116 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 13.618000 0.000000 0.000000 }, { 0.000000 13.664000 0.000000 }, { 0.000000 -6.003883 15.855330 }] Mn 2.579794 6.577309 10.469909 1.150096 Mn 3.871734 3.391342 3.093692 1.180249 Mn 9.388794 -1.919133 13.313086 1.149829 Mn 10.680734 7.270717 4.833973 1.180419 Mn 11.038206 1.082808 5.385421 1.150036 Mn 9.746266 4.268775 12.761638 1.180361 Mn 4.229206 9.579250 2.542244 1.149889 Mn 2.937266 0.389400 11.021357 1.180259 Ru 7.167017 -2.642290 6.919425 0.993255 Ru 1.059753 10.662636 7.537148 1.018585 Ru 6.836508 4.890578 7.542856 1.020801 Ru 0.358017 -0.359651 1.008240 0.993621 Ru 7.868753 -0.000578 0.390517 1.018484 Ru 0.027508 5.771481 0.384809 1.020713 Ru 6.450983 -3.361593 8.935905 0.993258 Ru 12.558247 -3.002519 8.318182 1.018659 Ru 6.781492 2.769539 8.312474 1.020693 Ru 13.259983 -5.644232 14.847090 0.993575 Ru 5.749247 7.660695 15.464813 1.018429 Ru -0.027508 1.888636 15.470521 1.020842 C 6.912497 8.123991 7.077819 0.816836 C 4.286946 10.761682 7.061964 0.812515 C 13.007914 8.666908 6.275540 0.819283 C 0.717669 8.946915 9.844574 0.821740 C 5.063172 3.178866 6.002828 0.839723 C 8.870765 3.193524 6.335790 0.835248 C 0.103497 2.538067 0.849846 0.816848 C 11.095946 -0.099623 0.865701 0.812522 C 6.198914 1.995151 1.652125 0.819278 C 7.526669 -4.288740 13.938421 0.821803 C 11.872172 7.483193 1.924837 0.839731 C 2.061765 7.468535 1.591875 0.835253 C 6.705503 -0.463874 8.777511 0.816830 C 9.331054 -3.101565 8.793366 0.812516 C 0.610086 -1.006791 9.579790 0.819281 C 12.900331 -1.286798 6.010756 0.821778 C 8.554828 4.481251 9.852502 0.839724 C 4.747235 4.466593 9.519540 0.835241 C 13.514503 5.122050 15.005484 0.816854 C 2.522054 7.759740 14.989629 0.812520 C 7.419086 5.664966 14.203205 0.819277 C 6.091331 11.948857 1.916909 0.821782 C 1.745828 0.176924 13.930493 0.839727 C 11.556235 0.191582 14.263455 0.835266 O 7.233882 9.103721 6.280296 -0.596486 O 6.535278 8.370088 8.297094 -0.547058 O 6.968331 6.949467 6.618015 -0.567885 O 5.257910 11.124295 6.273954 -0.548387 O 4.525261 10.406894 8.287581 -0.572670 O 3.113075 10.768431 6.589475 -0.548396 O 0.614172 9.109477 6.312007 -0.524219 O 12.118658 9.126059 7.087333 -0.583080 O 12.704232 7.802557 5.397154 -0.608934 O 1.596030 9.383129 9.013755 -0.577803 O 13.101878 9.357291 9.774811 -0.519671 O 1.034968 8.113391 10.746743 -0.618211 O 5.515290 4.393803 6.085276 -0.566051 O 4.243369 2.842483 5.108587 -0.623963 O 5.463542 2.278967 6.863772 -0.523893 O 8.402306 4.409516 6.346889 -0.568912 O 8.320598 2.286461 7.085747 -0.567430 O 9.855347 2.910617 5.589004 -0.645402 O 0.424882 1.558337 1.647369 -0.596485 O 13.344278 -3.711913 15.485901 -0.547025 O 0.159331 3.712591 1.309650 -0.567848 O 12.066910 -0.462237 1.653711 -0.548393 O 11.334261 -5.748718 15.495414 -0.572655 O 9.922075 -0.106373 1.338190 -0.548365 O 7.423172 1.552582 1.615658 -0.524210 O 5.309658 1.535999 0.840332 -0.583062 O 5.895232 2.859502 2.530511 -0.608922 O 8.405030 -4.724953 14.769240 -0.577745 O 6.292878 -4.699115 14.008184 -0.519681 O 7.843968 -3.455215 13.036252 -0.618298 O 12.324290 6.268256 1.842389 -0.566055 O 11.052369 7.819575 2.819078 -0.623974 O 12.272542 8.383091 1.063893 -0.523901 O 1.593306 6.252542 1.580776 -0.568907 O 1.511598 8.375597 0.841918 -0.567434 O 3.046347 7.751442 2.338661 -0.645389 O 6.384118 -1.443604 9.575034 -0.596501 O 7.082722 -0.709971 7.558236 -0.547044 O 6.649669 0.710650 9.237315 -0.567885 O 8.360090 -3.464178 9.581376 -0.548354 O 9.092739 -2.746777 7.567749 -0.572667 O 10.504925 -3.108314 9.265855 -0.548392 O 13.003828 -1.449360 9.543323 -0.524219 O 1.499342 -1.465942 8.767997 -0.583074 O 0.913768 -0.142440 10.458176 -0.608919 O 12.021970 -1.723012 6.841575 -0.577791 O 0.516122 -1.697174 6.080519 -0.519682 O 12.583032 -0.453274 5.108587 -0.618249 O 8.102710 3.266314 9.770054 -0.566050 O 9.374631 4.817634 10.746743 -0.623975 O 8.154458 5.381150 8.991558 -0.523896 O 5.215694 3.250601 9.508441 -0.568907 O 5.297402 5.373656 8.769583 -0.567440 O 3.762653 4.749500 10.266326 -0.645395 O 13.193118 6.101780 14.207961 -0.596470 O 0.273722 11.372030 0.369429 -0.547036 O 13.458669 3.947526 14.545680 -0.567851 O 1.551090 8.122354 14.201619 -0.548405 O 2.283739 13.408835 0.359916 -0.572652 O 3.695925 7.766490 14.517140 -0.548401 O 6.194828 6.107535 14.239672 -0.524208 O 8.308342 6.124118 15.014998 -0.583071 O 7.722768 4.800615 13.324819 -0.608932 O 5.212970 12.385070 1.086090 -0.577766 O 7.325122 12.359232 1.847146 -0.519676 O 5.774032 11.115332 2.819078 -0.618258 O 1.293710 1.391861 14.012941 -0.566060 O 2.565631 -0.159458 13.036252 -0.623959 O 1.345458 -0.722974 14.791437 -0.523899 O 12.024694 1.407575 14.274554 -0.568922 O 12.106402 -0.715480 15.013412 -0.567411 O 10.571653 -0.091325 13.516669 -0.645411 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 2.579794 6.577309 10.469909 1.150096 128.228144 0.30305215E+04 0.10781297E+06 20.316839 17.743387 -0.023410 1.849675 0.999573 47.665417 133.590950 0.441942 0.389571 -1.161923 0.021607 -0.001293 0.078038 0.080985 0.134541 -0.017172 -0.062608 0.034940 0.381369 -0.203219 0.040227 0.162992 22.811125 25.225770 -12.898769 -1.718230 27.694728 1.039859 15.512877 4.515037 2 Mn 3.871734 3.391342 3.093692 1.180249 123.647943 0.32712993E+04 0.11893342E+06 20.107132 18.686342 -0.305172 1.764255 0.999187 48.260281 137.900953 0.420884 0.400276 -1.151078 -0.080191 -0.011413 -0.009922 0.081604 0.093774 0.059193 -0.005446 -0.124240 -0.396834 -0.160177 -0.020244 0.180421 21.272495 21.683467 -4.662988 2.787728 16.539765 0.911911 25.594253 4.629129 3 Mn 9.388794 -1.919133 13.313086 1.149829 128.456686 0.30369090E+04 0.10810157E+06 20.344939 17.765799 -0.026150 1.848740 0.999567 47.689891 133.715578 0.441506 0.389735 -1.161753 