480 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 26.855000 0.000000 0.000000 }, { 0.000000 26.855000 0.000000 }, { 13.427509 13.427509 19.063514 }] Zn 8.837849 10.230549 5.516790 1.063939 Zn 7.099123 9.039397 7.660101 1.059426 Zn 18.017022 16.624590 5.516600 1.063971 Zn 19.755884 17.815611 7.660101 1.059436 Zn 10.230549 18.016888 5.516790 1.064003 Zn 9.039397 19.755884 7.660101 1.059451 Zn 16.624590 8.837983 5.516600 1.063969 Zn 17.815611 7.099123 7.660101 1.059443 Zn 31.444660 30.051960 13.546724 1.063939 Zn 33.183386 31.243112 11.403413 1.059425 Zn 22.265487 23.657919 13.546914 1.063971 Zn 20.526625 22.466898 11.403413 1.059436 Zn 30.051826 22.265487 13.546914 1.064007 Zn 31.243112 20.526625 11.403413 1.059453 Zn 23.657919 31.444526 13.546914 1.063969 Zn 22.466898 33.183386 11.403413 1.059442 Zn 5.628808 14.760851 0.000000 1.072190 Zn 2.687917 15.234304 0.000000 1.053699 Zn 21.226192 12.094149 0.000000 1.072189 Zn 24.167083 11.620696 0.000000 1.053699 Zn 14.760851 21.226192 0.000000 1.072190 Zn 15.234304 24.167083 0.000000 1.053697 Zn 12.094149 5.628808 0.000000 1.072190 Zn 11.620696 2.687917 0.000000 1.053698 H 16.204313 33.329747 12.818307 0.309658 H 11.040096 33.109535 11.571553 0.306637 H 13.035424 29.827856 15.338503 0.307688 H 16.072725 31.278026 15.632081 0.126754 H 20.058007 30.896685 15.914221 0.127827 H 18.460133 32.929607 12.848808 0.130307 H 14.190187 33.654691 10.179916 0.126379 H 12.737330 8.929291 7.095440 0.127911 H 10.285470 7.669793 9.996907 0.128288 H 10.124341 30.746296 13.584660 0.125496 H 34.621473 28.291750 15.746463 0.128920 H 11.722215 28.434082 16.455625 0.130637 H 10.650699 20.380266 12.818307 0.309654 H 15.814915 20.600476 11.571553 0.306642 H 13.819590 23.882159 15.338503 0.307682 H 37.637290 22.431989 15.632081 0.126754 H 33.652008 22.813330 15.914221 0.127825 H 35.249879 20.780405 12.848808 0.130305 H 12.664823 20.055319 10.179916 0.126378 H 14.117677 17.925716 7.095440 0.127862 H 16.569540 19.185217 9.996907 0.128287 H 16.730671 22.963717 13.584660 0.125530 H 19.088541 25.418265 15.746463 0.128917 H 15.132800 25.275934 16.455625 0.130639 H 33.329747 10.650699 12.818307 0.309654 H 33.109535 15.814915 11.571553 0.306638 H 29.827856 13.819590 15.338503 0.307689 H 31.278026 37.637290 15.632081 0.126754 H 30.896685 33.652008 15.914221 0.127829 H 32.929607 35.249879 12.848808 0.130306 H 33.654691 12.664823 10.179916 0.126380 H 8.929291 14.117677 7.095440 0.127911 H 7.669793 16.569540 9.996907 0.128291 H 30.746296 16.730671 13.584660 0.125532 H 28.291750 19.088541 15.746463 0.128917 H 28.434082 15.132800 16.455625 0.130640 H 20.380266 16.204313 12.818307 0.309657 H 20.600476 11.040096 11.571553 0.306641 H 23.882159 13.035424 15.338503 0.307681 H 22.431989 16.072725 15.632081 0.126755 H 22.813330 20.058007 15.914221 0.127827 H 20.780405 18.460133 12.848808 0.130305 H 20.055319 14.190187 10.179916 0.126379 H 17.925716 12.737330 7.095440 0.127912 H 19.185217 10.285470 9.996907 0.128288 H 22.963717 10.124341 13.584660 0.125530 H 25.418265 34.621473 15.746463 0.128916 H 25.275934 11.722215 16.455625 0.130637 H 24.078196 6.952762 6.245207 0.309658 H 29.242413 7.172974 7.491961 0.306637 H 27.247085 10.454653 3.725011 0.307688 H 24.209784 9.004483 3.431433 0.126754 H 20.224502 9.385824 3.149293 0.127827 H 21.822376 7.352902 6.214706 0.130307 H 26.092322 6.627818 8.883598 0.126379 H 27.545179 31.353218 11.968074 0.127911 H 29.997039 32.612716 9.066607 0.128288 H 30.158168 9.536213 5.478854 0.125496 H 5.661036 11.990759 3.317051 0.128920 H 28.560294 11.848427 2.607889 0.130638 H 29.631810 19.902243 6.245207 0.309655 H 24.467594 19.682033 7.491961 0.306642 H 26.462919 16.400350 3.725011 0.307682 H 2.645219 17.850520 3.431433 0.126754 H 6.630501 17.469179 3.149293 0.127826 H 5.032630 19.502104 6.214706 0.130305 H 27.617686 20.227190 8.883598 0.126377 H 26.164832 22.356793 11.968074 0.127862 H 23.712969 21.097292 9.066607 0.128287 H 23.551838 17.318792 5.478854 0.125530 H 21.193968 14.864244 3.317051 0.128917 H 25.149709 15.006575 2.607889 0.130639 H 6.952762 29.631810 6.245207 0.309654 H 7.172974 24.467594 7.491961 0.306638 H 10.454653 26.462919 3.725011 0.307688 H 9.004483 2.645219 3.431433 0.126754 H 9.385824 6.630501 3.149293 0.127828 H 7.352902 5.032630 6.214706 0.130306 H 6.627818 27.617686 8.883598 0.126378 H 31.353218 26.164832 11.968074 0.127910 H 32.612716 23.712969 9.066607 0.128290 H 9.536213 23.551838 5.478854 0.125532 H 11.990759 21.193968 3.317051 0.128919 H 11.848427 25.149709 2.607889 0.130639 H 19.902243 24.078196 6.245207 0.309657 H 19.682033 29.242413 7.491961 0.306641 