222 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 15.904000 0.000000 0.000000 }, { 7.952003 18.397485 0.000000 }, { 7.951982 0.584811 19.971452 }] Mn 21.681590 3.336816 17.418102 0.959943 Mn 23.850259 6.235623 18.231939 0.821476 Mn 21.681595 6.739143 12.539076 0.959129 Mn 7.946265 3.840336 11.725239 0.821189 Mn 10.126395 15.645480 2.553350 0.959922 Mn 7.957726 12.746673 1.739513 0.821478 Mn 10.126390 12.243153 7.432376 0.959118 Mn 23.861720 15.141960 8.246213 0.821195 Mn 7.963120 5.037980 14.978589 0.835062 Mn 7.940865 13.944316 4.992863 0.835050 H 10.884681 7.440270 19.236503 0.119956 H 11.484265 10.480427 16.628231 0.117164 H 19.429916 7.179872 1.673608 0.113406 H 5.531402 2.325910 10.696710 0.107282 H 27.591840 18.302652 13.410830 0.118526 H 26.608975 17.082863 11.713257 0.112546 H 11.349093 2.750930 2.530383 0.122825 H 13.623364 5.990877 3.415118 0.122478 H 13.333910 7.133767 5.627955 0.117818 H 12.316052 7.231265 7.700992 0.119453 H 10.116529 3.920328 6.842219 0.128043 H 10.377356 2.808421 4.619397 0.123189 H 10.884688 2.635689 10.720675 0.119328 H 19.436269 17.993017 13.328947 0.116707 H 11.477910 2.311276 8.312118 0.115695 H 21.435395 7.750049 19.260468 0.106610 H 19.639836 10.170792 16.546348 0.117223 H 18.656968 11.390581 18.243921 0.113134 H 19.301089 6.740218 7.455343 0.123032 H 5.671361 3.500271 6.570608 0.121896 H 5.381910 2.357381 4.357771 0.117087 H 4.364056 2.259883 2.284734 0.119260 H 18.068532 5.570820 3.143507 0.127137 H 18.329356 6.682727 5.366329 0.123663 H 20.923304 11.542026 0.734949 0.119957 H 20.323720 8.501869 3.343221 0.117164 H 12.378069 11.802424 18.297844 0.113406 H 26.276583 16.656386 9.274742 0.107283 H 4.216145 0.679644 6.560622 0.118527 H 5.199010 1.899433 8.258195 0.112546 H 20.458892 16.231366 17.441069 0.122826 H 18.184621 12.991419 16.556334 0.122478 H 18.474075 11.848529 14.343497 0.117818 H 19.491933 11.751031 12.270460 0.119454 H 21.691456 15.061968 13.129233 0.128043 H 21.430629 16.173875 15.352055 0.123190 H 20.923297 16.346607 9.250777 0.119328 H 12.371716 0.989279 6.642505 0.116707 H 20.330075 16.671020 11.659334 0.115695 H 10.372590 11.232247 0.710984 0.106611 H 12.168149 8.811504 3.425104 0.117223 H 13.151017 7.591715 1.727531 0.113133 H 12.506896 12.242078 12.516109 0.123030 H 26.136624 15.482025 13.400844 0.121896 H 26.426075 16.624915 15.613681 0.117087 H 27.443929 16.722413 17.686718 0.119258 H 13.739453 13.411476 16.827945 0.127137 H 13.478629 12.299569 14.605123 0.123663 C 10.510940 8.027864 16.684950 0.248896 C 3.759707 8.536009 0.130014 0.083607 C 11.174134 8.329895 19.057958 -0.181420 C 11.069169 8.846515 17.783180 0.043289 C 11.535157 10.143381 17.513965 -0.127902 C 19.744816 8.052110 1.466703 -0.119007 C 21.267771 2.000239 13.296593 0.270895 C 4.980646 1.579943 10.893229 -0.186884 C 20.661830 1.222442 12.198763 0.034451 C 27.760424 18.531850 12.504925 -0.118556 C 27.178338 17.812304 11.498963 -0.120602 C 4.394585 0.840905 9.837338 0.096650 C 13.235308 4.290673 1.451725 0.255151 C 11.614689 3.417313 3.153293 -0.126124 C 12.621413 4.365371 2.783821 0.040584 C 12.966529 5.351498 3.664162 -0.181813 C 12.360585 5.438325 4.945531 0.078772 C 12.691388 6.476125 5.869011 -0.141344 C 12.090215 6.533633 7.097854 -0.126408 C 11.132794 5.557439 7.480307 0.065695 C 10.778136 4.555029 6.596770 -0.185893 C 11.403164 4.472340 5.324789 0.085301 C 11.032601 3.455937 4.384333 -0.127859 C 10.493452 5.596767 8.810805 0.235968 C 10.510942 2.048095 13.272228 0.248512 C 11.711697 0.955139 9.855712 0.084031 C 11.174141 1.746064 10.899220 -0.180857 C 11.069173 1.229444 12.173998 0.043548 C 19.487163 18.330063 12.443213 -0.127742 C 11.792809 1.439038 8.519023 -0.121829 C 21.267769 8.075720 16.660585 0.269205 C 20.884640 8.496016 19.063949 -0.184445 C 20.661826 8.853517 17.758415 0.034029 C 19.808418 9.941594 17.452253 -0.117494 C 19.226331 10.661140 18.458215 -0.121137 C 12.346595 8.650243 0.148388 0.096006 C 21.187302 5.200475 8.534001 0.254294 C 19.566686 6.073835 6.832433 -0.125606 C 20.573409 5.125777 7.201905 0.040673 C 5.014526 4.139650 6.321564 -0.181239 C 4.408585 4.052823 5.040195 0.079516 C 4.739389 3.015023 4.116715 -0.142156 C 4.138219 2.957515 2.887872 -0.125413 C 3.180798 3.933709 2.505419 0.066419 C 18.730139 4.936119 3.388956 -0.186296 C 19.355165 5.018808 4.660937 0.085981 C 18.984601 6.035211 5.601393 -0.128991 C 2.541459 3.894381 1.174921 0.236309 C 21.297045 10.954432 3.286502 0.248896 C 12.144278 10.446287 19.841438 0.083606 C 20.633851 10.652401 0.913494 -0.181421 C 20.738816 10.135781 2.188272 0.043288 C 20.272828 8.838915 2.457487 -0.127898 C 12.063169 10.930186 18.504749 -0.119004 C 10.540214 16.982057 6.674859 0.270894 C 26.827339 17.402353 9.078223 -0.186884 C 11.146155 