124 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 11.832600 0.000000 0.000000 }, { 2.284439 11.609985 0.000000 }, { 4.764295 3.918201 15.243173 }] Mn 11.519661 7.369399 0.672834 0.933150 Mn 7.044411 3.688912 6.948753 0.933639 Mn 7.361673 8.158787 14.570339 0.933279 Mn 11.836923 11.839274 8.294420 0.933293 H 11.022283 10.514783 4.162911 0.117031 H 5.909507 2.082738 0.582289 0.276993 H 9.241250 11.580168 0.728624 0.125854 H 5.861373 3.785044 2.629447 0.118521 H 5.400339 4.131836 1.173724 0.122437 H 7.231633 2.593977 3.768112 0.129560 H 8.267011 3.389040 0.149383 0.127495 H 6.893852 6.072442 2.702615 0.127999 H 14.804878 8.686047 15.002331 0.087550 H 8.727582 7.356700 2.274281 0.083847 H 4.054228 4.784190 3.458676 0.117040 H 13.314725 8.172858 7.039297 0.276993 H 3.352738 6.737401 6.892963 0.125853 H 11.653738 8.548739 4.992139 0.118534 H 11.402479 9.068052 6.447862 0.122439 H 12.557850 6.974307 3.853474 0.129580 H 11.577852 6.111907 7.472203 0.127510 H 9.210040 7.977297 4.918972 0.128016 H 9.882574 4.637899 7.862429 0.087556 H 7.595919 6.426009 5.347305 0.083858 H 7.859051 5.013403 11.080262 0.117034 H 12.971827 13.445448 14.660884 0.276993 H 9.640084 3.948018 14.514549 0.125856 H 13.019961 11.743142 12.613726 0.118527 H 13.480995 11.396350 14.069449 0.122441 H 11.649701 12.934209 11.475061 0.129573 H 10.614323 12.139146 15.093790 0.127493 H 11.987482 9.455744 12.540558 0.128002 H 4.076456 6.842139 0.240842 0.087547 H 10.153752 8.171486 12.968892 0.083848 H 14.827106 10.743996 11.784497 0.117037 H 5.566609 7.355328 8.203876 0.276984 H 15.528596 8.790785 8.350210 0.125844 H 7.227596 6.979447 10.251034 0.118532 H 7.478855 6.460134 8.795311 0.122423 H 6.323484 8.553879 11.389699 0.129573 H 7.303482 9.416279 7.770970 0.127497 H 9.671294 7.550889 10.324201 0.128011 H 8.998760 10.890287 7.380744 0.087550 H 11.285415 9.102177 9.895868 0.083857 C 10.285498 12.380580 4.185775 -0.011626 C 6.937998 1.443591 2.106607 0.266352 C 10.187428 10.848025 2.338303 -0.001948 C 10.571867 11.148622 3.652264 -0.181353 C 10.710173 12.729837 5.589672 0.612365 C 10.539927 9.536161 1.746868 0.554994 C 7.360395 4.562432 1.498404 0.176868 C 9.510513 11.791881 1.592912 -0.239545 C 6.118868 3.739906 1.695041 -0.107023 C 7.370227 1.744566 3.417519 -0.236146 C 8.335530 4.192751 0.611251 -0.199615 C 7.536978 5.760575 2.108131 -0.209071 C 9.421746 5.019892 0.405468 0.086680 C 8.665090 6.528753 1.858143 0.093527 C 2.365779 5.867329 3.435811 -0.011542 C 13.743283 7.040321 5.514980 0.266343 C 3.888436 5.667675 5.283284 -0.001957 C 3.519273 5.348502 3.969322 -0.181361 C 1.941105 5.518073 2.031915 0.612312 C 5.107564 5.068535 5.874719 0.555005 C 10.601570 7.228004 6.123183 0.176880 C 3.093024 6.514078 6.028675 -0.239555 C 11.648314 8.287374 5.926546 -0.107023 C 13.364523 6.674331 4.204067 -0.236142 C 10.776033 6.199843 7.010335 -0.199600 C 9.391876 7.286061 5.513456 -0.209035 C 9.754745 5.293754 7.216118 0.086696 C 8.420354 6.327480 5.763444 0.093556 C 8.595836 3.147606 11.057398 -0.011618 C 11.943336 14.084595 13.136566 0.266350 C 8.693906 4.680161 12.904870 -0.001948 C 8.309467 4.379564 11.590909 -0.181352 C 8.171161 2.798349 9.653501 0.612365 C 8.341407 5.992025 13.496305 0.554997 C 11.520939 10.965754 13.744769 0.176869 C 9.370821 3.736305 13.650261 -0.239542 C 12.762466 11.788280 13.548132 -0.107022 C 11.511107 13.783620 11.825654 -0.236130 C 10.545804 11.335435 14.631922 -0.199614 C 11.344356 9.767611 13.135042 -0.209060 C 9.459588 10.508294 14.837705 0.086682 C 10.216244 8.999433 13.385030 0.093531 C 16.515555 9.660857 11.807362 -0.011553 C 5.138051 8.487865 9.728193 0.266347 C 14.992898 9.860511 9.959889 -0.001957 C 15.362061 10.179684 11.273851 -0.181366 C 16.940229 10.010113 13.211258 0.612314 C 13.773770 10.459651 9.368454 0.554999 C 8.279764 8.300182 9.119990 0.176876 C 15.788310 9.014108 9.214498 -0.239572 C 7.233020 7.240812 9.316627 -0.107026 C 5.516811 8.853855 11.039106 -0.236156 C 8.105301 9.328343 8.232838 -0.199612 C 9.489458 8.242125 9.729717 -0.209053 C 9.126589 10.234432 8.027055 0.086674 C 10.460980 9.200706 9.479729 0.093545 N 9.642977 6.161335 1.074644 -0.226990 N 6.259760 2.351327 1.320059 -0.362278 N 8.592066 5.297056 6.546943 -0.227059 N 12.983568 7.881049 6.301528 -0.362278 N 9.238357 9.366851 14.168529 -0.227010 N 12.621574 13.176859 13.923114 -0.362276 N 10.289268 10.231130 8.696230 -0.227010 N 5.897766 7.647137 