112 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 12.699200 0.000000 0.000000 }, { 0.355136 12.694233 0.000000 }, { 5.962487 5.798012 10.478806 }] Mn 6.349600 0.000000 0.000000 1.081336 Mn 3.158811 9.246123 5.239403 1.081309 Mn 5.612672 10.269964 2.619701 1.074335 Mn 13.404151 8.222281 7.859104 1.074389 H 14.395326 15.084935 8.071824 0.102844 H 15.152724 13.156549 7.069003 0.093099 H 14.341954 11.106086 10.406502 0.113333 H 7.667720 7.248745 0.950428 0.122087 H 3.341941 10.251577 0.066016 0.141916 H 7.108735 16.443516 10.004116 0.132893 H 1.166289 1.672529 0.955667 0.133880 H 3.368300 1.227939 1.409399 0.129193 H 6.516463 7.423409 7.646385 0.102842 H 8.422913 6.612379 8.649206 0.093099 H 10.495248 7.365491 5.311707 0.113335 H 8.575239 8.131230 4.288975 0.122088 H 5.694554 12.539292 5.173387 0.141922 H 5.362183 14.745144 5.714093 0.132887 H 14.331089 14.474178 4.283736 0.133878 H 14.713925 12.260596 3.830004 0.129193 H 4.621497 3.407310 2.406982 0.102845 H 3.864099 5.335696 3.409803 0.093099 H 4.674869 7.386159 0.072304 0.113333 H 11.349103 11.243500 9.528378 0.122089 H 15.674882 8.240668 10.412790 0.141921 H 11.908088 2.048729 0.474690 0.132894 H 17.850534 16.819716 9.523139 0.133885 H 15.648523 17.264306 9.069407 0.129197 H 12.500360 11.068836 2.832421 0.102842 H 10.593910 11.879866 1.829600 0.093099 H 8.521575 11.126754 5.167099 0.113335 H 10.441584 10.361015 6.189831 0.122090 H 13.322269 5.952953 5.305419 0.141927 H 13.654640 3.747101 4.764713 0.132888 H 4.685734 4.018067 6.195070 0.133883 H 4.302898 6.231649 6.648802 0.129197 C 7.382821 9.708961 0.011527 0.603361 C 13.908106 14.269089 9.844838 -0.024380 C 14.379852 14.284497 8.545466 -0.127506 C 14.830632 13.127366 7.940839 -0.122724 C 14.803663 11.920339 8.625105 -0.020606 C 14.352348 11.906523 9.932860 -0.103407 C 7.955090 7.270590 0.066016 -0.103829 C 15.176456 10.643657 7.923025 0.609174 C 2.964717 11.082600 0.244156 -0.001087 C 7.612989 17.119094 10.399167 -0.164349 C 1.062940 12.557359 0.174996 0.075960 C 1.518210 0.834188 0.759713 -0.174672 C 2.829505 0.560760 1.047881 -0.028286 C 6.123953 8.484819 5.227876 0.603360 C 7.345614 7.887624 5.873371 -0.024376 C 7.317020 7.416493 7.172743 -0.127501 C 8.461092 6.933530 7.777370 -0.122724 C 9.668401 6.926733 7.093104 -0.020616 C 9.694833 7.377485 5.785349 -0.103415 C 8.545367 7.844584 5.173387 -0.103832 C 10.934159 6.518383 7.795184 0.609170 C 4.874404 12.939609 4.995247 -0.001089 C 4.672768 14.259980 5.319042 -0.164343 C 3.453406 14.881884 5.064407 0.075955 C 15.159261 14.098951 4.479690 -0.174666 C 2.696711 12.780522 4.191522 -0.028285 C 5.671515 2.985272 -0.011527 0.603367 C 5.108717 4.223156 0.633968 -0.024384 C 4.636971 4.207748 1.933340 -0.127503 C 4.186191 5.364879 2.537967 -0.122726 C 4.213160 6.571906 1.853701 -0.020603 C 4.664475 6.585722 0.545946 -0.103402 C 11.061733 11.221655 10.412790 -0.103830 C 3.840367 7.848588 2.555781 0.609170 C 16.052106 7.409645 10.234650 -0.001083 C 11.403834 1.373151 0.079639 -0.164347 C 17.953883 5.934886 10.303810 0.075968 C 17.498613 17.658057 9.719093 -0.174670 C 15.832182 5.237252 9.430925 -0.028281 C 12.892870 10.007426 5.250930 0.603366 C 11.671209 10.604621 4.605435 -0.024380 C 11.699803 11.075752 3.306063 -0.127499 C 10.555731 11.558715 2.701436 -0.122727 C 9.348422 11.565512 3.385702 -0.020613 C 9.321990 11.114760 4.693457 -0.103411 C 10.471456 10.647661 5.305419 -0.103834 C 8.082664 11.973862 2.683622 0.609165 C 14.142419 5.552636 5.483559 -0.001085 C 14.344055 4.232265 5.159764 -0.164341 C 15.563417 3.610361 5.414399 0.075963 C 3.857562 4.393294 5.999116 -0.174666 C 3.620912 5.711723 6.287284 -0.028281 N 3.700852 12.042443 0.815251 0.353220 N 3.894351 12.230604 4.424152 0.353222 N 15.315971 6.449802 9.663555 0.353222 N 15.122472 6.261641 6.054654 0.353225 O 7.031877 9.594423 