222 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 7.528000 0.000000 0.000000 }, { 0.000000 17.853000 0.000000 }, { 0.000000 -1.050350 23.733769 }] Zn 7.330315 6.511241 22.984494 0.996326 Zn 2.220685 7.799849 21.661811 0.942890 Zn 7.330315 0.839734 12.616160 0.996327 Zn 2.220685 -0.448874 13.938843 0.942887 Zn 0.197685 10.291409 0.749275 0.996329 Zn 5.307315 9.002801 2.071958 0.942887 Zn 0.197685 15.962916 11.117609 0.996327 Zn 5.307315 17.251524 9.794926 0.942889 H 0.502870 8.214139 17.992570 0.118061 H 7.035669 8.390899 15.894505 0.109722 H 3.724854 6.566417 17.344638 0.120739 H 4.699730 6.458968 19.449824 0.118045 H 1.240614 4.727690 13.549609 0.118118 H 2.076222 6.844317 14.050391 0.115487 H 5.577495 5.158041 15.201479 0.117763 H 4.745651 3.053911 14.660349 0.120872 H 4.185568 10.050788 18.647622 0.113758 H 5.612877 11.299457 17.299544 0.117068 H 0.589442 11.832294 20.427655 0.115868 H 6.689381 10.598012 21.773360 0.104174 H 0.502870 16.989836 17.608083 0.118061 H 7.035669 16.813076 19.706148 0.109722 H 3.724854 0.784558 18.256015 0.120739 H 4.699730 0.892007 16.150830 0.118044 H 1.240614 2.623285 22.051045 0.118116 H 2.076222 0.506658 21.550262 0.115487 H 5.577495 2.192934 20.399174 0.117762 H 4.745651 4.297064 20.940304 0.120872 H 4.185568 15.153187 16.953031 0.113758 H 5.612877 13.904518 18.301109 0.117068 H 0.589442 13.371681 15.172999 0.115868 H 6.689381 14.605963 13.827294 0.104175 H 7.025130 8.588511 5.741199 0.118062 H 0.492331 8.411751 7.839264 0.109722 H 3.803146 10.236233 6.389131 0.120739 H 2.828270 10.343682 4.283945 0.118046 H 6.287386 12.074960 10.184160 0.118116 H 5.451778 9.958333 9.683378 0.115486 H 1.950505 11.644609 8.532290 0.117762 H 2.782349 13.748739 9.073420 0.120872 H 3.342432 6.751862 5.086147 0.113758 H 1.915123 5.503193 6.434225 0.117068 H 6.938558 4.970356 3.306114 0.115867 H 0.838619 6.204638 1.960409 0.104174 H 7.025130 -0.187186 6.125686 0.118061 H 0.492331 -0.010426 4.027621 0.109722 H 3.803146 16.018092 5.477754 0.120739 H 2.828270 15.910643 7.582939 0.118044 H 6.287386 14.179365 1.682724 0.118116 H 5.451778 16.295992 2.183507 0.115487 H 1.950505 14.609716 3.334595 0.117762 H 2.782349 12.505586 2.793465 0.120871 H 3.342432 1.649463 6.780738 0.113758 H 1.915123 2.898132 5.432660 0.117068 H 6.938558 3.430969 8.560770 0.115868 H 0.838619 2.196687 9.906475 0.104173 C 7.120735 7.264342 20.272199 0.601527 C 6.464294 7.325357 18.921747 -0.031562 C 7.147836 7.887871 17.861560 -0.080461 C 6.562910 7.983614 16.609841 -0.153668 C 5.280139 7.482156 16.403357 0.095206 C 4.600361 6.911084 17.475411 -0.137137 C 5.180017 6.840135 18.723570 -0.080122 C 4.540890 7.575622 15.045786 -0.306023 C 5.484148 7.954618 13.880457 0.696424 C 3.496003 8.701588 15.195546 0.697667 C 2.325399 2.316494 13.774842 0.617681 C 2.896022 3.681763 14.080296 -0.029521 C 2.122896 4.815147 13.889002 -0.081881 C 2.617486 6.076112 14.187335 -0.147950 C 3.913054 6.211980 14.687406 0.100003 C 4.693708 5.073892 14.863985 -0.138759 C 4.196860 3.821024 14.552123 -0.093018 C 4.330106 9.472006 21.241249 0.548891 C 5.273364 10.233957 20.358115 -0.024249 C 4.975255 10.429353 19.016920 -0.082382 C 5.824414 11.173702 18.216854 -0.133051 C 6.983726 11.741214 18.738048 0.098975 C 7.307430 11.491693 20.067851 -0.137637 C 6.459777 10.754264 20.864831 -0.085268 C 1.240614 13.588675 18.567877 0.699359 C 7.120735 0.086633 15.328455 0.601526 C 6.464294 0.025618 16.678906 -0.031561 C 7.147836 -0.536896 17.739094 -0.080462 C 6.562910 -0.632639 18.990813 -0.153669 C 5.280139 -0.131181 19.197296 0.095206 C 4.600361 0.439891 18.125242 -0.137137 C 5.180017 0.510840 16.877083 -0.080122 C 4.540890 -0.224647 20.554868 -0.306023 C 5.484148 -0.603643 21.720196 0.696424 C 3.496003 16.502387 20.405108 0.697667 C 2.325399 5.034481 21.825811 0.617681 C 2.896022 3.669212 21.520358 -0.029522 C 2.122896 2.535828 21.711652 -0.081881 C 2.617486 1.274863 21.413318 -0.147951 C 3.913054 1.138995 20.913248 0.100003 C 4.693708 2.277083 20.736669 -0.138759 C 4.196860 3.529951 21.048530 -0.093018 C 4.330106 15.731969 14.359405 0.548885 C 5.273364 14.970018 15.242538 -0.024248 C 4.975255 14.774622 16.583734 -0.082382 C 5.824414 14.030273 17.383799 -0.133052 C 6.983726 13.462761 16.862606 0.098975 C 7.307430 13.712282 15.532802 -0.137639 C 6.459777 14.449711 14.735822 -0.085269 C 1.240614 11.615300 17.032777 0.699359 C 0.407265 9.538308 3.461570 0.601528 C 1.063706 9.477293 4.812022 -0.031561 C 0.380164 8.914779 5.872209 -0.080461 C 0.965090 8.819036 7.123928 -0.153668 C 2.247861 9.320494 7.330412 0.095206 C 2.927639 9.891566 6.258358 -0.137137 C 2.347983 9.962515 5.010199 -0.080122 C 2.987110 9.227028 8.687983 -0.306023 C 2.043852 8.848032 9.853312 0.696424 C 4.031997 8.101062 8.538223 0.697667 C 5.202601 14.486156 9.958927 0.617681 C 4.631978 13.120887 9.653473 -0.029522 C 5.405104 11.987503 9.844767 -0.081882 C 4.910514 10.726538 9.546434 -0.147951 C 3.614946 10.590670 9.046363 0.100003 C 2.834292 11.728758 8.869784 -0.138759 C 3.331140 12.981626 9.181646 -0.093019 C 3.197894 7.330644 2.492520 0.548898 C 2.254636 6.568693 3.375654 -0.024250 C 2.552745 6.373297 4.716849 -0.082381 C 1.703586 5.628948 5.516915 -0.133051 C 0.544274 5.061436 4.995721 0.098975 C 0.220570 5.310957 3.665918 -0.137636 C 1.068223 6.048386 2.868938 -0.085269 C 6.287386 3.213975 5.165892 0.699359 C 0.407265 16.716017 8.405314 0.601526 C 1.063706 16.777032 7.054863 -0.031561 C 0.380164 17.339546 5.994675 -0.080461 C 0.965090 17.435289 4.742956 -0.153669 C 2.247861 16.933831 4.536473 0.095207 C 2.927639 16.362759 5.608527 -0.137137 C 2.347983 16.291810 6.856686 -0.080122 C 2.987110 17.027297 3.178901 -0.306023 C 2.043852 17.406293 2.013573 0.696424 C 4.031997 0.300263 3.328661 0.697667 C 5.202601 11.768169 1.907958 0.617681 C 4.631978 13.133438 2.213411 -0.029522 C 5.405104 14.266822 2.022117 -0.081882 C 4.910514 15.527787 2.320451 -0.147951 C 3.614946 15.663655 2.820521 0.100003 C 2.834292 14.525567 2.997100 -0.138759 C 3.331140 13.272699 2.685239 -0.093018 C 3.197894 1.070681 9.374364 0.548891 C 2.254636 1.832632 8.491231 -0.024249 C 2.552745 2.028028 7.150035 -0.082382 C 1.703586 2.772377 6.349970 -0.133051 C 0.544274 3.339889 6.871163 0.098975 C 0.220570 3.090368 8.200967 -0.137638 C 1.068223 2.352939 8.997947 -0.085269 C 6.287386 5.187350 6.700992 0.699359 C 0.334996 12.601987 17.800327 -0.309059 C 7.193004 4.200663 5.933442 -0.309059 O 0.764092 7.708525 20.340789 -0.542781 O 6.468058 6.785917 21.235552 -0.527570 O 3.067660 1.323456 14.010044 -0.516428 