102 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 10.728000 0.000000 0.000000 }, { 5.363980 12.388722 0.000000 }, { 5.363986 1.286242 13.301301 }] Mn 9.998923 0.623954 1.459818 1.018820 Mn 9.998910 6.213528 5.190833 1.019007 Mn 11.457043 13.051010 11.841483 1.018730 Mn 11.457056 7.461436 8.110468 1.017565 Mn 11.078904 3.418741 3.325325 1.134017 Mn 10.377062 10.256223 9.975976 1.134384 H 7.673723 3.335394 11.264872 0.118815 H 8.903150 4.847063 10.011889 0.120378 H 18.015507 7.876529 12.078911 0.122167 H 11.522937 5.072498 0.121042 0.112160 H 9.133810 2.572960 5.968294 0.112120 H 12.975493 11.348577 5.117010 0.119851 H 13.037723 4.788330 8.687080 0.117754 H 14.267153 3.276661 9.940062 0.120383 H 18.015503 12.635917 7.873040 0.121333 H 11.522936 1.764984 6.529609 0.112816 H 9.133812 4.264522 0.682357 0.112272 H 7.611502 7.877627 1.533640 0.119717 H 13.782243 10.339570 2.036429 0.118821 H 12.552816 8.827901 3.289412 0.120389 H 3.440459 5.798435 1.222390 0.122196 H 9.933029 8.602466 13.180259 0.112182 H 12.322156 11.102004 7.333007 0.112141 H 8.480473 2.326387 8.184291 0.119858 H 8.418243 8.886634 4.614221 0.117717 H 7.188813 10.398303 3.361239 0.120370 H 3.440463 1.039047 5.428261 0.121340 H 9.933030 11.909980 6.771692 0.112813 H 12.322154 9.410442 12.618944 0.112278 H 13.844464 5.797337 11.767661 0.119721 C 11.457500 2.424714 0.053737 0.620641 C 6.815480 4.692584 12.490986 -0.034062 C 7.617936 4.245645 11.449893 -0.102239 C 8.337784 5.153718 10.682275 -0.101274 C 8.214409 6.514055 10.913451 -0.018682 C 7.385133 6.963779 11.929538 -0.101020 C 17.425469 6.053265 12.728281 -0.095851 C 9.047974 7.486203 10.111516 0.613600 C 8.907453 0.926993 3.912046 0.595668 C 8.448294 0.788794 5.327038 -0.015912 C 8.699327 1.797111 6.241769 -0.103532 C 13.152503 12.023054 5.732329 -0.105909 C 11.457491 4.412768 6.596913 0.621303 C 12.179486 3.431140 7.460966 -0.035381 C 12.981939 3.878079 8.502059 -0.100171 C 13.701788 2.970006 9.269677 -0.101035 C 13.578419 1.609669 9.038500 -0.019700 C 12.749146 1.159945 8.022414 -0.100933 C 12.061481 2.070459 7.223671 -0.095630 C 19.775965 13.026243 9.840435 0.615503 C 8.907446 5.910489 2.738605 0.598289 C 8.448289 6.048688 1.323612 -0.016430 C 8.699327 5.040371 0.408882 -0.104157 C 7.788516 7.203150 0.918322 -0.105420 C 9.998466 11.250250 13.247564 0.620660 C 14.640486 8.982380 0.810315 -0.034045 C 13.838030 9.429319 1.851408 -0.102230 C 13.118182 8.521246 2.619026 -0.101253 C 13.241557 7.160909 2.387850 -0.018695 C 14.070833 6.711185 1.371763 -0.101000 C 4.030497 7.621699 0.573020 -0.095831 C 12.407992 6.188761 3.189785 0.613645 C 12.548513 12.747971 9.389255 0.595677 C 13.007672 12.886170 7.974263 -0.015911 C 12.756639 11.877853 7.059532 -0.103515 C 8.303463 1.651910 7.568972 -0.105918 C 9.998475 9.262196 6.704388 0.621374 C 9.276480 10.243824 5.840335 -0.035416 C 8.474027 9.796885 4.799242 -0.100213 C 7.754178 10.704958 4.031624 -0.101030 C 7.877547 12.065295 4.262801 -0.019694 C 8.706820 12.515019 5.278887 -0.100936 C 9.394485 11.604505 6.077630 -0.095632 C 1.680001 0.648721 3.460866 0.615490 C 12.548520 7.764475 10.562696 0.598254 C 13.007677 7.626276 11.977689 -0.016380 C 12.756639 8.634593 12.892419 -0.104186 C 13.667450 6.471814 12.382979 -0.105415 O 5.973335 2.508427 12.981405 -0.575993 O 10.945773 2.792007 1.147503 -0.576744 O 9.002914 8.704473 10.421170 -0.569785 O 9.747441 6.979230 9.202904 -0.574276 O 9.454580 1.996941 3.538545 -0.596441 O 14.101933 12.354383 3.124476 -0.549316 O 11.337335 5.615297 6.970547 -0.575915 O 10.945767 4.045475 5.503147 -0.577120 O 9.002910 11.807973 9.530781 -0.570091 O 4.383449 1.144494 10.749047 -0.575055 O 9.454576 4.840541 3.112105 -0.596856 O 8.737942 6.871821 3.526175 -0.551224 O 15.482631 11.166537 0.319896 -0.575988 O 10.510193 10.882957 12.153798 -0.576754 O 12.453052 4.970491 2.880131 -0.569677 O 11.708525 6.695734 4.098397 -0.574315 O 12.001386 11.678023 9.762756 -0.596447 O 7.354033 1.320581 10.176825 -0.549288 O 10.118631 8.059667 6.330754 -0.576045 O 10.510199 9.629489 7.798154 -0.577020 O 12.453056 1.866991 3.770520 -0.570079 O 6.344517 12.530470 2.552254 -0.575086 O 12.001390 8.834423 10.189196 -0.596877 O 12.718024 6.803143 9.775126 -0.551189 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 9.998923 0.623954 1.459818 1.018820 158.672810 0.36930274E+04 0.13873305E+06 23.069960 19.222994 0.183090 1.845529 0.999968 54.021938 158.153351 0.434528 0.375224 -1.167008 -0.006584 -0.040901 -0.032199 0.052469 -0.062295 0.049843 -0.036158 -0.001534 -0.031183 -0.061575 -0.039287 0.100862 27.352936 19.322131 3.015998 -2.897735 27.144413 3.975723 35.592264 4.753995 2 Mn 9.998910 6.213528 5.190833 1.019007 158.832840 0.36978662E+04 0.13896547E+06 23.088812 19.238719 0.179311 1.844313 0.999960 54.041607 158.258938 0.434228 0.375347 -1.166870 -0.005531 0.041013 0.031763 0.052168 0.062631 -0.049386 -0.036854 -0.001157 -0.029396 -0.061401 -0.039760 0.101161 27.374840 19.335989 -3.018665 2.905176 27.165659 3.979891 35.622873 4.753992 3 Mn 11.457043 13.051010 11.841483 1.018730 158.686917 0.36934353E+04 0.13875271E+06 23.071646 19.224342 0.182916 1.845467 0.999968 54.023608 158.162566 0.434502 0.375235 -1.166995 0.006535 0.040909 0.032161 0.052446 -0.062249 0.049772 -0.036148 -0.001640 -0.031167 -0.061520 -0.039254 0.100774 27.354996 19.323367 3.016329 -2.897936 27.146845 3.976295 35.594777 4.753635 4 Mn 11.457056 7.461436 8.110468 1.017565 158.999075 0.37026733E+04 0.13919588E+06 23.107521 19.253655 0.177521 1.843619 0.999959 54.064200 158.370404 0.433963 0.375441 -1.166757 0.005211 -0.041070 -0.031501 0.052021 0.062300 -0.048927 -0.036746 -0.001848 -0.029135 -0.061055 -0.039480 0.100536 27.397665 19.350618 -3.021890 2.907775 27.188987 3.984302 35.653389 4.753441 5 Mn 11.078904 3.418741 3.325325 1.134017 159.049491 0.29801472E+04 0.10674685E+06 24.164234 18.314905 -0.016560 1.806865 0.999861 51.706980 150.740573 0.405122 0.422088 -1.126392 -0.022508 -0.000262 0.000078 0.022510 0.000234 0.000277 -0.010933 0.174541 0.096977 -0.104308 0.033199 0.071110 30.576612 20.465449 0.000896 -0.000978 42.244084 -0.357412 29.020302 4.695063 6 Mn 10.377062 10.256223 9.975976 1.134384 159.030845 0.29796639E+04 0.10672458E+06 24.161699 18.312832 -0.016485 1.806933 0.999861 51.701716 150.718877 0.405167 0.422061 -1.126417 0.022509 0.000230 -0.000091 0.022510 0.000228 0.000235 -0.010844 0.174419 0.096883 -0.104218 0.033154 0.071064 30.573725 20.463675 0.000774 -0.001260 42.241197 -0.357191 29.016303 4.695971 7 H 7.673723 3.335394 11.264872 0.118815 1.148705 0.79877394E+01 0.78437389E+02 1.802152 1.641653 -1.291825 2.265292 0.994837 3.622508 10.163757 0.492988 1.265233 -0.710497 0.003464 -0.035726 -0.011804 0.037785 -0.002749 -0.008275 0.000610 -0.007493 -0.010203 -0.011150 0.003149 0.008000 1.886903 1.454598 0.092754 -0.085785 2.633361 0.317115 1.572751 -0.000113 8 H 8.903150 4.847063 10.011889 0.120378 1.029397 0.72843975E+01 0.69578670E+02 1.659417 1.559719 -0.885604 2.462348 0.999232 3.325501 9.064224 0.512027 1.252364 -0.715618 0.023996 -0.016154 -0.026706 0.039370 -0.005452 -0.010733 0.007833 -0.009793 -0.004875 -0.013744 -0.002645 0.016389 1.700753 1.704571 -0.089614 -0.482839 1.554843 0.203880 1.842846 -0.000085 9 H 18.015507 7.876529 12.078911 0.122167 1.150244 0.87309288E+01 0.86882713E+02 1.762410 1.691401 -1.075972 2.374683 0.997380 3.390186 9.299585 0.500921 1.228751 -0.722145 -0.007985 0.039104 0.006316 0.040408 -0.009854 -0.010211 0.004290 -0.018710 -0.019405 -0.017102 -0.002371 0.019474 1.775392 1.511043 0.051691 -0.057699 2.286062 0.126043 1.529071 -0.000108 10 H 11.522937 5.072498 0.121042 0.112160 1.050585 0.76633629E+01 0.75322723E+02 1.775799 1.670254 -1.250454 2.287470 0.994209 3.752871 10.930643 0.456481 1.365139 -0.689290 -0.019732 0.016437 0.030365 0.039768 -0.002904 -0.013027 0.005486 -0.018893 -0.003005 -0.018624 0.003143 0.015482 1.830441 1.925234 -0.097520 -0.476496 1.575630 0.190639 1.990457 -0.000284 11 H 9.133810 2.572960 5.968294 0.112120 1.110893 0.78775263E+01 0.77600082E+02 1.806834 1.664236 -1.235882 2.286137 0.995304 3.740419 10.741485 0.471588 1.318473 -0.698563 0.015748 0.031923 -0.009871 0.036939 0.003910 -0.000233 0.002743 -0.018856 0.010680 -0.012025 0.002433 0.009592 1.891283 1.837285 0.552576 -0.215195 2.162960 -0.275579 1.673603 -0.000200 12 H 12.975493 11.348577 5.117010 0.119851 1.005174 0.72044394E+01 0.68755551E+02 1.645513 1.561162 -0.849496 2.480169 0.999407 3.337378 9.149161 0.505908 1.268607 -0.711965 -0.008371 -0.029551 -0.025515 0.039929 0.010437 0.000177 0.006378 -0.020783 0.005223 -0.015915 -0.000404 0.016320 1.670600 1.411631 0.171527 0.005070 1.784736 0.408525 1.815433 -0.000077 13 H 13.037723 4.788330 8.687080 0.117754 1.145432 0.79575465E+01 0.78027181E+02 1.794943 1.635707 -1.268997 2.274629 0.995041 3.615082 10.118679 0.495423 1.260849 -0.711477 0.003420 0.036394 0.012077 0.038497 0.002725 0.008197 0.000536 -0.007412 -0.010086 -0.011049 0.003167 0.007882 1.878972 1.449511 -0.092020 0.085206 2.620557 0.315036 1.566849 -0.000122 14 H 14.267153 3.276661 9.940062 0.120383 1.027059 0.72621823E+01 0.69290441E+02 1.654517 1.555482 -0.874148 2.466971 0.999280 3.320066 9.034612 0.513814 1.249379 -0.716284 0.024068 0.016090 0.026932 0.039541 0.005555 0.010752 0.007759 -0.009399 -0.005458 -0.013686 -0.002684 0.016370 1.695564 1.699386 0.089142 0.480363 1.550414 0.202836 1.836891 -0.000083 15 H 18.015503 12.635917 7.873040 0.121333 1.146057 0.86873849E+01 0.86302212E+02 1.754424 1.684240 -1.056347 2.382477 0.997617 3.384979 9.263642 0.503527 1.224476 -0.723103 -0.007834 -0.039454 -0.006670 0.040774 0.009763 0.010338 0.004212 -0.018718 -0.019686 -0.017236 -0.002200 0.019435 1.767186 1.504991 -0.051326 0.057220 2.273752 0.124978 1.522814 -0.000110 16 H 11.522936 1.764984 6.529609 0.112816 1.049752 0.76571177E+01 0.75265231E+02 1.776793 1.671063 -1.260746 2.283781 0.994053 3.753370 10.941508 0.455644 1.367576 -0.688807 -0.019410 -0.016034 -0.029921 0.039104 0.002960 0.013200 0.005638 -0.018921 -0.003033 -0.018803 0.003087 0.015716 1.831521 1.926408 0.097705 0.477046 1.576421 0.190878 1.991734 -0.000284 17 H 9.133812 4.264522 0.682357 0.112272 1.109241 0.78641174E+01 0.77451510E+02 1.806932 1.664271 -1.241915 2.284364 0.995289 3.738655 10.742752 0.470865 1.320777 -0.698109 0.015721 -0.031752 0.010308 0.036900 -0.004020 0.000261 0.002841 -0.018559 0.011182 -0.012022 0.002484 0.009538 1.891421 1.837424 -0.552722 0.215242 2.163208 -0.275682 1.673631 -0.000194 18 H 7.611502 7.877627 1.533640 0.119717 1.004709 0.71969764E+01 0.68628792E+02 1.640861 1.557096 -0.833529 2.486325 0.999527 3.333915 9.119580 0.508438 1.263317 -0.713102 -0.008816 0.029446 0.025363 