1.211350 -0.567586 O 13.278504 16.543286 9.793492 -0.570597 O 14.923100 9.565715 8.527652 -0.602430 O 15.698678 10.730871 6.789218 -0.566588 O 4.972545 11.799659 1.148477 -0.510770 O 6.248261 8.832423 4.028053 -0.567587 O 5.089914 8.580577 5.924717 -0.570606 O 12.018764 6.741496 7.190557 -0.602428 O 10.832375 5.998804 8.928991 -0.566577 O 4.101477 10.952619 4.090926 -0.510767 O 11.984946 8.897822 9.267456 -0.567588 O 5.738319 1.948959 0.685314 -0.570588 O 4.093723 8.926530 1.951154 -0.602430 O 3.318145 7.761374 3.689588 -0.566597 O 14.044278 6.692586 9.330329 -0.510779 O 12.768562 9.659822 6.450753 -0.567589 O 13.926909 9.911668 4.554089 -0.570595 O 6.998059 11.750749 3.288249 -0.602428 O 8.184448 12.493441 1.549815 -0.566585 O 14.915346 7.539626 6.387880 -0.510778 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 6.349600 0.000000 0.000000 1.081336 121.650370 0.25925492E+04 0.90197265E+05 21.204700 17.578335 0.063435 1.824918 0.999294 53.030056 155.227148 0.393895 0.446951 -1.104075 0.000001 -0.000002 0.000001 0.000002 0.013264 -0.021958 0.005387 0.028851 0.088159 -0.037180 -0.003907 0.041087 25.959647 26.804007 -3.140546 2.317341 29.008700 -7.161181 22.066234 4.574518 2 Mn 3.158811 9.246123 5.239403 1.081309 121.651164 0.25925616E+04 0.90198025E+05 21.204917 17.578464 0.063418 1.824901 0.999294 53.031860 155.233963 0.393889 0.446955 -1.104070 0.000002 -0.000000 -0.000001 0.000002 0.014054 0.004788 -0.022106 -0.027343 0.088176 -0.037198 -0.003899 0.041097 25.959965 28.831838 -3.197368 -7.093666 26.981620 2.516788 22.066438 4.575435 3 Mn 5.612672 10.269964 2.619701 1.074335 111.489035 0.23074022E+04 0.78423904E+05 20.358065 16.872506 0.069239 1.816077 0.999990 53.885613 158.871416 0.389506 0.462666 -1.088271 0.032184 -0.033089 -0.000004 0.046159 -0.020137 0.021784 0.021186 -0.001128 -0.071409 -0.047391 0.015345 0.032046 24.397438 23.598288 0.338235 -3.972563 23.579323 -3.862972 26.014703 4.535753 4 Mn 13.404151 8.222281 7.859104 1.074389 111.487997 0.23073712E+04 0.78422473E+05 20.357832 16.872308 0.069260 1.816089 0.999990 53.885001 158.868484 0.389511 0.462661 -1.088276 -0.032182 0.033088 0.000004 0.046158 -0.020135 0.021782 0.021184 -0.001128 -0.071409 -0.047387 0.015343 0.032045 24.397165 23.598028 0.338205 -3.972496 23.579056 -3.862898 26.014412 4.535918 5 H 14.395326 15.084935 8.071824 0.102844 1.146122 0.84589757E+01 0.84354809E+02 1.807527 1.697825 -1.203779 2.297568 0.995473 3.714708 10.540207 0.480634 1.277907 -0.707963 -0.002489 0.029793 -0.018551 0.035185 0.000303 -0.002440 -0.005107 -0.015593 0.013786 -0.010507 0.000160 0.010347 1.850350 1.398881 0.073974 -0.141038 2.356078 -0.337446 1.796090 0.000029 6 H 15.152724 13.156549 7.069003 0.093099 1.122699 0.80987079E+01 0.80676776E+02 1.832421 1.694977 -1.516690 2.136484 0.992119 4.074289 11.931147 0.462200 1.330281 -0.694039 0.009926 -0.000840 -0.029967 0.031579 -0.001998 -0.006409 -0.001501 -0.010472 0.014583 -0.010797 0.003156 0.007641 1.905671 1.516924 0.010567 -0.494193 1.628154 -0.008508 2.571935 0.000086 7 H 14.341954 11.106086 10.406502 0.113333 1.134059 0.83846853E+01 0.82470613E+02 1.732891 1.645969 -0.967861 2.418061 0.998395 3.374933 9.157903 0.513932 1.211679 -0.725789 -0.004043 -0.032663 0.021687 0.039415 -0.002355 -0.004933 -0.011005 -0.017467 0.027387 -0.015661 -0.002456 0.018117 1.757946 1.405558 -0.032182 -0.067423 2.240254 -0.281120 1.628028 -0.000152 8 H 7.667720 7.248745 0.950428 0.122087 1.052915 0.76710470E+01 0.74404513E+02 1.701568 1.614212 -0.987345 2.417582 0.998225 3.394644 9.397634 0.495751 1.273789 -0.710874 -0.012084 -0.003758 0.038899 0.040906 -0.001072 -0.005521 -0.008682 -0.013501 0.042642 -0.015460 -0.003444 0.018904 1.736319 1.469480 -0.018020 -0.316271 1.512351 0.095502 2.227127 -0.000149 9 H 3.341941 10.251577 0.066016 0.141916 