O 1.158559 2.269124 13.336479 -0.575829 O 3.247579 9.090092 20.689438 -0.499612 O 4.599608 9.278345 22.434345 -0.399493 O 1.315142 7.839218 23.406480 -0.690584 O 0.764092 -0.357550 15.259864 -0.542778 O 6.468058 0.565058 14.365101 -0.527571 O 3.067660 6.027519 21.590610 -0.516426 O 1.158559 5.081851 22.264174 -0.575827 O 3.247579 16.113883 14.911215 -0.499610 O 4.599608 15.925630 13.166308 -0.399481 O 1.315142 -0.488243 12.194173 -0.690569 O 6.763908 9.094125 3.392980 -0.542782 O 1.059942 10.016733 2.498217 -0.527569 O 4.460340 15.479194 9.723725 -0.516428 O 6.369441 14.533526 10.397290 -0.575828 O 4.280421 7.712558 3.044331 -0.499610 O 2.928392 7.524305 1.299424 -0.399503 O 6.212858 8.963432 0.327289 -0.690575 O 6.763908 17.160200 8.473905 -0.542778 O 1.059942 16.237592 9.368668 -0.527571 O 4.460340 10.775131 2.143159 -0.516426 O 6.369441 11.720799 1.469595 -0.575828 O 4.280421 0.688767 8.822554 -0.499609 O 2.928392 0.877020 10.567461 -0.399492 O 6.212858 17.290893 11.539596 -0.690576 F 6.550866 7.159435 13.824208 -0.193787 F 5.935075 9.219250 13.950709 -0.210728 F 4.864594 7.843959 12.697804 -0.207888 F 2.924628 9.054782 14.024284 -0.216242 F 4.032750 9.812934 15.695853 -0.200503 F 2.496285 8.347463 16.008665 -0.195299 F 1.800698 14.476490 17.761403 -0.191542 F 2.240333 12.981269 19.234558 -0.212631 F 0.532982 14.277742 19.480915 -0.206496 F 6.550866 0.191540 21.776445 -0.193788 F 5.935075 15.984725 21.649944 -0.210728 F 4.864594 -0.492984 22.902850 -0.207888 F 2.924628 16.149193 21.576369 -0.216240 F 4.032750 15.391041 19.904800 -0.200502 F 2.496285 16.856512 19.591989 -0.195298 F 1.800698 10.727485 17.839250 -0.191541 F 2.240333 12.222706 16.366095 -0.212631 F 0.532982 10.926233 16.119739 -0.206496 F 0.977134 9.643215 9.909561 -0.193788 F 1.592925 7.583400 9.783060 -0.210728 F 2.663406 8.958691 11.035965 -0.207889 F 4.603372 7.747868 9.709485 -0.216241 F 3.495250 6.989716 8.037916 -0.200502 F 5.031715 8.455187 7.725104 -0.195298 F 5.727302 2.326160 5.972366 -0.191542 F 5.287667 3.821381 4.499211 -0.212631 F 6.995018 2.524908 4.252854 -0.206496 F 0.977134 16.611110 1.957324 -0.193787 F 1.592925 0.817925 2.083825 -0.210728 F 2.663406 17.295634 0.830919 -0.207889 F 4.603372 0.653457 2.157400 -0.216241 F 3.495250 1.411609 3.828969 -0.200502 F 5.031715 -0.053862 4.141780 -0.195298 F 5.727302 6.075165 5.894519 -0.191541 F 5.287667 4.579944 7.367674 -0.212631 F 6.995018 5.876417 7.614030 -0.206496 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 7.330315 6.511241 22.984494 0.996326 79.829019 0.16481004E+04 0.51089103E+05 15.712672 13.681195 0.139667 1.921717 0.998914 44.717227 122.688101 0.463944 0.425888 -1.119891 -0.052833 -0.078088 0.034764 0.100487 0.069369 0.032229 -0.052384 -0.096365 -0.242907 -0.121163 -0.008866 0.130030 17.942974 17.266415 -4.174770 -1.094737 15.012249 3.324929 21.550258 0.027645 2 Zn 2.220685 7.799849 21.661811 0.942890 90.156426 0.17999277E+04 0.56995767E+05 16.804854 14.156997 0.029653 1.879077 0.998615 46.008727 127.270550 0.463234 0.417560 -1.126276 0.026241 -0.004117 -0.008519 0.027895 -0.036922 0.020372 -0.013363 0.011553 0.279986 -0.084092 -0.014693 0.098785 19.476198 22.412489 3.176091 -2.482974 18.182355 -2.640941 17.833750 0.054631 3 Zn 7.330315 0.839734 