148 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 7.104600 0.000000 0.000000 }, { 3.552275 13.247190 0.000000 }, { 3.552143 -0.000032 22.674450 }] Fe 6.216481 3.311790 5.440054 0.401473 Fe 2.664178 3.311789 5.897171 0.404048 Fe 7.992537 9.935368 17.234396 0.401494 Fe 11.544840 9.935369 16.777279 0.404119 H 5.543540 13.157372 1.740944 0.114473 H 2.180874 1.546737 3.164900 0.128713 H 6.031999 1.647682 2.329573 0.123438 H 5.515297 1.248415 0.252140 0.111793 H 9.518399 11.105376 5.668613 0.111980 H 9.573953 13.161075 5.668613 0.125402 H 3.337148 6.713408 1.740944 0.114449 H 3.147519 5.076849 3.164900 0.128054 H 6.401006 4.975906 2.329573 0.125530 H 6.917737 5.375179 0.252140 0.114470 H 6.466835 8.765393 5.668613 0.111980 H 6.411281 6.709694 5.668613 0.125394 H 10.441681 13.157361 9.596281 0.114108 H 6.699791 1.546730 8.172325 0.127926 H 2.848666 1.647673 9.007652 0.125648 H 3.365370 1.248400 11.085085 0.112958 H 6.466831 11.105376 5.668613 0.113687 H 6.411269 13.161075 5.668613 0.125534 H 5.543498 6.713397 9.596281 0.114743 H 5.733133 5.076842 8.172325 0.127992 H 9.584247 4.975897 9.007652 0.124316 H 9.067514 5.375164 11.085085 0.112779 H 9.518403 8.765393 5.668613 0.113690 H 9.573965 6.709694 5.668613 0.125523 H 8.665478 0.089786 20.933506 0.114467 H 12.028144 11.700421 19.509550 0.128708 H 8.177019 11.599476 20.344877 0.123431 H 8.693721 11.998743 22.422310 0.111798 H 4.690619 2.141782 17.005837 0.111998 H 4.635065 0.086083 17.005837 0.125400 H 10.871870 6.533750 20.933506 0.114444 H 11.061499 8.170309 19.509550 0.128049 H 7.808012 8.271252 20.344877 0.125523 H 7.291281 7.871979 22.422310 0.114475 H 7.742183 4.481765 17.005837 0.111998 H 7.797737 6.537464 17.005837 0.125392 H 3.767337 0.089797 13.078169 0.114104 H 7.509227 11.700428 14.502125 0.127921 H 11.360352 11.599485 13.666798 0.125639 H 10.843648 11.998758 11.589365 0.112960 H 7.742187 2.141782 17.005837 0.113704 H 7.797749 0.086083 17.005837 0.125533 H 8.665520 6.533761 13.078169 0.114738 H 8.475885 8.170316 14.502125 0.127987 H 4.624771 8.271261 13.666798 0.124307 H 5.141504 7.871994 11.589365 0.112782 H 4.690615 4.481765 17.005837 0.113707 H 4.635053 6.537464 17.005837 0.125523 C 6.177276 13.193935 1.033955 -0.145999 C 3.791076 0.688322 1.183606 0.093394 C 4.040153 1.406053 2.418910 -0.035673 C 3.081949 1.781742 3.353098 -0.090016 C 5.279121 1.839501 2.876027 -0.100167 C 4.718376 0.741577 0.149651 -0.147915 C 10.341112 10.630332 5.668613 -0.145808 C 6.868119 0.345214 5.668613 -0.090961 C 2.703423 6.676847 1.033955 -0.145322 C 8.641945 5.935269 1.183606 0.094800 C 8.392851 5.217535 2.418910 -0.035071 C 2.246442 4.841843 3.353098 -0.088903 C 7.153877 4.784086 2.876027 -0.104997 C 7.714660 5.882017 0.149651 -0.152755 C 5.644122 9.240437 5.668613 -0.145789 C 5.564840 6.278365 5.668613 -0.091052 C 9.807946 13.193922 10.303270 -0.147229 C 5.089593 0.688310 10.153619 0.094456 C 4.840513 1.406044 8.918315 -0.037208 C 5.798716 1.781736 7.984127 -0.087486 C 3.601544 1.839493 8.461198 -0.102613 C 4.162293 0.741562 11.187574 -0.148439 C 5.644119 10.630332 5.668613 -0.148575 C 2.012551 0.345214 5.668613 -0.090683 C 6.177224 6.676834 10.303270 -0.146687 C 7.343304 5.935257 10.153619 0.093805 C 7.592401 5.217526 8.918315 -0.037218 C 6.634211 4.841837 7.984127 -0.088673 C 8.831376 4.784078 8.461198 -0.100462 C 8.270589 5.882002 11.187574 -0.148506 C 10.341115 9.240437 5.668613 -0.148545 C 3.315808 6.278365 5.668613 -0.091079 C 8.031742 0.053223 21.640495 -0.146005 C 10.417942 12.558836 21.490844 0.093384 C 10.168865 11.841105 20.255540 -0.035675 C 11.127069 11.465416 19.321352 -0.090011 C 8.929897 11.407657 19.798423 -0.100161 C 9.490642 12.505581 22.524799 -0.147908 C 3.867906 2.616826 17.005837 -0.145794 C 7.340899 12.901944 17.005837 -0.090948 C 11.505595 6.570311 21.640495 -0.145328 C 5.567073 7.311889 21.490844 0.094791 C 5.816167 8.029623 20.255540 -0.035073 C 11.962576 8.405315 19.321352 -0.088898 C 7.055141 8.463072 19.798423 -0.104992 C 6.494358 7.365141 22.524799 -0.152749 C 8.564896 4.006721 17.005837 -0.145776 C 8.644178 6.968793 17.005837 -0.091038 C 4.401072 0.053236 12.371180 -0.147235 