138 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 14.686800 0.000000 0.000000 }, { -4.895547 13.846867 0.000000 }, { -4.895547 -6.923320 11.991804 }] Co 7.343440 0.000057 5.995902 0.683157 Co -2.447734 6.923490 5.995902 0.687839 Co 2.447853 -1.730773 8.993853 0.688715 Co 2.447853 8.654320 2.997951 0.688745 Co -2.447734 1.730943 8.993853 0.688971 Co 7.343440 5.192603 2.997951 0.683288 H 4.382536 1.651431 5.655814 0.092448 H 9.887334 -2.241055 6.335990 0.093997 H -2.516929 7.414676 2.624886 0.092768 H -1.961529 7.022043 9.366918 0.092923 H -0.513067 -2.850997 7.733754 0.092650 H 4.991771 -0.315676 10.764683 0.093240 H 2.378674 5.489354 4.258050 0.091969 H 2.934034 11.524413 1.227121 0.093653 H -5.408633 1.199793 10.594039 0.095275 H 0.096156 2.556958 6.882936 0.092071 H 7.274289 7.866384 5.108868 0.092923 H 7.829600 2.223959 1.397765 0.092633 H -5.408633 8.574871 6.335990 0.092740 H 0.096156 4.682372 5.655814 0.092962 H 7.274289 0.491306 9.366918 0.095427 H 7.829600 0.098545 2.624886 0.091673 H 4.382536 4.072404 4.258050 0.092699 H 9.887334 6.607667 1.227121 0.094075 H -2.516929 -1.434047 7.733754 0.092174 H -1.961529 4.601070 10.764683 0.092620 H -0.513067 8.123139 1.397765 0.093464 H 4.991771 9.480375 5.108868 0.092288 H 2.378674 0.942968 6.882936 0.093717 H 2.934034 -4.699388 10.594039 0.091907 H 6.792248 -2.068233 7.747905 0.131919 H 5.223988 -3.067284 7.836404 0.145820 H 5.728640 -1.997807 9.274101 0.126166 H 0.540636 10.677144 3.434093 0.134532 H 6.050291 -1.462339 3.017618 0.122978 H 5.246737 -1.786202 4.665291 0.142052 H 1.549089 8.723166 5.842887 0.140852 H 1.410440 6.875234 6.021205 0.123162 H 0.098428 7.981190 6.743111 0.134355 H -2.193108 9.729689 5.263443 0.138755 H 2.713418 -2.504424 6.193047 0.136688 H 1.109075 -3.405789 5.911839 0.122793 H 1.104417 1.981641 8.982701 0.123277 H 1.773942 0.728095 10.185239 0.134700 H 0.179647 1.614922 10.556145 0.142111 H 1.163896 -3.597027 11.866130 0.122944 H 0.392252 -2.071040 11.130193 0.140761 H 5.386017 4.658026 0.987285 0.134399 H 5.010788 8.693078 1.604024 0.136629 H 6.533757 7.622508 1.613737 0.138798 H 6.200135 8.779289 3.033567 0.122930 H 3.097475 6.565912 0.538432 0.145858 H -2.719532 -0.238409 10.916979 0.131782 H 1.251296 6.804286 0.536393 0.126009 H -3.599932 1.952119 6.006335 0.142524 H 9.908438 0.730056 5.242817 0.133628 H -3.250539 0.127034 6.119178 0.125209 H -4.488804 3.745586 8.256957 0.138855 H -4.421587 5.418973 7.444392 0.137197 H -3.729877 5.187538 9.157181 0.123295 H -3.365342 5.222652 3.045439 0.123343 H 9.887877 4.088389 3.397638 0.135309 H -3.464569 4.325875 4.673806 0.139850 H 7.528019 4.451268 5.768058 0.137313 H 7.675769 2.853834 6.712412 0.139677 H 6.008032 3.437820 6.126613 0.122007 C 4.433500 0.759561 6.364050 -0.069444 C 9.029472 -2.490306 5.627754 -0.065819 C -1.535210 7.576343 3.181426 -0.068638 C -2.136351 8.001495 8.810378 -0.067721 C -0.462097 -1.791707 8.152028 -0.067043 C 4.133917 -0.804396 11.334653 -0.071164 C 3.360388 5.890494 3.839776 -0.066614 C 2.759205 10.552704 0.657151 -0.064732 C -5.357678 1.032374 9.467529 -0.065543 C -0.761696 3.294928 7.021201 -0.067812 C 8.256001 7.303577 4.970603 -0.068856 C 7.654785 2.216215 2.524275 -0.067066 C -5.357678 7.682987 5.627754 -0.065955 C -0.761696 4.433135 6.364050 -0.066704 C 8.256001 0.652963 8.810378 -0.069253 C 7.654785 1.078009 3.181426 -0.068616 C 4.433500 5.131685 