12.616160 0.996327 79.828537 0.16480871E+04 0.51088564E+05 15.712579 13.681114 0.139696 1.921727 0.998914 44.717149 122.687564 0.463947 0.425887 -1.119892 -0.052833 0.078087 -0.034764 0.100486 -0.069369 -0.032227 -0.052386 -0.096366 -0.242904 -0.121162 -0.008868 0.130030 17.942866 17.266303 4.174752 1.094715 15.012161 3.324899 21.550134 0.027852 4 Zn 2.220685 -0.448874 13.938843 0.942887 90.155892 0.17999164E+04 0.56995295E+05 16.804766 14.156935 0.029679 1.879086 0.998615 46.008603 127.269914 0.463236 0.417559 -1.126277 0.026242 0.004117 0.008517 0.027895 0.036921 -0.020374 -0.013358 0.011561 0.279986 -0.084091 -0.014693 0.098784 19.476084 22.412341 -3.176063 2.482914 18.182287 -2.640919 17.833624 0.054732 5 Zn 0.197685 10.291409 0.749275 0.996329 79.828728 0.16480930E+04 0.51088813E+05 15.712638 13.681167 0.139663 1.921717 0.998914 44.717126 122.687749 0.463945 0.425888 -1.119891 0.052836 0.078089 -0.034765 0.100490 0.069371 0.032227 -0.052386 -0.096366 -0.242914 -0.121165 -0.008869 0.130033 17.942932 17.266376 -4.174759 -1.094742 15.012222 3.324923 21.550199 0.027648 6 Zn 5.307315 9.002801 2.071958 0.942887 90.157111 0.17999442E+04 0.56996426E+05 16.804940 14.157062 0.029637 1.879070 0.998615 46.008929 127.271315 0.463232 0.417560 -1.126276 -0.026241 0.004115 0.008522 0.027895 -0.036925 0.020367 -0.013363 0.011553 0.279980 -0.084093 -0.014688 0.098781 19.476306 22.412638 3.176126 -2.482994 18.182454 -2.640959 17.833827 0.054633 7 Zn 0.197685 15.962916 11.117609 0.996327 79.828247 0.16480809E+04 0.51088323E+05 15.712540 13.681088 0.139699 1.921729 0.998914 44.717077 122.687282 0.463948 0.425887 -1.119892 0.052834 -0.078087 0.034764 0.100487 -0.069369 -0.032229 -0.052385 -0.096362 -0.242907 -0.121163 -0.008865 0.130029 17.942814 17.266256 4.174727 1.094704 15.012125 3.324886 21.550062 0.027855 8 Zn 5.307315 17.251524 9.794926 0.942889 90.156413 0.17999281E+04 0.56995775E+05 16.804844 14.156992 0.029650 1.879076 0.998615 46.008733 127.270499 0.463234 0.417559 -1.126277 -0.026240 -0.004114 -0.008520 0.027893 0.036925 -0.020367 -0.013359 0.011558 0.279975 -0.084094 -0.014685 0.098779 19.476185 22.412467 -3.176092 2.482947 18.182372 -2.640939 17.833715 0.054734 9 H 0.502870 8.214139 17.992570 0.118061 1.071770 0.79012558E+01 0.78240357E+02 1.799474 1.695999 -1.246832 2.289234 0.994120 3.764693 10.998364 0.453091 1.365168 -0.689431 0.038755 0.013929 0.005204 0.041510 0.005913 0.001621 -0.001099 0.022369 -0.008762 -0.011442 -0.002770 0.014212 1.849612 2.377100 0.319324 0.140137 1.575271 0.018168 1.596465 0.000129 10 H 7.035669 8.390899 15.894505 0.109722 1.141470 0.88709665E+01 0.90952911E+02 1.907782 1.820733 -1.536600 2.143937 0.991245 4.114092 12.466147 0.426293 1.401370 -0.680937 0.023618 0.019165 -0.024910 0.039314 0.006828 -0.004060 -0.007043 0.013316 0.010485 -0.012957 0.000130 0.012826 1.926065 1.912305 0.237204 -0.248825 1.669348 -0.213721 2.196543 0.000050 11 H 3.724854 6.566417 17.344638 0.120739 1.125389 0.85830352E+01 0.85176913E+02 1.747837 1.684901 -1.012022 2.398451 0.998189 3.404969 9.373953 0.497607 1.240335 -0.719354 -0.038323 -0.016559 0.001766 0.041785 0.014339 -0.004264 -0.005427 0.020881 0.001828 -0.018509 -0.001020 0.019530 1.764636 2.154160 0.275927 0.207898 1.529209 