H 16.400350 27.247085 3.725011 0.307682 H 17.850520 24.209784 3.431433 0.126755 H 17.469179 20.224502 3.149293 0.127828 H 19.502104 21.822376 6.214706 0.130305 H 20.227190 26.092322 8.883598 0.126379 H 22.356793 27.545179 11.968074 0.127912 H 21.097292 29.997039 9.066607 0.128287 H 17.318792 30.158168 5.478854 0.125530 H 14.864244 5.661036 3.317051 0.128916 H 15.006575 28.560294 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-0.006391 C 37.834137 28.722773 15.974081 -0.225282 C 34.433756 29.996773 13.744412 0.643893 C 36.429084 27.102880 17.261631 0.646366 C 12.158070 21.388402 13.326159 0.576405 C 14.156619 21.030425 12.372983 0.569946 C 13.944465 22.541288 14.007870 0.570855 C 36.640700 21.539328 14.121489 0.269252 C 36.787866 22.262802 15.292751 -0.201716 C 35.677412 22.732496 15.954636 -0.004558 C 34.398577 22.487579 15.463941 -0.143243 C 34.243086 21.747186 14.284291 -0.009059 C 35.353003 21.276417 13.626981 -0.221341 C 35.826995 23.582458 17.180039 0.642156 C 32.875897 21.542282 13.703998 0.646584 C 14.659881 19.717214 10.308786 0.277630 C 13.383462 19.651419 9.750987 -0.202825 C 13.193328 18.969839 8.541979 -0.005232 C 14.254369 18.372583 7.899539 -0.139376 C 15.514137 18.437304 8.446662 -0.005280 C 15.711522 19.125330 9.642707 -0.227327 C 11.825066 18.961245 7.908689 0.636374 C 16.700322 17.889730 7.729111 0.638793 C 15.723878 24.023953 15.001842 0.276767 C 16.828692 23.596690 14.259890 -0.206113 C 18.079599 24.135670 14.546986 -0.005035 C 18.244489 25.084457 15.545152 -0.148826 C 17.115773 25.530788 16.242495 -0.006424 C 15.875878 24.987242 15.974081 -0.225272 C 19.276257 23.713240 13.744412 0.643890 C 17.280932 26.607136 17.261631 0.646363 C 32.321610 12.158070 13.326159 0.576407 C 32.679587 14.156619 12.372983 0.569987 C 31.168725 13.944465 14.007870 0.570858 C 32.170685 36.640700 14.121489 0.269253 C 31.447212 36.787866 15.292751 -0.201719 C 30.977519 35.677412 15.954636 -0.004557 C 31.222436 34.398577 15.463941 -0.143243 C 31.962828 34.243086 14.284291 -0.009057 C 32.433596 35.353003 13.626981 -0.221343 C 30.127558 35.826995 17.180039 0.642155 C 32.167731 32.875897 13.703998 0.646577 C 33.992795 14.659881 10.308786 0.277633 C 7.203590 13.383462 9.750987 -0.202825 C 7.885169 13.193328 8.541979 -0.005220 C 8.482424 14.254369 7.899539 -0.139444 C 8.417704 15.514137 8.446662 -0.005276 C 7.729679 15.711522 9.642707 -0.227321 C 7.893762 11.825066 7.908689 0.636380 C 8.965277 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13.350560 -0.419440 N 11.881732 33.238976 11.443065 -0.412356 N 12.441391 30.193084 14.837514 -0.416568 N 12.617023 22.295296 14.142458 -0.547908 N 12.870265 20.708971 12.400053 -0.553826 N 14.762200 21.919594 13.181276 -0.542274 N 10.859363 21.022906 13.350560 -0.419438 N 14.973279 20.471035 11.443065 -0.412356 N 14.413623 23.516931 14.837514 -0.416558 N 31.414717 12.617023 14.142458 -0.547908 N 33.001041 12.870265 12.400053 -0.553839 N 31.790418 14.762200 13.181276 -0.542283 N 32.687107 10.859363 13.350560 -0.419437 N 33.238976 14.973279 11.443065 -0.412379 N 30.193084 14.413623 14.837514 -0.416566 N 22.295296 14.237991 14.142458 -0.547910 N 20.708971 13.984747 12.400053 -0.553825 N 21.919594 12.092813 13.181276 -0.542274 N 21.022906 15.995650 13.350560 -0.419440 N 20.471035 11.881732 11.443065 -0.412359 N 23.516931 12.441391 14.837514 -0.416559 N 26.044518 8.867792 4.921056 -0.547911 N 26.297762 7.281468 6.663461 -0.553823 N 28.189696 8.492091 5.882238 -0.542276 N 24.286859 7.595402 5.712954 -0.419440 N 28.400777 7.043533 7.620449 -0.412356 N 27.841118 10.089425 4.226000 -0.416568 N 27.665486 17.987213 4.921056 -0.547908 N 27.412244 19.573538 6.663461 -0.553825 N 25.520309 18.362915 5.882238 -0.542274 N 29.423146 19.259603 5.712954 -0.419438 N 25.309230 19.811474 7.620449 -0.412356 N 25.868886 16.765578 4.226000 -0.416558 N 8.867792 27.665486 4.921056 -0.547910 N 7.281468 27.412244 6.663461 -0.553839 N 8.492091 25.520309 5.882238 -0.542282 N 7.595402 29.423146 5.712954 -0.419438 N 7.043533 25.309230 7.620449 -0.412379 N 10.089425 25.868886 4.226000 -0.416567 N 17.987213 26.044518 4.921056 -0.547910 N 19.573538 26.297762 6.663461 -0.553825 N 18.362915 28.189696 5.882238 -0.542274 N 19.259603 24.286859 5.712954 -0.419440 N 19.811474 28.400777 7.620449 -0.412359 N 16.765578 27.841118 4.226000 -0.416559 O 16.728256 29.955418 17.624219 -0.580304 O 18.920699 29.606303 17.646714 -0.583292 O 21.791765 31.659903 14.296873 -0.571703 O 20.901521 32.847968 12.664655 -0.602286 O 15.934955 7.187208 8.423023 -0.571664 O 15.152668 8.600048 6.880403 -0.588044 O 10.368450 9.521443 