3.839776 -0.067713 C 9.029472 6.118937 0.657151 -0.065721 C -1.535210 -1.032899 8.152028 -0.069450 C -2.136351 3.629371 11.334653 -0.069348 C -0.462097 7.955741 2.524275 -0.069985 C 4.133917 10.218343 4.970603 -0.068475 C 3.360388 0.380163 7.021201 -0.064756 C 2.759205 -4.707153 9.467529 -0.066437 C 4.960268 -0.944285 7.554837 0.391941 C 5.721044 -2.086646 8.137638 -0.449536 C 7.247466 -2.561628 4.436967 0.397110 C 5.916839 -2.225155 3.854166 -0.448251 C 0.064682 7.776444 4.595259 0.398390 C 0.825467 7.842921 5.875984 -0.448925 C 2.414543 -4.270304 7.396545 0.393856 C 2.223609 -3.530893 6.115820 -0.449494 C 0.064682 0.091475 9.032227 0.397810 C 0.825467 1.167383 9.730150 -0.448465 C 7.247466 5.123341 0.000000 0.397867 C 5.916839 4.450383 0.000000 -0.448942 C 4.960268 7.014851 2.959577 0.394068 C 5.721044 8.090746 2.261654 -0.449433 C 2.414543 8.540748 0.000000 0.391673 C 2.223609 7.061902 0.000000 -0.449511 C -4.830926 0.853037 7.396545 0.393111 C -4.070158 0.919490 6.115820 -0.448440 C -2.543687 4.361835 7.554837 0.391561 C -3.874306 4.698319 8.137638 -0.450097 C -4.830926 5.979119 4.436967 0.396219 C -4.070158 4.836747 3.854166 -0.448044 C 7.310151 2.653103 4.595259 0.400897 C 7.119233 3.392538 5.875984 -0.447643 N 5.499761 -0.081633 6.701020 -0.367962 N 7.880965 -1.765425 5.290784 -0.371543 N -1.218946 7.439965 4.537699 -0.369265 N -2.370369 8.254188 7.454105 -0.370902 N 0.604171 -1.079281 8.712046 -0.369416 N 2.985403 -1.458665 10.875367 -0.371385 N 3.676645 7.133245 3.279758 -0.368338 N 2.525193 9.251795 1.116437 -0.372514 N -4.291422 1.161141 8.570542 -0.374293 N -1.910199 3.224317 7.817457 -0.369430 N 8.572247 6.197205 4.174347 -0.368774 N 7.420786 3.264431 3.421262 -0.369530 N -4.291422 6.841787 5.290784 -0.370647 N -1.910199 5.158021 6.701020 -0.370534 N 8.572247 0.516559 7.454105 -0.371870 N 7.420786 1.330727 4.537699 -0.368566 N 5.499761 5.844101 3.279758 -0.370522 N 7.880965 5.464677 1.116437 -0.370307 N -1.218946 0.209862 8.712046 -0.370249 N -2.370369 2.328454 10.875367 -0.368557 N 0.604171 8.084526 3.421262 -0.371262 N 2.985403 10.147716 4.174347 -0.369566 N 3.676645 -0.726194 7.817457 -0.372577 N 2.525193 -3.658953 8.570542 -0.368333 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 Co 7.343440 0.000057 5.995902 0.683157 133.954926 0.25381187E+04 0.85996646E+05 19.684949 15.334885 0.764402 2.073936 0.994606 50.613473 136.437790 0.520303 0.347440 -1.200982 -0.005964 0.003222 -0.002126 0.007104 -0.020806 0.005634 0.007852 0.008092 0.040897 -0.030136 0.014134 0.016003 24.852768 24.941606 5.155774 -0.148894 28.369068 -0.165307 21.247630 2.760860 2 Co -2.447734 6.923490 5.995902 0.687839 133.831250 0.25452771E+04 0.86264446E+05 19.563963 15.263391 0.769405 2.077982 0.994299 50.437339 135.800347 0.526515 0.343240 -1.205135 -0.000320 -0.001719 -0.001691 0.002433 -0.022871 0.000565 0.003368 0.009796 0.049848 -0.031880 0.014058 0.017822 24.683148 24.750349 5.118486 -0.011705 28.254079 -0.091674 21.045017 2.763558 3 Co 2.447853 -1.730773 8.993853 0.688715 133.599638 0.25446741E+04 0.86236499E+05 19.526798 15.250903 0.761540 2.076391 0.993964 50.405364 135.695994 0.527299 0.342760 -1.205591 0.000748 -0.004304 -0.000657 0.004418 0.009535 0.017042 -0.015234 0.001182 -0.022901 -0.029525 0.012841 0.016684 24.601139 24.492853 -2.462379 -4.327513 22.955553 3.131426 26.355010 2.763686 4 Co 2.447853 8.654320 