0.066563 1.610540 0.000077 12 H 4.699730 6.458968 19.449824 0.118045 1.034486 0.73883121E+01 0.71683737E+02 1.729113 1.616588 -1.235295 2.290133 0.995074 3.688427 10.540873 0.475933 1.326431 -0.696928 -0.022629 -0.014331 0.028910 0.039411 0.008074 0.000634 -0.003364 0.013882 0.001528 -0.011801 0.001335 0.010465 1.771896 1.658731 0.231679 -0.330085 1.599042 -0.357207 2.057914 0.000059 13 H 1.240614 4.727690 13.549609 0.118118 1.171421 0.86292724E+01 0.85416229E+02 1.765577 1.664318 -0.991413 2.406881 0.998056 3.392340 9.208837 0.514056 1.203731 -0.727601 -0.037474 -0.000180 -0.016260 0.040850 -0.004188 0.009191 -0.001872 0.011646 -0.027523 -0.012816 -0.002501 0.015317 1.791150 2.250644 0.112918 0.314301 1.619319 0.086348 1.503488 0.000056 14 H 2.076222 6.844317 14.050391 0.115487 1.154204 0.87085829E+01 0.88202997E+02 1.878225 1.770970 -1.293700 2.262419 0.994631 3.835045 11.266306 0.447779 1.350536 -0.692505 -0.027171 0.027027 -0.010948 0.039857 -0.005020 0.008291 -0.000412 0.005321 -0.027937 -0.012909 0.000033 0.012877 1.917722 1.911146 -0.396703 0.100783 2.329014 -0.009520 1.513006 0.000041 15 H 5.577495 5.158041 15.201479 0.117763 1.162247 0.89248234E+01 0.89587581E+02 1.796319 1.725771 -1.081603 2.365398 0.997366 3.482130 9.694257 0.487596 1.251405 -0.716557 0.038722 -0.003549 0.015389 0.041819 -0.007140 0.012514 -0.001072 0.008567 -0.042321 -0.019371 -0.000056 0.019427 1.807153 2.211635 0.153688 0.298140 1.672810 0.117392 1.537015 0.000006 16 H 4.745651 3.053911 14.660349 0.120872 1.044912 0.73356614E+01 0.70558041E+02 1.699960 1.579856 -1.132645 2.343065 0.996405 3.519246 9.791037 0.499082 1.275930 -0.708589 0.025528 -0.030332 0.004628 0.039914 -0.004772 0.007719 0.000729 0.008358 -0.028760 -0.012798 -0.000416 0.013214 1.752533 1.672055 -0.406201 0.086674 2.250055 -0.086489 1.335490 0.000096 17 H 4.185568 10.050788 18.647622 0.113758 1.042227 0.77265748E+01 0.76487440E+02 1.796245 1.699485 -1.330082 2.245318 0.992693 3.916242 11.638608 0.441392 1.401777 -0.681275 -0.033496 -0.015939 -0.016325 0.040528 0.011240 0.005720 0.000931 0.011123 0.006315 -0.013926 -0.000018 0.013944 1.846154 2.238650 0.305460 0.277365 1.652615 0.094618 1.647198 0.000347 18 H 5.612877 11.299457 17.299544 0.117068 1.036349 0.80521841E+01 0.80219599E+02 1.768610 1.720847 -1.249067 2.287166 0.994161 3.798470 11.179189 0.445797 1.379120 -0.686767 -0.013296 0.002880 -0.040058 0.042305 0.004787 0.007155 -0.003772 0.013684 0.045322 -0.016995 -0.000973 0.017969 1.777159 1.573510 0.071333 0.146818 1.649982 -0.128923 2.107986 0.000191 19 H 0.589442 11.832294 20.427655 0.115868 1.227409 0.94278024E+01 0.95801200E+02 1.850062 1.763618 -1.097950 2.353582 0.996999 3.537673 9.861693 0.487209 1.237172 -0.719669 0.034130 0.009396 0.021827 0.041588 0.005999 0.011937 -0.000252 0.013443 0.033473 -0.015581 -0.003830 0.019411 1.878012 2.243373 0.410010 0.213804 1.725859 0.004705 1.664802 -0.000068 20 H 6.689381 10.598012 21.773360 0.104174 1.147422 0.83981578E+01 0.83613449E+02 1.815882 1.695491 -1.067230 2.359262 0.996849 3.686064 10.457070 0.479265 1.283626 -0.707038 0.009626 -0.002752 0.034848 0.036257 0.008589 0.008221 0.000280 0.010394 0.020983 -0.014303 -0.000038 0.014342 1.879977 1.540841 0.008832 0.179981 1.536251 -0.268227 