C 9.119425 12.558848 12.520831 0.094445 C 9.368505 11.841114 13.756135 -0.037211 C 8.410302 11.465422 14.690323 -0.087481 C 10.607474 11.407665 14.213252 -0.102603 C 10.046725 12.505596 11.486876 -0.148433 C 8.564899 2.616826 17.005837 -0.148563 C 12.196467 12.901944 17.005837 -0.090682 C 8.031794 6.570324 12.371180 -0.146692 C 6.865714 7.311901 12.520831 0.093795 C 6.616617 8.029632 13.756135 -0.037221 C 7.574807 8.405321 14.690323 -0.088668 C 5.377642 8.463080 14.213252 -0.100452 C 5.938429 7.365156 11.486876 -0.148499 C 3.867903 4.006721 17.005837 -0.148532 C 10.893210 6.968793 17.005837 -0.091078 C 4.440314 11.325280 5.668613 0.092354 C 4.440312 12.775317 5.668613 -0.042906 C 4.440320 8.545489 5.668613 0.092311 C 4.440322 7.095452 5.668613 -0.042764 C 9.768704 1.921878 17.005837 0.092365 C 9.768706 0.471841 17.005837 -0.042909 C 9.768698 4.701669 17.005837 0.092323 C 9.768696 6.151706 17.005837 -0.042768 N 3.728672 2.447545 4.387960 -0.101587 N 5.086576 2.483048 4.093192 -0.086198 N 7.297661 1.667283 5.668613 -0.090833 N 8.704305 4.176038 4.387960 -0.101731 N 7.346404 4.140536 4.093192 -0.084582 N 5.135298 4.956296 5.668613 -0.090722 N 5.151990 2.447541 6.949265 -0.101217 N 3.794086 2.483043 7.244033 -0.087249 N 1.583005 1.667283 5.668613 -0.090172 N 7.280951 4.176034 6.949265 -0.099268 N 8.638851 4.140531 7.244033 -0.088235 N 3.745354 4.956296 5.668613 -0.089992 N 10.480346 10.799613 18.286490 -0.101601 N 9.122442 10.764110 18.581258 -0.086203 N 6.911357 11.579875 17.005837 -0.090836 N 5.504713 9.071120 18.286490 -0.101745 N 6.862614 9.106622 18.581258 -0.084587 N 9.073720 8.290862 17.005837 -0.090724 N 9.057028 10.799617 15.725185 -0.101225 N 10.414932 10.764115 15.430417 -0.087259 N 12.626013 11.579875 17.005837 -0.090168 N 6.928067 9.071124 15.725185 -0.099275 N 5.570167 9.106627 15.430417 -0.088245 N 10.463664 8.290862 17.005837 -0.089988 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 Fe 6.216481 3.311790 5.440054 0.401473 104.059253 0.15298519E+04 0.47301994E+05 19.508584 13.779816 0.543148 1.925692 0.995497 62.577747 180.698401 0.425606 0.465445 -1.077863 0.000299 0.000302 0.014079 0.014085 -0.005217 -0.000648 -0.001339 -0.031858 0.019641 -0.020062 0.006366 0.013697 26.768515 27.882237 0.460556 0.000220 26.823969 0.000121 25.599339 0.949873 2 Fe 2.664178 3.311789 5.897171 0.404048 103.919544 0.15271357E+04 0.47202968E+05 19.501559 13.774700 0.533930 1.923244 0.995475 62.556129 180.681361 0.425301 0.465927 -1.077448 -0.000230 -0.000024 -0.013906 0.013908 0.005687 0.000345 -0.000359 -0.032134 0.023695 -0.020998 0.007887 0.013111 26.759078 27.869445 -0.478130 -0.000524 26.799087 0.000169 25.608701 0.952826 3 Fe 7.992537 9.935368 17.234396 0.401494 104.058725 0.15298438E+04 0.47301666E+05 19.508502 13.779770 0.543127 1.925689 0.995497 62.577414 180.697123 0.425607 0.465445 -1.077863 -0.000299 -0.000302 -0.014084 0.014091 -0.005149 -0.000645 -0.001341 -0.031846 0.019524 -0.020016 0.006326 0.013690 26.768371 27.882088 0.460609 0.000219 26.823791 0.000120 25.599235 0.950915 4 Fe 11.544840 9.935369 16.777279 0.404119 103.916844 0.15270904E+04 0.47201211E+05 19.501264 13.774520 0.533866 1.923236 0.995475 62.554580 180.676109 0.425303 0.465929 -1.077448 0.000230 0.000024 0.013897 0.013899 0.005736 0.000346 -0.000360 -0.032054 0.023740 -0.020985 0.007902 0.013083 26.758627 27.868952 -0.478180 -0.000524 26.798609 0.000170 25.608321 0.954226 5 H 5.543540 13.157372 1.740944 0.114473 1.115531 0.81412243E+01 0.79864254E+02 1.748027 1.646905 -0.866030 2.466874 0.998819 3.405869 9.373001 0.499764 1.249334 -0.716867 -0.025472 -0.003527 0.027248 0.037466 0.011054 -0.007907 0.007439 0.013658 0.009030 -0.019361 0.006167 0.013194 1.782509 1.760411 0.039736 -0.427652 1.442016 0.163907 2.145099 -0.000165 6 H 2.180874 1.546737 3.164900 0.128713 1.021095 0.75742602E+01 0.74359411E+02 1.759699 1.677521 -1.226230 2.311021 0.994149 3.673642 10.754800 0.447799 1.393244 -0.684590 -0.043433 -0.014767 -0.020634 0.050301 0.004781 0.004917 0.007776 0.028620 -0.014132 -0.016973 -0.002138 0.019110 1.802706 2.256643 0.163268 0.022503 1.533800 0.112741 1.617677 -0.000175 7 