8.941645 -0.362287 O 11.155514 8.674214 2.449578 -0.563921 O 10.244497 9.287358 0.535035 -0.567651 O 11.248033 11.800073 6.263420 -0.554288 O 8.280323 2.290627 5.989043 -0.580009 O 5.834448 4.298119 5.172009 -0.563917 O 5.408723 5.310372 7.086551 -0.567652 O 2.749536 4.810829 1.358167 -0.554320 O 12.653029 5.886781 1.632544 -0.579956 O 7.725820 6.853972 12.793595 -0.563918 O 8.636837 6.240828 14.708138 -0.567654 O 7.633301 3.728113 8.979753 -0.554347 O 10.601011 13.237559 9.254130 -0.579971 O 13.046886 11.230067 10.071164 -0.563917 O 13.472611 10.217814 8.156622 -0.567666 O 16.131798 10.717357 13.885006 -0.554303 O 6.228305 9.641405 13.610629 -0.579974 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 11.519661 7.369399 0.672834 0.933150 166.188733 0.40278560E+04 0.15455673E+06 23.572355 19.976871 0.254767 1.848312 0.999939 56.405708 166.634831 0.429615 0.371546 -1.170441 0.065258 0.020146 -0.011241 0.069216 0.015991 0.027194 -0.029036 -0.039450 0.035238 -0.052288 0.009402 0.042887 27.367284 27.667669 -7.079252 -1.599606 27.547688 6.097553 26.886494 4.753917 2 Mn 7.044411 3.688912 6.948753 0.933639 166.107200 0.40254096E+04 0.15443639E+06 23.562886 19.969239 0.255708 1.848650 0.999939 56.395576 166.580025 0.429756 0.371488 -1.170510 -0.032476 -0.060293 0.011285 0.069407 0.007624 -0.023367 0.032251 0.048661 0.034720 -0.052406 0.009563 0.042843 27.355835 24.859500 -6.525156 5.670943 30.332133 -2.744683 26.875872 4.754388 3 Mn 7.361673 8.158787 14.570339 0.933279 166.166750 0.40271909E+04 0.15452408E+06 23.569850 19.974835 0.255016 1.848403 0.999939 56.402850 166.619878 0.429652 0.371531 -1.170459 -0.065313 -0.020168 0.011257 0.069277 0.016076 0.027166 -0.029059 -0.039395 0.035079 -0.052311 0.009452 0.042860 27.364291 27.664746 -7.078405 -1.599213 27.544610 6.096584 26.883516 4.754019 4 Mn 11.836923 11.839274 8.294420 0.933293 166.163906 0.40271275E+04 0.15452077E+06 23.569383 19.974524 0.255069 1.848415 0.999939 56.402891 166.618610 0.429661 0.371526 -1.170465 0.032397 0.060177 -0.011240 0.069261 0.007419 -0.023298 0.032295 0.048627 0.035184 -0.052346 0.009439 0.042907 27.363613 24.866723 -6.527447 5.673023 30.340785 -2.746011 26.883331 4.754020 5 H 11.022283 10.514783 4.162911 0.117031 1.137316 0.80775453E+01 0.79754036E+02 1.805804 1.662002 -1.363472 2.224946 0.994706 3.722096 10.563530 0.483746 1.282375 -0.706222 0.022469 -0.022159 0.019451 0.037071 -0.006704 0.006724 -0.004345 0.001579 -0.005448 -0.007165 -0.004997 0.012162 1.896022 1.529993 -0.369252 0.283606 2.232622 -0.377421 1.925451 -0.000218 6 H 5.909507 2.082738 0.582289 0.276993 0.633160 0.39952838E+01 0.33441113E+02 1.287382 1.221368 -1.010544 2.477507 0.999972 2.750175 7.444586 0.522632 1.400157 -0.683452 -0.014641 -0.012057 -0.027364 0.033294 -0.007751 0.010279 0.006596 -0.038130 0.009914 -0.026607 0.006236 0.020371 1.331453 1.224076 0.049479 0.323783 1.270789 0.118558 1.499493 -0.000098 7 H 9.241250 11.580168 0.728624 0.125854 1.105254 0.79570255E+01 0.78017353E+02 1.766140 1.647900 -1.050640 2.387036 0.997046 3.494353 9.779051 0.488116 1.279801 -0.708859 -0.008004 -0.007328 -0.032059 0.033846 -0.003055 0.007282 -0.000417 -0.004496 0.026316 -0.010413 -0.001425 0.011838 1.827605 1.497069 0.014200 0.387718 1.775874 0.255824 2.209871 0.000123 8 H 5.861373 3.785044 2.629447 0.118521 1.027854 0.75347971E+01 0.73693860E+02 1.758445 1.656586 -1.027288 2.387478 0.996152 3.698496 10.720658 0.458520 1.365802 -0.689699 -0.009852 -0.006586 0.032244 0.034353 0.005510 -0.005366 -0.002185 -0.007796 -0.004130 -0.008470 -0.000936 0.009406 1.827791 1.606460 -0.110276 -0.262887 1.584483 0.031122 2.292429 -0.000110 9 H 5.400339 4.131836 1.173724 0.122437 0.984897 0.69770804E+01 0.67320773E+02 1.741506 1.616987 -1.196440 2.307905 0.994005 3.792325 11.122739 0.451711 1.405304 -0.680924 -0.027266 0.007234 -0.016680 0.032772 -0.001863 0.005596 0.002273 -0.006188 -0.014872 -0.009363 0.003195 0.006168 1.839475 2.034362 -0.345802 0.425220 1.695836 -0.275261 1.788229 -0.000268 10 H 7.231633 2.593977 3.768112 0.129560 1.039532 0.74807729E+01 0.73286052E+02 1.776143 1.657786 -1.388085 2.225643 0.993280 3.815106 11.193048 0.453826 1.377659 -0.685843 -0.003974 0.032535 0.014619 0.035889 -0.002177 0.005541 0.003638 -0.017217 -0.008813 -0.011657 0.000600 0.011057 1.854099 1.419574 -0.246852 0.043734 2.386681 0.212293 1.756042 -0.000530 11 H 8.267011 3.389040 0.149383 0.127495 1.084811 