2.997951 0.688745 133.577222 0.25445596E+04 0.86231690E+05 19.524556 15.250690 0.761542 2.076401 0.993962 50.404609 135.693446 0.527296 0.342766 -1.205585 0.002461 -0.003692 0.000409 0.004456 0.013622 0.017923 -0.010738 -0.010544 -0.010747 -0.029572 0.012881 0.016691 24.594843 24.687275 -2.605003 -4.330054 22.809674 2.990545 26.287580 2.763712 5 Co -2.447734 1.730943 8.993853 0.688971 133.477205 0.25398328E+04 0.86036706E+05 19.528248 15.246425 0.760462 2.076265 0.993861 50.397179 135.672813 0.526824 0.343212 -1.205120 0.002856 0.005170 -0.003384 0.006807 0.007311 -0.014027 0.019636 0.000868 -0.017827 -0.029210 0.009860 0.019350 24.606165 24.515771 -2.427694 4.208245 22.936294 -3.248651 26.366429 2.762951 6 Co 7.343440 5.192603 2.997951 0.683288 134.218685 0.25453492E+04 0.86291565E+05 19.682353 15.333217 0.775546 2.077113 0.994907 50.603041 136.390198 0.521596 0.346378 -1.202061 -0.001712 0.001912 0.000662 0.002651 0.012112 -0.018790 0.012865 -0.014902 -0.021113 -0.031661 0.013362 0.018299 24.863975 24.975461 -2.622288 4.513151 22.922100 -3.162819 26.694364 2.762203 7 H 4.382536 1.651431 5.655814 0.092448 2.246493 0.18148535E+02 0.21497722E+03 2.650094 2.346908 -1.286072 2.193062 0.995299 4.414586 12.842900 0.454332 1.138103 -0.742527 -0.016699 0.048650 -0.037178 0.063465 -0.013613 -0.004027 -0.028326 0.009939 -0.028111 -0.036639 0.008958 0.027680 2.856553 2.205777 0.237711 -0.235596 3.597298 -1.241547 2.766583 0.000635 8 H 9.887334 -2.241055 6.335990 0.093997 2.216907 0.17914344E+02 0.21165388E+03 2.635810 2.339144 -1.260356 2.208467 0.995101 4.386443 12.771812 0.452623 1.145366 -0.740862 0.052304 0.001808 0.036151 0.063607 -0.012216 0.025072 0.013156 0.007941 -0.030881 -0.035984 0.009332 0.026652 2.836996 3.276352 0.591230 1.080256 2.467869 0.634385 2.766766 0.000646 9 H -2.516929 7.414676 2.624886 0.092768 2.240889 0.18065994E+02 0.21370550E+03 2.643796 2.339848 -1.285920 2.193640 0.995292 4.404189 12.794021 0.455625 1.136435 -0.742974 -0.047765 -0.002901 -0.042110 0.063743 0.008390 0.010369 -0.007298 0.047771 0.056873 -0.036283 0.008982 0.027301 2.853420 4.036102 0.664490 0.751878 2.082386 0.163207 2.441771 0.000646 10 H -1.961529 7.022043 9.366918 0.092923 2.234226 0.18047593E+02 0.21352856E+03 2.643163 2.342574 -1.280451 2.196663 0.995241 4.404873 12.815864 0.454015 1.140247 -0.742022 0.012420 -0.046291 0.041589 0.063457 -0.008337 0.011019 -0.007047 -0.048241 0.056526 -0.036682 0.009426 0.027256 2.848023 1.873432 -0.114972 0.089766 4.225753 -0.772157 2.444884 0.000635 11 H -0.513067 -2.850997 7.733754 0.092650 2.241882 0.18099870E+02 0.21424511E+03 2.646470 2.343746 -1.283368 2.194809 0.995273 4.407113 12.814202 0.454667 1.138090 -0.742570 -0.016486 -0.056473 -0.023677 0.063416 0.003005 0.013579 0.018194 -0.007361 -0.081744 -0.036764 0.009375 0.027390 2.854048 2.202971 -0.326338 -0.084063 4.051183 0.975285 2.307989 0.000637 12 H 4.991771 -0.315676 10.764683 0.093240 2.230420 0.18011161E+02 0.21291231E+03 2.635959 2.336871 -1.286184 2.194037 0.995287 4.400574 12.782570 0.455709 1.136996 -0.742822 0.052251 0.032273 -0.018918 0.064262 0.027813 -0.001251 -0.002780 0.028800 0.026842 -0.035860 0.008667 0.027193 2.840432 3.269314 0.624102 -1.061611 2.149680 -0.409493 3.102301 0.000654 13 H 2.378674 5.489354 4.258050 0.091969 2.247381 0.18155629E+02 0.21507977E+03 2.650853 2.347350 -1.283737 2.193973 0.995306 