76 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 7.780800 0.000000 0.000000 }, { 0.000000 10.852900 0.000000 }, { 0.000000 0.000000 15.275200 }] Mn 7.656930 3.241327 10.781847 1.057762 Mn 0.123870 8.667777 4.493353 1.057764 Mn 3.766530 3.241327 12.130953 1.057761 Mn 4.014270 8.667777 3.144247 1.057763 H 6.924912 9.781719 8.757272 0.344552 H 6.689932 10.606539 9.976233 0.346001 H 1.564719 0.259384 7.730779 0.120729 H 4.521423 0.772726 10.408521 0.124421 H 5.168007 9.423573 7.118243 0.127459 H 0.855888 4.355269 6.517928 0.344552 H 1.090868 5.180089 5.298967 0.346001 H 6.216081 5.685834 7.544421 0.120729 H 3.259377 6.199176 4.866679 0.124421 H 2.612793 3.997123 8.156957 0.127459 H 3.034512 9.781719 14.155528 0.344552 H 2.799532 10.606539 12.936567 0.346001 H 5.455119 0.259384 15.182021 0.120729 H 0.631023 0.772726 12.504279 0.124421 H 1.277607 9.423573 0.519357 0.127459 H 4.746288 4.355269 1.119672 0.344552 H 4.981268 5.180089 2.338633 0.346001 H 2.325681 5.685834 0.093179 0.120729 H 7.149777 6.199176 2.770921 0.124421 H 6.503193 3.997123 14.755843 0.127459 C 3.288944 10.160485 7.243194 -0.007064 C 2.438503 0.101366 8.008176 -0.180027 C 2.913132 0.656709 9.197198 -0.013848 C 4.218750 0.412410 9.606268 -0.237827 C 5.079306 10.491064 8.833190 0.351240 C 4.603899 9.941148 7.646612 -0.241332 C 2.813537 9.570304 5.940831 0.652406 C 2.021452 1.519297 10.035501 0.604913 C 4.491856 4.734035 8.032006 -0.007064 C 5.342297 5.527816 7.267024 -0.180027 C 4.867668 6.083159 6.078002 -0.013848 C 3.562050 5.838860 5.668932 -0.237827 C 2.701494 5.064614 6.442010 0.351240 C 3.176901 4.514698 7.628588 -0.241331 C 4.967263 4.143854 9.334369 0.652405 C 5.759348 6.945747 5.239699 0.604913 C 7.179344 10.160485 0.394406 -0.007064 C 6.328903 0.101366 14.904624 -0.180027 C 6.803532 0.656709 13.715602 -0.013848 C 0.328350 0.412410 13.306532 -0.237827 C 1.188906 10.491064 14.079610 0.351240 C 0.713499 9.941148 -0.009012 -0.241332 C 6.703937 9.570304 1.696769 0.652406 C 5.911852 1.519297 12.877299 0.604913 C 0.601456 4.734035 14.880794 -0.007064 C 1.451897 5.527816 0.370576 -0.180027 C 0.977268 6.083159 1.559598 -0.013848 C 7.452450 5.838860 1.968668 -0.237827 C 6.591894 5.064614 1.195590 0.351240 C 7.067301 4.514698 0.009012 -0.241331 C 1.076863 4.143854 13.578431 0.652405 C 1.868948 6.945747 2.397901 0.604913 N 6.402042 10.263588 9.241802 -0.715857 N 1.378758 4.837138 6.033398 -0.715857 N 2.511642 10.263588 13.670998 -0.715857 N 5.269158 4.837138 1.604202 -0.715857 O 0.901017 1.853675 9.581369 -0.546705 O 2.408936 1.864311 11.197027 -0.607318 O 3.691212 9.352921 5.074116 -0.601473 O 1.591485 9.360409 5.809159 -0.578033 O 6.879783 7.280125 5.693831 -0.546706 O 5.371864 7.290761 4.078173 -0.607318 O 4.089588 3.926471 10.201084 -0.601473 O 6.189315 3.933959 9.466041 -0.578033 O 4.791417 1.853675 13.331431 -0.546706 O 6.299336 1.864311 11.715773 -0.607318 O 7.581612 9.352921 2.563484 -0.601473 O 5.481885 9.360409 1.828441 -0.578033 O 2.989383 7.280125 1.943769 -0.546706 O 1.481464 7.290761 3.559427 -0.607318 O 0.199188 3.926471 