0.021721 0.001172 -0.077601 0.080593 -0.130020 0.024218 -0.070053 0.031118 0.404357 -0.202443 0.026863 0.175580 22.844633 25.264295 12.922495 1.721447 27.737178 1.042375 15.532426 4.514889 4 Mn 10.680734 7.270717 4.833973 1.180419 123.634763 0.32708157E+04 0.11891122E+06 20.105539 18.684797 -0.305123 1.764284 0.999187 48.258012 137.890935 0.420908 0.400269 -1.151085 -0.080190 0.011428 0.009916 0.081605 -0.093779 -0.059191 -0.005438 -0.124255 -0.396884 -0.160186 -0.020252 0.180438 21.270863 21.682172 4.662815 -2.787097 16.538458 0.911999 25.591959 4.629239 5 Mn 11.038206 1.082808 5.385421 1.150036 128.340117 0.30336266E+04 0.10795335E+06 20.330735 17.754397 -0.024811 1.849208 0.999570 47.676870 133.650805 0.441724 0.389656 -1.161835 -0.021590 0.001286 -0.077739 0.080692 0.131594 -0.019509 -0.065540 0.033229 0.397037 -0.202885 0.034108 0.168777 22.827801 25.245087 -12.910765 -1.719890 27.715944 1.041082 15.522373 4.515065 6 Mn 9.746266 4.268775 12.761638 1.180361 123.638220 0.32709768E+04 0.11891863E+06 20.106002 18.685354 -0.305142 1.764276 0.999187 48.258587 137.893808 0.420898 0.400273 -1.151082 0.080180 0.011408 0.009924 0.081594 0.093782 0.059197 -0.005453 -0.124279 -0.396860 -0.160191 -0.020250 0.180441 21.271244 21.682013 -4.662667 2.787415 16.539034 0.911816 25.592686 4.629195 7 Mn 4.229206 9.579250 2.542244 1.149889 128.385738 0.30349427E+04 0.10801278E+06 20.336337 17.759003 -0.025340 1.849025 0.999568 47.681956 133.676432 0.441635 0.389689 -1.161801 -0.021613 -0.001267 0.077664 0.080625 -0.130836 0.020963 -0.067038 0.032524 0.401027 -0.202775 0.031532 0.171243 22.834271 25.252446 12.915003 1.720471 27.723933 1.041588 15.526433 4.514982 8 Mn 2.937266 0.389400 11.021357 1.180259 123.645170 0.32711866E+04 0.11892808E+06 20.106613 18.685822 -0.305176 1.764249 0.999187 48.260279 137.899370 0.420898 0.400268 -1.151086 0.080197 -0.011434 -0.009913 0.081612 -0.093768 -0.059183 -0.005438 -0.124205 -0.396837 -0.160164 -0.020243 0.180407 21.272016 21.683403 4.662863 -2.787560 16.539011 0.912114 25.593633 4.629150 9 Ru 7.167017 -2.642290 6.919425 0.993255 120.663143 0.26595514E+04 0.89200587E+05 16.341386 13.922870 1.935911 2.301174 0.999020 77.265450 192.960450 0.668138 0.273326 -1.303380 0.128940 0.131833 -0.379097 0.421569 -0.017108 0.046918 0.037572 -0.022175 -0.161674 -0.090698 0.039254 0.051444 19.123524 22.473045 -0.762637 3.246964 22.049356 2.617283 12.848172 1.728620 10 Ru 1.059753 10.662636 7.537148 1.018585 143.027458 0.33067355E+04 0.11625638E+06 18.777383 16.160532 1.998711 2.324234 0.997432 77.407622 193.230850 0.588228 0.296171 -1.286901 0.400384 0.007854 -0.143610 0.425433 0.006892 0.123231 -0.006167 -0.375291 0.294393 -0.277346 0.134964 0.142382 21.345027 23.209835 0.007033 2.549739 19.868306 -0.108763 20.956940 1.307868 11 Ru 6.836508 4.890578 7.542856 1.020801 143.717314 0.32793189E+04 0.11514056E+06 18.998083 