161630 1.152430 5.871936 0.217534 5.596912 0.000046 148 O 5.038864 10.146080 4.487981 -0.462780 21.814418 0.33104155E+03 0.70500984E+04 6.011250 5.554304 1.026596 2.432793 0.998615 24.686211 61.093096 0.822973 0.349469 -1.146580 -0.009282 -0.000830 -0.012184 0.015339 -0.057868 -0.010434 0.019229 0.036009 0.012808 -0.064067 -0.000933 0.064999 6.161235 6.582837 -0.253930 2.116644 5.352031 -0.599115 6.548836 0.000067 149 O 4.239759 0.134682 0.793177 -0.485082 21.475422 0.32473319E+03 0.68599271E+04 5.842550 5.393892 1.024419 2.408594 0.999488 25.133359 61.285020 0.862987 0.335977 -1.161742 -0.001413 -0.010835 0.014626 0.018257 -0.014854 -0.056768 -0.010996 -0.051264 -0.018130 -0.074974 0.031763 0.043211 5.907171 4.544999 1.037371 -0.088050 6.797366 -1.343637 6.379149 -0.000016 150 O -1.473032 9.526291 18.797487 -0.660504 45.364162 0.65696544E+03 0.16546594E+05 9.958284 7.805265 0.071014 2.046566 0.996087 29.211578 77.699556 0.699320 0.347748 -1.152131 -0.017488 0.024514 0.036117 0.047023 -0.008683 -0.040680 0.004631 -0.048590 0.041371 -0.055547 0.014717 0.040830 11.922683 11.207788 -0.903309 -4.168317 7.103092 3.902651 17.457169 0.070479 151 O -3.341443 10.328151 19.737574 -0.542736 26.121986 0.38206809E+03 0.83823181E+04 6.790747 5.876401 1.235306 2.479800 0.999221 25.654710 63.167166 0.823701 0.338933 -1.162470 0.005291 0.009682 0.008102 0.013689 0.009204 0.009837 -0.023725 0.028966 -0.180470 -0.068254 0.020926 0.047328 7.449846 11.143743 -0.753969 1.463958 4.124597 0.422083 7.081198 0.009576 152 O 3.551146 5.899841 5.168802 -0.565223 35.742521 0.48480108E+03 0.11307724E+05 8.488792 6.696060 0.559825 2.247403 0.996619 26.690639 68.134995 0.757161 0.346822 -1.153854 -0.002514 0.027802 -0.042075 0.050493 -0.039971 0.018979 0.047303 0.030731 -0.005070 -0.075821 0.026861 0.048960 9.985907 12.591068 -4.940445 0.491976 11.665454 -2.427963 5.701198 0.041939 153 O 1.484505 6.123065 6.017265 -0.583918 33.444263 0.45413225E+03 0.10435856E+05 8.112424 6.452787 0.559257 2.236851 0.996744 27.021472 68.792857 0.775205 0.343830 -1.154682 0.004042 0.049786 0.034507 0.060710 0.056553 -0.037007 0.007634 0.047403 0.062565 -0.079354 0.011548 0.067806 9.605136 11.933962 3.796618 -3.569363 9.534482 -3.406051 7.346964 0.044147 154 O 6.573091 1.710966 5.131127 -0.592972 33.950347 0.52106521E+03 0.12366193E+05 8.142836 6.941565 0.558548 2.237753 0.996692 27.183530 69.839951 0.744232 0.346780 -1.154686 -0.014773 0.000352 -0.032318 0.035537 -0.004456 -0.005610 -0.036047 0.093299 0.058167 -0.071117 0.031600 0.039517 8.986590 11.637414 -0.898314 3.772277 7.030524 1.418284 8.291832 0.043798 155 O 5.174072 3.357086 4.579827 -0.588211 31.439868 0.45356409E+03 0.10422674E+05 7.758898 6.457867 0.596388 2.248576 0.997781 26.938626 68.648950 0.773027 0.344803 -1.153519 0.023973 -0.007114 -0.037273 0.044884 -0.011033 -0.067355 -0.012942 -0.067896 -0.084770 -0.093563 0.043351 0.050211 8.874174 6.367566 -2.342137 -0.623576 14.263005 2.493210 5.991953 0.052564 156 O 5.275104 9.405327 17.486227 -0.869594 34.661476 0.66415416E+03 0.17030834E+05 8.709699 8.118899 -0.615265 1.829985 0.994727 30.989029 87.416578 0.641775 0.372183 -1.115602 0.004445 -0.055021 -0.019195 0.058442 0.011409 -0.030748 -0.006302 -0.020609 0.110969 -0.042977 -0.007878 0.050855 9.390533 11.685331 -0.506247 0.730674 7.974213 -0.547624 8.512055 0.071970 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 29.998835 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= 170629 The rms potential error without charges in kcal/mol is= 4.43564 The rms potential error with partial charges in kcal/mol is= 0.77403 The RRMSE value at monopole order= 0.17450 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.77905 The RRMSE value at monopole order with cloud penetration is= 0.17564 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.34533 The RRMSE value at dipole order= 0.07785 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.33538 The RRMSE value at dipole order with cloud penetration= 0.07561 ****************************************************** 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.