12.711716 -0.601473 O 2.298915 3.933959 13.446759 -0.578033 The following XYZ coordinates are in angstroms. Other properties are in atomic units. The sperically averaged electron density of each atom fit to a function of the form exp(a - br) eigen_1, eigen_2 and eigen_3 are the three eigenvalues of traceless quadrupole moment tensor atom number atomic symbol X Y Z net charge C6 coefficient C8 coefficient C10 coefficient fluctuating dipole atomic polarizability isotropic forcefield polarizability a b squared Pearson coefficient wp_QDO m_QDO q_QDO dipole_x dipole_y dipole_z dipole Qxy Qxz Qyz Q(x^2-y^2) Q(3z^2 - R^2) eigen_1 eigen_2 eigen_3 static polarizability alpha(xx) alpha(xy) alpha(xz) alpha(yy) alpha(yz) alpha(zz) atomic spin moment 1 Mn 7.656930 3.241327 10.781847 1.057762 154.276513 0.35417740E+04 0.13178201E+06 22.622618 18.941577 0.038690 1.813318 0.999986 53.150934 155.300819 0.433339 0.379877 -1.162405 -0.038021 -0.001684 -0.027045 0.046689 0.055672 -0.018736 -0.004908 -0.129016 0.064264 -0.098036 0.021240 0.076796 26.180874 30.186714 -3.764044 2.413386 19.734545 -0.439944 28.621364 4.746420 2 Mn 0.123870 8.667777 4.493353 1.057764 154.276530 0.35417739E+04 0.13178200E+06 22.622619 18.941575 0.038692 1.813318 0.999986 53.150939 155.300833 0.433339 0.379877 -1.162405 0.038022 -0.001684 0.027044 0.046689 -0.055672 -0.018736 0.004907 -0.129016 0.064265 -0.098036 0.021240 0.076796 26.180876 30.186720 3.764045 2.413390 19.734544 0.439942 28.621365 4.746418 3 Mn 3.766530 3.241327 12.130953 1.057761 154.276552 0.35417752E+04 0.13178207E+06 22.622623 18.941581 0.038690 1.813318 0.999986 53.150941 155.300849 0.433339 0.379877 -1.162405 -0.038022 -0.001684 0.027045 0.046689 0.055672 0.018736 0.004907 -0.129016 0.064265 -0.098036 0.021240 0.076796 26.180878 30.186720 -3.764044 -2.413386 19.734548 0.439944 28.621367 4.746418 4 Mn 4.014270 8.667777 3.144247 1.057763 154.276568 0.35417749E+04 0.13178206E+06 22.622623 18.941579 0.038691 1.813318 0.999986 53.150944 155.300859 0.433339 0.379877 -1.162405 0.038022 -0.001685 -0.027044 0.046689 -0.055672 0.018736 -0.004907 -0.129016 0.064266 -0.098036 0.021240 0.076796 26.180882 30.186726 3.764046 -2.413391 19.734548 -0.439942 28.621370 4.746416 5 H 6.924912 9.781719 8.757272 0.344552 0.572059 0.35346037E+01 0.28575803E+02 1.202337 1.152025 -1.151737 2.475027 0.999862 2.317628 6.084048 0.538064 1.408038 -0.685286 0.014585 -0.013991 -0.018071 0.027112 -0.010960 0.008079 0.020846 0.026813 0.009679 -0.032797 0.015535 0.017262 1.218971 1.323381 -0.185240 -0.163919 1.164927 0.195595 1.168604 -0.000030 6 H 6.689932 10.606539 9.976233 0.346001 0.538270 0.32685780E+01 0.26174415E+02 1.191528 1.134888 -1.219128 2.438527 0.999858 2.439585 6.586027 0.517619 1.477672 -0.670309 0.007056 0.012473 0.019722 0.024379 -0.012495 0.004977 0.014289 0.034062 0.006296 -0.029431 0.009351 0.020080 1.216953 1.166669 0.080121 0.199178 1.072688 0.224132 1.411503 -0.000389 7 H 1.564719 0.259384 7.730779 0.120729 1.218514 0.93124054E+01 0.94487353E+02 1.838387 1.749324 -1.349854 2.236037 