2.562838 -0.000066 21 H 0.502870 16.989836 17.608083 0.118061 1.071770 0.79012542E+01 0.78240331E+02 1.799474 1.695998 -1.246830 2.289235 0.994120 3.764692 10.998358 0.453091 1.365168 -0.689432 0.038755 -0.013929 -0.005204 0.041510 -0.005913 -0.001621 -0.001099 0.022369 -0.008762 -0.011442 -0.002770 0.014212 1.849611 2.377098 -0.319324 -0.140137 1.575270 0.018169 1.596465 0.000130 22 H 7.035669 16.813076 19.706148 0.109722 1.141472 0.88709822E+01 0.90953112E+02 1.907783 1.820734 -1.536600 2.143937 0.991245 4.114097 12.466164 0.426293 1.401369 -0.680937 0.023618 -0.019165 0.024910 0.039314 -0.006828 0.004060 -0.007043 0.013316 0.010485 -0.012957 0.000130 0.012826 1.926067 1.912306 -0.237204 0.248825 1.669350 -0.213721 2.196544 0.000028 23 H 3.724854 0.784558 18.256015 0.120739 1.125389 0.85830338E+01 0.85176891E+02 1.747836 1.684900 -1.012020 2.398452 0.998189 3.404969 9.373951 0.497607 1.240335 -0.719354 -0.038323 0.016559 -0.001766 0.041785 -0.014339 0.004264 -0.005427 0.020881 0.001828 -0.018509 -0.001020 0.019530 1.764636 2.154159 -0.275926 -0.207898 1.529209 0.066563 1.610540 0.000074 24 H 4.699730 0.892007 16.150830 0.118044 1.034488 0.73883241E+01 0.71683885E+02 1.729115 1.616589 -1.235297 2.290132 0.995074 3.688432 10.540891 0.475933 1.326431 -0.696928 -0.022629 0.014330 -0.028910 0.039411 -0.008074 -0.000634 -0.003364 0.013882 0.001528 -0.011801 0.001335 0.010465 1.771898 1.658733 -0.231679 0.330086 1.599044 -0.357208 2.057916 0.000078 25 H 1.240614 2.623285 22.051045 0.118116 1.171420 0.86292625E+01 0.85416106E+02 1.765576 1.664317 -0.991412 2.406881 0.998056 3.392338 9.208830 0.514056 1.203732 -0.727601 -0.037474 0.000180 0.016260 0.040850 0.004188 -0.009191 -0.001872 0.011646 -0.027523 -0.012816 -0.002501 0.015317 1.791150 2.250643 -0.112918 -0.314301 1.619319 0.086348 1.503488 -0.000041 26 H 2.076222 0.506658 21.550262 0.115487 1.154204 0.87085876E+01 0.88203060E+02 1.878226 1.770971 -1.293700 2.262419 0.994631 3.835046 11.266311 0.447779 1.350536 -0.692505 -0.027171 -0.027027 0.010948 0.039857 0.005020 -0.008291 -0.000412 0.005321 -0.027937 -0.012909 0.000033 0.012877 1.917723 1.911147 0.396703 -0.100783 2.329015 -0.009520 1.513007 -0.000007 27 H 5.577495 2.192934 20.399174 0.117762 1.162247 0.89248273E+01 0.89587630E+02 1.796319 1.725771 -1.081604 2.365397 0.997366 3.482130 9.694257 0.487596 1.251405 -0.716557 0.038722 0.003549 -0.015389 0.041819 0.007140 -0.012514 -0.001072 0.008567 -0.042321 -0.019371 -0.000056 0.019427 1.807154 2.211636 -0.153688 -0.298140 1.672810 0.117392 1.537016 -0.000040 28 H 4.745651 4.297064 20.940304 0.120872 1.044911 0.73356502E+01 0.70557893E+02 1.699958 1.579853 -1.132641 2.343066 0.996405 3.519242 9.791017 0.499083 1.275928 -0.708589 0.025528 0.030332 -0.004628 0.039914 0.004772 -0.007719 0.000729 0.008358 -0.028760 -0.012798 -0.000416 0.013214 1.752531 1.672053 0.406200 -0.086674 2.250051 -0.086489 1.335488 0.000051 29 H 4.185568 15.153187 16.953031 0.113758 1.042222 0.77265263E+01 0.76486825E+02 1.796239 1.699479 -1.330068 2.245325 0.992693 3.916227 11.638546 0.441393 1.401776 -0.681275 -0.033497 0.015939 0.016324 0.040528 -0.011241 -0.005720 0.000930 0.011123 0.006315 -0.013927 -0.000017 0.013944 1.846148 2.238642 -0.305459 -0.277363 1.652610 