0.039851 -0.010247 -0.000222 0.006598 -0.021217 0.006131 -0.016076 -0.000354 0.016430 1.665727 1.408106 -0.170696 -0.005017 1.779230 0.406439 1.809846 -0.000076 19 H 13.782243 10.339570 2.036429 0.118821 1.148670 0.79874374E+01 0.78433416E+02 1.802090 1.641603 -1.291810 2.265300 0.994838 3.622414 10.163315 0.493006 1.265203 -0.710504 -0.003464 0.035726 0.011803 0.037785 -0.002750 -0.008273 0.000611 -0.007494 -0.010199 -0.011148 0.003147 0.008001 1.886832 1.454553 0.092744 -0.085781 2.633243 0.317099 1.572701 -0.000109 20 H 12.552816 8.827901 3.289412 0.120389 1.029305 0.72835861E+01 0.69569238E+02 1.659355 1.559662 -0.885347 2.462485 0.999233 3.325321 9.063733 0.512020 1.252412 -0.715609 -0.023993 0.016154 0.026713 0.039373 -0.005448 -0.010737 0.007827 -0.009800 -0.004859 -0.013748 -0.002636 0.016384 1.700690 1.704509 -0.089612 -0.482818 1.554780 0.203872 1.842780 -0.000081 21 H 3.440459 5.798435 1.222390 0.122196 1.150136 0.87298241E+01 0.86868335E+02 1.762240 1.691247 -1.075905 2.374723 0.997381 3.389971 9.298591 0.500968 1.228683 -0.722160 0.007986 -0.039106 -0.006323 0.040411 -0.009857 -0.010212 0.004287 -0.018715 -0.019410 -0.017106 -0.002371 0.019476 1.775218 1.510909 0.051679 -0.057687 2.285809 0.126026 1.528935 -0.000098 22 H 9.933029 8.602466 13.180259 0.112182 1.050492 0.76625485E+01 0.75313108E+02 1.775738 1.670201 -1.250489 2.287476 0.994209 3.752719 10.930269 0.456471 1.365197 -0.689280 0.019732 -0.016438 -0.030373 0.039775 -0.002905 -0.013029 0.005489 -0.018892 -0.003011 -0.018626 0.003141 0.015485 1.830376 1.925164 -0.097515 -0.476469 1.575579 0.190632 1.990384 -0.000284 23 H 12.322156 11.102004 7.333007 0.112141 1.110780 0.78766417E+01 0.77590448E+02 1.806841 1.664243 -1.235834 2.286185 0.995305 3.740380 10.741878 0.471537 1.318632 -0.698531 -0.015740 -0.031929 0.009875 0.036942 0.003910 -0.000230 0.002739 -0.018857 0.010689 -0.012027 0.002438 0.009588 1.891289 1.837292 0.552576 -0.215195 2.162966 -0.275578 1.673611 -0.000201 24 H 8.480473 2.326387 8.184291 0.119858 1.005180 0.72044761E+01 0.68755763E+02 1.645493 1.561144 -0.849543 2.480148 0.999406 3.337376 9.149048 0.505923 1.268571 -0.711973 0.008373 0.029548 0.025519 0.039930 0.010436 0.000179 0.006379 -0.020784 0.005221 -0.015915 -0.000406 0.016321 1.670579 1.411616 0.171523 0.005070 1.784714 0.408516 1.815408 -0.000080 25 H 8.418243 8.886634 4.614221 0.117717 1.145626 0.79591476E+01 0.78045689E+02 1.795020 1.635775 -1.269146 2.274515 0.995039 3.615361 10.119169 0.495464 1.260700 -0.711508 -0.003429 -0.036385 -0.012084 0.038492 0.002735 0.008196 0.000549 -0.007416 -0.010065 -0.011046 0.003149 0.007896 1.879051 1.449569 -0.092024 0.085215 2.620667 0.315055 1.566917 -0.000124 26 H 7.188813 10.398303 3.361239 0.120370 1.027085 0.72623940E+01 0.69292834E+02 1.654533 1.555494 -0.874158 2.466958 0.999280 3.320103 9.034681 0.513818 1.249362 -0.716288 -0.024068 -0.016088 -0.026930 0.039539 0.005553 0.010753 0.007757 -0.009401 -0.005457 -0.013687 -0.002681 0.016368 1.695583 1.699406 0.089143 0.480376 1.550425 0.202838 1.836916 -0.000079 27 H 3.440463 1.039047 5.428261 0.121340 1.146088 0.86876316E+01 0.86304749E+02 1.754401 1.684219 -1.056405 2.382442 0.997617 3.385013 9.263555 0.503554 1.224410 -0.723117 0.007835 0.039451 0.006673 0.040771 0.009766 0.010338 0.004211 -0.018716 -0.019685 -0.017236 -0.002200 0.019436 1.767162 1.504973 -0.051325 0.057218 2.273717 0.124974 1.522796 -0.000100 28 H 9.933030 11.909980 6.771692 0.112813 1.049810 0.76576516E+01 0.75271819E+02 1.776854 1.671117 -1.260892 2.283707 0.994052 3.753512 