0.994346 3.633565 10.173990 0.489874 1.232281 -0.719241 -0.035081 0.008453 -0.012652 0.038239 -0.006113 0.008014 -0.000279 0.016570 0.002346 -0.011232 -0.003111 0.014342 1.860178 2.320987 -0.139919 0.173633 1.582272 0.125607 1.677275 -0.000314 8 H 4.521423 0.772726 10.408521 0.124421 1.028281 0.74088595E+01 0.72605420E+02 1.783432 1.664970 -1.359146 2.233206 0.994157 3.860342 11.429607 0.445447 1.403113 -0.680840 0.013187 0.010498 0.027005 0.031833 -0.005527 0.004246 -0.001276 0.010746 0.015840 -0.010364 0.000775 0.009589 1.853745 1.705609 0.080996 0.298314 1.618192 0.418730 2.237434 -0.000183 9 H 5.168007 9.423573 7.118243 0.127459 1.017135 0.73461129E+01 0.71447011E+02 1.741899 1.638305 -1.213271 2.312171 0.995097 3.652518 10.583224 0.459639 1.370134 -0.688645 0.019587 -0.018755 -0.017274 0.032153 -0.004750 0.003242 0.007581 0.014408 -0.010427 -0.013567 0.003114 0.010452 1.793283 1.768158 -0.316209 -0.238166 1.784146 0.450115 1.827545 0.000455 10 H 0.855888 4.355269 6.517928 0.344552 0.572059 0.35346030E+01 0.28575801E+02 1.202338 1.152026 -1.151738 2.475027 0.999862 2.317628 6.084053 0.538063 1.408041 -0.685286 -0.014585 -0.013991 0.018071 0.027112 0.010960 0.008079 -0.020846 0.026813 0.009679 -0.032797 0.015535 0.017262 1.218972 1.323382 0.185240 -0.163919 1.164928 -0.195596 1.168605 -0.000030 11 H 1.090868 5.180089 5.298967 0.346001 0.538270 0.32685841E+01 0.26174481E+02 1.191530 1.134889 -1.219128 2.438527 0.999858 2.439588 6.586041 0.517618 1.477674 -0.670309 -0.007056 0.012473 -0.019722 0.024379 0.012495 0.004977 -0.014289 0.034062 0.006296 -0.029431 0.009351 0.020080 1.216955 1.166671 -0.080121 0.199178 1.072690 -0.224133 1.411505 -0.000389 12 H 6.216081 5.685834 7.544421 0.120729 1.218514 0.93124042E+01 0.94487336E+02 1.838386 1.749324 -1.349854 2.236037 0.994346 3.633565 10.173989 0.489874 1.232281 -0.719241 0.035081 0.008453 0.012652 0.038239 0.006113 0.008014 0.000279 0.016570 0.002346 -0.011232 -0.003111 0.014342 1.860178 2.320986 0.139919 0.173633 1.582272 -0.125607 1.677275 -0.000314 13 H 3.259377 6.199176 4.866679 0.124421 1.028281 0.74088553E+01 0.72605378E+02 1.783432 1.664970 -1.359146 2.233206 0.994157 3.860342 11.429612 0.445446 1.403114 -0.680840 -0.013187 0.010497 -0.027005 0.031833 0.005527 0.004246 0.001276 0.010746 0.015840 -0.010364 0.000775 0.009589 1.853746 1.705610 -0.080996 0.298314 1.618193 -0.418730 2.237434 -0.000183 14 H 2.612793 3.997123 8.156957 0.127459 1.017134 0.73461100E+01 0.71446973E+02 1.741898 1.638304 -1.213270 2.312171 0.995097 3.652517 10.583219 0.459639 1.370134 -0.688645 -0.019587 -0.018755 0.017274 0.032153 0.004750 0.003242 -0.007581 0.014409 -0.010427 -0.013567 0.003114 0.010452 1.793282 1.768158 0.316208 -0.238166 1.784145 -0.450115 1.827544 0.000455 15 H 3.034512 9.781719 14.155528 0.344552 0.572059 0.35346009E+01 0.28575775E+02 1.202336 1.152025 -1.151737 2.475027 0.999862 2.317627 6.084046 0.538064 1.408039 -0.685286 0.014585 -0.013991 0.018071 0.027112 -0.010960 -0.008079 -0.020846 0.026813 0.009679 -0.032797 0.015535 0.017262 1.218971 1.323380 -0.185240 0.163919 1.164927 -0.195595 1.168604 -0.000030 16 H 2.799532 10.606539 12.936567 0.346001 0.538270 0.32685807E+01 0.26174442E+02 1.191529 1.134888 -1.219128 2.438527 0.999858 2.439586 6.586030 0.517619 1.477672 -0.670309 0.007056 0.012473 -0.019722 0.024379 -0.012495 -0.004977 -0.014289 0.034062 0.006296 -0.029431 0.009351 0.020080 1.216954 1.166669 0.080121 -0.199178 1.072689 -0.224132 1.411503 -0.000389 17 H 5.455119 0.259384 15.182021 0.120729 1.218514 0.93124086E+01 0.94487388E+02 1.838386 1.749324 -1.349854 2.236036 0.994346 3.633566 10.173991 0.489874 1.232281 -0.719241 -0.035081 0.008453 0.012652 0.038239 -0.006113 -0.008014 0.000279 0.016570 0.002346 -0.011232 -0.003111 0.014342 1.860178 2.320987 -0.139919 -0.173633 1.582272 -0.125607 1.677275 -0.000314 18 H 0.631023 0.772726 12.504279 0.124421 1.028281 0.74088578E+01 0.72605403E+02 1.783432 1.664970 -1.359147 2.233206 0.994157 3.860342 11.429609 0.445447 1.403113 -0.680840 0.013187 0.010498 -0.027005 0.031833 -0.005527 -0.004246 0.001276 0.010746 0.015840 -0.010364 0.000775 0.009589 1.853745 1.705609 0.080996 -0.298314 1.618192 -0.418730 2.237434 -0.000183 19 H 1.277607 9.423573 0.519357 0.127459 1.017135 0.73461116E+01 0.71446996E+02 1.741898 1.638305 -1.213270 2.312171 0.995097 3.652518 10.583224 0.459639 1.370134 -0.688645 0.019587 -0.018755 0.017274 0.032153 -0.004750 -0.003242 -0.007581 0.014408 -0.010427 -0.013567 0.003114 0.010452 1.793283 1.768158 -0.316208 0.238166 1.784146 -0.450115 1.827544 0.000455 20 H 4.746288 4.355269 1.119672 0.344552 0.572059 0.35346021E+01 0.28575792E+02 1.202337 1.152026 -1.151738 2.475027 0.999862 2.317628 6.084052 0.538063 1.408040 -0.685286 -0.014585 -0.013991 -0.018071 0.027112 0.010960 -0.008079 0.020846 0.026813 0.009679 -0.032797 0.015535 0.017262 1.218971 1.323381 0.185240 0.163919 1.164928 0.195595 1.168605 -0.000030 21 H 4.981268 5.180089 2.338633 0.346001 0.538270 0.32685813E+01 0.26174454E+02 1.191530 1.134889 -1.219128 2.438527 0.999858 2.439587 6.586038 0.517618 1.477674 -0.670309 -0.007056 0.012473 0.019722 0.024379 0.012495 -0.004977 0.014289 0.034062 0.006296 -0.029431 0.009351 0.020080 1.216955 1.166670 -0.080121 -0.199178 1.072690 0.224133 1.411505 -0.000389 22 H 2.325681 5.685834 0.093179 0.120729 1.218514 0.93124043E+01 0.94487334E+02 1.838386 1.749324 -1.349854 2.236037 0.994346 3.633565 10.173988 0.489874 1.232281 -0.719241 0.035081 0.008453 -0.012652 0.038239 0.006113 -0.008014 -0.000279 0.016570 0.002346 -0.011232 -0.003111 0.014342 1.860177 2.320986 0.139919 -0.173633 1.582272 0.125607 1.677275 -0.000314 23 H 7.149777 6.199176 2.770921 0.124421 1.028281 0.74088602E+01 0.72605434E+02 1.783432 1.664970 -1.359146 2.233206 0.994157 3.860343 11.429613 0.445447 1.403113 -0.680840 -0.013187 0.010497 0.027005 0.031833 0.005527 -0.004246 -0.001276 0.010746 0.015840 -0.010364 0.000775 0.009589 1.853746 1.705610 -0.080996 -0.298314 1.618193 0.418730 2.237434 -0.000183 24 H 6.503193 3.997123 14.755843 0.127459 1.017134 0.73461087E+01 0.71446958E+02 1.741898 1.638304 -1.213270 