102 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 10.657000 0.000000 0.000000 }, { 5.328493 12.385413 0.000000 }, { 5.328483 1.261084 13.280443 }] Mn 9.916017 0.623850 1.450357 1.017840 Mn 9.916009 6.199398 5.189864 1.016767 Mn 11.397959 13.022647 11.830086 1.017417 Mn 11.397967 7.447099 8.090579 1.016444 Mn 10.985869 3.411624 3.320111 1.135063 Mn 10.328107 10.234873 9.960332 1.135045 H 7.621871 3.317685 11.239239 0.119183 H 8.849558 4.834270 9.993533 0.120529 H 17.881361 7.858818 12.054658 0.121426 H 11.429629 5.078601 0.123508 0.112249 H 9.038193 2.575600 5.941670 0.112469 H 12.902417 11.315827 5.118283 0.121173 H 12.950373 4.766648 8.681426 0.118688 H 14.178059 3.250063 9.927131 0.119803 H 17.881364 12.610927 7.866006 0.122094 H 11.429624 1.744648 6.516713 0.112914 H 9.038198 4.247648 0.698551 0.110863 H 7.573924 7.892835 1.521939 0.121328 H 13.692105 10.328812 2.041204 0.119175 H 12.464418 8.812227 3.286910 0.120529 H 3.432615 5.787679 1.225785 0.121433 H 9.884347 8.567896 13.156935 0.112257 H 12.275783 11.070897 7.338773 0.112478 H 8.411559 2.330670 8.162160 0.121174 H 8.363603 8.879849 4.599017 0.118680 H 7.135917 10.396434 3.353312 0.119806 H 3.432612 1.035570 5.414437 0.122110 H 9.884352 11.901849 6.763730 0.112924 H 12.275778 9.398849 12.581892 0.110871 H 13.740052 5.753662 11.758504 0.121334 C 11.376346 2.426893 0.055778 0.619651 C 6.763980 4.674028 12.474586 -0.033483 C 7.565388 4.226735 11.427954 -0.100718 C 8.282604 5.139682 10.665125 -0.102239 C 8.160048 6.498421 10.896603 -0.017767 C 7.326669 6.946337 11.909370 -0.101916 C 17.298423 6.035338 12.710978 -0.095696 C 8.991294 7.471491 10.100441 0.611652 C 8.820794 0.913171 3.893295 0.596171 C 8.377461 0.775168 5.313372 -0.015296 C 8.620439 1.792946 6.221888 -0.103668 C 13.072928 11.997132 5.728519 -0.107323 C 11.376337 4.396356 6.584444 0.618870 C 12.092487 3.410305 7.446079 -0.035271 C 12.893892 3.857597 8.492710 -0.099907 C 13.611107 2.944650 9.255539 -0.101743 C 13.488553 1.585912 9.024061 -0.016563 C 12.655177 1.137996 8.011294 -0.104692 C 11.969932 2.048994 7.209687 -0.094056 C 19.648292 12.998254 9.820224 0.613238 C 8.820792 5.910077 2.746927 0.596176 C 8.377463 6.048080 1.326849 -0.016998 C 8.620444 5.030302 0.418334 -0.101112 C 7.744437 7.211530 0.911702 -0.106911 C 9.937630 11.219604 13.224665 0.619659 C 14.549996 8.972469 0.805857 -0.033477 C 13.748588 9.419762 1.852489 -0.100730 C 13.031372 8.506815 2.615318 -0.102234 C 13.153928 7.148076 2.383840 -0.017778 C 13.987307 6.700160 1.371073 -0.101912 C 4.015553 7.611159 0.569465 -0.095691 C 12.322682 6.175006 3.180002 0.611679 C 12.493182 12.733326 9.387148 0.596140 C 12.936515 12.871329 7.967071 -0.015268 C 12.693537 11.853551 7.058555 -0.103672 C 8.241048 1.649365 7.551924 -0.107323 C 9.937639 9.250141 6.695999 0.618878 C 9.221489 10.236192 5.834364 -0.035261 C 8.420084 9.788900 4.787733 -0.099916 C 7.702869 10.701847 4.024904 -0.101732 C 7.825423 12.060585 4.256382 -0.016571 C 8.658799 12.508501 5.269149 -0.104684 C 9.344044 11.597503 6.070756 -0.094047 C 1.665684 0.648243 3.460219 0.613270 C 12.493184 7.736420 10.533516 0.596158 C 12.936513 7.598417 11.953594 -0.016977 C 12.693532 8.616195 12.862109 -0.101111 C 13.569539 6.434967 12.368741 -0.106912 O 5.936997 2.484636 12.964767 -0.574357 O 10.856283 2.794798 1.148094 -0.577739 O 8.951862 8.689763 10.410008 -0.567538 O 9.694658 6.964413 9.191129 -0.575240 O 9.361103 1.990593 3.515200 -0.597631 O 13.980908 12.335166 3.108553 -0.548598 O 11.265503 5.599697 6.955898 -0.574119 O 10.856277 4.028451 5.492127 -0.576845 O 8.951862 11.779982 9.510656 -0.567577 O 4.366159 1.119920 10.729536 -0.576752 O 9.361102 4.832655 3.125021 -0.597843 O 8.652410 6.873496 3.531668 -0.548286 O 15.376979 11.161861 0.315676 -0.574403 O 10.457693 10.851699 12.132349 -0.577679 O 12.362114 4.956734 2.870435 -0.567526 O 11.619318 6.682084 4.089314 -0.575252 O 11.952873 11.655904 9.765243 -0.597615 O 7.333068 1.311331 10.171890 -0.548596 O 10.048473 8.046800 6.324545 -0.574151 O 10.457699 9.618046 7.788316 -0.576789 O 12.362114 1.866515 3.769787 -0.567558 O 6.290817 12.526577 2.550907 -0.576763 O 11.952874 8.813842 10.155422 -0.597823 O 12.661566 6.773001 9.748775 -0.548277 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 9.916017 0.623850 1.450357 1.017840 158.719810 0.36950317E+04 0.13883815E+06 23.071757 19.224995 0.181532 1.844658 0.999967 54.066559 158.341834 0.434580 0.375099 -1.167013 -0.004888 -0.041105 -0.031755 0.052172 -0.061367 0.050104 -0.037099 -0.000075 -0.026583 -0.060810 -0.039867 0.100677 27.328719 19.285394 2.970534 -2.946381 27.175088 3.933428 35.525674 4.753971 2 Mn 9.916009 6.199398 5.189864 1.016767 158.962175 0.37022437E+04 0.13918096E+06 23.097299 19.245771 0.179501 1.843832 0.999964 54.103624 158.506131 0.434265 0.375178 -1.166918 -0.004859 0.041075 0.031721 0.052125 0.061915 -0.049911 -0.036767 0.000133 -0.026023 -0.061283 -0.039473 0.100756 27.359666 19.303501 -2.974501 2.951869 27.209570 3.941254 35.565926 4.751897 3 Mn 11.397959 13.022647 11.830086 1.017417 158.766594 0.36963817E+04 0.13890290E+06 23.077086 19.229242 0.181016 1.844461 0.999967 54.072760 158.372996 0.434503 0.375127 -1.166980 0.004804 0.041117 0.031680 0.052128 -0.061278 0.049966 -0.037071 -0.000261 -0.026499 -0.060709 -0.039789 0.100498 27.335225 19.289542 2.971458 -2.947121 27.181813 3.934755 35.534320 4.753573 4 Mn 11.397967 7.447099 8.090579 1.016444 159.004554 0.37034646E+04 0.13923959E+06 23.102158 19.249634 0.179008 1.843647 0.999964 54.109142 158.534251 0.434194 0.375204 -1.166887 0.004738 -0.041099 -0.031617 0.052070 0.061795 -0.049732 -0.036725 -0.000120 -0.025932 -0.061151 -0.039368 0.100519 27.365610 19.307288 -2.975361 2.952580 27.215720 3.942430 35.573822 4.751120 5 Mn 10.985869 3.411624 3.320111 1.135063 156.731466 0.29318709E+04 0.10465297E+06 24.069180 18.262183 -0.021359 1.805879 0.999865 51.703631 150.766378 0.402261 0.426571 -1.122742 -0.024729 0.000345 0.000089 0.024732 -0.000148 -0.000032 -0.010552 0.173706 0.097001 -0.103838 0.033151 0.070686 30.418854 20.338722 -0.001453 -0.000372 41.901721 -0.284924 29.016119 4.691410 6 Mn 10.328107 10.234873 9.960332 1.135045 156.733508 0.29318922E+04 0.10465398E+06 24.069427 18.262258 -0.021367 1.805875 0.999865 51.703845 150.767454 0.402259 0.426572 -1.122741 0.024727 -0.000347 -0.000091 0.024730 -0.000149 -0.000032 -0.010512 0.173653 0.096952 -0.103797 0.033129 0.070668 30.419362 20.338990 -0.001456 -0.000364 41.903226 -0.284738 29.015869 4.691467 7 H 7.621871 3.317685 11.239239 0.119183 1.138660 0.78905822E+01 0.77265665E+02 1.792659 1.632298 -1.287004 2.267226 0.994918 3.619243 10.148484 0.493978 1.266255 -0.710179 0.003460 -0.035952 -0.012164 0.038112 -0.002603 -0.008088 0.000528 -0.007359 -0.010334 -0.010940 0.003199 0.007741 1.877509 1.445878 0.091460 -0.084756 2.620556 0.320479 1.566093 -0.000136 8 H 8.849558 4.834270 9.993533 0.120529 1.030831 0.73049455E+01 0.69844327E+02 1.662575 1.563035 -0.885073 2.462000 0.999232 3.335003 9.103254 0.510788 1.254156 -0.715156 0.023882 -0.015734 -0.026189 0.038779 -0.005541 -0.010863 0.007880 -0.009618 -0.004585 -0.013803 -0.002732 0.016535 1.703717 1.708341 -0.088894 -0.484043 1.557395 0.203774 1.845414 -0.000074 9 H 17.881361 7.858818 12.054658 0.121426 1.139556 0.86361020E+01 0.85648234E+02 1.745989 1.677841 -1.036446 2.390801 0.997879 3.378786 9.232693 0.505232 1.222405 -0.723558 -0.008200 0.039606 0.006436 0.040955 -0.009945 -0.010217 0.004152 -0.018572 -0.019303 -0.017116 -0.002309 0.019425 1.757430 1.500975 0.044482 -0.057609 2.257713 0.119533 1.513603 -0.000092 10 H 11.429629 5.078601 0.123508 0.112249 1.048837 0.76557274E+01 0.75247878E+02 1.775203 1.670443 -1.258333 2.283841 0.994152 3.759168 10.958012 0.455922 1.366810 -0.688906 -0.019559 0.016117 0.030356 0.039545 -0.002889 -0.013046 0.005470 -0.019379 -0.003199 -0.018800 0.003227 0.015573 1.829160 1.926409 -0.098841 -0.475048 1.572890 0.189380 1.988181 -0.000281 11 H 9.038193 2.575600 5.941670 0.112469 1.109904 0.78769306E+01 0.77596731E+02 1.806767 1.665080 -1.236531 2.287096 0.995309 3.733893 10.724716 0.471059 1.319910 -0.698337 0.015037 0.032371 -0.010537 0.037216 0.003593 -0.000329 0.002564 -0.019295 0.010950 -0.012159 0.002648 0.009511 1.890027 1.815971 0.540611 -0.213804 2.174103 -0.286067 1.680008 -0.000171 12 H 12.902417 11.315827 5.118283 0.121173 1.002505 0.71821356E+01 0.68491820E+02 1.642707 1.558829 -0.840734 2.484462 0.999491 3.333347 9.135693 0.506228 1.268746 -0.711923 -0.008398 -0.029384 -0.024752 0.039327 0.009933 0.000095 0.006476 -0.021843 0.005535 -0.015989 -0.000413 0.016403 1.667581 1.405072 0.167137 0.002292 1.789513 0.407936 1.808158 -0.000067 13 H 12.950373 4.766648 8.681426 0.118688 1.137783 0.78817723E+01 0.77124684E+02 1.788281 1.628765 -1.272884 2.272691 0.995015 3.616392 10.122671 0.495921 1.262189 -0.711056 0.003293 0.036227 0.012120 0.038342 0.002715 0.008108 0.000482 -0.007318 -0.010558 -0.010991 0.003168 0.007823 1.872659 1.442895 -0.091004 0.084444 2.612463 0.319140 1.562619 -0.000130 14 H 14.178059 3.250063 9.927131 0.119803 1.030453 0.72992291E+01 0.69752218E+02 1.659817 1.560582 -0.878246 2.464401 0.999240 3.332406 9.083598 0.512268 1.251203 -0.715821 0.023982 0.015973 0.026704 0.039286 0.005458 0.010891 0.007781 -0.009485 -0.005145 -0.013835 -0.002574 0.016409 1.700834 1.705466 0.088685 0.482768 1.554858 0.203257 1.842177 -0.000079 15 H 17.881364 12.610927 7.866006 0.122094 1.138208 0.86282668E+01 0.85588673E+02 1.748325 1.680131 -1.050175 2.386460 0.997778 3.376887 9.241723 0.503291 1.226858 -0.722583 -0.008215 -0.039292 -0.006473 0.040660 0.009954 0.010152 0.004123 -0.018557 -0.019314 -0.017058 -0.002339 0.019397 1.759773 1.503091 -0.044750 0.057796 2.260508 0.119579 1.515720 -0.000092 16 H 11.429624 1.744648 6.516713 0.112914 1.047112 0.76430942E+01 0.75134923E+02 1.777608 1.672458 -1.259999 2.283589 0.994056 3.761090 10.984586 0.454005 1.372375 -0.687820 -0.019361 -0.016137 -0.030276 0.039394 0.002892 0.012978 0.005415 -0.019248 -0.003396 -0.018694 0.003215 0.015479 1.831761 1.929309 0.099143 0.476423 1.574704 0.189865 1.991270 -0.000282 17 H 9.038198 4.247648 0.698551 0.110863 1.111382 0.78858017E+01 0.77660877E+02 1.803903 1.662621 -1.215396 2.295059 0.995562 3.732354 10.698381 0.473127 1.314535 -0.699456 0.015290 -0.032854 0.010874 0.037834 -0.003666 0.000189 0.002651 -0.019419 0.011270 -0.012285 0.002653 0.009632 1.886900 1.812979 -0.539264 0.213277 2.170339 -0.285435 1.677383 -0.000176 18 H 7.573924 7.892835 1.521939 0.121328 1.001192 0.71714521E+01 0.68371219E+02 1.642134 1.558368 -0.843590 2.483531 0.999463 3.331196 9.131483 0.505913 1.269884 -0.711693 -0.008122 0.029263 