6.623046 -0.567377 O 9.027044 8.830196 8.257933 -0.608250 O 34.642419 30.628939 12.684862 -0.579496 O 33.322228 29.656252 14.182873 -0.582552 O 35.288821 26.837821 17.645951 -0.579134 O 37.468373 26.527646 17.652051 -0.599692 O 36.981760 23.754599 17.624219 -0.580305 O 34.789318 24.103714 17.646714 -0.583291 O 31.918248 22.050110 14.296873 -0.571741 O 32.808491 20.862044 12.664655 -0.602300 O 10.920053 19.667800 8.423023 -0.571656 O 11.702338 18.254958 6.880403 -0.588023 O 16.486556 17.333563 6.623046 -0.567437 O 17.827964 18.024811 8.257933 -0.608261 O 19.067593 23.081073 12.684862 -0.579500 O 20.387786 24.053762 14.182873 -0.582546 O 18.421196 26.872196 17.645951 -0.579130 O 16.241644 27.182371 17.652051 -0.599674 O 29.955418 36.981760 17.624219 -0.580308 O 29.606303 34.789318 17.646714 -0.583290 O 31.659903 31.918248 14.296873 -0.571723 O 32.847968 32.808491 12.664655 -0.602296 O 7.187208 10.920053 8.423023 -0.571651 O 8.600048 11.702338 6.880403 -0.588022 O 9.521443 16.486556 6.623046 -0.567430 O 8.830196 17.827964 8.257933 -0.608256 O 30.628939 19.067593 12.684862 -0.579502 O 29.656252 20.387786 14.182873 -0.582552 O 26.837821 18.421196 17.645951 -0.579138 O 26.527646 16.241644 17.652051 -0.599681 O 23.754599 16.728256 17.624219 -0.580304 O 24.103714 18.920699 17.646714 -0.583292 O 22.050110 21.791765 14.296873 -0.571699 O 20.862044 20.901521 12.664655 -0.602286 O 19.667800 15.934955 8.423023 -0.571663 O 18.254958 15.152668 6.880403 -0.588046 O 17.333563 10.368450 6.623046 -0.567436 O 18.024811 9.027044 8.257933 -0.608262 O 23.081073 34.642419 12.684862 -0.579500 O 24.053762 33.322228 14.182873 -0.582546 O 26.872196 35.288821 17.645951 -0.579129 O 27.182371 37.468373 17.652051 -0.599686 O 23.554253 10.327091 1.439295 -0.580304 O 21.361810 10.676206 1.416800 -0.583292 O 18.490744 8.622606 4.766641 -0.571703 O 19.380988 7.434541 6.398859 -0.602286 O 24.347554 33.095301 10.640491 -0.571665 O 25.129841 31.682461 12.183111 -0.588044 O 29.914059 30.761066 12.440468 -0.567377 O 31.255465 31.452313 10.805581 -0.608250 O 5.640090 9.653570 6.378652 -0.579496 O 6.960281 10.626257 4.880641 -0.582552 O 4.993688 13.444688 1.417563 -0.579135 O 2.814136 13.754863 1.411463 -0.599692 O 3.300749 16.527910 1.439295 -0.580305 O 5.493191 16.178795 1.416800 -0.583291 O 8.364261 18.232399 4.766641 -0.571719 O 7.474018 19.420465 6.398859 -0.602299 O 29.362456 20.614709 10.640491 -0.571656 O 28.580171 22.027551 12.183111 -0.588056 O 23.795953 22.948946 12.440468 -0.567438 O 22.454545 22.257698 10.805581 -0.608260 O 21.214916 17.201436 6.378652 -0.579501 O 19.894723 16.228747 4.880641 -0.582546 O 21.861313 13.410313 1.417563 -0.579130 O 24.040865 13.100138 1.411463 -0.599675 O 10.327091 3.300749 1.439295 -0.580307 O 10.676206 5.493191 1.416800 -0.583290 O 8.622606 8.364261 4.766641 -0.571724 O 7.434541 7.474018 6.398859 -0.602296 O 33.095301 29.362456 10.640491 -0.571652 O 31.682461 28.580171 12.183111 -0.588022 O 30.761066 23.795953 12.440468 -0.567442 O 31.452313 22.454545 10.805581 -0.608265 O 9.653570 21.214916 6.378652 -0.579514 O 10.626257 19.894723 4.880641 -0.582585 O 13.444688 21.861313 1.417563 -0.579138 O 13.754863 24.040865 1.411463 -0.599683 O 16.527910 23.554253 1.439295 -0.580304 O 16.178795 21.361810 1.416800 -0.583291 O 18.232399 18.490744 4.766641 -0.571699 O 19.420465 19.380988 6.398859 -0.602286 O 20.614709 24.347554 10.640491 -0.571663 O 22.027551 25.129841 12.183111 -0.588045 O 22.948946 29.914059 12.440468 -0.567435 O 22.257698 31.255465 10.805581 -0.608262 O 17.201436 5.640090 6.378652 -0.579499 O 16.228747 6.960281 4.880641 -0.582547 O 13.410313 4.993688 1.417563 -0.579129 O 13.100138 2.814136 1.411463 -0.599685 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 Zn 8.837849 10.230549 5.516790 1.063939 70.794982 0.12078099E+04 0.34469690E+05 14.270141 11.527657 0.340252 2.025422 0.996646 40.789807 105.650679 0.520179 0.412586 -1.134437 0.106420 0.103224 -0.155385 0.214767 0.058395 -0.084310 -0.082205 -0.018210 0.152395 -0.088643 -0.071441 0.160084 18.282732 19.197738 -5.112780 4.578147 20.946179 3.192951 14.704279 -0.000000 2 Zn 7.099123 9.039397 7.660101 1.059426 73.263050 0.12842182E+04 0.37218617E+05 14.638338 11.926865 0.317037 2.013705 0.996709 41.202183 107.561256 0.508791 0.415380 -1.132466 -0.102010 -0.097776 0.152904 0.208197 0.056140 -0.078857 -0.080614 0.018495 0.122711 -0.083176 -0.068050 0.151226 18.643877 19.737487 -4.551376 3.935778 20.895978 3.524898 15.298166 0.000000 3 Zn 18.017022 16.624590 5.516600 1.063971 70.795912 0.12078706E+04 0.34471946E+05 14.270464 11.528149 0.339971 2.025354 