2.312171 0.995097 3.652517 10.583219 0.459639 1.370134 -0.688645 -0.019587 -0.018755 -0.017274 0.032153 0.004750 -0.003242 0.007581 0.014409 -0.010427 -0.013567 0.003114 0.010452 1.793282 1.768158 0.316208 0.238166 1.784145 0.450115 1.827544 0.000455 25 C 3.288944 10.160485 7.243194 -0.007064 39.355894 0.43769448E+03 0.10224526E+05 9.965528 6.899102 -0.024701 1.991630 0.999289 27.257549 76.074224 0.642967 0.407798 -1.078469 0.024243 0.018808 0.046366 0.055599 0.004120 -0.010326 -0.003052 0.016132 -0.017970 -0.011055 -0.006014 0.017069 12.568905 11.235486 -0.961393 1.897946 10.173438 7.123259 16.297792 -0.000800 26 C 2.438503 0.101366 8.008176 -0.180027 38.432289 0.47918338E+03 0.11601911E+05 10.014292 7.399877 -0.148552 1.904237 0.999396 31.333145 92.945093 0.590337 0.428527 -1.051239 0.027596 0.000887 0.008365 0.028849 0.000774 0.008407 -0.024661 0.026515 -0.051836 -0.037271 0.012529 0.024741 11.934364 10.322694 -2.004610 -0.401043 10.670301 6.918102 14.810096 0.005585 27 C 2.913132 0.656709 9.197198 -0.013848 38.357676 0.44231879E+03 0.10375607E+05 9.817214 6.960713 0.025320 2.006611 0.999380 27.450498 77.157090 0.635660 0.410774 -1.074863 0.038883 -0.026761 -0.031170 0.056565 0.002516 0.007871 -0.000902 0.018024 0.009925 -0.011344 -0.002203 0.013546 12.111865 12.717773 -3.403653 -1.138512 10.214156 5.947383 13.403667 -0.001744 28 C 4.218750 0.412410 9.606268 -0.237827 37.074917 0.49885697E+03 0.12197754E+05 9.803285 7.568554 -0.116673 1.926133 0.998577 31.364753 93.432980 0.581730 0.430607 -1.050191 -0.020097 0.019865 -0.001621 0.028305 0.029166 0.034711 -0.020371 0.004449 0.025516 -0.056822 0.018014 0.038808 11.151095 13.722427 -3.195402 0.008619 8.895354 3.887573 10.835504 0.005067 29 C 5.079306 10.491064 8.833190 0.351240 28.848643 0.32331542E+03 0.70517419E+04 8.352096 6.130653 -0.014985 2.030357 0.998820 23.701566 65.418493 0.644196 0.435932 -1.053126 0.083877 -0.007086 0.025648 0.087996 -0.022760 0.026029 0.034733 0.091152 -0.022938 -0.072460 0.012044 0.060416 9.736802 12.394900 -1.641908 1.831457 7.015418 3.275877 9.800089 -0.000792 30 C 4.603899 9.941148 7.646612 -0.241332 36.952203 0.49080268E+03 0.11929082E+05 9.708769 7.456662 -0.013908 1.957009 0.999082 31.179165 92.021359 0.593188 0.424828 -1.055776 -0.020567 -0.005655 -0.022267 0.030835 -0.021610 -0.024105 -0.009912 0.019824 -0.099121 -0.047056 0.003464 0.043593 11.035215 11.832842 -0.525038 3.009710 8.389181 4.615222 12.883623 0.005762 31 C 2.813537 9.570304 5.940831 0.652406 24.250611 0.23987073E+03 0.49223466E+04 7.797115 5.551249 -0.206960 2.000116 0.998954 21.779782 60.972402 0.619549 0.481765 -1.013185 -0.020452 -0.035710 -0.060195 0.072918 -0.030588 -0.006076 -0.057576 -0.124496 -0.189015 -0.086389 -0.031253 0.117641 9.467230 10.099123 0.991850 0.791747 6.526888 4.105452 11.775679 0.016909 32 C 2.021452 1.519297 10.035501 0.604913 23.940922 0.25673958E+03 0.53608129E+04 7.713137 5.717371 -0.055563 2.034367 0.999546 22.592624 63.878335 0.614380 0.477454 -1.015081 -0.043874 0.030195 0.041752 0.067675 0.073610 -0.004876 -0.060759 -0.050701 -0.038871 -0.087956 -0.020054 0.108010 9.175872 10.338685 -2.825531 -1.048823 7.235146 3.053212 9.953784 0.020843 33 C 4.491856 4.734035 8.032006 -0.007064 39.355897 0.43769454E+03 0.10224528E+05 9.965529 6.899103 -0.024702 1.991629 0.999289 27.257551 76.074234 0.642967 0.407798 -1.078469 -0.024243 0.018808 -0.046366 0.055599 -0.004120 -0.010326 0.003052 0.016132 -0.017970 -0.011055 -0.006014 0.017070 12.568906 11.235487 0.961393 1.897946 10.173438 -7.123259 16.297792 -0.000801 34 C 5.342297 5.527816 7.267024 -0.180027 38.432293 0.47918345E+03 0.11601913E+05 10.014294 7.399878 -0.148552 1.904236 0.999396 31.333147 92.945108 0.590337 0.428527 -1.051239 -0.027596 0.000887 -0.008365 0.028849 -0.000774 0.008407 0.024661 0.026515 -0.051835 -0.037271 0.012529 0.024741 11.934365 10.322696 2.004611 -0.401043 10.670302 -6.918102 14.810097 0.005585 35 C 4.867668 6.083159 6.078002 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-0.546706 33.610742 0.49348550E+03 0.11600906E+05 8.187265 6.808690 0.502701 2.224653 0.996835 26.968036 69.886289 0.739613 0.352277 -1.145456 -0.017494 -0.037492 0.006209 0.041836 0.013094 0.002194 0.047397 0.037978 -0.136493 -0.074494 0.024062 0.050432 9.186378 13.652248 3.022450 -0.187315 7.072613 -0.613006 6.834274 0.048690 66 O 5.371864 7.290761 4.078173 -0.607318 42.572126 0.67553388E+03 0.17177966E+05 9.656358 8.065264 0.167560 2.094756 0.994028 28.767386 77.542888 0.667053 0.361095 -1.138361 0.010887 -0.041560 0.018481 0.046768 -0.062234 0.009572 0.019531 -0.043756 0.184967 -0.099077 0.031827 0.067250 10.889870 9.458275 -1.211813 1.313038 8.294759 -3.254038 14.916577 0.057773 67 O 4.089588 3.926471 10.201084 -0.601473 39.849312 0.56924134E+03 0.13920751E+05 9.279971 7.401710 0.192113 2.098418 0.996281 28.595716 76.521846 0.693970 0.360910 -1.134244 0.016096 -0.007463 -0.050867 0.053872 0.034447 -0.045811 0.030439 -0.061020 -0.037527 -0.082314 0.027803 0.054510 10.695749 9.721985 2.096694 -4.616950 7.713616 -3.988122 14.651646 0.047319 68 O 6.189315 3.933959 9.466041 -0.578033 37.509943 0.49972749E+03 0.11768866E+05 8.780412 6.807123 0.596056 2.245717 0.998157 27.201012 70.246127 0.747962 0.347716 -1.150731 -0.045435 -0.010280 -0.019253 0.050405 -0.015896 0.015473 0.026267 -0.033675 -0.219704 -0.081791 0.019200 0.062591 10.293517 15.388149 -3.193929 4.074147 6.974779 -2.497768 8.517625 0.050499 69 O 4.791417 1.853675 13.331431 -0.546706 33.610709 0.49348493E+03 0.11600889E+05 8.187259 6.808686 0.502703 2.224654 0.996835 26.968022 69.886239 0.739613 0.352277 -1.145456 0.017494 -0.037492 0.006209 0.041836 -0.013094 -0.002194 0.047397 0.037978 -0.136493 -0.074494 0.024062 0.050432 9.186371 13.652236 -3.022447 0.187314 7.072608 -0.613005 6.834270 0.048690 70 O 6.299336 1.864311 11.715773 -0.607318 42.572107 0.67553350E+03 0.17177953E+05 9.656355 8.065262 0.167560 2.094756 0.994028 28.767378 77.542861 0.667053 0.361095 -1.138361 -0.010887 -0.041560 0.018481 0.046768 0.062234 -0.009572 0.019531 -0.043756 0.184967 -0.099077 0.031827 0.067250 10.889868 9.458272 1.211812 -1.313038 