16.211764 1.960234 2.313142 0.997304 77.475909 193.756055 0.580435 0.300544 -1.281216 0.004321 0.396203 -0.156246 0.425921 -0.014679 0.009441 0.121524 0.371962 0.314825 -0.277797 0.132363 0.145434 21.759419 20.881829 -0.179287 -0.177632 23.946792 2.058834 20.449636 1.325605 12 Ru 0.358017 -0.359651 1.008240 0.993621 120.645588 0.26590527E+04 0.89179407E+05 16.339752 13.921489 1.936320 2.301324 0.999021 77.260031 192.940177 0.668179 0.273323 -1.303387 0.128942 -0.131831 0.379088 0.421561 0.017129 -0.046985 0.037634 -0.022182 -0.161975 -0.090844 0.039324 0.051520 19.121551 22.470824 0.762711 -3.246862 22.046860 2.617059 12.846968 1.728974 13 Ru 7.868753 -0.000578 0.390517 1.018484 143.032471 0.33069426E+04 0.11626534E+06 18.778290 16.161504 1.998551 2.324178 0.997432 77.408876 193.234605 0.588186 0.296188 -1.286884 0.400373 -0.007846 0.143601 0.425419 -0.006900 -0.123218 -0.006173 -0.375266 0.294312 -0.277318 0.134946 0.142372 21.346016 23.212641 -0.007159 -2.549347 19.868649 -0.109005 20.956760 1.307712 14 Ru 0.027508 5.771481 0.384809 1.020713 143.721888 0.32794930E+04 0.11514824E+06 18.998816 16.212522 1.960156 2.313108 0.997305 77.477389 193.761298 0.580403 0.300556 -1.281203 0.004315 -0.396209 0.156250 0.425927 0.014680 -0.009439 0.121525 0.372000 0.314793 -0.277811 0.132384 0.145428 21.760188 20.882453 0.178877 0.177479 23.947639 2.058439 20.450472 1.325628 15 Ru 6.450983 -3.361593 8.935905 0.993258 120.665916 0.26595902E+04 0.89202236E+05 16.341661 13.922960 1.935840 2.301153 0.999020 77.265759 192.961754 0.668137 0.273325 -1.303380 -0.128943 -0.131830 0.379096 0.421568 -0.017113 0.046916 0.037572 -0.022170 -0.161632 -0.090690 0.039252 0.051437 19.123999 22.473540 -0.762743 3.247231 22.049994 2.617520 12.848465 1.728623 16 Ru 12.558247 -3.002519 8.318182 1.018659 143.024612 0.33067105E+04 0.11625517E+06 18.777101 16.160481 1.998746 2.324253 0.997432 77.406507 193.227174 0.588229 0.296172 -1.286902 -0.400375 -0.007857 0.143610 0.425424 0.006894 0.123226 -0.006175 -0.375301 0.294382 -0.277347 0.134957 0.142390 21.344556 23.209990 0.006779 2.549177 19.867535 -0.108621 20.956144 1.307881 17 Ru 6.781492 2.769539 8.312474 1.020693 143.720581 0.32794625E+04 0.11514701E+06 18.998657 16.212408 1.960149 2.313104 0.997305 77.477677 193.762456 0.580407 0.300555 -1.281203 -0.004321 -0.396210 0.156251 0.425928 -0.014678 0.009439 0.121521 0.371981 0.314815 -0.277803 0.132372 0.145431 21.759925 20.882093 -0.179221 -0.177413 23.947581 2.058550 20.450102 1.325549 18 Ru 13.259983 -5.644232 14.847090 0.993575 120.638443 0.26589016E+04 0.89172951E+05 16.338963 13.920997 1.936424 2.301350 0.999021 77.259650 192.936874 0.668199 0.273319 -1.303393 -0.128946 0.131838 -0.379098 0.421572 0.017114 -0.046980 0.037626 -0.022189 -0.162010 -0.090839 0.039318 0.051521 19.120456 22.469603 0.762546 -3.246323 22.045535 2.616695 12.846229 1.728978 