0.81137204E+01 0.78676499E+02 1.644071 1.591597 -0.924708 2.439689 0.999364 3.226245 8.522633 0.539515 1.170786 -0.736477 0.002556 -0.030633 -0.017374 0.035310 -0.003772 -0.008030 0.014072 -0.007653 -0.000661 -0.013982 -0.005042 0.019024 1.650692 1.416364 0.178451 -0.011442 2.038270 0.242633 1.497442 0.000182 12 H 6.893852 6.072442 2.702615 0.127999 1.082254 0.80321923E+01 0.78620817E+02 1.722256 1.645909 -0.874802 2.472792 0.999123 3.346858 9.235423 0.494759 1.264763 -0.713840 -0.024535 0.008672 0.022203 0.034207 0.003714 -0.009844 0.010828 -0.002927 -0.022605 -0.018846 0.006921 0.011925 1.749505 1.866743 -0.074860 -0.398454 1.496887 0.178904 1.884884 0.000200 13 H 14.804878 8.686047 15.002331 0.087550 1.247273 0.90876499E+01 0.91344636E+02 1.862040 1.723066 -0.900311 2.440986 0.998676 3.503777 9.660306 0.497383 1.225134 -0.722660 0.027212 -0.015885 -0.034379 0.046634 0.001644 -0.010004 0.016407 -0.003089 0.001282 -0.019616 0.000539 0.019076 1.929724 2.215585 -0.078038 -0.643794 1.517324 0.108605 2.056263 0.000680 14 H 8.727582 7.356700 2.274281 0.083847 1.237546 0.90718624E+01 0.91429088E+02 1.867686 1.732644 -0.991669 2.395146 0.997525 3.597683 10.033438 0.489739 1.240948 -0.718118 -0.000281 0.040965 0.018902 0.045116 -0.002970 -0.011446 0.012895 -0.009173 -0.023504 -0.019335 0.000033 0.019302 1.936855 1.556478 0.287002 0.096648 2.439333 0.450220 1.814755 0.000210 15 H 4.054228 4.784190 3.458676 0.117040 1.137260 0.80770360E+01 0.79747591E+02 1.805732 1.661941 -1.363437 2.224973 0.994706 3.721964 10.562993 0.483760 1.282361 -0.706225 0.017406 -0.026321 -0.019456 0.037071 -0.005907 -0.002962 0.007432 -0.006538 -0.005459 -0.007165 -0.004994 0.012159 1.895944 2.066448 -0.474799 -0.315551 1.696014 0.351117 1.925369 -0.000219 16 H 13.314725 8.172858 7.039297 0.276993 0.633163 0.39953013E+01 0.33441299E+02 1.287386 1.221371 -1.010550 2.477504 0.999972 2.750181 7.444608 0.522632 1.400157 -0.683452 0.014659 0.012039 0.027362 0.033295 -0.014396 0.008457 0.008813 0.029416 0.009915 -0.026608 0.006236 0.020372 1.331457 1.287796 0.036944 0.178843 1.207073 0.294805 1.499503 -0.000098 17 H 3.352738 6.737401 6.892963 0.125853 1.105242 0.79568772E+01 0.78015151E+02 1.766092 1.647857 -1.050568 2.387070 0.997046 3.494283 9.778651 0.488137 1.279758 -0.708869 0.008738 0.006442 0.032060 0.033848 -0.003686 0.001001 0.007224 0.001853 0.026315 -0.010420 -0.001416 0.011836 1.827554 1.770807 -0.039667 0.325854 1.502042 0.331023 2.209814 0.000122 18 H 11.653738 8.548739 4.992139 0.118534 1.027837 0.75346499E+01 0.73692282E+02 1.758449 1.656587 -1.027400 2.387434 0.996152 3.698478 10.720701 0.458512 1.365831 -0.689693 0.008369 0.008397 -0.032245 0.034355 0.003625 -0.003184 -0.004840 0.011387 -0.004151 -0.008466 -0.000943 0.009410 1.827795 1.543520 -0.097892 -0.020213 1.647420 -0.263956 2.292445 -0.000109 19 H 11.402479 9.068052 6.447862 0.122439 0.984881 0.69769395E+01 0.67319013E+02 1.741482 1.616967 -1.196394 2.307928 0.994005 3.792270 11.122513 0.451715 1.405298 -0.680925 -0.001830 0.028153 0.016676 0.032772 -0.002896 0.003310 0.005051 0.004312 -0.014879 -0.009363 0.003196 0.006167 1.839447 1.577419 -0.255888 -0.187982 2.152715 0.470352 1.788207 -0.000268 20 H 12.557850 6.974307 3.853474 0.129580 1.039396 0.74796069E+01 0.73272249E+02 1.776049 1.657705 -1.388029 2.225696 0.993282 3.814863 11.192390 0.453815 1.377739 -0.685828 -0.031154 0.010185 -0.014628 0.035893 -0.005271 0.004637 0.004729 0.014287 -0.008816 -0.011650 0.000594 0.011056 1.853995 2.256967 -0.411612 0.216726 1.549068 0.001925 1.755949 -0.000528 21 H 11.577852 6.111907 7.472203 0.127510 1.084743 0.81130327E+01 0.78667887E+02 1.643977 1.591510 -0.924678 2.439712 0.999365 3.226111 8.522076 0.539542 1.170757 -0.736484 0.029565 -0.008421 0.017375 0.035311 -0.004943 0.012259 -0.010595 0.004223 -0.000655 -0.013982 -0.005045 0.019026 1.650597 2.082563 0.047333 0.235843 1.371865 -0.058065 1.497363 0.000179 22 H 9.210040 7.977297 4.918972 0.128016 1.082173 0.80314462E+01 0.78611937E+02 1.722202 1.645858 -0.874856 2.472793 0.999123 3.346699 9.234987 0.494754 1.264801 -0.713833 -0.003771 0.025750 -0.022211 0.034214 0.002879 0.008725 -0.011748 0.005519 -0.022608 -0.018846 0.006918 0.011928 1.749449 1.482263 0.000780 0.098608 1.881258 -0.425482 1.884825 0.000200 23 H 9.882574 4.637899 7.862429 0.087556 1.247254 0.90874288E+01 0.91341353E+02 1.861976 1.723011 -0.900254 2.441013 0.998676 