H 6.031999 1.647682 2.329573 0.123438 1.117702 0.82003260E+01 0.81217138E+02 1.792689 1.687734 -1.031147 2.389763 0.997607 3.562233 10.103063 0.474768 1.302591 -0.703943 0.028140 -0.016773 -0.035282 0.048145 -0.001691 -0.006629 0.014096 0.024353 0.014133 -0.022060 0.004292 0.017768 1.826135 2.173982 -0.083175 -0.331730 1.466933 0.179421 1.837490 -0.000503 8 H 5.515297 1.248415 0.252140 0.111793 1.159321 0.86023785E+01 0.84998954E+02 1.747579 1.658271 -0.925530 2.435873 0.998423 3.379971 9.137361 0.517115 1.198737 -0.729083 0.031779 0.020667 0.001493 0.037937 0.012418 -0.006037 0.005329 0.013898 0.012864 -0.018919 0.005897 0.013023 1.765189 1.991640 0.418583 0.135063 1.649943 0.212755 1.653983 -0.000094 9 H 9.518399 11.105376 5.668613 0.111980 1.058900 0.75679185E+01 0.73024290E+02 1.696160 1.592691 -0.837060 2.479607 0.998946 3.398692 9.329271 0.505007 1.256949 -0.714533 -0.031779 0.017983 -0.000220 0.036515 -0.001630 -0.000190 0.000169 0.003969 -0.055975 -0.018660 0.006762 0.011899 1.732992 2.008589 -0.364042 -0.002731 1.916519 0.007545 1.273869 -0.000203 10 H 9.573953 13.161075 5.668613 0.125402 1.042595 0.76042411E+01 0.74344878E+02 1.751096 1.655345 -1.044604 2.390218 0.996668 3.584335 10.297490 0.463616 1.351302 -0.693392 -0.036510 -0.031487 0.001253 0.048228 0.006744 -0.000152 -0.000939 0.009415 -0.059227 -0.019778 0.001674 0.018104 1.794258 2.203347 0.239541 -0.001166 1.784935 0.014611 1.394491 -0.000339 11 H 3.337148 6.713408 1.740944 0.114449 1.115774 0.81404813E+01 0.79829432E+02 1.745618 1.644721 -0.855499 2.470690 0.998916 3.404938 9.358974 0.501219 1.246137 -0.717557 0.025586 0.003105 0.027540 0.037719 0.011329 0.007885 -0.007534 0.013267 0.008897 -0.019538 0.006366 0.013172 1.780009 1.757891 0.039628 0.426875 1.440211 -0.163556 2.141924 -0.000168 12 H 3.147519 5.076849 3.164900 0.128054 1.025637 0.76165502E+01 0.74881971E+02 1.764941 1.682178 -1.231400 2.307936 0.994099 3.683526 10.792996 0.447168 1.393210 -0.684565 0.043600 0.014551 -0.020526 0.050339 0.004790 -0.004962 -0.007863 0.028605 -0.015095 -0.017018 -0.002248 0.019266 1.808213 2.264645 0.164134 -0.022585 1.537842 -0.113258 1.622153 -0.000182 13 H 6.401006 4.975906 2.329573 0.125530 1.110371 0.81360823E+01 0.80428827E+02 1.785583 1.681727 -1.025616 2.392873 0.997629 3.549712 10.060606 0.475316 1.303548 -0.703759 -0.027304 0.017133 -0.034804 0.047438 -0.001512 0.006666 -0.013925 0.024561 0.013971 -0.022009 0.004340 0.017669 1.818667 2.163919 -0.082384 0.328922 1.462157 -0.178112 1.829926 -0.000515 14 H 6.917737 5.375179 0.252140 0.114470 1.152065 0.85395171E+01 0.84257324E+02 1.743825 1.655048 -0.933484 2.434232 0.998311 3.367346 9.108752 0.516075 1.202871 -0.728161 -0.030546 -0.019944 0.002033 0.036538 0.012743 0.006205 -0.005217 0.014055 0.013967 -0.019340 0.006037 0.013303 1.761293 1.986774 0.416835 -0.134413 1.646467 -0.211920 1.650638 -0.000095 15 H 6.466835 8.765393 5.668613 0.111980 1.058873 0.75676022E+01 0.73019859E+02 1.696072 1.592611 -0.837049 2.479612 0.998946 3.398565 9.328577 0.505046 1.256876 -0.714549 0.031781 -0.017984 0.000285 0.036517 -0.001631 -0.000159 -0.000255 0.003969 -0.055970 -0.018660 0.006763 0.011898 1.732902 2.008477 -0.364017 0.002728 1.916417 -0.007549 1.273811 -0.000202 16 H 6.411281 6.709694 5.668613 0.125394 1.042834 0.76065658E+01 0.74375692E+02 1.751572 1.655752 -1.045214 2.389931 0.996662 3.585303 10.301918 0.463480 1.351553 -0.693338 0.036508 0.031490 0.001132 0.048226 0.006756 -0.000190 0.000376 0.009426 -0.059169 -0.019731 0.001633 0.018099 1.794768 2.204069 0.239623 0.001170 1.785429 -0.014622 1.394806 -0.000348 17 H 10.441681 13.157361 9.596281 0.114108 1.115508 0.81398155E+01 0.79819460E+02 1.745085 1.644476 -0.852092 2.471978 0.998900 3.405931 9.360808 0.501349 1.245867 -0.717612 0.026197 -0.002927 -0.027606 0.038170 -0.011181 -0.007450 -0.007292 0.013526 0.009382 -0.019180 0.006294 0.012886 1.779338 1.757315 -0.039675 -0.426066 1.440055 -0.163451 2.140643 -0.000154 18 H 6.699791 1.546730 8.172325 0.127926 1.023131 0.75896737E+01 0.74526855E+02 1.759823 1.677449 -1.220492 2.312515 0.994349 3.674480 10.748166 0.448652 1.390295 -0.685153 