4.415587 12.845877 0.454299 1.138088 -0.742538 -0.047726 -0.034651 0.023524 0.063497 0.004824 -0.012504 -0.018958 0.001963 -0.080444 -0.036419 0.009015 0.027403 2.858141 4.052454 0.324932 -0.953108 2.209399 -0.240892 2.312571 0.000645 14 H 2.934034 11.524413 1.227121 0.093653 2.226511 0.17984267E+02 0.21264775E+03 2.641158 2.341793 -1.274674 2.201059 0.995125 4.393144 12.788650 0.453004 1.143499 -0.741301 0.012094 0.059182 0.019387 0.063440 0.013470 0.001538 0.001848 -0.056741 0.028353 -0.036158 0.009215 0.026943 2.844539 1.868697 0.140136 0.062253 3.560015 1.155051 3.104906 0.000644 15 H -5.408633 1.199793 10.594039 0.095275 2.196255 0.17739893E+02 0.20909183E+03 2.621272 2.329437 -1.253008 2.213937 0.995041 4.362543 12.689253 0.453041 1.147050 -0.740550 -0.015499 0.006388 0.061472 0.063717 0.009459 -0.008112 0.008982 0.040630 0.066184 -0.035394 0.009085 0.026309 2.817911 2.173006 0.097516 0.289996 1.884619 0.271478 4.396109 0.000651 16 H 0.096156 2.556958 6.882936 0.092071 2.246509 0.18149613E+02 0.21498682E+03 2.649857 2.346736 -1.285376 2.193297 0.995300 4.415244 12.843479 0.454432 1.137870 -0.742587 0.051515 -0.032468 -0.018495 0.063639 -0.014875 -0.024144 -0.010585 0.005156 -0.041710 -0.036180 0.008809 0.027371 2.856545 3.285245 -1.254315 -0.006856 3.252679 -0.209349 2.031711 0.000648 17 H 7.274289 7.866384 5.108868 0.092923 2.240327 0.18090084E+02 0.21413564E+03 2.646788 2.344316 -1.284041 2.194732 0.995261 4.408346 12.824885 0.454187 1.139260 -0.742257 -0.047796 0.037821 0.017789 0.063493 -0.013302 0.002199 0.026770 0.015724 -0.040802 -0.036818 0.009341 0.027477 2.853580 4.042887 -0.986777 0.190294 2.501667 0.076448 2.016185 0.000634 18 H 7.829600 2.223959 1.397765 0.092633 2.242720 0.18116482E+02 0.21452521E+03 2.648603 2.345993 -1.281902 2.195589 0.995223 4.410963 12.834590 0.454036 1.139229 -0.742266 0.012209 -0.013023 -0.060843 0.063407 -0.005509 -0.012611 0.005369 -0.045380 0.066071 -0.036801 0.009396 0.027406 2.856072 1.876275 -0.018465 -0.143803 2.228392 -0.387664 4.463550 0.000640 19 H -5.408633 8.574871 6.335990 0.092740 2.241516 0.18094941E+02 0.21419641E+03 2.647670 2.344589 -1.283916 2.195011 0.995239 4.406176 12.816503 0.454196 1.139220 -0.742302 -0.016491 0.048918 0.037016 0.063523 -0.013157 0.004083 0.028239 0.010251 -0.028034 -0.036478 0.009239 0.027238 2.855268 2.202130 0.232025 0.238434 3.597616 1.239941 2.766057 0.000644 20 H 0.096156 4.682372 5.655814 0.092962 2.233865 0.18048753E+02 0.21355587E+03 2.643790 2.343430 -1.278659 2.197733 0.995217 4.402661 12.811828 0.453684 1.141007 -0.741863 0.051546 0.000943 -0.036776 0.063328 -0.013451 -0.025263 -0.013185 0.008364 -0.029146 -0.036535 0.009316 0.027219 2.848321 3.281838 0.611168 -1.090952 2.492106 -0.639244 2.771019 0.000637 21 H 7.274289 0.491306 9.366918 0.095427 2.196534 0.17748747E+02 0.20922915E+03 2.621196 2.329789 -1.253368 2.213350 0.995075 4.366349 12.702685 0.453059 1.146824 -0.740562 -0.048033 -0.005159 0.041464 0.063664 0.009824 -0.010360 0.007411 0.046582 0.053535 -0.035862 0.009241 0.026620 2.817210 3.986950 0.623028 -0.754182 2.029991 -0.167948 2.434690 0.000636 22 H 7.829600 0.098545 2.624886 0.091673 2.256515 0.18225654E+02 0.21607535E+03 2.655151 2.349490 -1.288704 2.190927 0.995321 4.425055 12.870227 0.454871 1.135783 -0.743059 0.012980 -0.046025 -0.042161 0.063752 -0.008481 -0.010540 0.007530 -0.047922 0.056938 -0.036451 0.008870 0.027580 2.865053 1.888688 -0.097522 -0.092362 4.251467 0.769688 2.455003 0.000649 23 H 4.382536 4.072404 4.258050 0.092699 2.240933 0.18112246E+02 0.21447470E+03 2.647704 2.346220 -1.282892 2.195120 0.995251 4.410682 12.836146 0.453843 1.139715 -0.742145 -0.016502 -0.056342 0.024045 0.063442 0.003253 -0.013374 -0.018198 -0.007290 -0.081562 -0.036591 0.009124 0.027467 2.852724 2.198341 -0.319833 0.076228 4.047841 -0.974661 2.311990 0.000637 24 H 9.887334 6.607667 1.227121 0.094075 2.221012 0.17925176E+02 0.21173682E+03 2.635172 2.336689 -1.271167 2.202979 0.995130 4.384611 12.749961 0.453945 1.142272 -0.741633 0.051836 0.030919 0.019413 0.063402 0.028350 0.001382 0.001891 0.027627 0.029092 -0.036401 0.009440 0.026961 2.838796 3.276237 0.638366 1.065070 2.139707 0.442004 3.100444 0.000637 25 H -2.516929 -1.434047 7.733754 0.092174 2.245449 0.18127315E+02 0.21463636E+03 2.647701 2.344096 -1.286306 2.192774 0.995314 4.415536 12.837768 0.455080 1.136707 -0.742848 -0.047869 -0.035242 -0.023867 0.064055 0.004777 0.012633 0.018991 0.002651 -0.078449 -0.036009 0.008773 0.027235 2.856471 4.030286 0.319007 0.944873 2.220507 0.238561 2.318620 0.000656 26 H -1.961529 4.601070 10.764683 0.092620 2.241311 0.18098905E+02 0.21424830E+03 2.646511 2.344063 -1.284141 2.194296 0.995286 4.409782 12.825816 0.454489 1.138460 -0.742449 0.012990 0.059092 -0.019225 0.063484 0.013661 -0.002170 -0.001670 -0.057781 0.028312 -0.036743 0.009258 0.027485 2.852876 1.877712 0.135143 -0.043195 3.559364 -1.164143 3.121552 0.000633 27 H -0.513067 8.123139 1.397765 0.093464 2.227589 0.17974124E+02 0.21236798E+03 2.634377 2.334887 -1.285284 2.194758 0.995287 4.395320 12.764658 0.455774 1.137406 -0.742746 -0.017263 0.007768 -0.061379 0.064232 0.010464 0.009176 -0.009412 0.039859 0.066293 -0.035814 0.008756 0.027058 2.839956 2.213163 0.080145 -0.317065 1.896248 -0.254280 4.410457 0.000654 28 H 4.991771 9.480375 5.108868 0.092288 2.247024 0.18162266E+02 0.21516201E+03 2.649448 2.347077 -1.284971 2.193565 0.995272 4.415282 12.841969 0.454564 1.137407 -0.742705 0.051486 -0.032499 0.017801 0.063434 -0.015311 0.024484 0.010965 0.004662 -0.041225 -0.036830 0.009258 0.027572 2.855658 3.293855 -1.256926 0.008990 3.254514 0.204658 2.018605 0.000639 29 H 2.378674 0.942968 6.882936 0.093717 2.223987 0.17964278E+02 0.21234248E+03 2.638584 2.340035 -1.274520 2.201155 0.995126 4.391562 12.780031 0.453328 1.143053 -0.741408 -0.047734 0.038054 -0.017281 0.063446 -0.013268 -0.002389 -0.026195 0.015478 -0.039375 -0.036117 0.009188 0.026929 2.841218 4.029349 -0.978490 -0.176501 2.495712 -0.083147 1.998591 0.000643 30 H 2.934034 -4.699388 10.594039 0.091907 2.250778 0.18183487E+02 0.21549846E+03 2.653965 2.349504 -1.283949 2.193837 0.995305 4.417264 12.854588 0.453976 1.138431 -0.742461 0.013050 -0.013128 0.060738 0.063496 -0.004890 0.012645 -0.005644 -0.044957 0.065771 -0.036463 0.009050 0.027413 2.862202 1.882783 -0.031638 0.141107 2.231744 0.398187 4.472079 0.000647 31 H 6.792248 -2.068233 7.747905 0.131919 1.979235 0.17269021E+02 0.20350255E+03 2.498532 2.334076 -1.484982 2.114234 0.997189 4.435848 13.179460 0.439350 1.183024 -0.730070 0.029602 -0.000815 -0.010443 0.031401 -0.004955 -0.000650 -0.001991 0.012257 -0.030552 -0.010735 -0.002237 0.012973 2.616474 3.499807 0.072486 -0.665477 2.053188 0.036879 2.296426 0.001358 32 H 5.223988 -3.067284 7.836404 