19 Ru 5.749247 7.660695 15.464813 1.018429 143.033581 0.33069369E+04 0.11626519E+06 18.778556 16.161612 1.998561 2.324174 0.997432 77.409673 193.237203 0.588176 0.296193 -1.286878 -0.400381 0.007848 -0.143606 0.425428 -0.006896 -0.123218 -0.006166 -0.375267 0.294325 -0.277320 0.134953 0.142367 21.346445 23.213387 -0.007422 -2.549091 19.868915 -0.108886 20.957032 1.307698 20 Ru -0.027508 1.888636 15.470521 1.020842 143.717996 0.32793140E+04 0.11514025E+06 18.998163 16.211758 1.960260 2.313153 0.997304 77.475336 193.753960 0.580435 0.300544 -1.281217 -0.004319 0.396200 -0.156247 0.425918 0.014677 -0.009441 0.121525 0.371984 0.314803 -0.277805 0.132374 0.145431 21.759612 20.882286 0.179088 0.177939 23.946506 2.058713 20.450043 1.325685 21 C 6.912497 8.123991 7.077819 0.816836 19.945648 0.20803262E+03 0.41506832E+04 6.956001 5.249066 0.089916 2.098271 0.999853 21.037574 59.511828 0.618093 0.496665 -0.997992 -0.009048 -0.008280 -0.005516 0.013448 0.000653 0.051291 -0.029041 0.166869 -0.040755 -0.090373 -0.021513 0.111886 8.112477 4.344585 0.054396 -0.930431 13.227998 0.731114 6.764848 0.003913 22 C 4.286946 10.761682 7.061964 0.812515 19.718888 0.20688169E+03 0.41116500E+04 6.845874 5.200210 0.160198 2.122679 0.999772 20.825963 58.317601 0.628726 0.490175 -1.003800 -0.011503 0.007090 -0.002441 0.013731 -0.013979 -0.027361 0.028094 -0.180384 -0.059385 -0.090881 -0.017545 0.108427 7.950381 12.702956 0.347904 0.768938 4.232908 -0.906670 6.915280 0.003260 23 C 13.007914 8.666908 6.275540 0.819283 19.660377 0.21049010E+03 0.41938005E+04 6.792788 5.231235 0.062798 2.084746 0.999748 20.845485 58.096425 0.630554 0.487538 -1.006997 0.009177 -0.023938 -0.026676 0.036998 -0.053975 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72.930260 0.703146 0.360780 -1.137758 -0.002196 -0.018531 0.011203 0.021765 0.019616 -0.013336 0.052348 -0.001827 0.032256 -0.060084 0.003910 0.056175 8.680262 5.900882 0.597299 1.190978 11.037801 2.187530 9.102104 0.037727 101 O 13.458669 3.947526 14.545680 -0.567851 44.349628 0.54054607E+03 0.13039728E+05 10.138081 7.278136 0.183915 2.114094 0.996290 27.735645 73.541138 0.690926 0.367484 -1.129954 0.030719 -0.012139 0.023232 0.040383 0.003438 -0.040779 -0.001099 -0.098847 -0.199847 -0.089332 0.006434 0.082899 12.775556 6.282803 0.336403 0.280704 24.806990 1.872833 7.236876 0.015082 102 O 1.551090 8.122354 14.201619 -0.548405 34.789301 0.53749928E+03 0.12913081E+05 8.452632 7.163262 0.400105 2.165311 0.999306 27.723601 72.715601 0.712163 0.357993 -1.140439 0.008002 0.017065 -0.009034 0.020901 -0.003411 0.030519 0.005823 0.052126 -0.194082 -0.072373 0.006745 0.065628 9.493250 14.275887 -1.162705 1.637463 6.044579 -0.919651 8.159283 0.043034 103 O 2.283739 13.408835 0.359916 -0.572652 35.027705 0.58894576E+03 0.14500109E+05 8.526078 7.563469 0.278149 2.117986 0.998946 28.476547 76.021760 0.682986 0.364249 -1.133631 0.018467 -0.005351 0.004929 0.019849 0.017184 -0.051760 0.000696 0.003778 0.013930 -0.053212 -0.002907 0.056119 9.212526 11.887224 0.611314 -2.316291 6.107549 -1.199572 9.642805 0.041504 104 O 3.695925 7.766490 14.517140 -0.548401 40.641375 0.50300493E+03 0.11876606E+05 9.452865 6.944868 0.394462 2.193546 0.997183 26.874053 69.705284 0.721438 0.359573 -1.140052 0.011594 0.010939 0.021989 0.027159 0.001246 0.000214 0.013168 0.072260 -0.225926 -0.077503 0.003696 0.073807 11.710206 22.254837 -0.038305 -1.855745 5.675940 -0.101198 7.199843 0.019144 105 O 6.194828 6.107535 14.239672 -0.524208 31.302239 0.48930524E+03 0.11492697E+05 7.862694 6.831242 0.341084 2.158195 0.999102 27.142452 70.598388 0.729144 0.357644 -1.139695 -0.015405 -0.002139 -0.019987 0.025326 -0.057078 -0.055156 0.006600 -0.027223 -0.052840 -0.079683 -0.004875 0.084558 8.499313 11.155626 -2.883176 -1.481210 7.544651 1.908319 6.797661 0.036187 106 O 8.308342 6.124118 15.014998 -0.583071 34.544286 0.57051757E+03 0.13938966E+05 8.378154 7.395287 0.314211 2.119103 0.999563 28.666844 76.303744 0.697385 0.359478 -1.137067 0.007680 0.021171 0.029195 0.036872 0.066410 0.040949 -0.001347 -0.077004 0.124901 -0.106541 0.034344 0.072197 8.916547 8.660686 0.898784 2.100096 8.302049 3.517327 9.786908 0.035717 107 O 7.722768 4.800615 13.324819 -0.608932 33.342977 0.45647554E+03 0.10499621E+05 8.038706 6.425413 0.703985 2.267322 0.998911 27.470132 69.890075 0.785116 0.339169 -1.159024 -0.093216 0.028908 -0.018274 0.099291 -0.001674 -0.026491 0.016269 -0.029678 0.093457 -0.040698 -0.005633 0.046331 9.141576 7.042003 -2.459849 -2.483690 9.550638 5.162823 10.832088 0.027123 108 O 5.212970 12.385070 1.086090 -0.577766 36.251065 0.59709155E+03 0.14752772E+05 8.680217 7.591130 0.225670 2.092526 0.999455 28.719845 76.833238 0.684968 0.361912 -1.135338 -0.023631 0.038631 -0.007053 0.045832 -0.055371 0.028199 -0.004478 -0.049460 0.180602 -0.093726 0.021914 0.071812 9.303698 9.147143 -0.831035 1.997616 8.455004 -3.694874 10.308948 0.035710 109 O 7.325122 12.359232 1.847146 -0.519676 33.043198 0.50321594E+03 0.11912546E+05 8.221840 6.965573 0.314873 2.152504 0.998808 27.205169 71.234725 0.715592 0.361568 -1.135636 0.022755 0.000066 0.016423 0.028062 0.043590 -0.070884 -0.001326 0.000970 -0.042978 -0.084067 -0.000157 0.084225 9.174211 12.413322 3.261803 -1.973293 7.539112 -2.078796 7.570199 0.029103 110 O 5.774032 11.115332 2.819078 -0.618258 38.119933 0.50666820E+03 0.11952875E+05 8.846887 6.802945 0.630565 2.238839 0.998281 27.889804 71.681275 0.757977 0.342532 -1.157058 0.053586 0.078591 0.047173 0.106176 0.024724 -0.024919 -0.010847 -0.063777 0.046644 -0.054233 0.008617 0.045615 10.444957 7.948843 3.634470 -2.357010 11.666581 -5.505888 11.719448 -0.001949 111 O 1.293710 1.391861 14.012941 -0.566060 34.499731 0.55191802E+03 0.13382555E+05 8.437634 7.303785 0.289948 2.122831 