1.041251 0.72856323E+01 0.69398140E+02 1.665603 1.554393 -0.929938 2.462353 0.999261 3.170804 8.551768 0.517058 1.243615 -0.718891 0.014878 -0.045132 -0.012099 0.049037 0.000633 0.001035 0.016429 -0.004806 -0.038536 -0.021705 0.003954 0.017751 1.722292 1.620660 -0.436841 0.013142 2.175781 0.023844 1.370436 0.000011 10 H 7.108735 16.443516 10.004116 0.132893 0.961518 0.67242605E+01 0.61914204E+02 1.489528 1.425442 -0.791601 2.516000 0.999772 2.996131 7.592519 0.587049 1.133146 -0.746092 -0.019758 -0.028684 -0.013967 0.037526 0.000086 0.005000 0.008322 -0.009062 -0.035985 -0.016018 0.002508 0.013510 1.504489 1.665350 0.217725 0.231464 1.510376 0.174226 1.337741 -0.000149 11 H 1.166289 1.672529 0.955667 0.133880 0.984945 0.72006448E+01 0.68221557E+02 1.588042 1.536054 -0.807348 2.511934 0.999705 3.139483 8.377778 0.526118 1.228777 -0.722807 -0.013238 0.033795 0.005428 0.036699 -0.002190 0.002668 0.007304 -0.008210 -0.034911 -0.014509 0.002176 0.012333 1.587408 1.625362 -0.207088 0.038578 1.755950 0.128512 1.380913 -0.000152 12 H 3.368300 1.227939 1.409399 0.129193 0.952071 0.67537608E+01 0.64611535E+02 1.697764 1.593102 -1.245380 2.303706 0.994981 3.640341 10.617156 0.454327 1.409201 -0.680733 0.022947 0.037505 0.013364 0.045954 -0.003230 0.009996 0.008106 -0.014864 -0.030886 -0.019345 0.004183 0.015161 1.767559 1.845513 0.465250 0.201541 1.892442 0.250172 1.564721 0.000079 13 H 6.516463 7.423409 7.646385 0.102842 1.146139 0.84591214E+01 0.84356558E+02 1.807537 1.697833 -1.203806 2.297553 0.995473 3.714734 10.540272 0.480636 1.277898 -0.707965 -0.029711 0.003321 0.018551 0.035184 -0.000132 -0.005173 -0.002297 0.015601 0.013787 -0.010507 0.000160 0.010347 1.850360 2.359481 0.047101 -0.341262 1.395500 -0.131548 1.796100 0.000029 14 H 8.422913 6.612379 8.649206 0.093099 1.122681 0.80985452E+01 0.80674771E+02 1.832406 1.694964 -1.516674 2.136494 0.992119 4.074247 11.931006 0.462200 1.330287 -0.694038 0.000562 -0.009947 0.029967 0.031580 -0.002288 -0.001679 -0.006365 0.010232 0.014583 -0.010797 0.003156 0.007641 1.905654 1.628644 0.007441 -0.022325 1.516410 -0.493756 2.571909 0.000086 15 H 10.495248 7.365491 5.311707 0.113335 1.134048 0.83846022E+01 0.82469692E+02 1.732889 1.645968 -0.967842 2.418071 0.998395 3.374925 9.157912 0.513928 1.211691 -0.725787 0.032763 0.003127 -0.021687 0.039415 -0.002840 -0.011139 -0.004623 0.017177 0.027388 -0.015662 -0.002456 0.018118 1.757945 2.237799 -0.055465 -0.282893 1.408010 -0.059536 1.628027 -0.000152 16 H 8.575239 8.131230 4.288975 0.122088 1.052915 0.76710481E+01 0.74404547E+02 1.701568 1.614213 -0.987343 2.417583 0.998225 3.394649 9.397658 0.495750 1.273791 -0.710874 0.004094 0.011974 -0.038899 0.040906 -0.001448 -0.008833 -0.005276 0.013361 0.042641 -0.015460 -0.003444 0.018904 1.736320 1.511312 -0.019191 0.086621 1.470522 -0.318817 2.227126 -0.000149 17 H 5.694554 12.539292 5.173387 0.141922 1.041238 0.72855276E+01 0.69396861E+02 1.665585 1.554379 -0.929933 2.462357 0.999262 3.170783 8.551681 0.517063 1.243610 -0.718892 0.044698 -0.016134 0.012099 0.049037 0.000497 0.016452 0.000575 0.004870 -0.038535 -0.021705 0.003954 0.017751 1.722274 2.150897 -0.451667 0.024201 1.645500 0.012470 1.370424 0.000010 18 H 5.362183 14.745144 5.714093 0.132887 0.961539 0.67244596E+01 0.61916638E+02 1.489567 1.425477 -0.791613 2.515995 0.999772 2.996166 7.592702 0.587032 1.133168 -0.746086 0.029226 0.018948 0.013967 0.037526 -0.000168 0.008459 0.004766 0.009056 -0.035984 -0.016019 0.002509 0.013510 1.504529 1.522711 0.221727 0.180638 1.653103 0.226511 1.337773 -0.000149 19 H 14.331089 14.474178 4.283736 0.133878 0.984948 0.72006826E+01 0.68222091E+02 1.588055 1.536066 -0.807347 2.511936 0.999705 3.139493 8.377850 0.526111 1.228789 -0.722805 -0.033412 0.014178 -0.005428 0.036699 -0.002416 0.007376 0.002463 0.007952 -0.034911 -0.014509 0.002177 0.012333 1.587422 1.744285 -0.210418 0.129542 1.637056 0.034970 1.380923 -0.000152 20 H 14.713925 12.260596 3.830004 0.129193 0.952071 0.67537656E+01 0.64611623E+02 1.697767 1.593105 -1.245394 2.303700 0.994981 3.640349 10.617199 0.454325 1.409206 -0.680733 -0.038133 -0.021889 -0.013364 0.045955 -0.003641 0.008382 0.009765 0.014481 -0.030886 -0.019345 0.004183 0.015162 1.767562 1.918420 0.463212 0.255711 1.819543 0.194466 1.564724 0.000079 21 H 4.621497 3.407310 2.406982 0.102845 1.146116 0.84589222E+01 0.84354130E+02 1.807520 1.697819 -1.203771 2.297572 0.995473 3.714694 10.540153 0.480635 1.277906 -0.707964 0.002489 -0.029793 0.018552 0.035185 0.000303 -0.002440 -0.005107 -0.015593 0.013785 -0.010508 0.000160 0.010347 1.850343 1.398877 0.073974 -0.141038 2.356067 -0.337444 1.796083 0.000028 22 H 3.864099 5.335696 3.409803 0.093099 1.122696 0.80986808E+01 0.80676432E+02 1.832418 1.694974 -1.516685 2.136486 0.992119 4.074281 11.931115 0.462201 1.330280 -0.694039 -0.009926 0.000841 0.029967 0.031579 -0.001998 -0.006409 -0.001501 -0.010472 0.014583 -0.010797 0.003156 0.007641 1.905668 1.516922 0.010567 -0.494192 1.628151 -0.008508 2.571930 0.000086 23 H 4.674869 7.386159 0.072304 0.113333 1.134048 0.83845764E+01 0.82469202E+02 1.732874 1.645953 -0.967861 2.418063 0.998395 3.374909 9.157793 0.513937 1.211672 -0.725791 0.004043 0.032663 -0.021687 0.039415 -0.002355 -0.004932 -0.011005 -0.017467 0.027387 -0.015661 -0.002456 0.018117 1.757929 1.405545 -0.032181 -0.067422 2.240230 -0.281117 1.628012 -0.000154 24 H 11.349103 11.243500 9.528378 0.122089 1.052923 0.76711167E+01 0.74405315E+02 1.701570 1.614214 -0.987347 2.417579 0.998225 3.394657 9.397660 0.495753 1.273782 -0.710876 0.012084 0.003758 -0.038899 0.040906 -0.001072 -0.005521 -0.008682 -0.013502 0.042641 -0.015460 -0.003444 0.018904 1.736322 1.469482 -0.018020 -0.316272 1.512353 0.095502 2.227130 -0.000148 25 H 15.674882 8.240668 10.412790 0.141921 1.041253 0.72856540E+01 0.69398441E+02 1.665608 1.554398 -0.929933 2.462355 0.999261 3.170811 8.551810 0.517056 1.243619 -0.718890 -0.014878 0.045131 0.012100 0.049037 0.000633 0.001035 0.016429 -0.004807 -0.038536 -0.021705 0.003954 0.017751 1.722298 1.620665 -0.436843 0.013143 2.175789 0.023844 1.370440 0.000013 26 H 11.908088 2.048729 0.474690 0.132894 0.961523 0.67243108E+01 0.61914840E+02 1.489540 1.425453 -0.791605 2.515999 0.999772 2.996139 7.592573 0.587043 1.133154 -0.746090 0.019758 0.028683 0.013967 0.037526 0.000086 0.005001 0.008322 -0.009062 -0.035984 -0.016018 0.002508 0.013510 1.504501 1.665364 0.217728 0.231467 1.510388 0.174228 1.337751 -0.000146 27 H 17.850534 16.819716 9.523139 0.133885 0.984940 0.72005975E+01 0.68220986E+02 1.588035 1.536048 -0.807346 2.511936 0.999705 3.139472 8.377737 0.526120 1.228775 -0.722808 0.013239 -0.033795 -0.005428 0.036699 -0.002190 0.002668 0.007304 -0.008211 -0.034911 -0.014509 0.002176 0.012333 1.587401 1.625354 -0.207087 0.038578 1.755942 0.128511 1.380908 -0.000154 28 H 15.648523 17.264306 9.069407 0.129197 0.952069 0.67537430E+01 0.64611321E+02 1.697760 1.593100 -1.245378 2.303707 0.994981 3.640335 10.617134 0.454328 1.409200 -0.680734 -0.022947 -0.037506 -0.013363 0.045954 -0.003230 0.009996 0.008106 -0.014865 -0.030885 -0.019345 0.004183 0.015161 1.767555 1.845510 0.465249 0.201540 1.892439 0.250172 1.564718 0.000080 29 H 12.500360 11.068836 2.832421 0.102842 1.146131 0.84590520E+01 0.84355687E+02 1.807530 1.697827 -1.203796 2.297559 0.995473 3.714717 10.540210 0.480637 1.277898 -0.707965 0.029712 -0.003320 -0.018551 0.035185 -0.000133 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3.394664 9.397692 0.495752 1.273784 -0.710875 -0.004095 -0.011974 0.038898 0.040905 -0.001448 -0.008834 -0.005276 0.013361 0.042640 -0.015460 -0.003444 0.018904 1.736324 1.511315 -0.019191 0.086621 1.470525 -0.318818 2.227132 -0.000148 33 H 13.322269 5.952953 5.305419 0.141927 1.041241 0.72855595E+01 0.69397282E+02 1.665591 1.554384 -0.929929 2.462358 0.999262 3.170792 8.551729 0.517060 1.243613 -0.718891 -0.044698 0.016134 -0.012099 0.049037 0.000497 0.016452 0.000575 0.004870 -0.038535 -0.021705 0.003954 0.017751 1.722280 2.150906 -0.451670 0.024201 1.645507 0.012471 1.370428 0.000013 34 H 13.654640 3.747101 4.764713 0.132888 0.961544 0.67245041E+01 0.61917209E+02 1.489578 1.425487 -0.791617 2.515994 0.999772 2.996173 7.592753 0.587026 1.133177 -0.746084 -0.029225 -0.018948 -0.013967 0.037526 -0.000168 0.008459 0.004766 0.009056 -0.035984 -0.016018 0.002509 0.013510 1.504540 1.522722 0.221729 0.180640 1.653116 0.226514 1.337783 -0.000146 35 H 4.685734 4.018067 6.195070 0.133883 0.984943 0.72006291E+01 0.68221445E+02 1.588047 1.536059 -0.807345 2.511938 0.999705 3.139481 8.377805 0.526113 1.228787 -0.722805 0.033412 -0.014178 0.005428 0.036700 -0.002416 0.007376 0.002463 0.007953 -0.034911 -0.014509 0.002176 0.012333 1.587414 1.744276 -0.210416 0.129541 1.637048 0.034970 1.380917 -0.000154 36 H 4.302898 6.231649 6.648802 0.129197 0.952070 0.67537567E+01 0.64611515E+02 1.697765 1.593104 -1.245394 2.303700 0.994981 3.640346 10.617188 0.454326 1.409204 -0.680733 0.038133 0.021889 0.013364 0.045955 -0.003641 0.008382 0.009765 0.014481 -0.030885 -0.019345 0.004183 0.015162 1.767560 1.918419 0.463211 0.255710 1.819540 0.194466 1.564722 0.000079 37 C 7.382821 9.708961 0.011527 0.603361 24.199547 0.24793372E+03 0.51257674E+04 7.725701 5.591602 0.026908 2.065993 0.999495 22.287103 62.455071 0.626491 0.472899 -1.018748 -0.028048 0.054118 0.029445 0.067694 0.045904 0.048861 0.000596 0.121752 -0.070481 -0.071072 -0.033936 0.105008 9.371051 5.673930 -1.952789 -2.586067 12.516051 1.054206 9.923172 0.013900 38 C 13.908106 14.269089 9.844838 -0.024380 37.587794 0.43340010E+03 0.10091484E+05 9.673682 6.866069 0.079392 2.029445 0.999310 27.049239 75.180732 0.644884 0.407905 -1.079232 0.009645 -0.043590 -0.023444 0.050426 0.007281 0.008270 -0.002234 0.006673 0.009424 -0.012483 0.000944 0.011538 12.008375 6.768353 -3.027767 -3.892538 16.631074 3.610422 12.625699 0.004402 39 C 14.379852 14.284497 8.545466 -0.127506 35.302568 0.43772907E+03 0.10351592E+05 9.409116 7.021160 -0.000414 1.962505 0.999727 30.057219 87.850743 0.613283 0.422322 -1.056056 -0.014635 -0.029036 0.008044 0.033496 0.006194 0.012697 -0.021947 -0.010603 -0.036965 -0.031518 0.006916 0.024602 11.025146 6.195886 -1.867754 -3.630901 14.207789 3.039444 12.671763 0.001259 40 C 14.830632 13.127366 7.940839 -0.122724 36.426025 0.45894735E+03 0.11010940E+05 9.725404 7.278385 -0.191602 1.902597 0.999357 30.539224 90.665959 0.589802 0.432851 -1.046870 -0.024157 -0.004016 0.025401 0.035283 0.006623 0.001193 0.004032 0.034359 0.040743 -0.025562 0.010554 0.015008 11.375522 5.988242 -1.616713 -3.122050 16.200014 2.146004 11.938310 0.002899 41 C 14.803663 11.920339 8.625105 -0.020606 37.316706 0.43336517E+03 0.10111979E+05 9.695906 6.910795 0.030743 2.017125 0.999373 27.153263 76.076872 0.635171 0.413269 -1.073424 -0.026093 0.039723 0.017686 0.050710 0.004819 0.000091 -0.006799 0.026902 -0.030039 -0.016388 -0.002948 0.019336 12.091098 5.979772 -2.130283 -3.159575 17.644938 3.834199 12.648582 0.001456 42 C 14.352348 11.906523 9.932860 -0.103407 32.969026 0.42027020E+03 0.98284862E+04 9.008287 6.903179 -0.027195 1.965140 0.999597 29.289008 84.857980 0.615952 0.425207 -1.055291 -0.020123 0.019538 -0.014160 0.031419 0.008542 0.010285 -0.025314 -0.007889 0.003322 -0.030055 0.002436 0.027619 10.413102 6.023155 -2.054661 -3.017012 13.601774 3.069909 11.614377 0.002635 43 C 7.955090 7.270590 0.066016 -0.103829 32.850046 0.42717056E+03 0.10026343E+05 8.988744 6.960463 -0.024411 1.966639 