0.024858 0.039245 -0.009950 -0.000005 0.006432 -0.021712 0.005498 -0.015969 -0.000352 0.016321 1.666971 1.404716 -0.167040 -0.002262 1.788792 0.407534 1.807404 -0.000066 19 H 13.692105 10.328812 2.041204 0.119175 1.138696 0.78908739E+01 0.77268789E+02 1.792649 1.632291 -1.287036 2.267200 0.994917 3.619274 10.148397 0.493999 1.266197 -0.710191 -0.003462 0.035950 0.012165 0.038110 -0.002606 -0.008087 0.000532 -0.007360 -0.010327 -0.010938 0.003193 0.007745 1.877496 1.445872 0.091457 -0.084756 2.620530 0.320476 1.566086 -0.000135 20 H 12.464418 8.812227 3.286910 0.120529 1.030810 0.73047555E+01 0.69842089E+02 1.662560 1.563020 -0.884993 2.462040 0.999232 3.334958 9.103118 0.510787 1.254164 -0.715154 -0.023881 0.015734 0.026191 0.038779 -0.005539 -0.010864 0.007878 -0.009621 -0.004579 -0.013804 -0.002729 0.016533 1.703701 1.708326 -0.088893 -0.484039 1.557379 0.203772 1.845399 -0.000073 21 H 3.432615 5.787679 1.225785 0.121433 1.139531 0.86358341E+01 0.85644605E+02 1.745935 1.677791 -1.036436 2.390807 0.997880 3.378730 9.232379 0.505251 1.222370 -0.723566 0.008200 -0.039607 -0.006439 0.040956 -0.009946 -0.010218 0.004151 -0.018573 -0.019304 -0.017118 -0.002308 0.019426 1.757374 1.500932 0.044479 -0.057605 2.257632 0.119528 1.513559 -0.000091 22 H 9.884347 8.567896 13.156935 0.112257 1.048814 0.76555349E+01 0.75245677E+02 1.775193 1.670436 -1.258387 2.283824 0.994152 3.759141 10.957989 0.455916 1.366832 -0.688902 0.019558 -0.016118 -0.030360 0.039548 -0.002890 -0.013046 0.005473 -0.019377 -0.003200 -0.018800 0.003225 0.015576 1.829150 1.926398 -0.098840 -0.475043 1.572883 0.189380 1.988170 -0.000284 23 H 12.275783 11.070897 7.338773 0.112478 1.109871 0.78766932E+01 0.77594447E+02 1.806796 1.665105 -1.236550 2.287097 0.995309 3.733910 10.725057 0.471030 1.319990 -0.698321 -0.015034 -0.032373 0.010540 0.037217 0.003592 -0.000328 0.002562 -0.019293 0.010946 -0.012157 0.002647 0.009510 1.890058 1.816000 0.540623 -0.213808 2.174139 -0.286072 1.680036 -0.000172 24 H 8.411559 2.330670 8.162160 0.121174 1.002515 0.71822174E+01 0.68492700E+02 1.642706 1.558829 -0.840817 2.484425 0.999491 3.333360 9.135694 0.506233 1.268731 -0.711926 0.008400 0.029383 0.024754 0.039328 0.009932 0.000098 0.006477 -0.021843 0.005525 -0.015986 -0.000418 0.016404 1.667580 1.405071 0.167137 0.002292 1.789513 0.407935 1.808155 -0.000065 25 H 8.363603 8.879849 4.599017 0.118680 1.137835 0.78822045E+01 0.77129545E+02 1.788289 1.628773 -1.272917 2.272661 0.995015 3.616457 10.122712 0.495939 1.262132 -0.711068 -0.003295 -0.036223 -0.012122 0.038340 0.002718 0.008107 0.000486 -0.007320 -0.010551 -0.010990 0.003163 0.007827 1.872665 1.442902 -0.091003 0.084446 2.612466 0.319141 1.562627 -0.000129 26 H 7.135917 10.396434 3.353312 0.119806 1.030436 0.72990770E+01 0.69750425E+02 1.659803 1.560569 -0.878175 2.464435 0.999240 3.332369 9.083485 0.512269 1.251208 -0.715820 -0.023981 -0.015973 -0.026706 0.039286 0.005456 0.010892 0.007779 -0.009488 -0.005140 -0.013836 -0.002571 0.016407 1.700821 1.705454 0.088684 0.482766 1.554844 0.203255 1.842165 -0.000076 27 H 3.432612 1.035570 5.414437 0.122110 1.138177 0.86279354E+01 0.85584160E+02 1.748254 1.680066 -1.050163 2.386465 0.997778 3.376820 9.241331 0.503318 1.226810 -0.722594 0.008215 0.039291 0.006476 0.040660 0.009956 0.010153 0.004122 -0.018558 -0.019316 -0.017060 -0.002338 0.019398 1.759699 1.503035 -0.044746 0.057791 2.260401 0.119572 1.515663 -0.000091 28 H 9.884352 11.901849 6.763730 0.112924 1.047093 0.76429342E+01 0.75133129E+02 1.777603 1.672454 -1.260045 2.283574 0.994056 