3.503705 9.659877 0.497409 1.225085 -0.722671 0.010339 -0.029765 0.034384 0.046638 0.000934 0.014167 -0.012985 0.004108 0.001288 -0.019615 0.000535 0.019080 1.929656 1.513735 0.060042 -0.017727 2.219039 -0.652618 2.056194 0.000678 24 H 7.595919 6.426009 5.347305 0.083858 1.237473 0.90711948E+01 0.91420713E+02 1.867625 1.732591 -0.991564 2.395210 0.997526 3.597519 10.032903 0.489742 1.240963 -0.718116 -0.040142 0.008191 -0.018912 0.045123 -0.004490 0.010445 -0.013720 0.006243 -0.023507 -0.019335 0.000030 0.019305 1.936788 2.515058 0.098356 0.460390 1.480605 0.007909 1.814701 0.000209 25 H 7.859051 5.013403 11.080262 0.117034 1.137307 0.80774393E+01 0.79752493E+02 1.805770 1.661973 -1.363447 2.224960 0.994706 3.722054 10.563277 0.483760 1.282347 -0.706228 -0.022467 0.022160 -0.019452 0.037070 -0.006704 0.006724 -0.004342 0.001576 -0.005442 -0.007166 -0.004994 0.012161 1.895986 1.529968 -0.369245 0.283599 2.232579 -0.377414 1.925412 -0.000220 26 H 12.971827 13.445448 14.660884 0.276993 0.633167 0.39953400E+01 0.33441688E+02 1.287389 1.221374 -1.010547 2.477503 0.999972 2.750194 7.444639 0.522633 1.400150 -0.683453 0.014641 0.012056 0.027362 0.033293 -0.007751 0.010278 0.006596 -0.038131 0.009913 -0.026607 0.006235 0.020372 1.331460 1.224082 0.049481 0.323786 1.270794 0.118560 1.499502 -0.000099 27 H 9.640084 3.948018 14.514549 0.125856 1.105241 0.79569057E+01 0.78015879E+02 1.766127 1.647889 -1.050609 2.387053 0.997046 3.494321 9.778941 0.488118 1.279802 -0.708859 0.008005 0.007328 0.032059 0.033847 -0.003055 0.007282 -0.000416 -0.004498 0.026315 -0.010414 -0.001423 0.011837 1.827590 1.497059 0.014200 0.387715 1.775859 0.255821 2.209854 0.000126 28 H 13.019961 11.743142 12.613726 0.118527 1.027847 0.75347304E+01 0.73693153E+02 1.758448 1.656587 -1.027342 2.387456 0.996152 3.698491 10.720691 0.458516 1.365815 -0.689696 0.009854 0.006586 -0.032244 0.034353 0.005510 -0.005365 -0.002187 -0.007795 -0.004141 -0.008468 -0.000939 0.009407 1.827794 1.606461 -0.110276 -0.262892 1.584482 0.031126 2.292437 -0.000109 29 H 13.480995 11.396350 14.069449 0.122441 0.984870 0.69768405E+01 0.67317874E+02 1.741476 1.616961 -1.196413 2.307923 0.994005 3.792254 11.122480 0.451714 1.405308 -0.680924 0.027269 -0.007233 0.016678 0.032773 -0.001863 0.005596 0.002273 -0.006188 -0.014874 -0.009364 0.003196 0.006168 1.839441 2.034321 -0.345791 0.425208 1.695804 -0.275252 1.788198 -0.000268 30 H 11.649701 12.934209 11.475061 0.129573 1.039431 0.74798905E+01 0.73275545E+02 1.776068 1.657720 -1.388015 2.225695 0.993281 3.814914 11.192491 0.453820 1.377712 -0.685833 0.003976 -0.032537 -0.014624 0.035893 -0.002174 0.005540 0.003639 -0.017217 -0.008808 -0.011656 0.000599 0.011056 1.854017 1.419522 -0.246835 0.043729 2.386564 0.212283 1.755966 -0.000528 31 H 10.614323 12.139146 15.093790 0.127493 1.084830 0.81139082E+01 0.78678900E+02 1.644102 1.591626 -0.924722 2.439682 0.999364 3.226271 8.522777 0.539504 1.170801 -0.736473 -0.002556 0.030633 0.017374 0.035309 -0.003772 -0.008029 0.014072 -0.007653 -0.000660 -0.013982 -0.005042 0.019024 1.650724 1.416389 0.178457 -0.011442 2.038314 0.242641 1.497468 0.000183 32 H 11.987482 9.455744 12.540558 0.128002 1.082226 0.80319398E+01 0.78617843E+02 1.722242 1.645895 -0.874831 2.472789 0.999123 3.346808 9.235300 0.494755 1.264780 -0.713837 0.024537 -0.008671 -0.022206 0.034210 0.003712 -0.009843 0.010828 -0.002925 -0.022607 -0.018846 0.006920 0.011926 1.749490 1.866728 -0.074861 -0.398452 1.496874 0.178903 1.884869 0.000206 33 H 4.076456 6.842139 0.240842 0.087547 1.247307 0.90879781E+01 0.91349115E+02 1.862105 1.723122 -0.900313 2.440985 0.998676 3.503843 9.660673 0.497362 1.225170 -0.722652 -0.027212 0.015887 0.034379 0.046635 0.001646 -0.010004 0.016407 -0.003089 0.001287 -0.019617 0.000540 0.019077 1.929795 2.215674 -0.078041 -0.643831 1.517372 0.108610 2.056340 0.000680 34 H 10.153752 8.171486 12.968892 0.083848 1.237525 0.90716710E+01 0.91426641E+02 1.867665 1.732626 -0.991635 2.395165 0.997525 3.597636 10.033266 0.489742 1.240948 -0.718119 0.000282 -0.040965 -0.018905 0.045118 -0.002971 -0.011445 0.012895 -0.009174 -0.023504 -0.019334 0.000032 0.019302 1.936832 1.556461 0.286994 0.096647 2.439300 0.450213 1.814736 0.000214 35 H 14.827106 10.743996 11.784497 0.117037 1.137287 0.80772881E+01 0.79750801E+02 1.805766 1.661971 -1.363494 2.224944 0.994705 3.722044 10.563310 0.483753 1.282368 -0.706223 -0.017406 