0.145820 1.420696 0.11876014E+02 0.12808948E+03 2.049987 1.974337 -1.137890 2.293719 0.998592 3.971344 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0.20060337E+02 0.24311290E+03 2.580638 2.459915 -1.340131 2.163375 0.998640 4.403730 12.865685 0.446790 1.131184 -0.745298 0.004939 0.018172 -0.018143 0.026150 0.000459 0.001696 -0.008937 0.005455 0.000742 -0.010532 0.002572 0.007960 2.642053 2.010922 0.180610 -0.153057 3.030791 -0.693852 2.884447 0.000112 36 H 5.246737 -1.786202 4.665291 0.142052 1.543017 0.12963795E+02 0.14274287E+03 2.150793 2.049437 -1.228056 2.241786 0.998862 4.101514 11.926911 0.457842 1.214978 -0.722465 -0.018133 0.008292 0.026600 0.033243 -0.007250 -0.008441 -0.001091 0.012648 0.016453 -0.013582 -0.000223 0.013805 2.221206 2.231684 -0.279673 -0.623138 2.011398 0.454710 2.420535 0.000483 37 H 1.549089 8.723166 5.842887 0.140852 1.613411 0.13641605E+02 0.15210036E+03 2.212980 2.099909 -1.261078 2.222945 0.998829 4.168473 12.189486 0.453184 1.212179 -0.723033 0.017030 0.028600 -0.001079 0.033304 0.007424 0.008400 0.001374 -0.010914 -0.024154 -0.014208 -0.000282 0.014490 2.291687 2.405074 0.757680 -0.115518 2.668617 -0.006702 1.801368 0.000627 38 H 1.410440 6.875234 6.021205 0.123162 2.163391 0.20045252E+02 0.24283831E+03 2.574103 2.458633 -1.330550 2.167534 0.998731 4.393265 12.824734 0.447088 1.130856 -0.745493 0.013048 -0.022526 0.001519 0.026076 -0.006498 0.006323 0.001198 -0.007654 0.001218 -0.011046 0.002895 0.008150 2.630288 2.632168 -0.665007 -0.053388 3.182641 -0.181720 2.076054 0.000043 39 H 0.098428 7.981190 6.743111 0.134355 1.795725 0.15371409E+02 0.17649289E+03 2.367030 2.220128 -1.373569 2.163247 0.998464 4.362428 12.924516 0.443628 1.202468 -0.724844 -0.019381 0.006614 0.023139 0.030900 -0.003870 -0.003707 0.002401 -0.001234 0.031539 -0.009266 -0.002672 0.011938 2.471420 2.628962 -0.102353 -0.858626 1.980353 0.212383 2.804945 0.000971 40 H -2.193108 9.729689 5.263443 0.138755 1.668181 0.14123694E+02 0.15884678E+03 2.261880 2.135550 -1.268059 2.216289 0.998885 4.222683 12.401153 0.449753 1.210883 -0.723235 0.017941 -0.014486 -0.022868 0.032476 -0.003479 -0.006486 0.001637 0.011683 0.026715 -0.011252 -0.001822 0.013075 2.351065 2.101028 -0.304077 -0.533486 2.309032 0.634474 2.643137 0.000795 41 H 2.713418 -2.504424 6.193047 0.136688 1.719015 0.14656058E+02 0.16648160E+03 2.311092 2.177506 -1.348566 2.178316 0.998513 4.305602 12.736569 0.444451 1.213201 -0.722388 0.016863 0.026508 0.001256 0.031442 0.006836 0.000123 -0.006960 -0.005732 -0.020041 -0.010610 -0.001936 0.012546 2.405238 2.168675 0.653797 -0.009457 3.171868 0.164169 1.875172 0.000792 42 H 1.109075 -3.405789 5.911839 0.122793 2.160671 0.20035313E+02 0.24265367E+03 2.569812 2.456340 -1.328180 2.168170 0.998810 4.395006 12.822224 0.447820 1.129308 -0.745853 -0.025324 0.001720 -0.002894 0.025547 -0.001090 0.001694 -0.006634 0.014886 -0.000125 -0.011323 0.002959 0.008364 2.624297 3.551420 -0.160195 0.262241 2.229235 0.114101 2.092236 0.000026 43 H 1.104417 1.981641 8.982701 0.123277 2.167328 0.20028265E+02 0.24261869E+03 2.577967 2.457833 -1.340309 2.163571 0.998637 4.399472 12.848990 0.447026 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0.24289382E+03 2.574594 2.458833 -1.330736 2.167189 0.998731 4.396711 12.837392 0.447042 1.130878 -0.745453 0.005079 -0.025280 -0.003430 0.026012 0.000774 -0.000693 0.001723 -0.004919 -0.032488 -0.011028 0.002899 0.008129 2.631336 2.007132 -0.237409 -0.043543 3.564055 0.218365 2.322823 0.000041 47 H 0.392252 -2.071040 11.130193 0.140761 1.613147 0.13634272E+02 0.15199144E+03 2.212319 2.098967 -1.259924 2.223308 0.998832 4.167972 12.185171 0.453428 1.211744 -0.723130 -0.018224 0.016103 -0.022627 0.033217 -0.002970 0.011998 -0.004989 0.003106 -0.017549 -0.014190 -0.000303 0.014493 2.291743 2.231369 -0.339969 0.590010 1.913903 -0.392395 2.729958 0.000626 48 H 5.386017 4.658026 0.987285 0.134399 1.794407 0.15357602E+02 0.17631124E+03 2.366692 2.219750 -1.374815 2.162868 0.998452 4.363054 12.929477 0.443438 1.203140 -0.724675 -0.015453 0.008022 0.025535 0.030906 0.000534 -0.010168 0.000717 0.006725 -0.003303 -0.009191 -0.002687 0.011878 2.471305 2.266260 -0.226377 -0.637623 1.937045 0.291897 3.210609 0.000975 49 H 5.010788 8.693078 1.604024 0.136629 1.718682 0.14655593E+02 0.16647330E+03 2.310667 2.177394 -1.347771 2.178575 0.998521 4.305684 12.736271 0.444491 1.213115 -0.722408 -0.019131 0.013811 -0.020777 0.031439 -0.000484 0.007077 -0.007530 -0.008091 0.012982 -0.010640 -0.001928 0.012568 2.404193 2.521672 -0.593046 0.565261 2.244464 -0.472876 2.446443 0.000791 50 H 6.533757 7.622508 1.613737 0.138798 1.667236 0.14116854E+02 0.15876028E+03 2.261495 2.135394 -1.269107 2.215903 0.998877 4.223420 12.405405 0.449627 1.211293 -0.723130 0.019504 -0.013999 -0.021853 0.032464 0.002500 -0.009488 0.004407 0.006077 0.016600 -0.011140 -0.001833 0.012973 2.350397 2.610178 -0.538406 -0.606813 2.077417 0.354245 2.363597 0.000800 51 H 6.200135 8.779289 3.033567 0.122930 2.159717 0.20036498E+02 0.24269359E+03 2.570062 2.457317 -1.328789 2.168073 0.998807 4.394804 12.826106 0.447443 1.130139 -0.745649 0.009958 0.014259 0.018777 0.025594 0.008546 0.001371 0.001983 -0.006566 0.013292 -0.011370 0.002968 0.008403 2.623296 2.464779 0.248283 0.469052 2.651210 0.671634 2.753898 0.000026 52 H 3.097475 6.565912 0.538432 0.145858 1.421125 0.11879724E+02 0.12814238E+03 2.050586 1.974780 -1.138420 2.293497 0.998583 3.972006 11.479103 0.461272 1.231013 -0.719197 0.028693 -0.010036 0.014993 0.033894 -0.003029 0.009249 -0.005757 0.010605 -0.027066 -0.014202 -0.001009 0.015210 2.103162 2.361079 -0.493145 0.451206 1.893985 -0.258848 2.054422 0.000157 53 H -2.719532 -0.238409 10.916979 0.131782 1.981170 0.17282864E+02 0.20367813E+03 2.498863 2.333996 -1.483933 2.114425 0.997207 4.434864 13.170948 0.439705 1.181996 -0.730331 -0.000960 -0.011729 -0.029083 0.031373 0.000829 0.004380 0.008006 -0.014855 0.010841 -0.010783 -0.002465 0.013248 2.617261 2.065315 -0.058462 -0.002867 2.138816 0.499630 3.647651 0.001352 54 H 1.251296 6.804286 0.536393 0.126009 2.156935 0.19603095E+02 0.23667345E+03 2.588745 2.445029 -1.385818 2.148840 0.998264 4.403631 12.924240 0.443615 1.143601 -0.741798 -0.023700 -0.004641 0.014807 0.028328 0.003825 -0.007280 -0.000482 -0.004690 -0.014635 -0.010318 0.001790 0.008528 2.675956 3.239742 0.274179 -0.793126 2.056482 -0.151486 2.731645 0.000433 55 H -3.599932 1.952119 6.006335 0.142524 1.478700 0.12388863E+02 0.13496244E+03 2.096174 2.007934 -1.223033 2.247973 0.998543 4.057216 11.760355 0.460708 1.220390 -0.721191 0.009156 0.031261 -0.000128 0.032574 0.004336 -0.006680 0.000220 -0.016761 -0.022924 -0.013290 -0.000066 0.013356 2.157818 1.963170 0.553554 0.019045 2.781539 -0.162694 1.728746 0.000249 