3.761072 10.984599 0.453999 1.372396 -0.687816 0.019360 0.016137 0.030280 0.039397 0.002893 0.012978 0.005417 -0.019246 -0.003397 -0.018694 0.003213 0.015481 1.831756 1.929304 0.099143 0.476420 1.574700 0.189865 1.991263 -0.000283 29 H 12.275778 9.398849 12.581892 0.110871 1.111348 0.78855392E+01 0.77658089E+02 1.803910 1.662629 -1.215412 2.295059 0.995562 3.732347 10.698546 0.473108 1.314590 -0.699444 -0.015287 0.032856 -0.010877 0.037835 -0.003665 0.000188 0.002649 -0.019419 0.011263 -0.012283 0.002652 0.009631 1.886908 1.812986 -0.539266 0.213277 2.170348 -0.285435 1.677390 -0.000179 30 H 13.740052 5.753662 11.758504 0.121334 1.001191 0.71714441E+01 0.68371080E+02 1.642127 1.558362 -0.843660 2.483501 0.999462 3.331192 9.131449 0.505917 1.269876 -0.711695 0.008123 -0.029261 -0.024861 0.039246 -0.009949 -0.000007 0.006433 -0.021712 0.005487 -0.015966 -0.000357 0.016323 1.666963 1.404711 -0.167039 -0.002262 1.788783 0.407529 1.807395 -0.000068 31 C 11.376346 2.426893 0.055778 0.619651 24.916764 0.23886899E+03 0.48876886E+04 7.843311 5.472297 0.117177 2.104518 0.999594 21.780109 60.521750 0.636724 0.470122 -1.021273 -0.026215 -0.053399 0.043182 0.073508 -0.053087 0.076543 0.009434 0.104784 -0.064174 -0.094349 -0.024783 0.119132 9.653651 6.361277 2.455235 -3.041983 12.217710 -0.665684 10.381967 0.022333 32 C 6.763980 4.674028 12.474586 -0.033483 36.439561 0.42805580E+03 0.99315996E+04 9.436030 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0.420198 -1.060988 0.013124 -0.000115 0.018783 0.022914 0.010529 0.005127 0.017703 0.017270 0.012762 -0.023761 0.001144 0.022617 10.268838 8.676635 -2.978792 4.036514 13.368171 -1.322134 8.761708 0.001402 71 C 7.825423 12.060585 4.256382 -0.016571 36.530280 0.42296648E+03 0.97800718E+04 9.476035 6.776344 0.103943 2.041237 0.999340 26.761901 73.909216 0.650660 0.407114 -1.080711 0.024969 -0.029032 0.024551 0.045487 0.006418 -0.009997 0.004639 0.008298 0.021281 -0.015115 0.000756 0.014359 11.686219 10.640368 -3.836693 5.852956 13.619683 -2.256862 10.798607 0.006464 72 C 8.658799 12.508501 5.269149 -0.104684 32.049100 0.42069962E+03 0.98380998E+04 8.839665 6.905430 -0.012955 1.973277 0.999512 29.149342 84.369076 0.616207 0.425051 -1.055704 0.000640 -0.023277 0.003435 0.023538 0.017747 -0.018405 0.005008 -0.010419 -0.036761 -0.030498 0.004252 0.026246 10.066772 9.398448 -2.454492 4.804705 10.748137 -1.345572 10.053730 0.001506 73 C 9.344044 11.597503 6.070756 -0.094047 33.849838 0.44626284E+03 0.10609044E+05 9.245788 7.165799 -0.139880 1.934118 0.999135 29.501261 86.574755 0.597105 0.431489 -1.049948 -0.025176 -0.001606 -0.016321 0.030046 0.013136 -0.004023 0.013179 0.015551 0.021663 -0.024599 0.009443 0.015156 10.617786 9.175327 -2.601249 4.174820 13.189635 -1.351586 9.488396 0.002513 74 C 1.665684 0.648243 3.460219 0.613270 23.794974 0.24728012E+03 0.50979046E+04 7.625528 5.576784 0.023118 2.068977 0.999519 21.974293 61.061440 0.629932 0.471639 -1.021623 -0.034027 0.043067 -0.042289 0.069289 0.037315 -0.080409 -0.004675 0.074768 0.057117 -0.076933 -0.033020 0.109953 9.182168 8.047037 -2.412943 3.971885 10.829765 -0.859898 8.669702 0.016443 75 C 12.493184 7.736420 10.533516 0.596158 24.837025 0.25104616E+03 0.51955194E+04 7.824639 5.598882 -0.039717 2.042402 0.999526 22.244903 61.947380 0.632048 0.468253 -1.023390 -0.012292 0.012077 -0.058745 0.061220 0.049478 -0.050021 -0.013015 0.076910 -0.223417 -0.089657 -0.023941 0.113598 9.480866 6.579540 -2.218633 3.298027 8.938346 -0.052675 12.924711 0.019188 76 C 12.936513 7.598417 11.953594 -0.016977 