0.026322 0.019454 0.037071 -0.005905 -0.002965 0.007433 -0.006541 -0.005459 -0.007163 -0.004997 0.012160 1.895981 2.066489 -0.474809 -0.315556 1.696043 0.351125 1.925410 -0.000218 36 H 5.566609 7.355328 8.203876 0.276984 0.633177 0.39954138E+01 0.33442406E+02 1.287394 1.221379 -1.010511 2.477516 0.999972 2.750207 7.444646 0.522637 1.400136 -0.683456 -0.014661 -0.012039 -0.027365 0.033297 -0.014395 0.008459 0.008818 0.029415 0.009917 -0.026611 0.006240 0.020371 1.331465 1.287806 0.036942 0.178842 1.207080 0.294805 1.499508 -0.000100 37 H 15.528596 8.790785 8.350210 0.125844 1.105327 0.79576740E+01 0.78025255E+02 1.766208 1.647960 -1.050668 2.387012 0.997045 3.494489 9.779510 0.488111 1.279789 -0.708861 -0.008737 -0.006438 -0.032058 0.033845 -0.003684 0.000999 0.007227 0.001850 0.026314 -0.010419 -0.001419 0.011838 1.827679 1.770935 -0.039677 0.325885 1.502135 0.331052 2.209967 0.000124 38 H 7.227596 6.979447 10.251034 0.118532 1.027849 0.75347605E+01 0.73693647E+02 1.758462 1.656600 -1.027416 2.387425 0.996152 3.698511 10.720824 0.458510 1.365831 -0.689693 -0.008368 -0.008393 0.032247 0.034356 0.003624 -0.003183 -0.004841 0.011387 -0.004146 -0.008466 -0.000942 0.009408 1.827809 1.543535 -0.097894 -0.020215 1.647434 -0.263954 2.292460 -0.000109 39 H 7.478855 6.460134 8.795311 0.122423 0.984965 0.69776607E+01 0.67327567E+02 1.741559 1.617032 -1.196381 2.307915 0.994005 3.792455 11.123109 0.451715 1.405266 -0.680931 0.001832 -0.028148 -0.016674 0.032767 -0.002898 0.003310 0.005050 0.004314 -0.014875 -0.009362 0.003194 0.006168 1.839532 1.577488 -0.255910 -0.187998 2.152824 0.470384 1.788284 -0.000270 40 H 6.323484 8.553879 11.389699 0.129573 1.039443 0.74800123E+01 0.73277113E+02 1.776088 1.657738 -1.388055 2.225675 0.993281 3.814960 11.192693 0.453815 1.377720 -0.685832 0.031154 -0.010183 0.014626 0.035891 -0.005274 0.004637 0.004731 0.014287 -0.008814 -0.011653 0.000596 0.011057 1.854039 2.257026 -0.411627 0.216733 1.549100 0.001925 1.755989 -0.000528 41 H 7.303482 9.416279 7.770970 0.127497 1.084826 0.81138342E+01 0.78677683E+02 1.644066 1.591592 -0.924765 2.439661 0.999364 3.226259 8.522605 0.539526 1.170761 -0.736482 -0.029565 0.008423 -0.017371 0.035310 -0.004942 0.012257 -0.010596 0.004223 -0.000658 -0.013982 -0.005043 0.019025 1.650687 2.082691 0.047338 0.235861 1.371932 -0.058070 1.497439 0.000180 42 H 9.671294 7.550889 10.324201 0.128011 1.082214 0.80318278E+01 0.78616484E+02 1.722230 1.645884 -0.874862 2.472779 0.999123 3.346777 9.235203 0.494756 1.264781 -0.713837 0.003771 -0.025746 0.022211 0.034211 0.002880 0.008725 -0.011748 0.005522 -0.022607 -0.018846 0.006919 0.011927 1.749477 1.482288 0.000781 0.098611 1.881288 -0.425490 1.884856 0.000204 43 H 8.998760 10.890287 7.380744 0.087550 1.247266 0.90875026E+01 0.91341508E+02 1.861913 1.722958 -0.900324 2.440966 0.998676 3.503717 9.659612 0.497446 1.225001 -0.722689 -0.010334 0.029762 -0.034379 0.046632 0.000933 0.014167 -0.012984 0.004109 0.001276 -0.019615 0.000536 0.019078 1.929587 1.513692 0.060042 -0.017728 2.218952 -0.652579 2.056117 0.000678 44 H 11.285415 9.102177 9.895868 0.083857 1.237488 0.90713367E+01 0.91422517E+02 1.867639 1.732603 -0.991638 2.395174 0.997525 3.597563 10.033052 0.489741 1.240960 -0.718116 0.040142 -0.008185 0.018909 0.045121 -0.004488 0.010444 -0.013720 0.006242 -0.023506 -0.019335 0.000032 0.019304 1.936804 2.515087 0.098361 0.460394 1.480615 0.007909 1.814711 0.000214 45 C 10.285498 12.380580 4.185775 -0.011626 40.336295 0.42899387E+03 0.99723335E+04 10.073448 6.806333 0.013480 2.001778 0.999265 27.257887 75.919739 0.650660 0.404955 -1.080224 -0.006817 -0.001791 -0.055590 0.056035 -0.003745 0.005267 -0.001931 -0.002869 -0.037817 -0.014106 0.002869 0.011237 12.787296 6.438086 -2.253883 3.310220 14.624959 1.747881 17.298843 -0.000604 46 C 6.937998 1.443591 2.106607 0.266352 33.496099 0.34095362E+03 0.75283923E+04 9.159450 6.231777 0.090391 2.057466 0.999436 24.505216 67.833632 0.649441 0.427130 -1.059559 -0.025931 0.031703 -0.018188 0.044814 -0.024521 0.023678 -0.001249 -0.048480 -0.004105 -0.044672 0.006343 0.038329 11.741802 6.614077 -3.895728 3.039063 17.257814 -1.989121 11.353516 -0.000578 47 C 10.187428 10.848025 2.338303 -0.001948 41.672376 0.42988986E+03 0.10006310E+05 10.348698 6.842581 -0.062825 1.978914 0.999291 27.251899 76.150031 0.644281 0.408427 -1.077066 -0.000857 0.052230 0.012488 0.053709 -0.004396 0.007258 -0.000430 0.002772 0.024584 -0.009791 -0.002356 0.012147 13.614671 6.937960 -3.975642 1.764553 20.691723 3.439225 13.214329 -0.004253 48 C 10.571867 11.148622 3.652264 -0.181353 40.647734 0.48568314E+03 0.11809085E+05 10.431740 7.483440 -0.222757 1.880205 0.999421 31.514986 93.945167 0.582589 0.432395 -1.047980 0.004997 0.024011 -0.023037 0.033648 -0.006490 0.004216 -0.029081 0.037870 -0.047891 -0.042671 0.011868 0.030804 12.654874 6.266355 -2.077874 2.040081 16.382680 3.812138 15.315588 0.004515 49 C 10.710173 12.729837 5.589672 0.612365 26.149224 0.24930829E+03 0.51497256E+04 8.062097 5.582345 -0.009550 2.052644 0.999348 22.132687 61.541980 0.632603 0.468735 -1.023300 0.041650 0.020306 0.057988 0.074227 0.030646 -0.057800 -0.026950 0.096133 -0.168460 -0.081747 -0.027462 0.109209 9.935515 5.109733 -1.454499 2.317955 12.058450 0.562974 12.638363 0.021725 50 C 10.539927 9.536161 1.746868 0.554994 27.334318 0.27202253E+03 0.57376922E+04 8.316178 5.786746 -0.042857 2.024981 0.999621 23.067455 64.629621 0.629040 0.461631 -1.028119 0.021472 -0.047724 -0.021973 0.056758 0.058600 -0.018923 -0.033974 0.102356 -0.065388 -0.077597 -0.019560 0.097158 10.568605 5.893781 -2.883884 1.042509 15.809728 3.083754 10.002306 0.011182 51 C 7.360395 4.562432 1.498404 0.176868 28.239400 0.37528779E+03 0.85077277E+04 8.340897 6.657918 -0.089522 2.007460 0.999584 25.195176 71.215233 0.609977 0.442939 -1.047501 -0.014934 -0.019426 0.011971 0.027271 0.004378 0.007413 -0.017436 0.011887 -0.005440 -0.023202 0.008112 0.015090 9.584894 10.623617 4.399183 -2.163405 11.470017 0.409588 6.661050 0.002336 52 C 9.510513 11.791881 1.592912 -0.239545 41.469166 0.48039929E+03 0.11606477E+05 10.450605 7.338435 -0.028837 1.944347 0.999505 31.271045 91.825713 0.603076 0.420374 -1.059234 0.012477 -0.016310 0.004152 0.020950 0.006247 0.012205 -0.005514 0.066568 0.111565 -0.052956 0.010349 0.042608 13.076788 7.372137 -4.348096 2.451429 21.063556 0.263851 10.794670 0.004361 53 C 6.118868 3.739906 1.695041 -0.107023 28.023077 0.37609730E+03 0.85990206E+04 8.254182 6.541605 -0.323210 1.921260 0.995392 27.941853 81.410624 0.627852 0.426677 -1.048938 0.042081 -0.095322 -0.029480 0.108287 0.000313 -0.000551 0.020996 -0.065324 -0.072325 -0.030048 -0.020568 0.050616 9.742670 9.215449 0.917703 -0.072720 12.757645 -1.093038 7.254917 0.000002 54 C 7.370227 1.744566 3.417519 -0.236146 40.627344 0.51479817E+03 0.12680236E+05 10.407521 7.686205 -0.218748 1.887580 0.998654 31.778244 94.849331 0.577827 0.430346 -1.050903 0.012756 -0.015509 0.015125 0.025140 -0.013143 -0.009022 0.009562 -0.002314 -0.106125 -0.037889 0.004495 0.033394 12.367905 7.071530 -3.013620 3.900708 14.268948 -1.960558 15.763238 0.003873 55 C 8.335530 4.192751 0.611251 -0.199615 30.062436 0.43320942E+03 0.10170481E+05 8.350788 6.931737 0.194563 2.034393 0.999688 29.560458 84.780038 0.627256 0.415927 -1.065062 0.014072 -0.004461 0.004287 0.015372 -0.007535 0.005772 0.013263 -0.020888 0.026714 -0.020884 0.000076 0.020808 9.130011 10.786327 3.595948 -2.757719 9.697131 -0.012961 6.906576 0.000843 56 C 7.536978 5.760575 2.108131 -0.209071 31.095316 0.43733023E+03 0.10297593E+05 8.542405 6.958311 0.226104 2.048628 0.999404 29.561958 85.072441 0.626542 0.415173 -1.064920 0.011344 0.002760 0.006187 0.013213 -0.008961 -0.017089 -0.003634 0.027565 -0.007437 -0.020868 -0.005487 0.026355 9.489629 10.390896 3.807988 -1.719343 10.697099 1.261076 7.380891 0.000904 57 C 9.421746 5.019892 0.405468 0.086680 25.420156 0.32944907E+03 0.72484986E+04 7.574606 6.103199 0.208071 2.079341 0.999824 26.096157 73.300856 0.656581 0.423992 -1.056200 -0.008324 0.033900 0.037162 0.050986 -0.031804 0.006051 0.003978 -0.005252 0.084179 -0.046626 0.017758 0.028868 8.375211 10.044432 2.865430 -2.363725 8.277129 0.770380 6.804073 0.004303 58 C 8.665090 6.528753 1.858143 0.093527 24.977715 0.32364404E+03 0.70983206E+04 7.502796 6.061651 0.182922 2.073288 0.999813 26.016916 73.270032 0.655953 0.425741 -1.053758 0.020308 -0.035779 -0.026950 0.049182 -0.028774 0.023833 -0.001490 -0.042094 0.024778 -0.047619 0.009964 0.037654 8.309301 9.385292 2.777306 -1.821838 8.863093 1.182883 6.679517 0.003868 59 C 2.365779 5.867329 3.435811 -0.011542 40.332267 0.42894720E+03 0.99709795E+04 10.072882 6.806029 0.013508 2.001811 0.999265 27.256109 75.913817 0.650664 0.404963 -1.080218 0.003078 0.006376 0.055542 0.055992 -0.004020 -0.000879 0.005509 -0.000199 -0.037816 -0.014088 0.002850 0.011239 12.786483 13.464932 -3.636445 2.353811 7.596743 2.910352 17.297774 -0.000605 60 C 13.743283 7.040321 5.514980 0.266343 33.496112 0.34095634E+03 0.75284612E+04 9.159408 6.231783 0.090453 2.057482 0.999435 24.505311 67.833748 0.649444 0.427127 -1.059562 -0.026087 0.031589 0.018185 0.044823 -0.031884 0.003349 0.023474 0.026293 -0.004092 -0.044681 0.006347 0.038333 11.741660 15.384786 -5.621404 -1.364929 8.486648 3.365911 11.353546 -0.000577 61 C 3.888436 5.667675 5.283284 -0.001957 41.670835 0.42988358E+03 0.10006066E+05 10.348191 6.842384 -0.062671 1.978960 0.999291 27.251740 76.147707 0.644315 0.408409 -1.077084 -0.051071 0.010947 -0.012495 0.053705 -0.003579 0.000998 0.007215 -0.005860 0.024613 -0.009830 -0.002328 0.012158 13.613769 18.671326 -6.284122 3.714645 8.956352 1.067492 13.213628 -0.004255 62 C 3.519273 5.348502 3.969322 -0.181361 40.646679 0.48567480E+03 0.11808793E+05 10.431460 7.483317 -0.222688 1.880231 0.999421 31.514541 93.942503 0.582602 0.432388 -1.047988 -0.024501 -0.000249 0.023022 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38.269604 0.44912627E+03 0.10540364E+05 9.715415 6.929381 -0.186552 1.973070 0.998538 28.060948 78.036651 0.650979 0.400914 -1.085026 -0.013381 -0.087722 -0.082925 0.121453 -0.049977 0.074012 0.037774 -0.217132 -0.014449 -0.159350 0.033180 0.126171 12.320929 7.745691 -2.995571 3.316848 19.516823 -2.946488 9.700272 -0.000395 107 N 10.289268 10.231130 8.696230 -0.227010 32.532134 0.49465641E+03 0.11800389E+05 8.498552 7.223281 -0.011422 2.034818 0.996777 27.364057 74.798769 0.649108 0.395546 -1.097191 -0.125005 -0.103203 0.036288 0.166115 -0.074204 0.028952 0.007386 -0.000282 0.131949 -0.100809 0.035302 0.065507 9.248458 9.695024 2.009775 1.484202 10.154248 -2.340176 7.896103 0.037392 108 N 5.897766 7.647137 8.941645 -0.362287 38.270111 0.44913196E+03 0.10540521E+05 9.715433 6.929372 -0.186448 1.973094 0.998538 28.061298 78.037471 0.650988 0.400908 -1.085032 0.088646 -0.003789 0.082933 0.121452 -0.087380 0.051373 0.065340 0.163105 -0.014429 -0.159374 0.033191 0.126183 12.320971 17.943333 -5.002174 -2.250712 9.319331 3.823260 9.700250 -0.000395 109 O 11.155514 8.674214 2.449578 -0.563921 36.156671 0.52814062E+03 0.12635018E+05 8.701494 7.098663 0.517679 2.221527 0.995443 27.586285 72.247726 0.715558 0.357795 -1.140383 -0.015128 0.019767 0.004986 0.025386 -0.015650 0.008913 -0.046241 -0.013130 -0.105895 -0.060532 0.003957 0.056574 10.065863 7.755140 -3.799885 1.926125 13.008074 -1.583286 9.434376 0.030410 110 O 10.244497 9.287358 0.535035 -0.567651 33.675028 0.49397124E+03 0.11627595E+05 8.266259 6.843151 0.516312 2.218457 0.995467 27.561123 71.719999 0.731941 0.355502 -1.141629 -0.008325 0.012330 0.011307 0.018686 0.032292 0.011224 0.038096 0.058760 0.135830 -0.074436 0.007804 0.066632 9.419131 6.661949 -0.304916 2.415073 9.196060 2.890147 12.399385 0.034777 111 O 11.248033 11.800073 6.263420 -0.554288 38.850903 0.51725466E+03 0.12317682E+05 9.136304 7.022089 0.222511 2.132181 0.994539 27.339837 71.577066 0.719485 0.357486 -1.139948 -0.000547 0.012974 -0.028076 0.030934 -0.016903 -0.012021 -0.051130 0.035002 -0.026826 -0.066898 0.026086 0.040812 10.997902 6.769881 -2.513546 3.193108 12.167432 -5.003668 14.056391 0.040232 112 O 8.280323 2.290627 5.989043 -0.580009 41.306535 0.54652810E+03 0.13216478E+05 9.487840 7.235174 0.223229 2.113387 0.996973 28.090852 74.503060 0.705158 0.359184 -1.136761 0.026860 -0.018687 -0.038331 0.050398 0.005569 -0.052354 0.015973 -0.001712 -0.164478 -0.082978 0.030620 0.052358 11.327068 5.907451 -1.967577 -0.272742 19.006112 4.535945 9.067640 0.050542 113 O 5.834448 4.298119 5.172009 -0.563917 36.152469 0.52807051E+03 0.12632861E+05 8.700673 7.098085 0.517571 2.221501 0.995443 27.585419 72.242948 0.715607 0.357785 -1.140397 -0.016523 0.018695 -0.005107 0.025468 -0.016949 -0.043649 0.017656 0.000274 -0.105827 -0.060517 0.003975 0.056542 10.064816 11.371382 -4.511096 -1.181575 9.389637 2.195350 9.433428 0.030431 114 O 5.408723 5.310372 7.086551 -0.567652 33.668139 0.49385344E+03 0.11624029E+05 8.264804 6.842072 0.516342 2.218472 0.995467 27.559842 71.712197 0.732047 0.355474 -1.141661 -0.010572 0.010648 -0.011297 0.018782 0.041015 0.039514 0.003649 -0.029937 0.135797 -0.074425 0.007829 0.066595 9.417334 8.984201 -0.761923 3.301224 6.870688 1.811338 12.397113 0.034787 115 O 2.749536 4.810829 1.358167 -0.554320 38.853121 0.51728977E+03 0.12318731E+05 9.136613 7.022304 0.222639 2.132204 0.994540 27.340769 71.580200 0.719478 0.357484 -1.139949 -0.012655 0.003072 0.028054 0.030929 -0.009017 -0.052481 -0.001909 -0.045207 -0.026777 -0.066888 0.026072 0.040816 10.998291 11.014479 -3.348826 -4.293258 7.923636 4.099177 14.056756 0.040235 116 O 12.653029 5.886781 1.632544 -0.579956 41.305403 0.54650665E+03 0.13215871E+05 9.487762 7.235110 0.223131 2.113382 0.996972 28.089924 74.501101 0.705147 0.359192 -1.136751 0.013125 -0.029887 0.038250 0.050285 0.004817 0.005583 -0.054437 0.005855 -0.164467 -0.082969 0.030647 0.052322 11.326967 17.772359 -4.302197 4.397763 7.141116 -1.143279 9.067427 0.050508 117 O 7.725820 6.853972 12.793595 -0.563918 36.155357 0.52811814E+03 0.12634330E+05 8.701253 7.098488 0.517641 2.221519 0.995443 27.585941 72.246099 0.715572 0.357793 -1.140386 0.015134 -0.019775 -0.005019 0.025402 -0.015645 0.008907 -0.046244 -0.013120 -0.105881 -0.060532 0.003964 0.056568 10.065567 7.754950 -3.799771 1.926085 13.007653 -1.583288 9.434099 0.030416 118 O 8.636837 6.240828 14.708138 -0.567654 33.673736 0.49394958E+03 0.11626939E+05 8.265987 6.842954 0.516322 2.218461 0.995467 27.560895 71.718561 0.731960 0.355497 -1.141635 0.008346 -0.012354 -0.011307 0.018712 0.032291 0.011221 0.038090 0.058768 0.135813 -0.074433 0.007811 0.066623 9.418787 6.661746 -0.304902 2.414987 9.195692 2.889983 12.398923 0.034791 119 O 7.633301 3.728113 8.979753 -0.554347 38.851105 0.51726327E+03 0.12317887E+05 9.136131 7.021992 0.222594 2.132176 0.994540 27.340885 71.578841 0.719517 0.357471 -1.139965 0.000582 -0.012982 0.028139 0.030995 -0.016895 -0.012014 -0.051110 0.035009 -0.026791 -0.066874 0.026080 0.040793 10.997642 6.769716 -2.513470 3.192959 12.167204 -5.003491 14.056007 0.040248 120 O 10.601011 13.237559 9.254130 -0.579971 41.304416 0.54649425E+03 0.13215459E+05 9.487498 7.234940 0.223157 2.113376 0.996973 28.090082 74.500524 0.705170 0.359183 -1.136761 -0.026794 0.018631 0.038323 0.050336 0.005571 -0.052357 0.015975 -0.001746 -0.164529 -0.082996 0.030645 0.052352 11.326622 5.907271 -1.967470 -0.272744 19.005332 4.535745 9.067263 0.050513 121 O 13.046886 11.230067 10.071164 -0.563917 36.154868 0.52810942E+03 0.12634063E+05 8.701151 7.098412 0.517632 2.221518 0.995443 27.585833 72.245525 0.715578 0.357791 -1.140388 0.016494 -0.018681 0.005040 0.025425 -0.016966 -0.043645 0.017665 0.000294 -0.105853 -0.060517 0.003956 0.056561 10.065434 11.372123 -4.511445 -1.181641 9.390177 2.195497 9.434003 0.030418 122 O 13.472611 10.217814 8.156622 -0.567666 33.673863 0.49395166E+03 0.11626993E+05 8.265971 6.842937 0.516334 2.218458 0.995467 27.561141 71.719081 0.731967 0.355494 -1.141638 0.010526 -0.010585 0.011313 0.018731 0.041006 0.039537 0.003657 -0.029915 0.135816 -0.074423 0.007804 0.066619 9.418782 8.985730 -0.762163 3.301903 6.871650 1.811574 12.398966 0.034791 123 O 16.131798 10.717357 13.885006 -0.554303 38.852961 0.51728513E+03 0.12318606E+05 9.136637 7.022309 0.222614 2.132206 0.994539 27.340425 71.579498 0.719471 0.357488 -1.139945 0.012652 -0.003056 -0.028039 0.030913 -0.009021 -0.052487 -0.001913 -0.045207 -0.026788 -0.066896 0.026075 0.040821 10.998338 11.014472 -3.348825 -4.293277 7.923666 4.099231 14.056876 0.040226 124 O 6.228305 9.641405 13.610629 -0.579974 41.306211 0.54651881E+03 0.13216234E+05 9.487886 7.235187 0.223172 2.113390 0.996972 28.090231 74.502039 0.705144 0.359191 -1.136751 -0.013141 0.029916 -0.038267 0.050319 0.004818 0.005578 -0.054437 0.005845 -0.164447 -0.082964 0.030638 0.052326 11.327150 17.772649 -4.302277 4.397888 7.141203 -1.143307 9.067597 0.050524 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 19.998897 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= 144700 The rms potential error without charges in kcal/mol is= 4.27200 The rms potential error with partial charges in kcal/mol is= 1.01848 The RRMSE value at monopole order= 0.23841 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.01037 The RRMSE value at monopole order with cloud penetration is= 0.23651 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.38161 The RRMSE value at dipole order= 0.08933 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.37239 The RRMSE value at dipole order with cloud penetration= 0.08717 ****************************************************** 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.