0.043743 -0.014646 0.020257 0.050381 -0.004880 0.005043 -0.008104 0.028758 -0.014293 -0.017313 -0.002016 0.019329 1.802865 2.257680 -0.163554 0.022732 1.533611 -0.112655 1.617305 -0.000174 19 H 2.848666 1.647673 9.007652 0.125648 1.113591 0.81655419E+01 0.80806891E+02 1.790179 1.685626 -1.033624 2.389865 0.997659 3.555829 10.089019 0.474323 1.304875 -0.703459 -0.027259 -0.016481 0.034845 0.047210 0.001928 -0.006642 -0.013942 0.024197 0.013693 -0.021829 0.004071 0.017758 1.823456 2.170347 0.082952 -0.330769 1.465207 -0.178979 1.834815 -0.000482 20 H 3.365370 1.248400 11.085085 0.112958 1.159300 0.86038970E+01 0.85044267E+02 1.750138 1.660436 -0.932387 2.433483 0.998356 3.378973 9.145617 0.515675 1.201657 -0.728412 -0.031364 0.020127 -0.001760 0.037308 -0.012583 -0.005929 -0.005439 0.014073 0.013320 -0.019162 0.006121 0.013041 1.767859 1.995082 -0.419820 0.135481 1.652359 -0.213298 1.656138 -0.000080 21 H 6.466831 11.105376 5.668613 0.113687 1.053261 0.75198642E+01 0.72456865E+02 1.691526 1.588748 -0.836736 2.480760 0.998958 3.388887 9.300618 0.505016 1.258726 -0.714165 0.030865 0.017508 -0.000101 0.035485 0.001825 0.000245 -0.000073 0.003861 -0.055943 -0.018650 0.006668 0.011981 1.728092 2.002309 0.362147 -0.002714 1.910847 -0.007511 1.271121 -0.000200 22 H 6.411269 13.161075 5.668613 0.125534 1.042401 0.76039504E+01 0.74360937E+02 1.752860 1.656849 -1.048708 2.388378 0.996507 3.586605 10.314204 0.462639 1.353810 -0.692888 0.036713 -0.031272 -0.001136 0.048240 -0.006855 0.000116 0.000594 0.009454 -0.059105 -0.019718 0.001540 0.018178 1.796141 2.206218 -0.240043 -0.001166 1.786572 -0.014629 1.395633 -0.000337 23 H 5.543498 6.713397 9.596281 0.114743 1.115719 0.81426326E+01 0.79877460E+02 1.747739 1.646651 -0.865867 2.466653 0.998772 3.405946 9.371620 0.500009 1.248732 -0.716989 -0.025768 0.002594 -0.027442 0.037733 -0.011450 0.007571 0.007310 0.013270 0.009122 -0.019373 0.006323 0.013051 1.782187 1.760139 -0.039735 0.427507 1.441827 0.163815 2.144596 -0.000158 24 H 5.733133 5.076842 8.172325 0.127992 1.023904 0.75951257E+01 0.74566715E+02 1.757836 1.675801 -1.207459 2.317494 0.994462 3.672423 10.728439 0.449940 1.386567 -0.685862 -0.043701 0.014691 0.020354 0.050398 -0.004717 -0.005011 0.007973 0.028742 -0.014381 -0.017177 -0.002060 0.019237 1.800739 2.254126 -0.163021 -0.022505 1.532243 0.112475 1.615849 -0.000179 25 H 9.584247 4.975897 9.007652 0.124316 1.117523 0.81978250E+01 0.81175487E+02 1.791280 1.686522 -1.028027 2.391429 0.997708 3.560248 10.092042 0.475404 1.301118 -0.704235 0.027602 0.016497 0.034736 0.047335 0.001947 0.006968 0.014458 0.024447 0.014145 -0.022394 0.004032 0.018362 1.824608 2.172033 0.083097 0.331378 1.465940 0.179125 1.835850 -0.000499 26 H 9.067514 5.375164 11.085085 0.112779 1.154050 0.85534918E+01 0.84390006E+02 1.741841 1.653221 -0.920564 2.438530 0.998448 3.371532 9.105791 0.518094 1.198257 -0.729204 0.031133 -0.020780 -0.002237 0.037498 -0.012455 0.006135 0.005216 0.014272 0.013384 -0.019059 0.005868 0.013191 1.759254 1.984431 -0.416259 -0.134308 1.644668 0.211564 1.648663 -0.000082 27 H 9.518403 8.765393 5.668613 0.113690 1.053221 0.75195384E+01 0.72453171E+02 1.691504 1.588730 -0.836692 2.480789 0.998958 3.388878 9.300654 0.505009 1.258753 -0.714159 -0.030865 -0.017514 0.000043 0.035488 0.001827 0.000270 0.000353 0.003857 -0.055954 -0.018658 0.006672 0.011987 1.728070 2.002263 0.362127 0.002711 1.910841 0.007507 1.271105 -0.000199 28 H 9.573965 6.709694 5.668613 0.125523 1.042533 0.76054212E+01 0.74379584E+02 1.753058 1.657047 -1.048949 2.388254 0.996502 3.587102 10.316232 0.462592 1.353872 -0.692874 -0.036731 0.031284 -0.001280 0.048264 -0.006846 0.000073 -0.000715 0.009479 -0.059179 -0.019747 0.001553 0.018194 1.796340 2.206406 -0.240050 0.001162 1.786826 0.014636 1.395787 -0.000347 29 H 8.665478 0.089786 20.933506 0.114467 1.115555 0.81414482E+01 0.79867053E+02 1.748056 1.646930 -0.866053 2.466860 0.998819 3.405922 9.373203 0.499758 1.249339 -0.716865 0.025473 0.003526 -0.027246 0.037466 0.011054 -0.007907 0.007440 0.013659 0.009030 -0.019362 0.006168 0.013194 1.782539 1.760439 0.039737 -0.427661 1.442038 0.163913 