0.996646 40.789673 105.652046 0.520152 0.412601 -1.134424 -0.106497 -0.103263 -0.155329 0.214784 0.058359 0.084279 0.082189 -0.018343 0.152278 -0.088640 -0.071385 0.160025 18.282601 19.197433 -5.112280 -4.578102 20.946255 -3.192023 14.704114 -0.000000 4 Zn 19.755884 17.815611 7.660101 1.059436 73.273210 0.12844127E+04 0.37225865E+05 14.640044 11.928089 0.316878 2.013663 0.996706 41.203160 107.568004 0.508742 0.415402 -1.132445 0.101986 0.097751 0.152858 0.208139 0.056137 0.078829 0.080580 0.018495 0.122664 -0.083150 -0.068026 0.151176 18.646201 19.740008 -4.552159 -3.936243 20.898616 -3.525545 15.299980 0.000000 5 Zn 10.230549 18.016888 5.516790 1.064003 70.776019 0.12074524E+04 0.34456710E+05 14.267274 11.525638 0.340784 2.025621 0.996654 40.786362 105.635219 0.520249 0.412564 -1.134460 0.103233 -0.106440 -0.155379 0.214777 -0.058312 -0.082245 0.084183 0.018245 0.152335 -0.088515 -0.071467 0.159982 18.278472 20.941107 5.111358 3.191509 19.192833 -4.576939 14.701474 -0.000000 6 Zn 9.039397 19.755884 7.660101 1.059451 73.262658 0.12841932E+04 0.37217732E+05 14.638364 11.926807 0.317040 2.013719 0.996709 41.201559 107.559572 0.508788 0.415384 -1.132463 -0.097757 0.101988 0.152873 0.208154 -0.056142 -0.080625 0.078847 -0.018476 0.122749 -0.083183 -0.068048 0.151230 18.643987 20.896185 4.551483 3.524985 19.737656 -3.935898 15.298119 0.000000 7 Zn 16.624590 8.837983 5.516600 1.063969 70.795199 0.12078525E+04 0.34471289E+05 14.270351 11.528030 0.339950 2.025345 0.996646 40.789697 105.651771 0.520158 0.412598 -1.134426 -0.103264 0.106496 -0.155336 0.214789 -0.058353 0.082188 -0.084290 0.018339 0.152295 -0.088644 -0.071387 0.160031 18.282520 20.946268 5.112267 -3.192207 19.197273 4.577971 14.704019 -0.000000 8 Zn 17.815611 7.099123 7.660101 1.059443 73.263204 0.12842179E+04 0.37218634E+05 14.638418 11.926922 0.316904 2.013672 0.996707 41.201942 107.560913 0.508786 0.415384 -1.132463 0.097762 -0.101990 0.152876 0.208159 -0.056142 0.080611 -0.078860 -0.018481 0.122704 -0.083168 -0.068058 0.151225 18.643937 20.896124 4.551441 -3.525079 19.737456 3.935692 15.298230 0.000000 9 Zn 31.444660 30.051960 13.546724 1.063939 70.794965 0.12078095E+04 0.34469676E+05 14.270139 11.527655 0.340253 2.025423 0.996646 40.789802 105.650660 0.520179 0.412586 -1.134437 -0.106420 -0.103223 0.155385 0.214767 0.058395 -0.084310 -0.082206 -0.018210 0.152394 -0.088642 -0.071441 0.160084 18.282731 19.197727 -5.112779 4.578139 20.946182 3.192959 14.704283 -0.000000 10 Zn 33.183386 31.243112 11.403413 1.059425 73.263217 0.12842214E+04 0.37218736E+05 14.638362 11.926881 0.317034 2.013704 0.996709 41.202221 107.561405 0.508791 0.415380 -1.132466 0.102009 0.097776 -0.152903 0.208196 0.056140 -0.078857 -0.080614 0.018495 0.122711 -0.083176 -0.068050 0.151226 18.643911 19.737517 -4.551386 3.935783 20.896023 3.524912 15.298193 0.000000 11 Zn 22.265487 23.657919 13.546914 1.063971 70.796005 0.12078722E+04 0.34472007E+05 14.270478 11.528159 0.339970 2.025353 0.996646 40.789689 105.652119 0.520152 0.412601 -1.134424 0.106497 0.103263 0.155329 0.214784 0.058359 0.084279 0.082189 -0.018343 0.152278 -0.088640 -0.071385 0.160025 18.282621 19.197461 -5.112294 -4.578106 20.946280 -3.192028 14.704124 -0.000000 12 Zn 20.526625 22.466898 11.403413 1.059436 73.273141 0.12844116E+04 0.37225822E+05 14.640033 11.928083 0.316879 2.013664 0.996706 41.203149 107.567954 0.508742 0.415402 -1.132445 -0.101986 -0.097751 -0.152858 0.208139 0.056137 0.078829 0.080580 0.018495 0.122664 -0.083150 -0.068026 0.151177 18.646184 19.739990 -4.552155 -3.936235 20.898596 -3.525544 15.299967 0.000000 13 Zn 30.051826 22.265487 13.546914 1.064007 70.781320 0.12075790E+04 0.34461333E+05 14.268164 11.526419 0.340738 2.025604 0.996653 40.787383 105.640460 0.520218 0.412577 -1.134448 -0.103251 0.106493 0.155391 0.214820 -0.058381 -0.082174 0.084266 0.018272 0.152335 -0.088630 -0.071390 0.160020 18.279371 20.941719 5.111283 3.191688 19.194346 -4.576752 14.702047 -0.000000 14 Zn 31.243112 20.526625 11.403413 1.059453 73.263073 0.12841999E+04 0.37217980E+05 14.638430 11.926851 0.317049 2.013722 0.996708 41.201591 107.559789 0.508787 0.415384 -1.132462 0.097753 -0.101983 -0.152865 0.208144 -0.056140 -0.080619 0.078852 -0.018488 0.122746 -0.083180 -0.068048 0.151228 18.644074 20.896358 4.551528 3.524974 19.737636 -3.935976 15.298226 0.000000 15 Zn 23.657919 31.444526 13.546914 1.063969 70.795130 0.12078513E+04 0.34471245E+05 14.270341 11.528024 0.339951 2.025346 0.996646 40.789684 105.651716 0.520158 0.412598 -1.134426 0.103264 -0.106496 0.155336 0.214789 -0.058353 0.082188 -0.084290 0.018339 0.152296 -0.088644 -0.071387 0.160031 18.282506 20.946250 5.112261 -3.192205 19.197263 4.577965 14.704006 -0.000000 16 Zn 22.466898 33.183386 11.403413 1.059442 73.263266 0.12842190E+04 0.37218675E+05 14.638427 11.926928 0.316903 2.013671 0.996707 41.201953 107.560961 0.508786 0.415384 -1.132463 -0.097762 0.101990 -0.152876 0.208159 -0.056142 0.080611 -0.078860 -0.018481 0.122704 -0.083168 -0.068058 0.151225 18.643951 20.896141 4.551445 -3.525083 19.737474 3.935696 15.298239 0.000000 17 Zn 5.628808 14.760851 0.000000 1.072190 70.412997 0.11900166E+04 0.33830348E+05 14.213880 11.438465 0.354155 2.032409 0.996453 40.567902 104.813895 0.522563 0.412300 -1.134827 0.222507 -0.041898 0.000004 0.226417 -0.042322 0.000001 -0.000007 0.225388 -0.229520 -0.082126 -0.076507 0.158632 18.331997 9.534081 1.906058 -0.000019 19.598922 -0.000131 25.862989 -0.000000 18 Zn 2.687917 15.234304 0.000000 1.053699 73.083127 0.12759809E+04 0.36913627E+05 14.612455 11.879916 0.351727 2.024918 0.996421 41.181626 107.346455 0.510446 0.414776 -1.133087 -0.216963 0.039572 -0.000005 0.220542 -0.047446 0.000006 -0.000008 0.223157 -0.233749 -0.082289 -0.077916 0.160205 18.799286 10.271099 1.470306 -0.000040 19.530945 -0.000242 26.595814 -0.000000 19 Zn 21.226192 12.094149 0.000000 1.072189 70.413044 0.11900174E+04 0.33830377E+05 14.213887 11.438469 0.354155 2.032409 0.996453 40.567911 104.813932 0.522563 0.412300 -1.134827 -0.222507 0.041898 -0.000004 0.226417 -0.042323 0.000001 -0.000007 0.225388 -0.229519 -0.082126 -0.076506 0.158632 18.332009 9.534086 1.906062 -0.000015 19.598937 -0.000125 25.863003 -0.000000 20 Zn 24.167083 11.620696 0.000000 1.053699 73.083155 0.12759814E+04 0.36913647E+05 14.612459 11.879919 0.351727 2.024918 0.996421 41.181632 107.346480 0.510446 0.414776 -1.133087 0.216963 -0.039572 0.000005 0.220542 -0.047446 0.000006 -0.000008 0.223157 -0.233749 -0.082289 -0.077916 0.160205 18.799292 10.271103 1.470310 -0.000039 19.530952 -0.000240 26.595821 -0.000000 21 Zn 14.760851 21.226192 0.000000 1.072190 70.413222 0.11900217E+04 0.33830534E+05 14.213919 11.438498 0.354146 2.032407 0.996453 40.567925 104.814072 0.522562 0.412301 -1.134826 -0.041900 -0.222506 -0.000003 0.226417 0.042321 -0.000008 0.000002 -0.225389 -0.229521 -0.082126 -0.076507 0.158633 18.332046 19.598968 -1.906087 -0.000076 9.534117 -0.000009 25.863054 -0.000000 22 Zn 15.234304 24.167083 0.000000 1.053697 73.086136 0.12760406E+04 0.36915839E+05 14.612941 11.880271 0.351685 2.024904 0.996420 41.182060 107.348789 0.510433 0.414782 -1.133082 0.039574 0.216958 0.000004 0.220538 0.047445 -0.000008 -0.000001 -0.223144 -0.233738 -0.082285 -0.077913 0.160197 18.799969 19.531628 -1.470383 -0.000104 10.271429 0.000024 26.596849 -0.000000 23 Zn 12.094149 5.628808 0.000000 1.072190 70.413406 0.11900250E+04 0.33830654E+05 14.213946 11.438517 0.354143 2.032405 0.996453 40.567959 104.814220 0.522561 0.412301 -1.134826 0.041900 0.222506 0.000003 0.226416 0.042321 -0.000008 0.000003 -0.225389 -0.229521 -0.082125 -0.076507 0.158633 18.332085 19.599010 -1.906083 -0.000073 9.534125 -0.000020 25.863120 -0.000000 24 Zn 11.620696 2.687917 0.000000 1.053698 73.085852 0.12760356E+04 0.36915655E+05 14.612900 11.880246 0.351689 2.024906 0.996420 41.182004 107.348560 0.510433 0.414781 -1.133082 -0.039574 -0.216959 -0.000004 0.220539 0.047445 -0.000008 -0.000001 -0.223145 -0.233739 -0.082285 -0.077913 0.160198 18.799904 19.531559 -1.470371 -0.000096 10.271402 0.000016 26.596751 -0.000000 25 H 16.204313 33.329747 12.818307 0.309658 0.642099 0.40710719E+01 0.33697241E+02 1.240359 1.188054 -1.103402 2.474484 0.999855 2.388265 6.104360 0.569148 1.300155 -0.707361 0.012308 0.028594 -0.020595 0.037326 0.010356 -0.001978 -0.016197 0.000378 -0.019501 -0.019647 -0.000935 0.020582 1.276468 1.309323 0.090162 -0.003032 1.287378 -0.252620 1.232702 0.000000 26 H 11.040096 33.109535 11.571553 0.306637 0.611448 0.38248128E+01 0.31193628E+02 1.200503 1.150930 -1.092035 2.478125 0.999859 2.384473 6.065426 0.578271 1.298731 -0.706993 -0.037245 -0.004419 0.003035 0.037628 0.001415 0.000550 -0.009353 0.033060 -0.013328 -0.020007 0.001195 0.018813 1.235860 1.480959 0.027919 -0.028905 1.072883 -0.143109 1.153738 0.000000 27 H 13.035424 29.827856 15.338503 0.307688 0.605254 0.37825935E+01 0.30820262E+02 1.199707 1.150210 -1.109821 2.470082 0.999839 2.399376 6.137098 0.573143 1.311584 -0.703963 0.023853 -0.017894 0.022608 0.037421 -0.002823 0.008851 -0.015694 0.007153 -0.005034 -0.018721 0.000159 0.018562 1.235381 1.349784 -0.033299 0.124481 1.160219 -0.202162 1.196140 -0.000000 28 H 16.072725 31.278026 15.632081 