0.999212 28.279832 75.158688 0.696930 0.362454 -1.133938 -0.014306 0.027003 0.001570 0.030598 -0.049066 0.021705 0.062778 0.001375 -0.102319 -0.095641 0.018975 0.076666 9.215761 7.607403 -2.915681 -2.356806 11.807777 2.342966 8.232103 0.035518 112 O 2.565631 -0.159458 13.036252 -0.623959 34.238841 0.45059990E+03 0.10328176E+05 8.164914 6.353384 0.632772 2.243371 0.998522 27.492310 69.762498 0.795469 0.335931 -1.162120 -0.028987 -0.044982 0.067468 0.086114 -0.007995 0.004736 0.019738 0.045582 0.077447 -0.043022 0.011165 0.031856 9.481257 8.805664 -1.360649 -5.282948 5.784851 1.667044 13.853254 0.040737 113 O 1.345458 -0.722974 14.791437 -0.523899 32.011057 0.50838927E+03 0.12045912E+05 7.978286 6.970556 0.406651 2.181979 0.999065 27.106764 70.627062 0.721262 0.358401 -1.140018 -0.001532 -0.032910 -0.007663 0.033825 0.038418 -0.037673 -0.014794 0.062303 0.126891 -0.070693 -0.005617 0.076311 8.577184 7.021016 0.859435 -2.960123 8.451089 -2.381817 10.259447 0.036480 114 O 12.024694 1.407575 14.274554 -0.568922 38.620737 0.60554822E+03 0.15042997E+05 9.189277 7.702101 0.151838 2.072182 0.999069 28.855336 77.887475 0.671150 0.367368 -1.128950 0.023194 -0.004245 -0.006208 0.024383 0.082114 -0.019140 0.069619 0.030417 -0.011451 -0.120196 0.023182 0.097014 10.303870 9.453713 3.812700 2.305744 13.988153 1.530197 7.469746 0.031566 115 O 12.106402 -0.715480 15.013412 -0.567411 34.552519 0.57082270E+03 0.13936661E+05 8.389274 7.395134 0.279892 2.116051 0.999420 28.338878 75.199301 0.698275 0.359271 -1.138179 0.028480 -0.019335 0.011893 0.036420 -0.061590 0.012543 -0.026242 0.057016 0.156151 -0.095541 0.022513 0.073028 8.914438 8.985568 -1.168699 3.418200 9.093915 -1.776077 8.663830 0.034375 116 O 10.571653 -0.091325 13.516669 -0.645411 37.367190 0.49776735E+03 0.11700433E+05 8.712690 6.712506 0.616973 2.223287 0.998799 28.284760 72.756716 0.767638 0.339449 -1.158739 0.058741 0.052169 -0.013507 0.079715 0.026823 0.011395 0.031448 0.060482 0.059856 -0.059116 0.008815 0.050302 10.157903 12.912898 3.954844 5.169911 8.566844 2.279292 8.993967 0.001184 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 56.176229 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= 137832 The rms potential error without charges in kcal/mol is= 10.32866 The rms potential error with partial charges in kcal/mol is= 3.33560 The RRMSE value at monopole order= 0.32295 The rms potential error with partial charges and cloud penetration in kcal/mol is= 3.31949 The RRMSE value at monopole order with cloud penetration is= 0.32139 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.82471 The RRMSE value at dipole order= 0.07985 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.82186 The RRMSE value at dipole order with cloud penetration= 0.07957 ****************************************************** 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.