2.145140 -0.000036 30 H 12.028144 11.700421 19.509550 0.128708 1.021086 0.75741820E+01 0.74358483E+02 1.759695 1.677517 -1.226237 2.311020 0.994149 3.673625 10.754754 0.447798 1.393252 -0.684589 0.043434 0.014766 0.020636 0.050303 0.004781 0.004917 0.007775 0.028621 -0.014132 -0.016972 -0.002138 0.019111 1.802702 2.256638 0.163269 0.022504 1.533796 0.112742 1.617673 -0.000100 31 H 8.177019 11.599476 20.344877 0.123431 1.117682 0.82001450E+01 0.81214966E+02 1.792680 1.687725 -1.031149 2.389768 0.997607 3.562192 10.102951 0.474765 1.302606 -0.703940 -0.028141 0.016772 0.035283 0.048147 -0.001691 -0.006629 0.014095 0.024353 0.014131 -0.022060 0.004292 0.017768 1.826125 2.173971 -0.083176 -0.331730 1.466926 0.179420 1.837479 -0.000390 32 H 8.693721 11.998743 22.422310 0.111798 1.159293 0.86021012E+01 0.84995325E+02 1.747533 1.658230 -0.925504 2.435886 0.998423 3.379913 9.137085 0.517130 1.198716 -0.729088 -0.031779 -0.020667 -0.001491 0.037938 0.012418 -0.006037 0.005329 0.013898 0.012865 -0.018919 0.005897 0.013023 1.765141 1.991587 0.418567 0.135057 1.649901 0.212745 1.653937 -0.000118 33 H 4.690619 2.141782 17.005837 0.111998 1.058908 0.75679814E+01 0.73024958E+02 1.696154 1.592685 -0.837057 2.479606 0.998946 3.398696 9.329248 0.505014 1.256930 -0.714536 0.031777 -0.017983 0.000220 0.036513 -0.001630 -0.000190 0.000169 0.003967 -0.055972 -0.018659 0.006762 0.011898 1.732986 2.008581 -0.364040 -0.002731 1.916511 0.007545 1.273865 -0.000013 34 H 4.635065 0.086083 17.005837 0.125400 1.042611 0.76043859E+01 0.74346715E+02 1.751120 1.655365 -1.044636 2.390203 0.996667 3.584372 10.297656 0.463611 1.351310 -0.693391 0.036510 0.031486 -0.001253 0.048228 0.006743 -0.000152 -0.000939 0.009415 -0.059229 -0.019779 0.001674 0.018104 1.794283 2.203384 0.239548 -0.001166 1.784958 0.014611 1.394506 -0.000184 35 H 10.871870 6.533750 20.933506 0.114444 1.115797 0.81407063E+01 0.79832256E+02 1.745648 1.644748 -0.855522 2.470676 0.998916 3.404991 9.359181 0.501213 1.246143 -0.717556 -0.025587 -0.003105 -0.027538 0.037719 0.011329 0.007885 -0.007535 0.013268 0.008896 -0.019539 0.006367 0.013172 1.780040 1.757920 0.039629 0.426884 1.440234 -0.163562 2.141966 -0.000038 36 H 11.061499 8.170309 19.509550 0.128049 1.025629 0.76164806E+01 0.74881146E+02 1.764938 1.682175 -1.231409 2.307934 0.994099 3.683511 10.792956 0.447166 1.393218 -0.684564 -0.043601 -0.014551 0.020528 0.050341 0.004790 -0.004962 -0.007862 0.028605 -0.015094 -0.017018 -0.002249 0.019267 1.808210 2.264642 0.164135 -0.022586 1.537839 -0.113259 1.622150 -0.000106 37 H 7.808012 8.271252 20.344877 0.125523 1.110350 0.81358943E+01 0.80426577E+02 1.785573 1.681718 -1.025616 2.392879 0.997629 3.549670 10.060492 0.475313 1.303563 -0.703756 0.027305 -0.017133 0.034806 0.047440 -0.001513 0.006666 -0.013925 0.024561 0.013969 -0.022008 0.004339 0.017669 1.818657 2.163908 -0.082384 0.328921 1.462149 -0.178110 1.829914 -0.000402 38 H 7.291281 7.871979 22.422310 0.114475 1.152036 0.85392287E+01 0.84253560E+02 1.743778 1.655005 -0.933456 2.434246 0.998311 3.367286 9.108467 0.516090 1.202850 -0.728166 0.030546 0.019944 -0.002032 0.036538 0.012743 0.006205 -0.005216 0.014055 0.013967 -0.019340 0.006037 0.013303 1.761244 1.986718 0.416818 -0.134407 1.646422 -0.211909 1.650591 -0.000119 39 H 7.742183 4.481765 17.005837 0.111998 1.058881 0.75676672E+01 0.73020550E+02 1.696066 1.592606 -0.837046 2.479611 0.998946 3.398570 9.328556 0.505053 1.256857 -0.714553 -0.031779 0.017984 -0.000284 0.036516 -0.001632 -0.000159 -0.000254 0.003968 -0.055968 -0.018659 0.006763 0.011897 1.732895 2.008470 -0.364015 0.002728 1.916409 -0.007549 1.273806 -0.000013 40 H 7.797737 6.537464 17.005837 0.125392 1.042849 0.76067105E+01 0.74377520E+02 1.751595 1.655772 -1.045245 2.389916 0.996661 3.585340 10.302080 0.463475 1.351560 -0.693336 -0.036508 -0.031490 -0.001132 0.048226 0.006755 -0.000190 0.000376 0.009426 -0.059170 -0.019732 0.001633 0.018099 1.794792 2.204104 0.239629 0.001170 1.785452 -0.014623 1.394821 -0.000193 41 H 3.767337 0.089797 13.078169 0.114104 1.115534 0.81400490E+01 0.79822269E+02 1.745105 1.644494 -0.852119 2.471960 0.998900 3.405978 