35.893384 0.42065379E+03 0.97169993E+04 9.367609 6.764557 0.134995 2.053863 0.999342 26.657718 73.677406 0.650000 0.407930 -1.079756 0.015554 -0.003486 0.042558 0.045445 0.002365 -0.005125 -0.001692 -0.000300 -0.018219 -0.008429 0.001194 0.007234 11.423889 8.304815 -3.328292 4.507298 9.646251 -0.796229 16.320602 -0.000484 77 C 12.693532 8.616195 12.862109 -0.101111 33.223321 0.43214935E+03 0.10189237E+05 9.122331 7.046203 -0.070907 1.955514 0.999437 29.375546 85.794348 0.602963 0.430832 -1.050563 0.010031 -0.018424 0.009774 0.023143 -0.001472 -0.005116 -0.010586 -0.006527 -0.060975 -0.024279 0.007808 0.016471 10.411920 7.840476 -2.999704 3.128175 9.337837 -0.090457 14.057448 0.002114 78 C 13.569539 6.434967 12.368741 -0.106912 33.234081 0.42353895E+03 0.99001161E+04 9.008032 6.890373 0.081034 2.000363 0.999667 29.039686 83.452065 0.623355 0.420362 -1.060886 0.000076 0.015597 0.018062 0.023865 0.000681 -0.009472 0.017711 -0.012600 -0.027294 -0.022942 0.000942 0.022000 10.373544 8.259583 -3.392195 3.934316 9.352869 -1.170251 13.508180 0.002485 79 O 5.936997 2.484636 12.964767 -0.574357 46.015704 0.58312357E+03 0.14313783E+05 10.220139 7.462017 0.054845 2.070070 0.995201 27.937232 74.345201 0.696834 0.358083 -1.139066 0.018678 0.042393 -0.005608 0.046664 -0.000745 0.048309 0.011225 -0.003848 -0.083565 -0.061417 0.015982 0.045435 12.668450 6.650835 2.791096 -0.225384 20.371179 4.425194 10.983337 0.065664 80 O 10.856283 2.794798 1.148094 -0.577739 46.022574 0.65390987E+03 0.16493544E+05 10.213604 7.931983 -0.019379 2.038579 0.994232 28.408095 76.266152 0.673028 0.360809 -1.138577 0.022144 0.019965 -0.034561 0.045645 -0.046069 0.008443 0.013010 0.100818 0.022652 -0.074864 0.010170 0.064694 12.143176 7.833584 -0.514660 -3.818595 10.435442 1.667952 18.160503 0.064850 81 O 8.951862 8.689763 10.410008 -0.567538 33.699481 0.49418355E+03 0.11627305E+05 8.218387 6.822958 0.435276 2.196087 0.996899 27.297373 70.887234 0.736931 0.353255 -1.144083 -0.023904 -0.029570 -0.007705 0.038796 -0.022653 0.063835 0.015333 -0.054624 -0.039030 -0.086911 0.037887 0.049023 9.325584 6.423052 2.466999 -0.744148 15.051154 0.203317 6.502546 0.047989 82 O 9.694658 6.964413 9.191129 -0.575240 37.605979 0.55584147E+03 0.13489014E+05 8.907994 7.304491 0.143403 2.093809 0.996593 27.915312 73.995735 0.701159 0.359965 -1.136951 -0.027684 0.012481 0.026429 0.040258 -0.047912 0.012538 0.012126 0.073519 0.093240 -0.078398 0.031086 0.047312 10.190856 10.437603 -0.300623 -5.917428 7.201133 1.033340 12.933831 0.055554 83 O 9.361103 1.990593 3.515200 -0.597631 43.600583 0.60311944E+03 0.14957439E+05 9.910298 7.646829 0.004365 2.038738 0.995394 28.742441 77.345401 0.679300 0.363572 -1.132655 -0.048936 -0.008016 0.030553 0.058245 -0.018627 0.015730 -0.041108 -0.002397 -0.173440 -0.074659 0.012591 0.062068 11.853953 9.745520 5.087768 -3.114929 15.500475 -3.480021 10.315864 0.059799 84 O 13.980908 12.335166 3.108553 -0.548598 32.366664 0.46197685E+03 0.10674608E+05 7.973917 6.555780 0.529502 2.228948 0.997522 26.856747 68.833620 0.759827 0.348867 -1.149097 -0.003179 -0.004592 0.035266 0.035706 -0.026946 0.016621 0.056527 -0.003419 -0.063475 -0.073981 0.016221 0.057761 8.923810 6.050326 1.076628 -0.896397 10.140645 3.980514 10.580461 0.033971 85 O 11.265503 5.599697 6.955898 -0.574119 45.961345 0.58230735E+03 0.14288443E+05 10.211683 7.456181 0.056133 2.070850 0.995068 27.919987 74.280431 0.697207 0.358024 -1.139136 0.019344 -0.041980 0.005283 0.046523 0.000354 -0.048448 0.011326 -0.003220 -0.082892 -0.061303 0.015412 0.045891 12.657559 