0.999572 29.267559 84.832422 0.613562 0.425311 -1.055676 -0.001783 -0.006740 -0.025430 0.026368 0.010251 0.004479 -0.007146 0.026797 0.083591 -0.031930 0.002798 0.029132 10.312561 5.849195 -1.878714 -2.503316 14.752038 2.324716 10.336451 0.001141 44 C 15.176456 10.643657 7.923025 0.609174 24.714827 0.25000606E+03 0.51859186E+04 7.853187 5.628196 -0.083071 2.027117 0.999337 22.455071 63.291420 0.621458 0.475137 -1.016263 0.019945 -0.061813 -0.029899 0.071502 -0.009521 0.054526 -0.019812 0.138241 -0.057572 -0.069066 -0.035699 0.104765 9.645408 5.591088 -0.615288 -2.755876 13.151654 1.721384 10.193482 0.023300 45 C 2.964717 11.082600 0.244156 -0.001087 28.628282 0.35591812E+03 0.79644017E+04 8.251020 6.392353 0.123535 2.060387 0.999130 26.376836 74.132103 0.635770 0.430529 -1.054708 0.001442 0.008116 0.008841 0.012088 0.004069 -0.009519 0.001294 -0.011251 0.005556 -0.013679 0.005192 0.008487 9.522871 13.733558 -1.272288 2.805409 9.024893 0.316625 5.810162 0.019923 46 C 7.612989 17.119094 10.399167 -0.164349 32.183307 0.42320538E+03 0.98552796E+04 8.732813 6.846466 0.295243 2.070182 0.999788 28.940276 82.052360 0.633250 0.415349 -1.067862 0.003798 -0.004555 0.004793 0.007625 0.014958 0.001856 0.000515 -0.026278 -0.016114 -0.017406 -0.005244 0.022649 9.999150 15.605805 -2.202075 2.706228 8.405921 0.210565 5.985726 0.002315 47 C 1.062940 12.557359 0.174996 0.075960 37.204426 0.41974627E+03 0.97246171E+04 9.772595 6.866850 0.081670 2.041987 0.999569 26.299468 73.627308 0.627568 0.421269 -1.067381 0.012269 0.001181 -0.002654 0.012608 0.005122 -0.000074 0.005197 -0.019847 -0.044509 -0.015716 -0.003613 0.019329 12.692105 22.504844 -1.155113 4.428079 8.423738 0.445687 7.147733 0.027619 48 C 1.518210 0.834188 0.759713 -0.174672 33.192679 0.43956346E+03 0.10365407E+05 8.992228 7.008023 0.232046 2.047872 0.999726 29.523357 85.078563 0.619927 0.418987 -1.062279 0.007689 0.004793 -0.017368 0.019589 -0.005213 -0.013905 -0.007413 -0.026917 -0.015468 -0.024120 0.005717 0.018402 10.558130 16.812756 0.441109 3.601925 7.783845 1.094763 7.077791 0.002775 49 C 2.829505 0.560760 1.047881 -0.028286 30.069655 0.39680843E+03 0.91663264E+04 8.653429 6.834163 -0.034016 1.998754 0.998493 27.655573 80.170927 0.600718 0.441389 -1.043335 0.006059 -0.007298 -0.031764 0.033149 0.004926 0.004300 -0.009772 -0.016654 -0.019961 -0.014615 -0.001669 0.016285 9.995288 14.370497 -0.907669 2.220358 9.180792 0.873170 6.434575 0.019709 50 C 6.123953 8.484819 5.227876 0.603360 24.199951 0.24793825E+03 0.51258876E+04 7.725786 5.591651 0.026867 2.065974 0.999495 22.287412 62.456221 0.626488 0.472898 -1.018748 -0.053307 0.029548 -0.029448 0.067690 0.049235 0.001962 0.048824 -0.116430 -0.070480 -0.071072 -0.033935 0.105007 9.371166 12.401712 -2.141040 0.981501 5.788523 -2.614568 9.923262 0.013902 51 C 7.345614 7.887624 5.873371 -0.024376 37.587864 0.43339975E+03 0.10091480E+05 9.673719 6.866083 0.079369 2.029438 0.999310 27.049219 75.180847 0.644880 0.407907 -1.079230 0.043300 -0.010863 0.023441 0.050422 0.007458 -0.002001 0.008331 -0.005855 0.009418 -0.012485 0.000943 0.011542 12.008440 16.454234 -3.298776 3.500192 6.945371 -3.991992 12.625716 0.004400 52 C 7.317020 7.416493 7.172743 -0.127501 35.302360 0.43772596E+03 0.10351500E+05 9.409073 7.021129 -0.000416 1.962505 0.999727 30.057142 87.850412 0.613285 0.422321 -1.056057 0.029432 0.013812 -0.008045 0.033492 0.005888 -0.021583 0.013305 0.011275 -0.036965 -0.031517 0.006916 0.024600 11.025092 14.097051 -2.088789 2.936687 6.306545 -3.714453 12.671680 0.001260 53 C 8.461092 6.933530 7.777370 -0.122724 36.425953 0.45894652E+03 0.11010918E+05 9.725407 7.278390 -0.191583 1.902605 0.999357 30.539152 90.665804 0.589800 0.432852 -1.046869 0.004689 0.024031 -0.025404 0.035282 0.007574 0.004063 0.001077 -0.033561 0.040747 -0.025561 0.010555 