9.360947 0.501349 1.245858 -0.717614 -0.026198 0.002926 0.027605 0.038169 -0.011181 -0.007451 -0.007293 0.013527 0.009381 -0.019181 0.006294 0.012887 1.779359 1.757334 -0.039676 -0.426073 1.440070 -0.163455 2.140671 -0.000029 42 H 7.509227 11.700428 14.502125 0.127921 1.023120 0.75895775E+01 0.74525729E+02 1.759819 1.677446 -1.220508 2.312511 0.994349 3.674459 10.748117 0.448649 1.390307 -0.685151 -0.043744 0.014645 -0.020259 0.050383 -0.004880 0.005044 -0.008103 0.028759 -0.014293 -0.017313 -0.002017 0.019329 1.802862 2.257676 -0.163554 0.022733 1.533608 -0.112655 1.617302 -0.000100 43 H 11.360352 11.599485 13.666798 0.125639 1.113568 0.81653224E+01 0.80804223E+02 1.790164 1.685613 -1.033624 2.389871 0.997659 3.555777 10.088860 0.474320 1.304889 -0.703457 0.027260 0.016480 -0.034847 0.047212 0.001928 -0.006642 -0.013941 0.024197 0.013690 -0.021828 0.004070 0.017758 1.823442 2.170330 0.082952 -0.330769 1.465196 -0.178977 1.834799 -0.000374 44 H 10.843648 11.998758 11.589365 0.112960 1.159277 0.86036664E+01 0.85041345E+02 1.750109 1.660410 -0.932357 2.433499 0.998357 3.378927 9.145432 0.515681 1.201651 -0.728414 0.031364 -0.020128 0.001758 0.037309 -0.012583 -0.005929 -0.005439 0.014073 0.013321 -0.019162 0.006121 0.013041 1.767829 1.995049 -0.419810 0.135477 1.652332 -0.213291 1.656108 -0.000102 45 H 7.742187 2.141782 17.005837 0.113704 1.053266 0.75199026E+01 0.72457222E+02 1.691516 1.588739 -0.836731 2.480760 0.998958 3.388885 9.300567 0.505025 1.258706 -0.714169 -0.030862 -0.017508 0.000101 0.035483 0.001825 0.000245 -0.000073 0.003859 -0.055939 -0.018649 0.006668 0.011980 1.728082 2.002296 0.362145 -0.002714 1.910835 -0.007511 1.271115 -0.000011 46 H 7.797749 0.086083 17.005837 0.125533 1.042414 0.76040737E+01 0.74362526E+02 1.752882 1.656868 -1.048745 2.388362 0.996506 3.586639 10.314366 0.462634 1.353820 -0.692886 -0.036714 0.031271 0.001136 0.048240 -0.006855 0.000116 0.000595 0.009454 -0.059106 -0.019719 0.001540 0.018178 1.796164 2.206252 -0.240049 -0.001166 1.786594 -0.014629 1.395648 -0.000184 47 H 8.665520 6.533761 13.078169 0.114738 1.115745 0.81428668E+01 0.79880287E+02 1.747760 1.646669 -0.865894 2.466635 0.998772 3.405994 9.371766 0.500008 1.248725 -0.716991 0.025769 -0.002593 0.027440 0.037732 -0.011450 0.007571 0.007311 0.013270 0.009121 -0.019374 0.006323 0.013051 1.782209 1.760159 -0.039736 0.427514 1.441843 0.163820 2.144626 -0.000032 48 H 8.475885 8.170316 14.502125 0.127987 1.023894 0.75950311E+01 0.74565600E+02 1.757831 1.675797 -1.207473 2.317491 0.994462 3.672402 10.728386 0.449938 1.386578 -0.685860 0.043702 -0.014691 -0.020356 0.050399 -0.004717 -0.005012 0.007972 0.028743 -0.014380 -0.017177 -0.002061 0.019238 1.800735 2.254120 -0.163021 -0.022506 1.532240 0.112475 1.615844 -0.000104 49 H 4.624771 8.271261 13.666798 0.124307 1.117499 0.81976044E+01 0.81172802E+02 1.791265 1.686508 -1.028026 2.391436 0.997708 3.560196 10.091882 0.475402 1.301132 -0.704233 -0.027603 -0.016496 -0.034739 0.047337 0.001947 0.006969 0.014457 0.024447 0.014142 -0.022393 0.004031 0.018362 1.824592 2.172015 0.083097 0.331377 1.465928 0.179123 1.835834 -0.000390 50 H 5.141504 7.871994 11.589365 0.112782 1.154027 0.85532619E+01 0.84387085E+02 1.741811 1.653194 -0.920535 2.438544 0.998448 3.371486 9.105601 0.518101 1.198249 -0.729206 -0.031133 0.020780 0.002235 0.037498 -0.012456 0.006135 0.005216 0.014272 0.013385 -0.019059 0.005868 0.013191 1.759222 1.984395 -0.416249 -0.134305 1.644639 0.211557 1.648632 -0.000103 51 H 4.690615 4.481765 17.005837 0.113707 1.053227 0.75195835E+01 0.72453606E+02 1.691495 1.588722 -0.836688 2.480789 0.998958 3.388877 9.300606 0.505018 1.258732 -0.714163 0.030863 0.017514 -0.000043 0.035486 0.001827 0.000270 0.000353 0.003855 -0.055951 -0.018657 0.006671 0.011986 1.728060 2.002251 0.362125 0.002711 1.910829 0.007507 1.271099 -0.000011 52 H 4.635053 6.537464 17.005837 0.125523 1.042546 0.76055503E+01 0.74381243E+02 1.753080 1.657066 -1.048986 2.388238 0.996502 3.587137 10.316396 0.462586 1.353881 -0.692872 0.036731 -0.031283 0.001280 0.048264 -0.006846 0.000073 -0.000715 0.009479 -0.059180 -0.019748 0.001554 0.018194 