10.942032 0.455638 1.367569 -0.688808 0.019409 0.016035 0.029922 0.039104 0.002962 0.013198 0.005643 -0.018915 -0.003034 -0.018799 0.003079 0.015720 1.831585 1.926477 0.097711 0.477070 1.576473 0.190889 1.991806 -0.000285 29 H 12.322154 9.410442 12.618944 0.112278 1.109265 0.78643763E+01 0.77455087E+02 1.806991 1.664324 -1.242044 2.284303 0.995289 3.738770 10.743330 0.470845 1.320817 -0.698101 -0.015718 0.031752 -0.010311 0.036899 -0.004020 0.000259 0.002840 -0.018558 0.011155 -0.012017 0.002477 0.009539 1.891483 1.837483 -0.552745 0.215250 2.163281 -0.275688 1.673686 -0.000199 30 H 13.844464 5.797337 11.767661 0.119721 1.004742 0.71972843E+01 0.68632513E+02 1.640897 1.557130 -0.833736 2.486229 0.999527 3.333986 9.119848 0.508432 1.263317 -0.713101 0.008818 -0.029444 -0.025364 0.039850 -0.010244 -0.000229 0.006601 -0.021217 0.006095 -0.016067 -0.000368 0.016435 1.665763 1.408136 -0.170704 -0.005017 1.779272 0.406449 1.809882 -0.000078 31 C 11.457500 2.424714 0.053737 0.620641 24.920321 0.23863887E+03 0.48816101E+04 7.844027 5.469638 0.109625 2.101832 0.999610 21.770395 60.478448 0.636908 0.470118 -1.021315 -0.026380 -0.053196 0.042753 0.073168 -0.053774 0.075589 0.009695 0.103530 -0.066131 -0.094342 -0.024019 0.118362 9.665612 6.390084 2.497069 -3.046446 12.191116 -0.659269 10.415637 0.021800 32 C 6.815480 4.692584 12.490986 -0.034062 36.400129 0.42637048E+03 0.98823103E+04 9.426219 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0.625595 0.420418 -1.060870 0.013734 -0.000612 0.018674 0.023188 0.010230 0.005481 0.017160 0.016860 0.011848 -0.022954 0.000670 0.022283 10.271210 8.694359 -2.971642 4.060998 13.322614 -1.331789 8.796658 0.001398 71 C 7.877547 12.065295 4.262801 -0.019694 36.681411 0.42588592E+03 0.98625191E+04 9.497239 6.796046 0.116822 2.043993 0.999303 26.830691 74.106136 0.650371 0.406678 -1.081221 0.025065 -0.029211 0.024392 0.045569 0.006153 -0.010872 0.004353 0.006501 0.019837 -0.014900 0.000248 0.014652 11.719300 10.652884 -3.840402 5.883582 13.632462 -2.274930 10.872555 0.006421 72 C 8.706820 12.515019 5.278887 -0.100936 31.969644 0.41829613E+03 0.97672660E+04 8.822446 6.883475 -0.018630 1.972490 0.999530 29.074912 84.073081 0.617524 0.424779 -1.055940 0.000278 -0.023644 0.002745 0.023804 0.017724 -0.017400 0.004753 -0.011828 -0.036789 -0.029672 0.003568 0.026104 10.058061 9.362553 -2.475459 4.787779 10.767441 -1.322735 10.044190 0.001492 73 C 9.394485 11.604505 6.077630 -0.095632 33.958965 0.44647906E+03 0.10616027E+05 9.267828 7.169638 -0.134422 1.935374 0.999154 29.526759 86.671977 0.596651 0.431742 -1.049739 -0.025228 -0.002535 -0.015805 0.029877 0.013515 -0.003841 0.014135 0.015906 0.024175 -0.025725 0.009279 0.016446 10.660762 9.207315 -2.647950 4.193543 13.265420 -1.353959 9.509552 0.002410 74 C 1.680001 0.648721 3.460866 0.615490 23.743986 0.24686969E+03 0.50872875E+04 7.614825 5.572680 0.022819 2.069150 0.999472 21.958341 61.002524 0.630080 0.471728 -1.021583 -0.033586 0.044485 -0.041862 0.069709 0.037517 -0.081297 -0.003531 0.074200 0.057041 -0.078257 -0.032171 0.110428 9.169363 8.031793 -2.372087 3.978845 10.787326 -0.843617 8.688971 0.016306 75 C 12.548520 7.764475 10.562696 0.598254 24.731174 0.24914235E+03 0.51474357E+04 7.807876 5.581262 -0.033782 2.044972 0.999481 22.195125 61.800596 0.632287 0.468866 -1.022833 -0.013937 0.011620 -0.058563 0.061310 0.050118 -0.050725 -0.012041 0.074525 -0.221268 -0.089631 -0.023544 0.113175 9.472258 6.638197 -2.237139 3.351601 8.898502 -0.047387 12.880076 0.018706 76 C 13.007677 7.626276 11.977689 -0.016380 