0.094617 1.647191 0.000350 30 H 5.612877 13.904518 18.301109 0.117068 1.036351 0.80522056E+01 0.80219864E+02 1.768612 1.720849 -1.249068 2.287165 0.994161 3.798475 11.179206 0.445797 1.379120 -0.686767 -0.013295 -0.002880 0.040058 0.042305 -0.004787 -0.007155 -0.003772 0.013684 0.045322 -0.016995 -0.000973 0.017968 1.777161 1.573511 -0.071333 -0.146818 1.649984 -0.128923 2.107988 0.000176 31 H 0.589442 13.371681 15.172999 0.115868 1.227419 0.94279084E+01 0.95802591E+02 1.850075 1.763631 -1.097958 2.353578 0.996999 3.537694 9.861783 0.487206 1.237175 -0.719668 0.034130 -0.009396 -0.021827 0.041588 -0.005999 -0.011937 -0.000252 0.013443 0.033473 -0.015581 -0.003830 0.019411 1.878026 2.243391 -0.410014 -0.213806 1.725872 0.004705 1.664813 0.000016 32 H 6.689381 14.605963 13.827294 0.104175 1.147400 0.83979585E+01 0.83611042E+02 1.815867 1.695478 -1.067184 2.359287 0.996850 3.686028 10.456971 0.479263 1.283637 -0.707036 0.009623 0.002753 -0.034848 0.036257 -0.008590 -0.008220 0.000279 0.010394 0.020983 -0.014305 -0.000035 0.014340 1.879961 1.540830 -0.008832 -0.179978 1.536240 -0.268224 2.562814 0.000001 33 H 7.025130 8.588511 5.741199 0.118062 1.071771 0.79012600E+01 0.78240409E+02 1.799475 1.695999 -1.246831 2.289234 0.994120 3.764695 10.998371 0.453091 1.365168 -0.689431 -0.038755 -0.013929 -0.005204 0.041510 0.005913 0.001621 -0.001099 0.022369 -0.008762 -0.011442 -0.002770 0.014212 1.849612 2.377101 0.319324 0.140137 1.575271 0.018168 1.596465 0.000131 34 H 0.492331 8.411751 7.839264 0.109722 1.141472 0.88709785E+01 0.90953068E+02 1.907783 1.820734 -1.536601 2.143937 0.991245 4.114095 12.466159 0.426292 1.401370 -0.680937 -0.023618 -0.019165 0.024910 0.039314 0.006828 -0.004060 -0.007043 0.013316 0.010485 -0.012957 0.000130 0.012826 1.926066 1.912306 0.237204 -0.248825 1.669349 -0.213721 2.196544 0.000052 35 H 3.803146 10.236233 6.389131 0.120739 1.125390 0.85830395E+01 0.85176976E+02 1.747838 1.684902 -1.012022 2.398451 0.998189 3.404970 9.373961 0.497606 1.240336 -0.719354 0.038323 0.016559 -0.001766 0.041785 0.014339 -0.004264 -0.005427 0.020881 0.001828 -0.018509 -0.001020 0.019530 1.764638 2.154162 0.275927 0.207898 1.529210 0.066563 1.610542 0.000080 36 H 2.828270 10.343682 4.283945 0.118046 1.034486 0.73883092E+01 0.71683707E+02 1.729113 1.616588 -1.235294 2.290133 0.995074 3.688427 10.540875 0.475933 1.326431 -0.696928 0.022629 0.014330 -0.028910 0.039411 0.008074 0.000634 -0.003363 0.013882 0.001528 -0.011801 0.001335 0.010465 1.771895 1.658731 0.231679 -0.330085 1.599042 -0.357207 2.057913 0.000059 37 H 6.287386 12.074960 10.184160 0.118116 1.171422 0.86292824E+01 0.85416358E+02 1.765579 1.664319 -0.991413 2.406881 0.998056 3.392342 9.208846 0.514055 1.203732 -0.727601 0.037474 0.000180 0.016260 0.040850 -0.004188 0.009191 -0.001872 0.011646 -0.027523 -0.012816 -0.002501 0.015317 1.791152 2.250646 0.112918 0.314301 1.619321 0.086348 1.503490 0.000056 38 H 5.451778 9.958333 9.683378 0.115486 1.154204 0.87085847E+01 0.88203020E+02 1.878226 1.770970 -1.293700 2.262420 0.994631 3.835045 11.266306 0.447779 1.350537 -0.692505 0.027171 -0.027027 0.010948 0.039857 -0.005020 0.008291 -0.000412 0.005321 -0.027937 -0.012909 0.000033 0.012877 1.917723 1.911147 -0.396703 0.100783 2.329015 -0.009520 