0.015006 11.375523 16.101647 -1.899644 2.057842 6.086619 -3.180840 11.938302 0.002899 54 C 9.668401 6.926733 7.093104 -0.020616 37.316910 0.43336797E+03 0.10112070E+05 9.695975 6.910840 0.030781 2.017137 0.999373 27.153347 76.077435 0.635165 0.413272 -1.073421 -0.038980 0.027191 -0.017689 0.050712 0.005563 -0.006794 0.000277 -0.026313 -0.030034 -0.016386 -0.002946 0.019332 12.091190 17.516864 -2.453066 3.744376 6.108040 -3.265589 12.648666 0.001456 55 C 9.694833 7.377485 5.785349 -0.103415 32.969492 0.42027714E+03 0.98287039E+04 9.008429 6.903278 -0.027215 1.965132 0.999597 29.289213 84.859234 0.615941 0.425213 -1.055286 -0.018969 0.020659 0.014160 0.031419 0.008309 -0.025018 0.010988 0.008836 0.003325 -0.030055 0.002433 0.027621 10.413278 13.481227 -2.263351 2.984415 6.144052 -3.101739 11.614555 0.002634 56 C 8.545367 7.844584 5.173387 -0.103832 32.850214 0.42717253E+03 0.10026409E+05 8.988806 6.960501 -0.024415 1.966638 0.999572 29.267621 84.832923 0.613557 0.425313 -1.055674 0.006787 0.001591 0.025428 0.026366 0.010984 -0.007017 0.004677 -0.025607 0.083587 -0.031928 0.002798 0.029131 10.312646 14.640200 -2.124682 2.253839 5.961233 -2.567363 10.336503 0.001142 57 C 10.934159 6.518383 7.795184 0.609170 24.714525 0.25000239E+03 0.51858241E+04 7.853147 5.628170 -0.083028 2.027136 0.999337 22.454827 63.290645 0.621457 0.475140 -1.016261 0.061232 -0.021668 0.029903 0.071506 -0.005641 -0.018280 0.055058 -0.139089 -0.057571 -0.069066 -0.035698 0.104764 9.645360 13.111266 -0.825669 1.643629 5.631377 -2.802928 10.193436 0.023296 58 C 4.874404 12.939609 4.995247 -0.001089 28.628507 0.35592132E+03 0.79644897E+04 8.251057 6.392378 0.123532 2.060384 0.999130 26.376939 74.132417 0.635770 0.430529 -1.054708 -0.008152 -0.001215 -0.008844 0.012089 0.003748 0.001029 -0.009550 0.011690 0.005551 -0.013678 0.005193 0.008485 9.522923 8.957457 -1.138653 0.394958 13.801126 2.795486 5.810187 0.019924 59 C 4.672768 14.259980 5.319042 -0.164343 32.183293 0.42320469E+03 0.98552616E+04 8.732804 6.846452 0.295245 2.070182 0.999788 28.940316 82.052527 0.633252 0.415348 -1.067862 0.004446 -0.003922 -0.004794 0.007625 0.014199 0.000568 0.001843 0.027910 -0.016123 -0.017404 -0.005246 0.022650 9.999144 8.288432 -1.997323 0.286180 15.723284 2.699285 5.985717 0.002313 60 C 3.453406 14.881884 5.064407 0.075955 37.204865 0.41975178E+03 0.97247731E+04 9.772640 6.866876 0.081689 2.041989 0.999569 26.299678 73.627915 0.627570 0.421267 -1.067383 -0.001524 -0.012233 0.002654 0.012610 0.004559 0.005196 -0.000216 0.020391 -0.044530 -0.015723 -0.003611 0.019334 12.692176 8.370211 -0.759681 0.569352 22.558561 4.413902 7.147757 0.027618 61 C 15.159261 14.098951 4.479690 -0.174666 33.192647 0.43956243E+03 0.10365377E+05 8.992218 7.008009 0.232050 2.047874 0.999726 29.523341 85.078512 0.619928 0.418986 -1.062280 -0.005007 -0.007551 0.017370 0.019591 -0.005956 -0.007797 -0.013690 0.026294 -0.015474 -0.024118 0.005714 0.018403 10.558128 7.815564 0.692815 1.195066 16.781044 3.569895 7.077775 0.002774 62 C 2.696711 12.780522 4.191522 -0.028285 30.069777 0.39681014E+03 0.91663788E+04 8.653463 6.834184 -0.034031 1.998748 0.998493 27.655645 80.171278 0.600716 0.441389 -1.043334 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0.033721 0.043264 11.024072 17.810439 1.284235 -2.921905 6.880831 -0.542673 8.380945 0.038537 101 O 10.832375 5.998804 8.928991 -0.566577 39.574628 0.57382484E+03 0.14066398E+05 9.344166 7.506067 0.061162 2.071691 0.994335 28.114816 75.419308 0.678619 0.368194 -1.128159 0.005521 0.005979 -0.034424 0.035372 -0.008531 -0.006416 0.006104 -0.116673 0.091685 -0.074577 0.028143 0.046433 10.900498 8.710488 -0.589422 1.651593 8.130034 -5.059494 15.860972 0.043732 102 O 4.101477 10.952619 4.090926 -0.510767 47.054009 0.68267451E+03 0.17401891E+05 10.503021 8.194902 -0.127668 