36.029075 0.42094313E+03 0.97251962E+04 9.391478 6.766434 0.127227 2.051008 0.999332 26.671305 73.716765 0.649985 0.407875 -1.079810 0.016268 -0.003622 0.042738 0.045873 0.002436 -0.005292 -0.001384 -0.000893 -0.016954 -0.008281 0.001212 0.007069 11.482025 8.495834 -3.401007 4.610685 9.602813 -0.773253 16.347429 -0.000531 77 C 12.756639 8.634593 12.892419 -0.104186 33.343958 0.43297353E+03 0.10211998E+05 9.137391 7.046245 -0.065127 1.956931 0.999471 29.405315 85.853101 0.603909 0.430017 -1.051218 0.011299 -0.017882 0.010729 0.023718 -0.001187 -0.005322 -0.010817 -0.006267 -0.057980 -0.023610 0.007491 0.016119 10.446511 7.993325 -3.064176 3.196115 9.289296 -0.063900 14.056911 0.002060 78 C 13.667450 6.471814 12.382979 -0.105415 33.377061 0.42410568E+03 0.99157415E+04 9.035927 6.896377 0.070544 1.997178 0.999656 29.036830 83.428134 0.622954 0.420532 -1.060879 -0.000207 0.014643 0.017516 0.022831 0.000461 -0.010010 0.019339 -0.014732 -0.021782 -0.023462 -0.000734 0.024196 10.430708 8.453564 -3.474202 4.025015 9.319417 -1.150341 13.519143 0.002439 79 O 5.973335 2.508427 12.981405 -0.575993 46.034986 0.58320255E+03 0.14313717E+05 10.218561 7.458789 0.068056 2.074242 0.995139 27.936206 74.295062 0.697629 0.357724 -1.139549 0.018527 0.042294 -0.004998 0.046444 -0.000649 0.048073 0.011322 -0.004298 -0.083478 -0.061259 0.016123 0.045136 12.680495 6.682997 2.880148 -0.183713 20.361825 4.444416 10.996663 0.065229 80 O 10.945773 2.792007 1.147503 -0.576744 45.865564 0.65044238E+03 0.16384384E+05 10.190056 7.911389 -0.068407 2.023104 0.994369 28.373275 76.123694 0.673840 0.360851 -1.138537 0.022371 0.018835 -0.034755 0.045422 -0.046235 0.009423 0.013603 0.098904 0.025093 -0.074999 0.011217 0.063783 12.122679 7.801454 -0.500064 -3.797089 10.411252 1.680594 18.155332 0.064403 81 O 9.002914 8.704473 10.421170 -0.569785 33.739795 0.49478616E+03 0.11645348E+05 8.224732 6.827232 0.439558 2.196753 0.996822 27.325868 70.979325 0.736662 0.353267 -1.144042 -0.024404 -0.028186 -0.007461 0.038022 -0.023064 0.063131 0.015596 -0.051811 -0.038281 -0.085764 0.036776 0.048988 9.335989 6.435314 2.448398 -0.755002 15.061139 0.200180 6.511514 0.047907 82 O 9.747441 6.979230 9.202904 -0.574276 37.443344 0.55195408E+03 0.13372227E+05 8.881615 7.278359 0.143705 2.094497 0.996563 27.880775 73.860864 0.702441 0.359911 -1.136906 -0.028033 0.011799 0.025577 0.039740 -0.047402 0.012918 0.011439 0.073529 0.093337 -0.077888 0.030434 0.047454 10.165224 10.409461 -0.308599 -5.902441 7.184429 1.041267 12.901781 0.055124 83 O 9.454580 1.996941 3.538545 -0.596441 43.569435 0.60085841E+03 0.14889511E+05 9.908685 7.636609 0.002670 2.038782 0.995204 28.708042 77.258215 0.679106 0.363966 -1.132186 -0.049116 -0.009594 0.030760 0.058742 -0.019558 0.017315 -0.040943 -0.000697 -0.173336 -0.074817 0.011633 0.063184 11.862541 9.821084 5.151641 -3.146340 15.466368 -3.470612 10.300170 0.059389 84 O 14.101933 12.354383 3.124476 -0.549316 32.352778 0.46178199E+03 0.10667743E+05 7.967198 6.550420 0.545325 2.233517 0.997571 26.860935 68.810646 0.760918 0.348444 -1.149579 -0.003550 -0.001694 0.036986 0.037195 -0.027090 0.016350 0.057453 -0.005777 -0.058628 -0.073941 0.014691 0.059250 8.921305 6.055430 1.064912 -0.918963 10.088113 3.981298 10.620374 0.033792 85 O 11.337335 5.615297 6.970547 -0.575915 45.996972 0.58264744E+03 0.14296346E+05 10.211971 7.454349 0.072719 2.075896 0.995154 27.925596 74.251296 0.697978 0.357639 -1.139644 0.018657 -0.041930 0.005231 0.046190 0.001011 -0.047863 0.011156 -0.004426 -0.083059 -0.061029 0.016275 0.044754 12.671581 