6.645712 -2.788232 0.224880 20.355698 4.420614 10.971269 0.065629 86 O 10.856277 4.028451 5.492127 -0.576845 46.005877 0.65359107E+03 0.16483999E+05 10.212335 7.931049 -0.024597 2.037008 0.994281 28.400045 76.248718 0.672920 0.360900 -1.138470 0.022296 -0.019274 0.035630 0.046239 0.045907 -0.008100 0.013104 0.101260 0.023943 -0.075095 0.010596 0.064500 12.141494 7.833383 0.514719 3.818299 10.433399 1.666435 18.157700 0.064766 87 O 8.951862 11.779982 9.510656 -0.567577 33.707013 0.49433030E+03 0.11631684E+05 8.219958 6.824347 0.435878 2.196266 0.996836 27.297977 70.892879 0.736791 0.353294 -1.144045 -0.023574 0.029290 0.007606 0.038360 0.022673 -0.063341 0.015429 -0.054385 -0.039749 -0.086459 0.037850 0.048609 9.327312 6.424621 -2.467303 0.744961 15.052772 0.203437 6.504543 0.047948 88 O 4.366159 1.119920 10.729536 -0.576752 37.686312 0.55728551E+03 0.13533456E+05 8.922275 7.315135 0.142514 2.092945 0.996609 27.945939 74.113809 0.700450 0.360079 -1.136808 -0.027420 -0.011732 -0.025779 0.039422 0.047751 -0.012721 0.011863 0.073284 0.093669 -0.078225 0.030921 0.047304 10.208479 10.455866 0.300818 5.929917 7.212251 1.035180 12.957319 0.055586 89 O 9.361102 4.832655 3.125021 -0.597843 43.632228 0.60363508E+03 0.14973895E+05 9.916279 7.650895 0.005028 2.038774 0.995331 28.751646 77.387569 0.678992 0.363648 -1.132560 -0.049261 0.008122 -0.030728 0.058625 0.018625 -0.015553 -0.041162 -0.002034 -0.172970 -0.074565 0.012636 0.061929 11.861688 9.751967 -5.091571 3.117663 15.510070 -3.482898 10.323026 0.059827 90 O 8.652410 6.873496 3.531668 -0.548286 32.346976 0.46165202E+03 0.10665062E+05 7.969877 6.552986 0.532353 2.229883 0.997513 26.849341 68.804575 0.760086 0.348815 -1.149158 -0.002956 0.004486 -0.035006 0.035416 0.026785 -0.016671 0.056530 -0.004117 -0.063548 -0.073872 0.015986 0.057887 8.918755 6.047385 -1.075946 0.895537 10.134436 3.977383 10.574443 0.033938 91 O 15.376979 11.161861 0.315676 -0.574403 46.017090 0.58314858E+03 0.14314545E+05 10.220294 7.462142 0.054887 2.070066 0.995202 27.938008 74.347567 0.696833 0.358079 -1.139069 -0.018636 -0.042415 0.005540 0.046658 -0.000747 0.048313 0.011221 -0.003852 -0.083582 -0.061424 0.015988 0.045436 12.668628 6.650935 2.791156 -0.225398 20.371442 4.425220 10.983507 0.065673 92 O 10.457693 10.851699 12.132349 -0.577679 46.019690 0.65386180E+03 0.16492052E+05 10.213274 7.931758 -0.019486 2.038574 0.994231 28.406894 76.262647 0.673028 0.360815 -1.138571 -0.022115 -0.019920 0.034534 0.045590 -0.046069 0.008442 0.013008 0.100828 0.022664 -0.074869 0.010173 0.064696 12.142753 7.833364 -0.514636 -3.818443 10.435106 1.667895 18.159790 0.064830 93 O 12.362114 4.956734 2.870435 -0.567526 33.697581 0.49415134E+03 0.11626341E+05 8.218036 6.822703 0.435269 2.196096 0.996899 27.296750 70.884662 0.736951 0.353252 -1.144087 0.023917 0.029558 0.007687 0.038792 -0.022658 0.063847 0.015337 -0.054617 -0.039017 -0.086922 0.037888 0.049035 9.325135 6.422753 2.466796 -0.744088 15.050356 0.203370 6.502295 0.047999 94 O 11.619318 6.682084 4.089314 -0.575252 37.607518 0.55586841E+03 0.13489849E+05 8.908334 7.304744 0.143317 2.093779 0.996593 27.915709 73.997595 0.701135 0.359972 -1.136944 0.027740 -0.012455 -0.026428 0.040287 -0.047903 0.012553 0.012128 0.073504 0.093229 -0.078387 0.031076 0.047312 10.191279 10.438035 -0.300599 -5.917742 7.201376 1.033360 12.934425 0.055590 95 O 11.952873 11.655904 9.765243 -0.597615 43.600519 0.60311637E+03 0.14957372E+05 9.910389 7.646883 0.004346 2.038747 0.995393 28.742020 77.344771 0.679286 0.363579 -1.132647 0.048930 0.008041 -0.030506 0.058219 -0.018623 0.015718 -0.041105 -0.002395 -0.173423 -0.074652 0.012596 0.062056 11.854087 9.745600 5.087837 -3.114929 15.500722 -3.479993 10.315939 0.059788 96 O 7.333068 1.311331 10.171890 -0.548596 32.368043 0.46199980E+03 0.10675299E+05 7.974242 6.556020 0.529481 2.228947 0.997521 26.856812 68.834896 0.759797 0.348875 -1.149087 0.003146 0.004556 -0.035221 0.035653 -0.026950 0.016612 0.056543 -0.003426 -0.063455 -0.073989 0.016209 0.057780 8.924199 6.050565 1.076692 -0.896444 10.141111 3.980710 10.580920 0.033964 97 O 10.048473 8.046800 6.324545 -0.574151 45.962321 0.58232601E+03 0.14289004E+05 10.211761 7.456251 0.056204 2.070858 0.995069 27.920629 74.282223 0.697211 0.358019 -1.139141 -0.019304 0.042004 -0.005211 0.046520 0.000361 -0.048455 0.011324 -0.003236 -0.082916 -0.061316 0.015427 0.045889 12.657640 6.645767 -2.788269 0.224892 20.355809 4.420603 10.971346 0.065633 98 O 10.457699 9.618046 7.788316 -0.576789 46.003765 0.65355536E+03 0.16482917E+05 10.212165 7.930936 -0.024746 2.036987 0.994279 28.399053 76.246295 0.672910 0.360909 -1.138460 -0.022264 0.019224 -0.035600 0.046181 0.045912 -0.008099 0.013102 0.101269 0.023958 -0.075103 0.010599 0.064504 12.141277 7.833285 0.514698 3.818225 10.433232 1.666381 18.157313 0.064751 99 O 12.362114 1.866515 3.769787 -0.567558 33.705208 0.49429981E+03 0.11630770E+05 8.219613 6.824096 0.435888 2.196278 0.996835 27.297421 70.890487 0.736813 0.353290 -1.144050 0.023584 -0.029283 -0.007592 0.038358 0.022676 -0.063351 0.015432 -0.054380 -0.039738 -0.086469 0.037850 0.048618 9.326873 6.424330 -2.467109 0.744903 15.051993 0.203477 6.504295 0.047954 100 O 6.290817 12.526577 2.550907 -0.576763 37.687874 0.55731288E+03 0.13534299E+05 8.922600 7.315374 0.142467 2.092924 0.996609 27.946395 74.115716 0.700429 0.360085 -1.136803 0.027468 0.011707 0.025777 0.039446 0.047742 -0.012737 0.011866 0.073270 0.093662 -0.078216 0.030911 0.047305 10.208888 10.456291 0.300786 5.930228 7.212479 1.035186 12.957894 0.055627 101 O 11.952874 8.813842 10.155422 -0.597823 43.632657 0.60363961E+03 0.14974069E+05 9.916457 7.651006 0.005013 2.038781 0.995330 28.751366 77.387542 0.678974 0.363656 -1.132552 0.049253 -0.008148 0.030677 0.058595 0.018621 -0.015541 -0.041163 -0.002031 -0.172964 -0.074562 0.012642 0.061920 11.861937 9.752142 -5.091703 3.117705 15.510471 -3.482920 10.323197 0.059814 102 O 12.661566 6.773001 9.748775 -0.548277 32.348895 0.46168422E+03 0.10666027E+05 7.970315 6.553312 0.532295 2.229869 0.997512 26.849560 68.806603 0.760047 0.348825 -1.149145 0.002920 -0.004451 0.034956 0.035360 0.026790 -0.016663 0.056550 -0.004123 -0.063541 -0.073886 0.015976 0.057910 8.919275 6.047713 -1.076031 0.895612 10.135043 3.977634 10.575069 0.033921 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 30.002208 The total net atomic charge of the unit cell is -0.000004 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= 93372 The rms potential error without charges in kcal/mol is= 3.32644 The rms potential error with partial charges in kcal/mol is= 0.58996 The RRMSE value at monopole order= 0.17735 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.58495 The RRMSE value at monopole order with cloud penetration is= 0.17585 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.52542 The RRMSE value at dipole order= 0.15795 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.51863 The RRMSE value at dipole order with cloud penetration= 0.15591 ****************************************************** 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.