17.759854 7.772689 0.034452 C 4.047561 0.450446 7.466527 -0.118556 C 4.629647 1.169992 8.472489 -0.120604 C 27.413400 18.141391 10.134114 0.096650 C 18.572677 14.691623 18.519727 0.255149 C 20.193296 15.564983 16.818159 -0.126124 C 19.186572 14.616925 17.187631 0.040586 C 18.841456 13.630798 16.307290 -0.181813 C 19.447400 13.543971 15.025921 0.078771 C 19.116597 12.506171 14.102441 -0.141343 C 19.717770 12.448663 12.873598 -0.126410 C 20.675191 13.424857 12.491145 0.065696 C 21.029849 14.427267 13.374682 -0.185892 C 20.404821 14.509956 14.646663 0.085301 C 20.775384 15.526359 15.587119 -0.127859 C 21.314533 13.385529 11.160647 0.235968 C 21.297043 16.934201 6.699224 0.248513 C 20.096288 18.027157 10.115740 0.084031 C 20.633844 17.236232 9.072232 -0.180857 C 20.738812 17.752852 7.797454 0.043548 C 12.320822 0.652233 7.528239 -0.127738 C 20.015176 17.543258 11.452429 -0.121824 C 10.540216 10.906576 3.310867 0.269205 C 10.923345 10.486280 0.907503 -0.184444 C 11.146159 10.128779 2.213037 0.034030 C 11.999567 9.040702 2.519199 -0.117493 C 12.581654 8.321156 1.513237 -0.121138 C 19.461390 10.332053 19.823064 0.096005 C 10.620683 13.781821 11.437451 0.254293 C 12.241299 12.908461 13.139019 -0.125605 C 11.234576 13.856519 12.769547 0.040673 C 26.793459 14.842646 13.649888 -0.181239 C 27.399400 14.929473 14.931257 0.079516 C 27.068596 15.967273 15.854737 -0.142156 C 27.669766 16.024781 17.083580 -0.125413 C 28.627187 15.048587 17.466033 0.066419 C 13.077846 14.046177 16.582496 -0.186296 C 12.452820 13.963488 15.310515 0.085981 C 12.823384 12.947085 14.370059 -0.128991 C 29.266526 15.087915 18.796531 0.236309 N 9.610455 7.049488 16.816961 -0.270542 N 9.456983 6.580651 15.551770 -0.067625 N 10.236120 7.257658 14.721756 -0.036106 N 10.916493 8.176344 15.409972 -0.256809 N 6.313081 2.940021 13.153398 -0.240889 N 22.401567 3.419930 14.394624 -0.033406 N 21.604934 2.788651 15.234423 -0.093784 N 20.877009 1.880888 14.567377 -0.247501 N 12.998339 3.310912 0.562596 -0.265536 N 21.700514 4.230885 19.477159 -0.106939 N 22.335243 5.347872 19.724805 -0.058107 N 14.093011 5.195297 0.981197 -0.238676 N 9.840274 4.568300 9.305498 -0.310513 N 9.428201 5.004620 10.503186 -0.074364 N 9.778248 6.251352 10.695711 -0.060685 N 10.502994 6.644127 9.639820 -0.295944 N 9.610458 3.026471 13.140217 -0.270156 N 9.456983 3.495308 14.405408 -0.065913 N 10.236119 2.818301 15.235422 -0.038454 N 10.916493 1.899615 14.547206 -0.255570 N 22.217079 7.135938 16.803780 -0.240147 N 22.401566 6.656029 15.562554 -0.034871 N 21.604936 7.287308 14.722755 -0.091054 N 20.877009 8.195071 15.389801 -0.248187 N 20.950332 6.180236 9.423130 -0.264467 N 21.700522 5.845074 10.480019 -0.107293 N 6.431251 4.728087 10.232373 -0.058453 N 6.141004 4.295851 9.004529 -0.238229 N 17.792282 4.922848 0.680228 -0.310496 N 25.332192 5.071339 19.453992 -0.076072 N 9.778239 3.824607 19.261467 -0.059657 N 2.551002 2.847021 0.345906 -0.295635 N 22.197530 11.932808 3.154491 -0.270543 N 22.351002 12.401645 4.419682 -0.067618 N 21.571865 11.724638 5.249696 -0.036107 N 20.891492 10.805952 4.561480 -0.256808 N 9.590904 16.042275 6.818054 -0.240893 N 9.406418 15.562366 5.576828 -0.033403 N 10.203051 16.193645 4.737029 -0.093780 N 10.930976 17.101408 5.404075 -0.247502 N 18.809646 15.671384 19.408856 -0.265537 N 10.107471 14.751411 0.494293 -0.106935 N 9.472742 13.634424 0.246647 -0.058109 N 17.714974 13.786999 18.990255 -0.238680 N 21.967711 14.413996 10.665954 -0.310510 N 22.379784 13.977676 9.468266 -0.074370 N 22.029737 12.730944 9.275741 -0.060681 N 21.304991 12.338169 10.331632 -0.295945 N 22.197527 15.955825 6.831235 -0.270159 N 22.351002 15.486988 5.566044 -0.065906 N 21.571866 16.163995 4.736030 -0.038454 N 20.891492 17.082681 5.424246 -0.255569 N 9.590906 11.846358 3.167672 -0.240148 N 9.406419 12.326267 4.408898 -0.034868 N 10.203049 11.694988 5.248697 -0.091052 N 10.930976 10.787225 4.581651 -0.248188 N 10.857653 12.802060 10.548322 -0.264468 N 10.107463 13.137222 9.491433 -0.107290 N 25.376734 14.254209 9.739079 -0.058457 N 25.666981 14.686445 10.966923 -0.238231 N 14.015703 14.059448 19.291224 -0.310495 N 6.475793 13.910957 0.517460 -0.076073 N 22.029746 15.157689 0.709985 -0.059656 N 29.256983 16.135275 19.625546 -0.295637 O 23.542995 4.463338 17.030057 -0.759587 O 7.638998 5.612621 12.927121 -0.759344 O 8.264990 14.518958 2.941395 -0.759587 O 24.168987 13.369675 7.044331 -0.759345 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 21.681590 3.336816 17.418102 0.959943 184.473744 0.43242041E+04 0.16871951E+06 25.687186 21.097591 0.258737 1.864857 0.999340 55.474521 164.682207 0.406683 0.386003 -1.160561 0.004254 -0.132668 0.040725 0.138843 -0.173203 0.056030 -0.189574 -0.088173 -0.976531 -0.386120 -0.003593 0.389713 32.644057 19.184398 3.524726 -2.068910 25.532457 12.597374 53.215317 4.789716 2 Mn 23.850259 6.235623 18.231939 0.821476 212.040560 0.49593538E+04 0.20052367E+06 27.468550 22.048557 0.492269 1.879932 0.998846 61.520743 186.758708 0.412097 0.367592 -1.173201 0.016341 0.066257 0.006449 0.068547 -0.013382 -0.004858 0.247420 -0.383845 0.080223 -0.205951 -0.155826 0.361777 34.484319 37.452010 0.514981 2.103395 25.590005 -7.436465 40.410942 4.578878 3 Mn 21.681595 6.739143 12.539076 0.959129 184.688108 0.43318883E+04 0.16909673E+06 25.707736 21.117856 0.257619 1.864300 0.999320 55.506794 164.823291 0.406438 0.386059 -1.160503 0.003207 0.132676 -0.041269 0.138983 0.173083 -0.056200 -0.190111 -0.088881 -0.978913 -0.387083 -0.003219 0.390302 32.663199 19.199807 -3.527887 2.072637 25.552465 12.600502 53.237327 4.789194 4 Mn 7.946265 3.840336 11.725239 0.821189 211.999558 0.49584536E+04 0.20047417E+06 27.462648 22.044713 0.495513 1.880767 0.998808 61.520105 186.738496 0.412192 0.367531 -1.173273 0.015601 -0.065963 -0.006746 0.068118 0.013332 0.005074 0.247330 -0.384956 0.078180 -0.206134 -0.155902 0.362035 34.475115 37.445371 -0.523956 -2.089040 25.586901 -7.433809 40.393073 4.580090 5 Mn 10.126395 15.645480 2.553350 0.959922 184.475478 0.43242588E+04 0.16872223E+06 25.687399 21.097773 0.258706 1.864847 0.999340 55.474612 164.682948 0.406680 0.386005 -1.160559 -0.004255 0.132666 -0.040725 0.138841 -0.173197 0.056028 -0.189572 -0.088167 -0.976527 -0.386117 -0.003587 0.389704 32.644310 19.184559 3.524765 -2.068930 25.532672 12.597457 53.215699 4.789718 6 Mn 7.957726 12.746673 1.739513 0.821478 212.040413 0.49593481E+04 0.20052336E+06 27.468525 22.048534 0.492273 1.879933 0.998846 61.520739 186.758597 0.412097 0.367592 -1.173201 -0.016340 -0.066258 -0.006449 0.068547 -0.013382 -0.004858 0.247419 -0.383844 0.080221 -0.205950 -0.155825 0.361775 34.484292 37.451991 0.514987 2.103379 25.589983 -7.436465 40.410901 4.578906 7 Mn 10.126390 12.243153 7.432376 0.959118 184.687616 0.43318802E+04 0.16909635E+06 25.707709 21.117853 0.257608 1.864297 0.999320 55.506686 164.822968 0.406438 0.386060 -1.160502 -0.003201 -0.132679 0.041270 0.138987 0.173084 -0.056199 -0.190115 -0.088881 -0.978930 -0.387090 -0.003217 0.390306 32.663132 19.199795 -3.527890 2.072637 25.552439 12.600443 53.237161 4.789187 8 Mn 23.861720 15.141960 8.246213 0.821195 211.998619 0.49584244E+04 0.20047264E+06 27.462536 22.044622 0.495520 1.880770 0.998808 61.520020 186.737916 0.412194 0.367530 -1.173274 -0.015601 0.065963 0.006747 0.068118 0.013330 0.005076 0.247337 -0.384962 0.078185 -0.206137 -0.155907 0.362043 34.474978 37.445228 -0.523953 -2.089020 25.586801 -7.433786 40.392905 4.580169 9 Mn 7.963120 5.037980 14.978589 0.835062 177.131048 0.33732627E+04 0.12546492E+06 26.692131 19.815605 0.579180 1.897938 0.998453 62.828689 190.763265 0.377258 0.436512 -1.109532 0.043687 0.000425 0.000220 0.043689 0.000069 -0.000035 -0.142767 -0.003143 0.573889 -0.153236 -0.097220 0.250456 38.905052 27.894208 0.001202 0.001948 40.566055 19.556038 48.254894 3.999385 10 Mn 7.940865 13.944316 4.992863 0.835050 177.131822 0.33732828E+04 0.12546590E+06 26.692234 19.815685 0.579176 1.897935 0.998454 62.829010 190.764657 0.377256 0.436513 -1.109531 -0.043686 -0.000425 -0.000219 0.043688 0.000070 -0.000037 -0.142765 -0.003142 0.573881 -0.153235 -0.097218 0.250453 38.905196 27.894294 0.001206 0.001949 40.566177 19.556115 48.255118 3.999275 11 H 10.884681 7.440270 19.236503 0.119956 1.282694 0.95310033E+01 0.98543527E+02 1.990217 1.830872 -1.557663 2.136090 0.991435 3.980918 11.741233 0.449167 1.318890 -0.697977 -0.002712 -0.037203 0.004723 0.037600 -0.004074 0.005565 0.003718 -0.018294 -0.004275 -0.012783 0.001490 0.011292 2.087748 1.714208 0.521291 0.034620 2.721044 -0.198254 1.827993 0.000643 12 H 11.484265 10.480427 16.628231 0.117164 1.319481 0.99646041E+01 0.10325467E+03 1.983203 1.842641 -1.232506 2.297252 0.994501 3.695462 10.598329 0.462598 1.277770 -0.709824 -0.001947 0.015774 -0.035338 0.038747 0.006664 0.005755 -0.010636 -0.010255 0.006328 -0.015674 0.001836 0.013838 2.046537 1.551198 0.129083 0.113031 1.969592 -0.406111 2.618821 0.000019 13 H 19.429916 7.179872 1.673608 0.113406 1.180454 0.83217053E+01 0.83088929E+02 1.880383 1.707838 -1.328686 2.245854 0.992803 3.813347 11.016977 0.466727 1.314354 -0.699266 -0.010531 -0.034508 0.008770 0.037130 0.002153 -0.000806 -0.001201 -0.019016 0.028471 -0.014512 0.004664 0.009848 1.998571 1.597996 0.516079 -0.042729 2.686744 -0.325655 1.710972 -0.000175 14 H 5.531402 2.325910 10.696710 0.107282 1.206561 0.88550990E+01 0.90407233E+02 1.943312 1.787675 -1.554058 2.125857 0.991497 4.144290 12.377371 0.443283 1.353366 -0.689498 0.016643 0.025423 -0.010128 0.032029 0.001669 -0.000345 0.000984 0.004962 0.004205 -0.003896 0.001604 0.002292 2.047078 1.905366 0.662493 -0.010040 2.407489 -0.152424 1.828380 0.002583 15 H 27.591840 18.302652 13.410830 0.118526 1.282980 0.95755582E+01 0.98389423E+02 1.953620 1.810695 -1.236335 2.295540 0.994110 3.704655 10.632497 0.464263 1.283978 -0.707890 -0.009178 -0.012264 0.035129 0.038324 0.011266 -0.004976 -0.007989 0.003558 0.006382 -0.013151 -0.003036 0.016186 2.019193 1.577618 0.216780 -0.096450 1.848908 -0.299526 2.631054 -0.000054 16 H 26.608975 17.082863 11.713257 0.112546 1.333065 0.96120606E+01 0.98717940E+02 1.979556 1.792116 -1.383786 2.212856 0.993294 3.815911 10.898463 0.475970 1.252989 -0.713241 -0.021075 -0.024754 0.011281 0.034412 0.002338 -0.005979 -0.003236 0.003424 0.035964 -0.008894 -0.005705 0.014599 2.109591 1.934611 0.712517 -0.101467 2.583346 -0.286046 1.810816 -0.000095 17 H 11.349093 2.750930 2.530383 0.122825 1.421775 0.10912369E+02 0.11438989E+03 2.021807 1.885569 -1.052456 2.384394 0.997097 3.476038 9.667943 0.478234 1.221792 -0.725872 -0.013817 -0.032512 -0.022619 0.041947 0.018149 0.000153 0.005048 -0.008058 -0.018455 -0.016451 -0.005794 0.022244 2.054230 1.727221 0.224732 0.032357 2.148021 0.470089 2.287448 -0.000011 18 H 13.623364 5.990877 3.415118 0.122478 1.271352 0.96358201E+01 0.98682315E+02 1.914099 1.796073 -1.120530 2.351726 0.995782 3.579860 10.095521 0.476392 1.255424 -0.715356 0.026860 0.025249 -0.007264 0.037573 0.011742 0.000126 0.004138 -0.007159 -0.022334 -0.010602 -0.005884 0.016486 1.982558 1.979207 0.346262 -0.303168 2.015172 -0.258330 1.953296 -0.000035 19 H 13.333910 7.133767 5.627955 0.117818 1.205801 0.87435009E+01 0.85990039E+02 1.747898 1.637227 -0.802510 2.497509 0.999381 3.208409 8.409540 0.541726 1.149645 -0.743217 0.026454 0.027448 -0.006617 0.038691 0.014852 -0.007461 0.006872 -0.006333 0.013506 -0.021396 0.008379 0.013017 1.799209 1.856300 0.421037 -0.229734 1.884929 -0.212268 1.656399 -0.000009 20 H 12.316052 7.231265 7.700992 0.119453 1.493674 0.11549716E+02 0.12297223E+03 2.100318 1.948190 -1.097875 2.361368 0.996498 3.563065 10.032979 0.466818 1.232317 -0.723311 0.013339 0.029980 0.025518 0.041568 0.018918 0.001351 0.004533 -0.009195 -0.008718 -0.018219 -0.003490 0.021710 2.145601 1.765025 0.230074 0.023926 2.343810 0.522994 2.327969 0.000150 21 H 10.116529 3.920328 6.842219 0.128043 1.318046 0.10121578E+02 0.10499244E+03 1.963642 1.843725 -1.280895 2.278747 0.994581 3.627520 10.312602 0.468836 1.259434 -0.714425 -0.027266 -0.023977 0.008007 0.037181 0.009947 0.001075 0.007510 -0.002983 -0.026407 -0.012684 -0.003465 0.016149 2.034454 2.102839 0.375877 -0.334686 2.012646 -0.234081 1.987876 -0.000057 22 H 10.377356 2.808421 4.619397 0.123189 1.157607 0.83145665E+01 0.80673751E+02 1.695673 1.592688 -0.781177 2.511687 0.999581 3.132548 8.130367 0.551773 1.144072 -0.744822 -0.025848 -0.029244 0.007996 0.039841 0.014307 -0.006562 0.006773 -0.006500 0.013482 -0.020435 0.007736 0.012698 1.742895 1.840934 0.411021 -0.230969 1.795621 -0.194580 1.592130 -0.000017 23 H 10.884688 2.635689 10.720675 0.119328 1.284383 0.95440626E+01 0.98691334E+02 1.990214 1.830794 -1.554454 2.137205 0.991483 3.981102 11.734378 0.449763 1.316973 -0.698380 -0.002757 0.037102 -0.004780 0.037510 0.003955 -0.005509 0.003626 -0.018539 -0.004549 -0.012738 0.001361 0.011377 2.087775 1.714172 -0.521373 -0.034578 2.721298 -0.198348 1.827854 0.000643 24 H 19.436269 17.993017 13.328947 0.116707 1.320912 0.99771649E+01 0.10342090E+03 1.985061 1.844137 -1.239631 2.294793 0.994352 3.697196 10.606327 0.462268 1.278235 -0.709735 -0.001837 -0.015920 0.035326 0.038791 -0.006573 -0.005855 -0.010612 -0.010217 0.006573 -0.015673 0.001872 0.013801 2.048574 1.552385 -0.129254 -0.113204 1.971501 -0.406872 2.621834 0.000019 25 H 11.477910 2.311276 8.312118 0.115695 1.174162 0.82704829E+01 0.82454108E+02 1.874130 1.702928 -1.345784 2.240006 0.992623 3.801782 10.977087 0.467231 1.314901 -0.699160 -0.010051 0.033559 -0.008549 0.036060 -0.001907 0.000690 -0.001435 -0.018760 0.027800 -0.014218 0.004473 0.009745 1.991421 1.593198 -0.512980 0.042345 2.675274 -0.323603 1.705791 -0.000173 26 H 21.435395 7.750049 19.260468 0.106610 1.210244 0.88850335E+01 0.90749702E+02 1.943356 1.787699 -1.556008 2.124361 0.991481 4.146626 12.369171 0.444590 1.348841 -0.690378 0.016807 -0.025622 0.010184 0.032290 -0.001761 0.000273 0.000783 0.004828 0.003747 -0.003750 0.001386 0.002364 2.047101 1.905422 -0.662563 0.010044 2.407560 -0.152439 1.828322 0.002586 27 H 19.639836 10.170792 16.546348 0.117223 1.282103 0.95635959E+01 0.98178010E+02 1.947291 1.805344 -1.217361 2.302333 0.994363 3.704327 10.606359 0.466856 1.277997 -0.709134 -0.009320 0.012507 -0.035546 