56 H 9.908438 0.730056 5.242817 0.133628 1.907289 0.16495315E+02 0.19233022E+03 2.445870 2.287316 -1.441516 2.134897 0.997868 4.384936 12.994439 0.441668 1.189386 -0.728485 -0.018601 -0.003111 -0.024742 0.031110 0.002769 0.002597 0.001321 -0.000820 0.034300 -0.008581 -0.003400 0.011981 2.559698 2.712961 0.172987 0.876831 2.061793 0.135876 2.904339 0.001294 57 H -3.250539 0.127034 6.119178 0.125209 2.162130 0.19763523E+02 0.23895700E+03 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0.392817 -1.094497 0.024126 -0.105959 -0.040999 0.116147 0.026765 0.022979 0.022587 -0.019392 -0.041860 -0.032059 -0.018952 0.051012 13.195795 17.247891 -5.918190 1.348273 15.138336 2.010615 7.201157 0.046757 134 N -2.370369 2.328454 10.875367 -0.368557 44.899627 0.60974597E+03 0.15386542E+05 10.585409 7.977287 -0.025877 1.984779 0.997980 30.563777 87.023155 0.620185 0.391375 -1.095835 0.006908 0.088396 0.079042 0.118782 0.009844 0.000974 -0.006841 -0.073111 -0.052269 -0.029449 -0.017805 0.047254 13.082859 5.901526 0.648583 0.634782 11.538476 0.867932 21.808573 0.046984 135 N 0.604171 8.084526 3.421262 -0.371262 45.280792 0.61317245E+03 0.15499445E+05 10.668747 8.013297 -0.071182 1.970923 0.997637 30.624102 87.356726 0.617023 0.392709 -1.094568 -0.107753 -0.030784 -0.032195 0.116597 -0.001472 0.029816 -0.000544 0.028369 0.100885 -0.031105 -0.019307 0.050412 13.238156 19.129362 3.877746 -3.852082 7.077174 -1.628959 13.507933 0.046248 136 N 2.985403 10.147716 4.174347 -0.369566 44.849476 0.60955484E+03 0.15378128E+05 10.575972 7.975877 -0.026175 1.985297 0.997899 30.534574 86.885829 0.620355 0.391359 -1.096016 0.080532 0.051512 0.070339 0.118687 -0.022452 0.024419 -0.002171 0.046950 -0.038542 -0.030958 -0.017096 0.048054 13.070417 10.482774 -0.572907 2.268719 17.344582 6.868792 11.383894 0.047045 137 N 3.676645 -0.726194 7.817457 -0.372577 45.350299 0.61513208E+03 0.15568145E+05 10.692062 8.035499 -0.099122 1.961946 0.997469 30.697987 87.745768 0.614821 0.393630 -1.093452 0.023466 0.089824 -0.069603 0.116033 -0.032628 0.011928 -0.027137 -0.014282 -0.049077 -0.033994 -0.019449 0.053443 13.254094 17.276596 1.794146 -5.849792 10.969944 -4.434644 11.515742 0.046720 138 N 2.525193 -3.658953 8.570542 -0.368333 44.943625 0.60948293E+03 0.15381914E+05 10.607770 7.986292 -0.056085 1.976530 0.997697 30.551674 87.062176 0.618439 0.392428 -1.094838 0.006242 -0.111307 0.035632 0.117038 -0.008236 0.013722 -0.025436 -0.024961 0.105514 -0.033340 -0.017286 0.050626 13.123560 5.871903 -0.891050 0.215633 20.100693 4.053581 13.398084 0.047343 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 17.999781 The total net atomic charge of the unit cell is 0.000003 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= 186691 The rms potential error without charges in kcal/mol is= 1.23354 The rms potential error with partial charges in kcal/mol is= 0.47803 The RRMSE value at monopole order= 0.38752 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.47638 The RRMSE value at monopole order with cloud penetration is= 0.38619 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.32781 The RRMSE value at dipole order= 0.26575 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.32955 The RRMSE value at dipole order with cloud penetration= 0.26716 ****************************************************** 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.