2.014694 0.992315 28.094556 75.773996 0.651356 0.368897 -1.132512 -0.017388 0.079230 0.033388 0.087719 -0.030102 -0.025363 0.052490 -0.226404 -0.174166 -0.099657 -0.060618 0.160275 12.897809 9.399748 -2.535784 -2.962041 19.745731 2.375483 9.547948 0.049461 103 O 11.984946 8.897822 9.267456 -0.567588 40.755424 0.59028047E+03 0.14542347E+05 9.481054 7.577634 0.106411 2.089855 0.994588 27.908588 74.548799 0.681538 0.364788 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0.14067226E+05 9.344362 7.506212 0.061218 2.071692 0.994336 28.115572 75.421745 0.678617 0.368191 -1.128162 0.006134 0.005357 -0.034425 0.035375 -0.011784 0.005924 -0.006581 0.115542 0.091689 -0.074580 0.028143 0.046437 10.900738 8.097700 -0.572289 -5.011449 8.743191 1.792492 15.861323 0.043742 107 O 14.044278 6.692586 9.330329 -0.510779 47.054137 0.68267763E+03 0.17401984E+05 10.503024 8.194911 -0.127650 2.014698 0.992315 28.094636 75.774149 0.651357 0.368896 -1.132513 0.078710 -0.019599 0.033393 0.087718 -0.036387 0.051763 -0.026820 0.222685 -0.174169 -0.099657 -0.060621 0.160278 12.897806 19.595844 -2.821021 2.291717 9.549610 -3.027320 9.547963 0.049487 108 O 12.768562 9.659822 6.450753 -0.567589 40.755862 0.59028828E+03 0.14542582E+05 9.481087 7.577658 0.106463 2.089867 0.994589 27.908841 74.549491 0.681540 0.364785 -1.133125 0.000174 0.024326 -0.025814 0.035470 0.039900 -0.001498 0.008284 -0.077810 0.124746 -0.076698 0.030521 0.046177 11.084197 7.945486 -0.803579 1.274643 8.615780 -5.096742 16.691326 0.047539 109 O 13.926909 9.911668 4.554089 -0.570595 37.095263 0.54861499E+03 0.13269574E+05 8.849420 7.264892 0.218550 2.118264 0.996497 27.870914 73.745051 0.701932 0.360763 -1.136372 -0.028101 -0.005540 0.012587 0.031286 0.022562 -0.036291 0.038039 -0.006296 -0.115124 -0.076277 0.033258 0.043019 10.162535 16.356064 -1.360011 -2.694577 6.536845 -0.497941 7.594698 0.038070 110 O 6.998059 11.750749 3.288249 -0.602428 41.241431 0.61084829E+03 0.15164428E+05 9.482048 7.660182 0.152089 2.087997 0.995954 28.546551 76.313453 0.684916 0.360227 -1.137745 0.034750 0.028050 -0.007164 0.045229 0.025010 -0.050582 0.026300 -0.019564 -0.077185 -0.076986 0.033722 0.043264 11.024004 17.810314 1.284228 -2.921896 6.880796 -0.542672 8.380903 0.038527 111 O 8.184448 12.493441 1.549815 -0.566585 39.574791 0.57382773E+03 0.14066487E+05 9.344193 7.506087 0.061167 2.071691 0.994335 28.114882 75.419545 0.678617 0.368194 -1.128159 -0.005522 -0.005981 0.034425 0.035374 -0.008532 -0.006415 0.006104 -0.116673 0.091685 -0.074576 0.028143 0.046433 10.900531 8.710512 -0.589422 1.651599 8.130056 -5.059512 15.861025 0.043731 112 O 14.915346 7.539626 6.387880 -0.510778 47.054750 0.68268704E+03 0.17402297E+05 10.503138 8.194985 -0.127679 2.014686 0.992315 28.094796 75.774920 0.651351 0.368898 -1.132511 0.017391 -0.079230 -0.033391 0.087720 -0.030102 -0.025362 0.052492 -0.226404 -0.174169 -0.099656 -0.060620 0.160276 12.897966 9.399864 -2.535817 -2.962091 19.745970 2.375516 9.548063 0.049481 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 19.651257 The total net atomic charge of the unit cell is -0.000002 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= 74426 The rms potential error without charges in kcal/mol is= 4.74598 The rms potential error with partial charges in kcal/mol is= 0.63066 The RRMSE value at monopole order= 0.13288 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.63767 The RRMSE value at monopole order with cloud penetration is= 0.13436 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.24980 The RRMSE value at dipole order= 0.05263 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.24251 The RRMSE value at dipole order with cloud penetration= 0.05110 ****************************************************** 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.