8.294756 -3.254038 14.916574 0.057774 71 O 7.581612 9.352921 2.563484 -0.601473 39.849384 0.56924253E+03 0.13920788E+05 9.279985 7.401720 0.192111 2.098417 0.996281 28.595736 76.521939 0.693969 0.360910 -1.134244 -0.016096 -0.007463 -0.050867 0.053873 -0.034446 0.045811 0.030439 -0.061020 -0.037527 -0.082313 0.027803 0.054510 10.695765 9.722000 -2.096698 4.616958 7.713627 -3.988130 14.651669 0.047318 72 O 5.481885 9.360409 1.828441 -0.578033 37.509994 0.49972823E+03 0.11768889E+05 8.780421 6.807129 0.596055 2.245717 0.998157 27.201027 70.246188 0.747961 0.347717 -1.150731 0.045435 -0.010280 -0.019253 0.050405 0.015896 -0.015473 0.026267 -0.033675 -0.219704 -0.081791 0.019200 0.062591 10.293529 15.388167 3.193933 -4.074152 6.974785 -2.497771 8.517633 0.050498 73 O 2.989383 7.280125 1.943769 -0.546706 33.610738 0.49348543E+03 0.11600904E+05 8.187263 6.808689 0.502702 2.224653 0.996835 26.968035 69.886283 0.739613 0.352277 -1.145456 -0.017494 -0.037492 -0.006209 0.041836 0.013094 -0.002194 -0.047397 0.037978 -0.136493 -0.074494 0.024062 0.050432 9.186377 13.652246 3.022450 0.187315 7.072612 0.613005 6.834273 0.048690 74 O 1.481464 7.290761 3.559427 -0.607318 42.572123 0.67553382E+03 0.17177964E+05 9.656357 8.065263 0.167559 2.094756 0.994028 28.767385 77.542883 0.667053 0.361095 -1.138361 0.010887 -0.041560 -0.018481 0.046769 -0.062234 -0.009572 -0.019531 -0.043756 0.184967 -0.099077 0.031827 0.067250 10.889869 9.458275 -1.211812 -1.313038 8.294758 3.254038 14.916576 0.057773 75 O 0.199188 3.926471 12.711716 -0.601473 39.849321 0.56924150E+03 0.13920756E+05 9.279973 7.401712 0.192112 2.098418 0.996281 28.595718 76.521858 0.693970 0.360910 -1.134244 0.016096 -0.007463 0.050867 0.053873 0.034447 0.045811 -0.030439 -0.061020 -0.037527 -0.082313 0.027803 0.054510 10.695751 9.721987 2.096695 4.616951 7.713617 3.988124 14.651650 0.047319 76 O 2.298915 3.933959 13.446759 -0.578033 37.509939 0.49972743E+03 0.11768865E+05 8.780411 6.807122 0.596057 2.245718 0.998157 27.201011 70.246122 0.747962 0.347716 -1.150731 -0.045434 -0.010280 0.019253 0.050405 -0.015896 -0.015473 -0.026267 -0.033675 -0.219704 -0.081791 0.019200 0.062591 10.293516 15.388147 -3.193929 -4.074146 6.974778 2.497767 8.517623 0.050498 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 20.000767 The total net atomic charge of the unit cell is -0.000005 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= 50892 The rms potential error without charges in kcal/mol is= 3.24266 The rms potential error with partial charges in kcal/mol is= 0.66013 The RRMSE value at monopole order= 0.20358 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.64299 The RRMSE value at monopole order with cloud penetration is= 0.19829 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.41665 The RRMSE value at dipole order= 0.12849 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.40286 The RRMSE value at dipole order with cloud penetration= 0.12424 ****************************************************** 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.