1.796363 2.206440 -0.240056 0.001162 1.786848 0.014636 1.395802 -0.000192 53 C 6.177276 13.193935 1.033955 -0.145999 36.849876 0.44690661E+03 0.10585980E+05 9.650117 7.049733 0.099003 1.996498 0.999666 29.845089 86.296723 0.620058 0.417023 -1.063159 0.004097 -0.009905 -0.019700 0.022427 0.003594 -0.032409 0.007373 0.013910 0.038335 -0.029746 -0.010123 0.039869 11.799761 9.074618 2.895771 1.110285 9.508091 6.430256 16.816574 0.002502 54 C 3.791076 0.688322 1.183606 0.093394 39.422393 0.40532182E+03 0.93377007E+04 10.200796 6.769190 -0.210178 1.941577 0.999221 26.603246 75.026860 0.627136 0.423940 -1.062385 -0.002134 0.000434 -0.001232 0.002502 0.001651 0.003412 0.023179 0.006799 0.034775 -0.024215 -0.002866 0.027081 13.811512 9.183688 2.773160 1.073054 10.663670 8.605385 21.587178 0.003818 55 C 4.040153 1.406053 2.418910 -0.035673 45.487247 0.44662425E+03 0.10535651E+05 11.079192 6.997338 0.024813 1.989953 0.999393 28.289261 80.575976 0.631586 0.411107 -1.071214 -0.002640 -0.003979 -0.012902 0.013757 0.013270 -0.007522 0.013616 0.020082 0.022296 -0.027311 0.012703 0.014607 15.617509 10.900846 1.972985 2.106361 11.637902 10.658223 24.313779 0.010855 56 C 3.081949 1.781742 3.353098 -0.090016 34.463428 0.46549891E+03 0.11197307E+05 9.365949 7.297964 0.036898 1.976327 0.999691 30.305197 89.814255 0.593465 0.429058 -1.050156 0.005277 0.033872 0.043419 0.055321 0.003426 0.022598 -0.004063 0.009741 -0.026125 -0.025186 0.000604 0.024582 11.134229 12.139518 0.626468 -1.131528 7.869827 4.393567 13.393343 0.004740 57 C 5.279121 1.839501 2.876027 -0.100167 34.588755 0.45355835E+03 0.10814773E+05 9.295244 7.150774 0.090204 1.991365 0.999618 30.123903 88.227208 0.607600 0.422770 -1.056443 0.007773 0.028868 0.054160 0.061864 -0.005180 -0.009987 0.021948 0.029104 0.044459 -0.032211 0.001733 0.030478 10.909284 12.139914 1.284780 0.544892 7.490460 4.487498 13.097478 -0.003354 58 C 4.718376 0.741577 0.149651 -0.147915 37.292106 0.44547404E+03 0.10544366E+05 9.731076 7.041357 0.075549 1.988055 0.999671 29.916347 86.492336 0.619992 0.417370 -1.062858 -0.010770 -0.008137 -0.015701 0.020706 0.028672 0.007057 0.005239 0.027953 -0.032275 -0.026552 -0.012273 0.038825 11.973255 8.635150 1.910695 -0.274387 8.900269 6.354559 18.384346 0.002224 59 C 10.341112 10.630332 5.668613 -0.145808 38.033937 0.45040620E+03 0.10690361E+05 9.870290 7.089595 0.099230 1.996358 0.999709 29.902473 86.567141 0.616664 0.418475 -1.062170 0.008329 -0.018450 0.000183 0.020244 -0.027223 -0.000732 0.000895 0.013079 -0.073322 -0.024467 -0.015770 0.040237 12.188501 10.004109 1.130352 -0.032783 21.653071 0.100348 4.908323 0.001777 60 C 6.868119 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4.956296 5.668613 -0.089992 40.683965 0.51708432E+03 0.12513113E+05 10.048571 7.424036 -0.216612 1.954592 0.999284 27.506252 76.526863 0.633216 0.399715 -1.090805 0.079106 0.082380 -0.005830 0.114360 -0.020221 0.007488 0.001384 0.059991 -0.105279 -0.036298 -0.017935 0.054233 12.826547 14.602596 2.210336 0.862914 17.493409 -0.056417 6.383637 -0.000819 137 N 10.480346 10.799613 18.286490 -0.101601 40.680378 0.53226959E+03 0.12990560E+05 10.124992 7.602243 -0.288694 1.927488 0.999059 27.929991 78.360078 0.616349 0.407177 -1.084399 -0.068714 0.034655 0.092485 0.120317 0.013599 0.003506 0.007667 0.076832 -0.074698 -0.033868 -0.019623 0.053492 12.807926 14.490928 0.313668 -0.987214 9.245992 4.730216 14.686856 -0.004717 138 N 9.122442 10.764110 18.581258 -0.086203 40.352607 0.50594892E+03 0.12164209E+05 9.941514 7.295990 -0.066928 2.004336 0.999383 27.279350 75.385954 0.645707 0.394542 -1.095530 0.091894 0.047585 0.054059 0.116753 -0.006655 -0.030662 0.014579 0.077524 -0.024631 -0.041774 -0.017077 0.058851 12.696713 14.563609 2.334124 2.789209 8.911801 4.983211 14.614729 -0.000221 139 N 6.911357 11.579875 17.005837 -0.090836 40.807118 0.51870282E+03 0.12564658E+05 10.076203 7.441457 -0.216548 1.953718 0.999273 27.560834 76.767767 0.631605 0.400340 -1.090156 -0.078534 0.082615 -0.005320 0.114110 0.021253 -0.007208 0.001365 0.059937 -0.106438 -0.036627 -0.018314 0.054940 12.865419 14.646552 -2.224326 -0.865653 17.550944 -0.055170 