0.126754 1.273390 0.95512763E+01 0.97500317E+02 1.878563 1.756517 -1.542775 2.137457 0.994803 3.751402 10.526548 0.495321 1.211364 -0.722521 -0.026811 -0.003739 0.017733 0.032361 -0.005780 -0.011734 -0.005583 -0.003009 0.001858 -0.016120 0.004910 0.011210 1.944045 2.518769 0.105280 -0.112235 1.516007 -0.206678 1.797359 0.000000 29 H 20.058007 30.896685 15.914221 0.127827 1.185854 0.89462861E+01 0.89273709E+02 1.765104 1.682893 -1.300200 2.268090 0.995643 3.452141 9.380721 0.517040 1.187138 -0.730807 0.032650 -0.013704 0.019987 0.040661 -0.005124 0.009637 -0.002362 0.012367 -0.004053 -0.008275 -0.006491 0.014765 1.793331 2.042781 -0.087719 0.152146 1.538252 -0.253610 1.798958 -0.000000 30 H 18.460133 32.929607 12.848808 0.130307 1.095508 0.79042105E+01 0.76207546E+02 1.656298 1.567233 -1.071181 2.377537 0.997706 3.262406 8.616500 0.545163 1.165306 -0.736739 0.005486 0.018628 -0.028426 0.034426 -0.004372 0.004907 -0.010279 0.001714 0.013076 -0.010343 -0.003972 0.014315 1.708284 1.694658 0.088362 -0.133444 1.560878 -0.395486 1.869317 -0.000000 31 H 14.190187 33.654691 10.179916 0.126379 1.218340 0.90435364E+01 0.91273713E+02 1.836989 1.718668 -1.527894 2.145129 0.994728 3.755000 10.555510 0.495475 1.224833 -0.718880 0.027554 -0.015882 0.009808 0.033282 -0.001719 -0.001503 -0.004452 0.006623 -0.043994 -0.015800 0.004730 0.011071 1.905534 2.083873 -0.273697 0.253278 1.626107 -0.386758 2.006622 0.000000 32 H 12.737330 8.929291 7.095440 0.127911 1.171741 0.88045278E+01 0.87543634E+02 1.754048 1.671625 -1.294255 2.271673 0.995695 3.440452 9.344230 0.517589 1.190153 -0.730055 0.006019 0.019261 -0.033678 0.039261 0.001060 -0.002915 -0.008298 -0.007638 0.027034 -0.008822 -0.005366 0.014188 1.782355 1.804009 -0.013815 -0.105066 1.582391 -0.335152 1.960665 0.000000 33 H 10.285470 7.669793 9.996907 0.128288 1.111023 0.80326523E+01 0.77749853E+02 1.671832 1.579326 -1.083690 2.369995 0.997564 3.281071 8.679587 0.543438 1.164436 -0.736959 -0.031479 0.000099 0.013227 0.034145 0.001502 -0.009436 -0.007322 0.007880 0.009361 -0.010960 -0.003332 0.014292 1.730949 2.199478 -0.107940 -0.139072 1.411778 -0.148420 1.581589 -0.000000 34 H 10.124341 30.746296 13.584660 0.125496 1.223683 0.90215702E+01 0.91025469E+02 1.838818 1.712689 -1.545466 2.129187 0.995339 3.811592 10.724109 0.497873 1.219288 -0.719468 -0.003078 0.018958 -0.024008 0.030745 -0.009642 0.006288 -0.003891 0.001051 0.010319 -0.011559 -0.001744 0.013303 1.910872 1.881802 0.225333 -0.112330 1.923099 -0.546951 1.927714 0.000000 35 H 34.621473 28.291750 15.746463 0.128920 1.163637 0.87479514E+01 0.86848549E+02 1.745713 1.666323 -1.297474 2.270045 0.995728 3.436292 9.328458 0.518330 1.190264 -0.729975 -0.036975 -0.013404 0.009171 0.040384 0.008522 -0.003572 -0.001134 0.013631 -0.021273 -0.008086 -0.006993 0.015079 1.773459 2.087375 0.172256 -0.023844 1.620544 -0.228437 1.612458 -0.000000 36 H 11.722215 28.434082 16.455625 0.130637 1.089313 0.78379669E+01 0.75572306E+02 1.665639 1.572537 -1.074297 2.378575 0.997577 3.270365 8.698580 0.536930 1.183121 -0.732373 0.026401 -0.011812 0.018023 0.034079 0.002565 0.004149 -0.004366 0.022587 -0.011405 -0.012496 -0.001759 0.014255 1.721014 1.901037 -0.120529 0.264865 1.564660 -0.309619 1.697344 -0.000000 37 H 10.650699 20.380266 12.818307 0.309654 0.642176 0.40717535E+01 0.33704863E+02 1.240561 1.188237 -1.103415 2.474477 0.999855 2.388385 6.105183 0.569035 1.300337 -0.707324 -0.012311 -0.028593 -0.020594 0.037325 0.010359 0.001977 0.016200 0.000376 -0.019511 -0.019652 -0.000935 0.020587 1.276682 1.309547 0.090188 0.003033 1.287595 0.252692 1.232904 0.000000 38 H 15.814915 20.600476 11.571553 0.306642 0.611470 0.38249722E+01 0.31195106E+02 1.200505 1.150932 -1.092037 2.478127 0.999859 2.384488 6.065388 0.578290 1.298681 -0.707003 0.037245 0.004419 0.003034 0.037629 0.001415 -0.000551 0.009352 0.033058 -0.013325 -0.020006 0.001195 0.018811 1.235862 1.480969 0.027921 0.028907 1.072882 0.143108 1.153735 0.000000 39 H 13.819590 23.882159 15.338503 0.307682 0.605245 0.37824950E+01 0.30819028E+02 1.199651 1.150160 -1.109831 2.470075 0.999839 2.399368 6.136885 0.573187 1.311503 -0.703979 -0.023854 0.017894 0.022609 0.037421 -0.002825 -0.008849 0.015693 0.007151 -0.005039 -0.018718 0.000158 0.018561 1.235321 1.349715 -0.033302 -0.124476 1.160164 0.202145 1.196084 -0.000000 40 H 37.637290 22.431989 15.632081 0.126754 1.273353 0.95508612E+01 0.97494205E+02 1.878453 1.756422 -1.542783 2.137452 0.994803 3.751318 10.525923 0.495363 1.211285 -0.722539 0.026810 0.003739 0.017733 0.032361 -0.005780 0.011732 0.005579 -0.003013 0.001864 -0.016117 0.004909 