6.678731 -2.876996 0.183396 20.348103 4.441426 10.987909 0.065173 86 O 10.945767 4.045475 5.503147 -0.577120 45.870273 0.65053996E+03 0.16387306E+05 10.189942 7.911497 -0.013935 2.040605 0.994265 28.375365 76.128097 0.673904 0.360807 -1.138583 0.022082 -0.019169 0.034479 0.045209 0.046454 -0.008988 0.013033 0.099733 0.023937 -0.075010 0.010612 0.064398 12.122234 7.801500 0.499842 3.796889 10.410462 1.679802 18.154740 0.064387 87 O 9.002910 11.807973 9.530781 -0.570091 33.744775 0.49488491E+03 0.11648077E+05 8.225085 6.827398 0.442338 2.197507 0.996895 27.329717 70.987044 0.736747 0.353214 -1.144103 -0.024343 0.028229 0.007301 0.037984 0.023892 -0.063080 0.015620 -0.052345 -0.037976 -0.086099 0.036779 0.049320 9.336458 6.435413 -2.447716 0.754918 15.061953 0.201024 6.512009 0.047930 88 O 4.383449 1.144494 10.749047 -0.575055 37.518418 0.55328134E+03 0.13413469E+05 8.896876 7.289665 0.137316 2.092144 0.996578 27.904216 73.966651 0.701472 0.360164 -1.136618 -0.027670 -0.011412 -0.024935 0.038957 0.047025 -0.013221 0.011371 0.074843 0.090600 -0.077577 0.029505 0.048072 10.184223 10.429228 0.308248 5.915871 7.196594 1.042582 12.926846 0.055238 89 O 9.454576 4.840541 3.112105 -0.596856 43.586233 0.60118963E+03 0.14899616E+05 9.910646 7.638300 0.003593 2.039045 0.995271 28.715229 77.279852 0.679093 0.363926 -1.132229 -0.048766 0.009571 -0.030425 0.058270 0.019082 -0.017436 -0.040881 -0.000357 -0.174813 -0.075243 0.012325 0.062918 11.864711 9.822624 -5.152443 3.146267 15.469710 -3.470087 10.301801 0.059375 90 O 8.737942 6.871821 3.526175 -0.551224 32.428050 0.46313119E+03 0.10707286E+05 7.980635 6.561165 0.544625 2.232879 0.997579 26.891600 68.928127 0.760049 0.348569 -1.149414 -0.004065 0.003039 -0.036315 0.036668 0.027198 -0.016814 0.057317 -0.005976 -0.059214 -0.074138 0.015013 0.059125 8.936467 6.066165 -1.067084 0.922370 10.103056 3.986900 10.640180 0.033785 91 O 15.482631 11.166537 0.319896 -0.575988 46.034573 0.58319917E+03 0.14313598E+05 10.218448 7.458725 0.068135 2.074263 0.995140 27.936254 74.294827 0.697639 0.357720 -1.139553 -0.018509 -0.042298 0.004963 0.046436 -0.000650 0.048077 0.011323 -0.004309 -0.083492 -0.061267 0.016131 0.045136 12.680324 6.682919 2.880077 -0.183702 20.361498 4.444414 10.996555 0.065235 92 O 10.510193 10.882957 12.153798 -0.576754 45.866997 0.65046782E+03 0.16385228E+05 10.190384 7.911637 -0.068556 2.023051 0.994370 28.373638 76.125798 0.673816 0.360859 -1.138527 -0.022356 -0.018820 0.034738 0.045395 -0.046234 0.009428 0.013596 0.098928 0.025063 -0.075001 0.011204 0.063797 12.123085 7.801689 -0.500073 -3.797197 10.411701 1.680727 18.155865 0.064400 93 O 12.453052 4.970491 2.880131 -0.569677 33.733568 0.49467786E+03 0.11642130E+05 8.223671 6.826439 0.439497 2.196785 0.996820 27.323319 70.970035 0.736714 0.353262 -1.144049 0.024427 0.028132 0.007424 0.037989 -0.023074 0.063164 0.015603 -0.051813 -0.038262 -0.085801 0.036782 0.049019 9.334659 6.434399 2.447786 -0.754802 15.058847 0.200328 6.510732 0.047909 94 O 11.708525 6.695734 4.098397 -0.574315 37.448615 0.55204581E+03 0.13375047E+05 8.882715 7.279167 0.143543 2.094424 0.996563 27.882301 73.867302 0.702371 0.359931 -1.136886 0.028199 -0.011723 -0.025585 0.039839 -0.047370 0.012964 0.011448 0.073469 0.093299 -0.077847 0.030396 0.047451 10.166599 10.410907 -0.308537 -5.903469 7.185246 1.041358 12.903644 0.055280 95 O 12.001386 11.678023 9.762756 -0.596447 43.571842 0.60089391E+03 0.14890642E+05 9.909153 7.636916 0.002607 2.038756 0.995205 28.708497 77.260633 0.679080 0.363973 -1.132178 0.049139 0.009586 -0.030746 0.058753 -0.019570 0.017302 -0.040931 -0.000689 -0.173336 -0.074807 0.011624 0.063183 11.863177 9.821558 5.151987 -3.146508 15.467327 -3.470769 10.300647 0.059379 96 O 7.354033 1.320581 10.176825 -0.549288 32.353854 0.46179900E+03 0.10668250E+05 7.967438 6.550584 0.545347 2.233526 0.997571 26.861049 68.811638 0.760900 0.348448 -1.149574 0.003540 0.001679 -0.036967 0.037174 -0.027088 0.016339 0.057465 -0.005789 -0.058626 -0.073944 0.014677 0.059267 8.921606 6.055594 1.064984 -0.918975 10.088544 3.981475 10.620678 0.033763 97 O 10.118631 8.059667 6.330754 -0.576045 46.001392 0.58272593E+03 0.14298742E+05 10.212485 7.454748 0.072821 2.075879 0.995156 27.928001 74.258713 0.697975 0.357629 -1.139653 -0.018528 0.042019 -0.005012 0.046195 0.001023 -0.047872 0.011137 -0.004434 -0.083115 -0.061045 0.016293 0.044752 12.672206 6.679077 -2.877235 0.183456 20.349069 4.441481 10.988472 0.065174 98 O 10.510199 9.629489 7.798154 -0.577020 45.865144 0.65045399E+03 0.16384691E+05 10.189482 7.911188 -0.014203 2.040586 0.994260 28.372968 76.122023 0.673886 0.360826 -1.138561 -0.021973 0.019000 -0.034415 0.045036 0.046459 -0.008984 0.013018 0.099757 0.023970 -0.075020 0.010615 0.064405 12.121664 7.801251 0.499731 3.796731 10.409971 1.679524 18.153771 0.064345 99 O 12.453056 1.866991 3.770520 -0.570079 33.741646 0.49483194E+03 0.11646487E+05 8.224465 6.826947 0.442434 2.197554 0.996895 27.328780 70.982951 0.736788 0.353205 -1.144113 0.024327 -0.028234 -0.007299 0.037977 0.023877 -0.063087 0.015622 -0.052353 -0.037988 -0.086104 0.036790 0.049314 9.335666 6.434904 -2.447385 0.754823 15.060537 0.201070 6.511558 0.047937 100 O 6.344517 12.530470 2.552254 -0.575086 37.519367 0.55329763E+03 0.13413975E+05 8.897086 7.289819 0.137250 2.092120 0.996577 27.904478 73.967884 0.701458 0.360169 -1.136613 0.027689 0.011402 0.024934 0.038966 0.047021 -0.013230 0.011370 0.074838 0.090603 -0.077574 0.029499 0.048075 10.184496 10.429510 0.308197 5.916084 7.196717 1.042540 12.927260 0.055271 101 O 12.001390 8.834423 10.189196 -0.596877 43.588481 0.60122289E+03 0.14900720E+05 9.911218 7.638681 0.003630 2.039077 0.995269 28.715175 77.281681 0.679050 0.363942 -1.132211 0.048742 -0.009679 0.030260 0.058182 0.019079 -0.017407 -0.040888 -0.000350 -0.174730 -0.075221 0.012323 0.062898 11.865487 9.823217 -5.152804 3.146469 15.470752 -3.470153 10.302491 0.059355 102 O 12.718024 6.803143 9.775126 -0.551189 32.430830 0.46317779E+03 0.10708702E+05 7.981308 6.561668 0.544539 2.232875 0.997577 26.891458 68.930299 0.759985 0.348588 -1.149392 0.003945 -0.002933 0.036166 0.036499 0.027219 -0.016795 0.057369 -0.006000 -0.059152 -0.074173 0.014984 0.059189 8.937260 6.066668 -1.067210 0.922472 10.103960 3.987271 10.641153 0.033719 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 30.000898 The total net atomic charge of the unit cell is -0.000000 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= 95753 The rms potential error without charges in kcal/mol is= 3.28880 The rms potential error with partial charges in kcal/mol is= 0.57815 The RRMSE value at monopole order= 0.17579 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.57324 The RRMSE value at monopole order with cloud penetration is= 0.17430 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.51940 The RRMSE value at dipole order= 0.15793 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.51251 The RRMSE value at dipole order with cloud penetration= 0.15584 ****************************************************** 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.