6.398761 -0.000967 140 N 5.504713 9.071120 18.286490 -0.101745 40.688337 0.53240850E+03 0.12994863E+05 10.127393 7.604139 -0.291358 1.926655 0.999012 27.930876 78.366597 0.616159 0.407274 -1.084329 0.067475 -0.034980 0.093002 0.120107 0.013776 -0.004219 -0.007662 0.075738 -0.072948 -0.033434 -0.019414 0.052848 12.810718 14.494969 0.313789 0.988162 9.247783 -4.731266 14.689401 -0.004517 141 N 6.862614 9.106622 18.581258 -0.084587 40.266460 0.50474939E+03 0.12127296E+05 9.924893 7.285341 -0.058033 2.007344 0.999428 27.247616 75.255480 0.646491 0.394326 -1.095759 -0.092063 -0.048534 0.056090 0.118225 -0.007004 0.031459 -0.014594 0.077276 -0.024285 -0.041727 -0.017710 0.059437 12.673534 14.537742 2.329350 -2.782533 8.896921 -4.972329 14.585938 -0.000102 142 N 9.073720 8.290862 17.005837 -0.090724 40.796777 0.51855308E+03 0.12560032E+05 10.074510 7.440275 -0.216620 1.953800 0.999289 27.555955 76.749272 0.631673 0.400328 -1.090172 0.078518 -0.082432 -0.006276 0.114015 0.021323 0.008201 -0.001236 0.059556 -0.105790 -0.036640 -0.018231 0.054871 12.863294 14.642710 -2.223263 0.865902 17.548852 0.055173 6.398321 -0.000891 143 N 9.057028 10.799617 15.725185 -0.101225 40.652434 0.53184609E+03 0.12977242E+05 10.120458 7.599144 -0.289770 1.927392 0.999041 27.913510 78.296972 0.616503 0.407169 -1.084438 0.067729 0.034387 -0.092127 0.119403 -0.013703 0.004259 -0.007625 0.077230 -0.071015 -0.033837 -0.019369 0.053205 12.802050 14.484402 -0.314064 -0.987272 9.242726 -4.728071 14.679023 -0.004763 144 N 10.414932 10.764115 15.430417 -0.087259 40.434259 0.50702189E+03 0.12197166E+05 9.955822 7.304147 -0.061190 2.005658 0.999404 27.313888 75.517753 0.645253 0.394588 -1.095436 -0.092619 0.047860 -0.054927 0.117838 0.006782 -0.031158 -0.014591 0.077640 -0.026273 -0.041770 -0.017660 0.059430 12.718306 14.585798 -2.341362 2.798602 8.927315 -4.995572 14.641806 -0.000305 145 N 12.626013 11.579875 17.005837 -0.090168 40.688234 0.51715801E+03 0.12515001E+05 10.047951 7.423609 -0.215061 1.955030 0.999266 27.507202 76.523021 0.633374 0.399612 -1.090905 0.078867 0.082318 0.005831 0.114151 -0.020114 -0.007681 -0.001310 0.060017 -0.105524 -0.036395 -0.017862 0.054257 12.825528 14.602636 2.210401 -0.862721 17.490856 0.056428 6.383093 -0.000804 146 N 6.928067 9.071124 15.725185 -0.099275 40.578043 0.53075098E+03 0.12943149E+05 10.105660 7.589357 -0.291672 1.927277 0.998973 27.880567 78.168485 0.617172 0.406959 -1.084637 -0.067323 -0.033459 -0.091282 0.118256 -0.013779 -0.005488 0.007827 0.078306 -0.074755 -0.034267 -0.020273 0.054540 12.781587 14.462496 -0.314561 0.983917 9.229068 4.718925 14.653197 -0.004546 147 N 5.570167 9.106627 15.430417 -0.088245 40.471440 0.50757542E+03 0.12213755E+05 9.961332 7.308073 -0.062748 2.005004 0.999408 27.326466 75.561481 0.645091 0.394581 -1.095445 0.091799 -0.047772 -0.055835 0.117587 0.006190 0.030421 0.013327 0.076586 -0.026592 -0.040338 -0.017861 0.058199 12.725477 14.595937 -2.343907 -2.802023 8.931781 4.998045 14.648713 -0.000126 148 N 10.463664 8.290862 17.005837 -0.089988 40.683656 0.51708032E+03 0.12512990E+05 10.048525 7.424011 -0.216641 1.954586 0.999284 27.506088 76.526297 0.633217 0.399715 -1.090805 -0.079108 -0.082376 0.005827 0.114358 -0.020222 0.007488 0.001382 0.059979 -0.105282 -0.036299 -0.017931 0.054229 12.826468 14.602516 2.210294 0.862912 17.493281 -0.056414 6.383606 -0.000742 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 3.994220 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= 57424 The rms potential error without charges in kcal/mol is= 2.16132 The rms potential error with partial charges in kcal/mol is= 0.41417 The RRMSE value at monopole order= 0.19163 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.42841 The RRMSE value at monopole order with cloud penetration is= 0.19822 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.21171 The RRMSE value at dipole order= 0.09796 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.20525 The RRMSE value at dipole order with cloud penetration= 0.09496 ****************************************************** 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.