0.038817 -0.011212 0.004971 -0.007851 0.003984 0.007347 -0.013257 -0.002789 0.016046 2.012381 1.573152 -0.215616 0.095922 1.842911 -0.297845 2.621080 -0.000054 28 H 18.656968 11.390581 18.243921 0.113134 1.333815 0.96204638E+01 0.98857068E+02 1.983097 1.794989 -1.397242 2.207702 0.993129 3.818004 10.918621 0.474609 1.255911 -0.712600 -0.021085 0.024606 -0.011179 0.034278 -0.002188 0.005897 -0.003208 0.003351 0.036424 -0.008832 -0.005817 0.014649 2.113620 1.938144 -0.714555 0.101777 2.588730 -0.286860 1.813985 -0.000095 29 H 19.301089 6.740218 7.455343 0.123032 1.428151 0.10973734E+02 0.11523134E+03 2.031419 1.893718 -1.068095 2.378551 0.996970 3.479408 9.695759 0.475973 1.225484 -0.725093 -0.013720 0.032535 0.022760 0.042009 -0.018125 -0.000213 0.004781 -0.007980 -0.018870 -0.016251 -0.005980 0.022231 2.064233 1.734579 -0.226559 -0.032665 2.158836 0.473946 2.299285 -0.000016 30 H 5.671361 3.500271 6.570608 0.121896 1.276333 0.96828775E+01 0.99293962E+02 1.919865 1.801055 -1.129655 2.347572 0.995647 3.586613 10.124134 0.475452 1.256264 -0.715172 0.027019 -0.025403 0.007275 0.037792 -0.011706 -0.000272 0.004258 -0.007233 -0.022193 -0.010551 -0.005943 0.016495 1.988753 1.985426 -0.348113 0.304788 2.021540 -0.259610 1.959292 -0.000035 31 H 5.381910 2.357381 4.357771 0.117087 1.203500 0.87214696E+01 0.85690512E+02 1.742553 1.632655 -0.790233 2.502018 0.999475 3.208848 8.397414 0.543917 1.146122 -0.744038 0.026740 -0.027843 0.006701 0.039181 -0.014790 0.007445 0.006832 -0.006342 0.013285 -0.021295 0.008307 0.012989 1.793521 1.850223 -0.418665 0.228436 1.878742 -0.211089 1.651597 -0.000011 32 H 4.364056 2.259883 2.284734 0.119260 1.491808 0.11530260E+02 0.12269989E+03 2.097486 1.945678 -1.093496 2.363040 0.996460 3.561440 10.022156 0.467484 1.231215 -0.723552 0.013455 -0.030093 -0.025480 0.041663 -0.018836 -0.001333 0.004345 -0.009288 -0.008460 -0.018168 -0.003382 0.021550 2.142693 1.762817 -0.229643 -0.023987 2.340592 0.522054 2.324670 0.000151 33 H 18.068532 5.570820 3.143507 0.127137 1.317487 0.10114379E+02 0.10488189E+03 1.961681 1.841956 -1.267500 2.283876 0.994736 3.627525 10.305330 0.469563 1.257913 -0.714758 -0.027636 0.024272 -0.007980 0.037637 -0.009807 -0.000926 0.007412 -0.002698 -0.026321 -0.012641 -0.003254 0.015895 2.032381 2.100692 -0.375327 0.334167 2.010638 -0.233851 1.985814 -0.000058 34 H 18.329356 6.682727 5.366329 0.123663 1.155479 0.82970058E+01 0.80470505E+02 1.694734 1.591957 -0.778904 2.513388 0.999592 3.128619 8.121703 0.551338 1.145441 -0.744509 -0.025598 0.029205 -0.007619 0.039576 -0.014176 0.006653 0.006689 -0.006608 0.013438 -0.020338 0.007783 0.012555 1.741856 1.839775 -0.410474 0.230729 1.794434 -0.194367 1.591360 -0.000018 35 H 20.923304 11.542026 0.734949 0.119957 1.282695 0.95310111E+01 0.98543658E+02 1.990220 1.830874 -1.557662 2.136090 0.991435 3.980922 11.741260 0.449166 1.318893 -0.697977 0.002712 0.037203 -0.004723 0.037600 -0.004074 0.005565 0.003718 -0.018294 -0.004275 -0.012783 0.001490 0.011293 2.087751 1.714211 0.521292 0.034620 2.721048 -0.198254 1.827996 0.000641 36 H 20.323720 8.501869 3.343221 0.117164 1.319486 0.99646500E+01 0.10325524E+03 1.983206 1.842643 -1.232511 2.297250 0.994501 3.695467 10.598341 0.462598 1.277768 -0.709824 0.001947 -0.015774 0.035338 0.038747 0.006664 0.005755 -0.010636 -0.010255 0.006328 -0.015674 0.001836 0.013838 2.046541 1.551200 0.129083 0.113031 1.969595 -0.406113 2.618827 0.000019 37 H 12.378069 11.802424 18.297844 0.113406 1.180456 0.83217268E+01 0.83089213E+02 1.880387 1.707841 -1.328687 2.245854 0.992803 3.813353 11.017006 0.466726 1.314356 -0.699266 0.010531 0.034508 -0.008770 0.037130 0.002153 -0.000806 -0.001201 -0.019016 0.028471 -0.014512 0.004664 0.009848 1.998575 1.597999 0.516081 -0.042729 2.686751 -0.325657 1.710975 -0.000176 38 H 26.276583 16.656386 9.274742 0.107283 1.206557 0.88550633E+01 0.90406787E+02 1.943309 1.787673 -1.554056 2.125859 0.991497 4.144282 12.377346 0.443283 1.353367 -0.689498 -0.016643 -0.025423 0.010128 0.032029 0.001669 -0.000345 0.000984 0.004962 0.004205 -0.003896 0.001604 0.002292 2.047075 1.905363 0.662491 -0.010041 2.407485 -0.152424 1.828377 0.002582 39 H 4.216145 0.679644 6.560622 0.118527 1.282980 0.95755696E+01 0.98389630E+02 1.953626 1.810700 -1.236335 2.295541 0.994110 3.704658 10.632532 0.464261 1.283984 -0.707888 0.009178 0.012264 -0.035129 0.038324 0.011266 -0.004976 -0.007989 0.003557 0.006382 -0.013151 -0.003036 0.016186 2.019200 1.577622 0.216782 -0.096450 1.848914 -0.299527 2.631063 -0.000054 40 H 5.199010 1.899433 8.258195 0.112546 1.333067 0.96120785E+01 0.98718192E+02 1.979560 1.792119 -1.383785 2.212856 0.993294 3.815917 10.898492 0.475969 1.252990 -0.713240 0.021075 0.024754 -0.011281 0.034412 0.002338 -0.005979 -0.003236 0.003424 0.035964 -0.008894 -0.005705 0.014599 2.109595 1.934614 0.712518 -0.101467 2.583351 -0.286046 1.810819 -0.000094 41 H 20.458892 16.231366 17.441069 0.122826 1.421779 0.10912411E+02 0.11439048E+03 2.021814 1.885576 -1.052456 2.384395 0.997097 3.476041 9.667970 0.478232 1.221796 -0.725871 0.013817 0.032512 0.022619 0.041947 0.018149 0.000153 0.005048 -0.008058 -0.018455 -0.016451 -0.005794 0.022244 2.054238 1.727227 0.224734 0.032357 2.148029 0.470091 2.287457 -0.000011 42 H 18.184621 12.991419 16.556334 0.122478 1.271354 0.96358404E+01 0.98682577E+02 1.914101 1.796075 -1.120532 2.351724 0.995781 3.579864 10.095536 0.476392 1.255424 -0.715356 -0.026860 -0.025249 0.007264 0.037573 0.011742 0.000126 0.004138 -0.007159 -0.022334 -0.010602 -0.005884 0.016486 1.982560 1.979209 0.346263 -0.303169 2.015174 -0.258330 1.953298 -0.000036 43 H 18.474075 11.848529 14.343497 0.117818 1.205804 0.87435239E+01 0.85990312E+02 1.747900 1.637229 -0.802512 2.497508 0.999381 3.208413 8.409550 0.541726 1.149644 -0.743218 -0.026454 -0.027448 0.006617 0.038691 0.014852 -0.007461 0.006872 -0.006333 0.013506 -0.021396 0.008379 0.013017 1.799211 1.856302 0.421038 -0.229734 1.884931 -0.212269 1.656400 -0.000012 44 H 19.491933 11.751031 12.270460 0.119454 1.493652 0.11549494E+02 0.12296909E+03 2.100281 1.948159 -1.097877 2.361366 0.996498 3.563049 10.032858 0.466827 1.232302 -0.723314 -0.013340 -0.029980 -0.025518 0.041568 0.018918 0.001352 0.004533 -0.009195 -0.008717 -0.018220 -0.003490 0.021710 2.145563 1.764998 0.230067 0.023925 2.343766 0.522979 2.327925 0.000147 45 H 21.691456 15.061968 13.129233 0.128043 1.318047 0.10121587E+02 0.10499254E+03 1.963643 1.843725 -1.280895 2.278747 0.994581 3.627520 10.312599 0.468836 1.259433 -0.714425 0.027266 0.023977 -0.008007 0.037182 0.009947 0.001075 0.007510 -0.002983 -0.026407 -0.012684 -0.003465 0.016149 2.034454 2.102839 0.375877 -0.334687 2.012646 -0.234081 1.987877 -0.000059 46 H 21.430629 16.173875 15.352055 0.123190 1.157600 0.83145067E+01 0.80672979E+02 1.695662 1.592678 -0.781176 2.511687 0.999581 3.132543 8.130329 0.551777 1.144066 -0.744823 0.025848 0.029244 -0.007996 0.039841 0.014307 -0.006562 0.006773 -0.006500 0.013481 -0.020435 0.007736 0.012699 1.742883 1.840921 0.411016 -0.230966 1.795608 -0.194578 1.592119 -0.000017 47 H 20.923297 16.346607 9.250777 0.119328 1.284383 0.95440594E+01 0.98691273E+02 1.990212 1.830792 -1.554453 2.137205 0.991483 3.981101 11.734366 0.449764 1.316971 -0.698380 0.002757 -0.037101 0.004780 0.037510 0.003955 -0.005509 0.003626 -0.018539 -0.004549 -0.012738 0.001361 0.011377 2.087772 1.714170 -0.521372 -0.034577 2.721294 -0.198347 1.827852 0.000641 48 H 12.371716 0.989279 6.642505 0.116707 1.320916 0.99771990E+01 0.10342134E+03 1.985065 1.844141 -1.239633 2.294792 0.994352 3.697201 10.606347 0.462268 1.278235 -0.709735 0.001837 0.015920 -0.035326 0.038791 -0.006573 -0.005855 -0.010612 -0.010218 0.006573 -0.015673 0.001872 0.013801 2.048578 1.552388 -0.129255 -0.113204 1.971505 -0.406873 2.621841 0.000019 49 H 20.330075 16.671020 11.659334 0.115695 1.174166 0.82705173E+01 0.82454520E+02 1.874132 1.702930 -1.345787 2.240004 0.992623 3.801787 10.977099 0.467231 1.314899 -0.699160 0.010051 -0.033559 0.008549 0.036060 -0.001907 0.000690 -0.001435 -0.018760 0.027800 -0.014218 0.004473 0.009745 1.991425 1.593200 -0.512982 0.042346 2.675280 -0.323604 1.705793 -0.000174 50 H 10.372590 11.232247 0.710984 0.106611 1.210243 0.88850282E+01 0.90749632E+02 1.943355 1.787698 -1.556008 2.124361 0.991481 4.146624 12.369163 0.444590 1.348841 -0.690378 -0.016807 0.025622 -0.010183 0.032290 -0.001761 0.000273 0.000783 0.004828 0.003747 -0.003750 0.001386 0.002364 2.047100 1.905421 -0.662563 0.010045 2.407559 -0.152439 1.828321 0.002586 51 H 12.168149 8.811504 3.425104 0.117223 1.282103 0.95635894E+01 0.98177934E+02 1.947291 1.805344 -1.217361 2.302333 0.994363 3.704325 10.606355 0.466856 1.277998 -0.709134 0.009320 -0.012507 0.035546 0.038817 -0.011212 0.004971 -0.007851 0.003984 0.007348 -0.013257 -0.002789 0.016046 2.012381 1.573152 -0.215616 0.095922 1.842911 -0.297845 2.621081 -0.000053 52 H 13.151017 7.591715 1.727531 0.113133 1.333815 0.96204628E+01 0.98857047E+02 1.983096 1.794989 -1.397240 2.207703 0.993129 3.818004 10.918618 0.474609 1.255910 -0.712600 0.021085 -0.024606 0.011179 0.034278 -0.002188 0.005897 -0.003208 0.003351 0.036424 -0.008832 -0.005817 0.014649 2.113619 1.938144 -0.714554 0.101777 2.588729 -0.286859 1.813985 -0.000094 53 H 12.506896 12.242078 12.516109 0.123030 1.428177 0.10973984E+02 0.11523476E+03 2.031457 1.893751 -1.068100 2.378549 0.996970 3.479429 9.695891 0.475964 1.225498 -0.725090 0.013720 -0.032535 -0.022760 0.042009 -0.018125 -0.000213 0.004781 -0.007979 -0.018870 -0.016251 -0.005979 0.022230 2.064273 1.734608 -0.226565 -0.032665 2.158878 0.473960 2.299332 -0.000014 54 H 26.136624 15.482025 13.400844 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65 C 21.267771 2.000239 13.296593 0.270895 36.818175 0.33771361E+03 0.74896986E+04 10.103497 6.361260 -0.165567 1.976419 0.999184 24.904758 70.639031 0.614641 0.449334 -1.039148 0.018693 0.011933 0.011152 0.024823 -0.035991 0.021269 -0.010912 -0.011076 -0.101210 -0.042424 -0.016221 0.058645 14.790595 11.434837 7.377105 6.206284 14.181037 8.389309 18.755910 0.005093 66 C 4.980646 1.579943 10.893229 -0.186884 41.778534 0.48687830E+03 0.11830757E+05 10.611179 7.453608 -0.129778 1.919237 0.998881 31.119958 92.364202 0.589074 0.427902 -1.052023 -0.013081 -0.008414 -0.019212 0.024719 -0.016884 -0.013076 -0.014308 0.005161 -0.115570 -0.046274 0.009926 0.036347 13.543701 9.315149 5.094154 4.065706 11.815581 3.424240 19.500371 0.003725 67 C 20.661830 1.222442 12.198763 0.034451 42.297455 0.41704889E+03 0.96408186E+04 10.542733 6.773337 -0.041377 1.992647 0.999170 26.793204 74.781133 0.642288 0.412524 -1.073633 -0.014496 -0.020925 -0.004700 0.025886 0.008230 0.006754 0.007583 -0.000785 0.023035 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11.711697 0.955139 9.855712 0.084031 37.074268 0.40507258E+03 0.93189315E+04 9.745737 6.749805 -0.112775 1.978671 0.999319 26.354734 73.973110 0.631236 0.421775 -1.065070 -0.002133 0.016042 0.002323 0.016349 0.001378 -0.006034 0.006023 -0.009182 0.059989 -0.016176 -0.006029 0.022205 12.379634 7.730062 -3.964494 -4.417588 12.168133 2.083233 17.240707 0.000868 85 C 11.174141 1.746064 10.899220 -0.180857 41.154561 0.48126309E+03 0.11659382E+05 10.491696 7.401413 -0.110734 1.927173 0.998835 30.987761 91.806968 0.592291 0.426853 -1.052765 0.026057 -0.003385 -0.008907 0.027744 0.021681 0.016567 -0.000185 -0.018684 -0.100569 -0.040322 -0.001176 0.041498 13.156604 8.582344 -4.217697 -4.980469 12.622393 2.601799 18.265076 -0.003734 86 C 11.069173 1.229444 12.173998 0.043548 42.662564 0.42394606E+03 0.98574241E+04 10.652307 6.868079 -0.120326 1.965913 0.999248 27.006704 76.021319 0.631338 0.417245 -1.068748 0.024392 -0.012566 -0.000339 0.027441 -0.000508 0.002873 0.007739 -0.004332 0.001922 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0.007467 206 N 20.891492 17.082681 5.424246 -0.255569 34.276112 0.50033820E+03 0.11968433E+05 8.764952 7.197527 0.246461 2.068446 0.999555 29.008122 79.365409 0.659475 0.388270 -1.102445 0.150065 -0.157674 0.059749 0.225722 0.110053 -0.089407 0.086807 -0.043108 0.171722 -0.200659 0.081236 0.119423 9.980034 7.801896 -3.509814 -0.778106 9.614634 2.555326 12.523572 0.004699 207 N 9.590906 11.846358 3.167672 -0.240148 39.473717 0.52845979E+03 0.12817695E+05 9.736729 7.436572 0.138176 2.059353 0.998445 28.361505 78.187656 0.643492 0.392432 -1.099289 0.046054 -0.031253 0.136251 0.147180 0.012941 -0.056053 0.047430 0.000162 -0.021734 -0.081645 0.016347 0.065298 12.363129 11.662847 -6.197987 -1.349383 12.079929 2.838063 13.346611 0.017385 208 N 9.406419 12.326267 4.408898 -0.034868 32.761701 0.43579854E+03 0.10051950E+05 8.563236 6.694772 0.137643 2.073869 0.999486 26.108415 69.715081 0.688533 0.385671 -1.106371 0.099600 -0.156556 -0.068435 0.197771 0.047582 0.013546 -0.020422 0.017508 0.105303 -0.071502 0.030192 0.041310 10.869148 9.191579 -4.513367 -1.330707 10.685028 3.508529 12.730836 0.020149 209 N 10.203049 11.694988 5.248697 -0.091052 32.197300 0.40839627E+03 0.92241896E+04 8.263397 6.334364 0.622960 2.230842 0.999766 25.951624 67.514889 0.736045 0.368430 -1.124432 -0.016105 -0.064940 -0.193003 0.204271 -0.000804 -0.015010 -0.027481 0.013724 -0.203155 -0.076953 0.033350 0.043602 10.423144 7.132304 -2.991979 -1.112764 9.019598 3.918378 15.117530 -0.001683 210 N 10.930976 10.787225 4.581651 -0.248188 34.040083 0.47096711E+03 0.11064544E+05 8.657792 6.906767 0.414490 2.123442 0.999813 28.398924 76.273652 0.686393 0.379831 -1.111746 -0.178051 0.142264 -0.074638 0.239817 0.083644 -0.123118 0.104280 -0.053405 0.090110 -0.210639 0.071531 0.139108 10.293130 7.595831 -3.548535 -1.508566 9.700325 3.345232 13.583235 0.008363 211 N 10.857653 12.802060 10.548322 -0.264468 35.279861 0.49891999E+03 0.11909236E+05 8.910632 7.136198 0.389104 2.105530 0.999808 29.104305 79.178639 0.670377 0.382767 -1.107948 -0.169333 0.182923 -0.022206 0.250255 0.136543 0.052422 -0.021053 0.127363 0.364239 -0.217654 0.071190 0.146464 10.570878 7.652048 -0.917439 4.137256 8.359777 1.677885 15.700811 0.006230 212 N 10.107463 13.137222 9.491433 -0.107290 32.591164 0.42754233E+03 0.97969140E+04 8.421512 6.534610 0.578342 2.208910 0.999612 26.569465 70.300983 0.713681 0.374534 -1.116503 -0.012858 0.082325 0.189455 0.206968 0.003038 0.000206 -0.044172 0.034457 -0.132131 -0.070124 0.030155 0.039969 10.539346 7.252965 -0.899285 3.648619 8.078097 2.376477 16.286975 -0.012114 213 N 25.376734 14.254209 9.739079 -0.058457 31.959979 0.43333669E+03 0.99654657E+04 8.366430 6.640200 0.329145 2.142973 0.998896 25.973355 68.899411 0.698017 0.381565 -1.111068 0.096260 -0.107582 0.148772 0.207299 0.041971 -0.039037 0.036090 -0.015486 -0.075195 -0.080785 0.025413 0.055372 10.243587 9.203949 -1.415597 4.714675 7.906139 -0.129130 13.620674 0.017015 214 N 25.666981 14.686445 10.966923 -0.238231 34.051464 0.48257218E+03 0.11412267E+05 8.733186 7.046601 0.630772 2.210731 0.999720 27.960455 75.471168 0.671225 0.385859 -1.106808 0.061562 -0.191972 -0.110153 0.229732 0.114755 0.060941 -0.066758 0.113431 0.243935 -0.197121 0.079278 0.117843 10.492155 9.044504 -0.963985 4.906501 8.277050 -0.348423 14.154910 0.007498 215 N 14.015703 14.059448 19.291224 -0.310495 37.529878 0.53812766E+03 0.13094754E+05 9.303691 7.425941 0.629329 2.181783 0.999668 29.640260 81.505584 0.655006 0.384281 -1.106484 -0.029975 0.215713 0.116526 0.247000 0.079806 0.033906 -0.076155 0.219761 0.299783 -0.208100 0.084004 0.124096 11.289787 9.508245 -1.241490 5.628901 9.588244 -1.568410 14.772872 0.002831 216 N 6.475793 13.910957 0.517460 -0.076073 32.357852 0.43282483E+03 0.99720824E+04 8.464299 6.642213 0.249961 2.115857 0.998450 26.289364 70.291969 0.695485 0.382248 -1.108196 -0.094062 0.089522 -0.123472 0.179185 0.038048 -0.022880 0.036940 0.053743 0.010371 -0.072916 0.027558 0.045358 10.438675 9.353914 -1.892480 5.254958 8.748277 -1.525298 13.213834 -0.006463 217 N 22.029746 15.157689 0.709985 -0.059656 29.999660 0.43293066E+03 0.10005659E+05 8.096099 6.737799 0.341862 2.116452 0.999733 27.199720 73.570196 0.673953 0.393232 -1.097017 -0.080680 -0.160789 -0.236412 0.297074 -0.050401 -0.046256 -0.137363 0.075933 -0.270915 -0.202977 0.087120 0.115857 9.320546 7.252309 -1.063215 3.552554 8.615092 0.651351 12.094236 -0.001050 218 N 29.256983 16.135275 19.625546 -0.295637 37.292975 0.55426921E+03 0.13638868E+05 9.323658 7.617146 0.155118 2.021135 0.999460 30.416449 85.149638 0.634094 0.392550 -1.096471 0.099193 -0.217194 0.057054 0.245495 0.106914 0.004475 0.021248 0.229192 0.353213 -0.216579 0.092438 0.124141 10.656616 7.862350 -1.020242 4.128801 10.115219 1.146350 13.992277 -0.009370 219 O 23.542995 4.463338 17.030057 -0.759587 56.809659 0.11128791E+04 0.32015497E+05 11.834008 10.363774 -0.317374 1.879484 0.991728 34.173095 97.525661 0.588267 0.361925 -1.139313 0.099577 -0.021174 0.030987 0.106415 0.044003 -0.029720 -0.005169 0.000525 0.164455 -0.073863 0.005179 0.068684 14.186997 11.187632 1.665569 -0.084843 12.098595 2.530022 19.274766 0.174632 220 O 7.638998 5.612621 12.927121 -0.759344 56.787980 0.11123268E+04 0.31995578E+05 11.831262 10.361386 -0.319617 1.879070 0.991716 34.163784 97.492333 0.588321 0.361938 -1.139306 0.099202 0.021237 -0.030929 0.106060 -0.044468 0.029280 -0.005460 0.000085 0.162378 -0.073865 0.005792 0.068073 14.183786 11.184119 -1.663469 0.087482 12.094558 2.529933 19.272682 0.174319 221 O 8.264990 14.518958 2.941395 -0.759587 56.809385 0.11128725E+04 0.32015258E+05 11.833964 10.363738 -0.317372 1.879486 0.991728 34.173015 97.525317 0.588269 0.361925 -1.139314 -0.099572 0.021177 -0.030988 0.106411 0.044004 -0.029721 -0.005170 0.000521 0.164463 -0.073866 0.005179 0.068687 14.186939 11.187591 1.665560 -0.084843 12.098549 2.530009 19.274678 0.174623 222 O 24.168987 13.369675 7.044331 -0.759345 56.787911 0.11123252E+04 0.31995518E+05 11.831247 10.361374 -0.319618 1.879071 0.991716 34.163776 97.492257 0.588321 0.361938 -1.139306 -0.099203 -0.021236 0.030927 0.106060 -0.044468 0.029280 -0.005461 0.000084 0.162368 -0.073863 0.005793 0.068070 14.183765 11.184103 -1.663466 0.087484 12.094545 2.529932 19.272648 0.174333 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 46.436254 The total net atomic charge of the unit cell is 0.000008 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= 725060 The rms potential error without charges in kcal/mol is= 9.21791 The rms potential error with partial charges in kcal/mol is= 2.84669 The RRMSE value at monopole order= 0.30882 The rms potential error with partial charges and cloud penetration in kcal/mol is= 2.83728 The RRMSE value at monopole order with cloud penetration is= 0.30780 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.76655 The RRMSE value at dipole order= 0.08316 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.75161 The RRMSE value at dipole order with cloud penetration= 0.08154 ****************************************************** 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.