0.011208 1.943925 2.518598 0.105278 0.112238 1.515927 0.206660 1.797251 0.000000 41 H 33.652008 22.813330 15.914221 0.127825 1.185650 0.89441810E+01 0.89245253E+02 1.764664 1.682500 -1.300256 2.268061 0.995642 3.452073 9.379390 0.517203 1.186864 -0.730868 -0.032649 0.013702 0.019988 0.040660 -0.005120 -0.009642 0.002354 0.012361 -0.004043 -0.008281 -0.006483 0.014764 1.792873 2.042216 -0.087688 -0.152093 1.537904 0.253504 1.798497 -0.000000 42 H 35.249879 20.780405 12.848808 0.130305 1.095487 0.79040277E+01 0.76205248E+02 1.656264 1.567205 -1.071233 2.377508 0.997705 3.262408 8.616440 0.545174 1.165291 -0.736742 -0.005486 -0.018627 -0.028426 0.034426 -0.004372 -0.004907 0.010278 0.001714 0.013080 -0.010342 -0.003972 0.014314 1.708246 1.694619 0.088358 0.133438 1.560845 0.395473 1.869275 -0.000000 43 H 12.664823 20.055319 10.179916 0.126378 1.218482 0.90448398E+01 0.91290521E+02 1.837168 1.718820 -1.527939 2.145107 0.994727 3.755154 10.556292 0.495439 1.224873 -0.718871 -0.027553 0.015881 0.009808 0.033281 -0.001717 0.001503 0.004451 0.006625 -0.043987 -0.015798 0.004729 0.011069 1.905729 2.084097 -0.273743 -0.253320 1.626257 0.386824 2.006833 0.000000 44 H 14.117677 17.925716 7.095440 0.127862 1.171925 0.88062006E+01 0.87564244E+02 1.754217 1.671770 -1.294418 2.271576 0.995694 3.440723 9.345115 0.517574 1.190134 -0.730059 -0.006011 -0.019277 -0.033688 0.039276 0.001065 0.002918 0.008292 -0.007633 0.027045 -0.008821 -0.005365 0.014186 1.782530 1.804177 -0.013813 0.105086 1.582531 0.335219 1.960881 0.000000 45 H 16.569540 19.185217 9.996907 0.128287 1.111399 0.80360464E+01 0.77791453E+02 1.672291 1.579727 -1.083717 2.369984 0.997564 3.281310 8.680901 0.543330 1.164537 -0.736938 0.031477 -0.000100 0.013229 0.034144 0.001496 0.009437 0.007321 0.007876 0.009373 -0.010962 -0.003329 0.014291 1.731444 2.200196 -0.107992 0.139133 1.412123 0.148488 1.582012 -0.000000 46 H 16.730671 22.963717 13.584660 0.125530 1.223972 0.90241502E+01 0.91058078E+02 1.839156 1.712978 -1.545410 2.129225 0.995340 3.811444 10.724106 0.497812 1.219350 -0.719458 0.003091 -0.018950 -0.023984 0.030723 -0.009638 -0.006282 0.003900 0.001053 0.010341 -0.011556 -0.001746 0.013302 1.911238 1.882159 0.225405 0.112368 1.923469 0.547120 1.928085 0.000000 47 H 19.088541 25.418265 15.746463 0.128917 1.163582 0.87474688E+01 0.86842964E+02 1.745693 1.666304 -1.297468 2.270042 0.995728 3.436278 9.328519 0.518319 1.190302 -0.729966 0.036974 0.013405 0.009171 0.040384 0.008523 0.003569 0.001132 0.013625 -0.021267 -0.008085 -0.006991 0.015076 1.773437 2.087351 0.172258 0.023850 1.620526 0.228432 1.612435 -0.000000 48 H 15.132800 25.275934 16.455625 0.130639 1.089131 0.78363350E+01 0.75552649E+02 1.665446 1.572366 -1.074202 2.378623 0.997578 3.270214 8.697957 0.536962 1.183111 -0.732375 -0.026402 0.011813 0.018024 0.034081 0.002563 -0.004150 0.004365 0.022585 -0.011400 -0.012494 -0.001760 0.014254 1.720808 1.900802 -0.120513 -0.264823 1.564480 0.309557 1.697141 -0.000000 49 H 33.329747 10.650699 12.818307 0.309654 0.642049 0.40706699E+01 0.33692969E+02 1.240262 1.187967 -1.103412 2.474478 0.999855 2.388294 6.104282 0.569192 1.300092 -0.707372 0.028593 -0.012310 -0.020592 0.037325 -0.010357 -0.016195 0.001979 -0.000374 -0.019504 -0.019644 -0.000938 0.020582 1.276364 1.287272 -0.090149 -0.252585 1.309215 0.003031 1.232604 0.000000 50 H 33.109535 15.814915 11.571553 0.306638 0.611463 0.38249212E+01 0.31194631E+02 1.200504 1.150931 -1.092064 2.478118 0.999859 2.384490 6.065416 0.578284 1.298697 -0.707000 -0.004420 0.037244 0.003038 0.037628 -0.001414 -0.009352 -0.000550 -0.033058 -0.013334 -0.020006 0.001193 0.018813 1.235862 1.072884 -0.027919 -0.143109 1.480961 0.028906 1.153739 0.000000 51 H 29.827856 13.819590 15.338503 0.307689 0.605245 0.37824944E+01 0.30819038E+02 1.199658 1.150166 -1.109825 2.470080 0.999839 2.399323 6.136781 0.573181 1.311517 -0.703977 -0.017895 -0.023853 0.022607 0.037420 0.002824 -0.015693 -0.008849 -0.007152 -0.005039 -0.018719 0.000159 0.018560 1.235329 1.160170 0.033302 -0.202148 1.349726 -0.124478 1.196092 -0.000000 52 H 31.278026 37.637290 15.632081 0.126754 1.273402 0.95513940E+01 0.97501824E+02 1.878574 1.756528 -1.542785 2.137451 0.994803 3.751423 10.526625 0.495320 1.211364 -0.722521 -0.003740 0.026810 0.017732 0.032361 0.005780 -0.005583 0.011732 0.003010 0.001858 -0.016119 0.004911 0.011208 1.944056 1.516015 -0.105281 -0.206681 2.518784 0.112237 1.797370 0.000000 53 H 30.896685 33.652008 15.914221 0.127829 1.185774 0.89454502E+01 0.89262326E+02 1.764931 1.682739 -1.300195 2.268094 0.995643 3.452047 9.379978 0.517104 1.187032 -0.730831 -0.013705 -0.032652 0.019987 0.040663 0.005126 -0.002363 -0.009643 -0.012373 -0.004052 -0.008279 -0.006494 0.014773 1.793150 1.538117 0.087705 -0.253568 2.042556 -0.152123 1.798778 -0.000000 54 H 32.929607 35.249879 12.848808 0.130306 1.095493 0.79040715E+01 0.76205799E+02 1.656276 1.567214 -1.071189 2.377530 0.997706 3.262385 8.616395 0.545170 1.165299 -0.736740 0.018628 -0.005486 -0.028426 0.034426 0.004372 -0.010278 -0.004907 -0.001714 0.013081 -0.010343 -0.003972 0.014315 1.708260 1.560858 -0.088361 -0.395477 1.694633 0.133442 1.869291 -0.000000 55 H 33.654691 12.664823 10.179916 0.126380 1.218346 0.90436064E+01 0.91274713E+02 1.837003 1.718681 -1.527894 2.145130 0.994728 3.755032 10.555661 0.495470 1.224842 -0.718877 -0.015883 -0.027554 0.009808 0.033282 0.001720 -0.004452 0.001503 -0.006624 -0.043994 -0.015800 0.004729 0.011071 1.905549 1.626120 0.273696 -0.386764 2.083885 -0.253277 2.006644 0.000000 56 H 8.929291 14.117677 7.095440 0.127911 1.171726 0.88043719E+01 0.87541623E+02 1.754026 1.671604 -1.294236 2.271680 0.995695 3.440431 9.344123 0.517595 1.190145 -0.730057 0.019260 -0.006020 -0.033678 0.039261 -0.001060 -0.008297 0.002917 0.007635 0.027035 -0.008821 -0.005367 0.014188 1.782334 1.582373 0.013819 -0.335145 1.803991 0.105061 1.960637 0.000000 57 H 7.669793 16.569540 9.996907 0.128291 1.110995 0.80323854E+01 0.77746589E+02 1.671801 1.579297 -1.083642 2.370021 0.997565 3.281024 8.679412 0.543444 1.164433 -0.736960 0.000099 0.031479 0.013228 0.034146 -0.001501 -0.007320 0.009435 -0.007880 0.009360 -0.010959 -0.003331 0.014289 1.730916 1.411754 0.107935 -0.148415 2.199435 0.139073 1.581560 -0.000000 58 H 30.746296 16.730671 13.584660 0.125532 1.223577 0.90206372E+01 0.91013930E+02 1.838735 1.712619 -1.545389 2.129234 0.995340 3.811401 10.723534 0.497874 1.219314 -0.719462 0.018951 0.003090 -0.023985 0.030724 0.009640 -0.003897 -0.006279 -0.001050 0.010348 -0.011558 -0.001740 0.013299 1.910782 1.923006 -0.225318 -0.546906 1.881720 0.112323 1.927619 0.000000 59 H 28.291750 19.088541 15.746463 0.128917 1.163712 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0.013488 -0.041819 -0.000939 0.043950 -0.020217 -0.059713 -0.032812 -0.006324 -0.150991 -0.095914 0.040131 0.055783 10.541365 6.929626 3.026829 0.486309 17.929102 1.312786 6.765367 -0.000000 477 O 17.201436 5.640090 6.378652 -0.579499 30.763428 0.46815628E+03 0.10844376E+05 7.675502 6.572181 0.619206 2.245655 0.999175 27.170747 69.536300 0.764246 0.345987 -1.152438 -0.015745 -0.011487 -0.030278 0.036008 0.003426 -0.003063 -0.000587 0.118529 0.126014 -0.080368 0.036606 0.043762 8.757515 7.147368 1.704214 3.002134 8.858093 2.938796 10.267085 -0.000000 478 O 16.228747 6.960281 4.880641 -0.582547 31.513462 0.46798247E+03 0.10834797E+05 7.810979 6.557033 0.560322 2.225606 0.999111 27.158415 69.391780 0.767889 0.344522 -1.154145 -0.004857 -0.037481 0.000623 0.037800 -0.016595 -0.052035 -0.036564 -0.000036 -0.140604 -0.088826 0.037352 0.051474 9.131111 6.118004 1.316244 0.703229 14.890716 2.019066 6.384612 -0.000000 479 O 13.410313 4.993688 1.417563 -0.579129 30.810813 0.46324475E+03 0.10710246E+05 7.708784 6.546181 0.535483 2.219270 0.998958 27.143207 69.567279 0.763696 0.346894 -1.150834 0.011700 -0.024641 0.025950 0.037649 -0.041969 -0.053951 -0.030159 -0.021856 0.033674 -0.087205 0.034007 0.053198 8.890713 8.599118 -2.177901 3.739054 7.914650 -2.543039 10.158371 -0.000000 480 O 13.100138 2.814136 1.411463 -0.599685 32.692824 0.49807467E+03 0.11716676E+05 8.014994 6.781289 0.521990 2.203941 0.998977 27.695667 71.412319 0.752029 0.346227 -1.152316 0.018313 0.028028 0.016697 0.037413 0.044404 -0.033538 0.052455 0.041160 0.004816 -0.091415 0.043276 0.048138 9.371449 10.268757 2.006160 4.459446 7.477526 1.673869 10.368065 -0.000000 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000014 The total net atomic charge of the unit cell is 0.000004 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= 2256228 The rms potential error without charges in kcal/mol is= 5.87030 The rms potential error with partial charges in kcal/mol is= 1.54211 The RRMSE value at monopole order= 0.26270 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.54412 The RRMSE value at monopole order with cloud penetration is= 0.26304 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.53126 The RRMSE value at dipole order= 0.09050 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.52138 The RRMSE value at dipole order with cloud penetration= 0.08882 ****************************************************** 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.