1.513007 0.000042 39 H 1.950505 11.644609 8.532290 0.117762 1.162246 0.89248161E+01 0.89587494E+02 1.796319 1.725771 -1.081602 2.365398 0.997366 3.482129 9.694255 0.487596 1.251406 -0.716556 -0.038722 0.003549 -0.015389 0.041819 -0.007140 0.012514 -0.001072 0.008567 -0.042321 -0.019371 -0.000056 0.019427 1.807153 2.211635 0.153688 0.298140 1.672810 0.117392 1.537015 0.000008 40 H 2.782349 13.748739 9.073420 0.120872 1.044911 0.73356553E+01 0.70557964E+02 1.699959 1.579855 -1.132642 2.343066 0.996405 3.519244 9.791029 0.499082 1.275929 -0.708589 -0.025528 0.030332 -0.004628 0.039914 -0.004772 0.007719 0.000729 0.008358 -0.028760 -0.012798 -0.000416 0.013214 1.752532 1.672054 -0.406201 0.086674 2.250054 -0.086489 1.335489 0.000097 41 H 3.342432 6.751862 5.086147 0.113758 1.042236 0.77266629E+01 0.76488542E+02 1.796256 1.699494 -1.330097 2.245310 0.992693 3.916268 11.638709 0.441390 1.401776 -0.681275 0.033496 0.015938 0.016325 0.040528 0.011240 0.005721 0.000931 0.011123 0.006315 -0.013926 -0.000018 0.013944 1.846166 2.238665 0.305463 0.277368 1.652625 0.094619 1.647207 0.000348 42 H 1.915123 5.503193 6.434225 0.117068 1.036352 0.80522050E+01 0.80219853E+02 1.768612 1.720849 -1.249067 2.287166 0.994161 3.798474 11.179201 0.445797 1.379119 -0.686767 0.013296 -0.002880 0.040058 0.042305 0.004787 0.007155 -0.003772 0.013684 0.045322 -0.016995 -0.000973 0.017969 1.777161 1.573511 0.071333 0.146818 1.649983 -0.128924 2.107989 0.000193 43 H 6.938558 4.970356 3.306114 0.115867 1.227410 0.94278159E+01 0.95801386E+02 1.850065 1.763621 -1.097949 2.353582 0.996999 3.537676 9.861709 0.487208 1.237174 -0.719669 -0.034130 -0.009396 -0.021827 0.041588 0.005999 0.011937 -0.000252 0.013443 0.033473 -0.015581 -0.003830 0.019411 1.878015 2.243378 0.410011 0.213805 1.725862 0.004705 1.664804 -0.000069 44 H 0.838619 6.204638 1.960409 0.104174 1.147444 0.83983516E+01 0.83615820E+02 1.815898 1.695506 -1.067266 2.359241 0.996849 3.686104 10.457194 0.479265 1.283618 -0.707039 -0.009627 0.002751 -0.034847 0.036257 0.008587 0.008223 0.000281 0.010393 0.020983 -0.014302 -0.000041 0.014343 1.879994 1.540855 0.008833 0.179983 1.536264 -0.268231 2.562864 -0.000068 45 H 7.025130 -0.187186 6.125686 0.118061 1.071770 0.79012544E+01 0.78240342E+02 1.799474 1.695999 -1.246830 2.289235 0.994120 3.764693 10.998365 0.453091 1.365169 -0.689431 -0.038755 0.013929 0.005204 0.041510 -0.005913 -0.001621 -0.001099 0.022369 -0.008762 -0.011442 -0.002770 0.014212 1.849612 2.377100 -0.319324 -0.140137 1.575271 0.018169 1.596465 0.000133 46 H 0.492331 -0.010426 4.027621 0.109722 1.141472 0.88709845E+01 0.90953146E+02 1.907784 1.820734 -1.536601 2.143936 0.991245 4.114098 12.466170 0.426292 1.401369 -0.680937 -0.023618 0.019165 -0.024910 0.039314 -0.006828 0.004060 -0.007043 0.013316 0.010485 -0.012957 0.000130 0.012826 1.926067 1.912307 -0.237204 0.248825 1.669350 -0.213721 2.196545 0.000030 47 H 3.803146 16.018092 5.477754 0.120739 1.125389 0.85830283E+01 0.85176828E+02 1.747836 1.684900 -1.012020 2.398452 0.998189 3.404968 9.373950 0.497606 1.240335 -0.719354 0.038323 -0.016559 0.001766 0.041785 -0.014339 0.004264 -0.005427 0.020881 0.001828 -0.018509 -0.001020 0.019530 1.764636 2.154159 -0.275926 -0.207898 1.529209 0.066563 1.610540 0.000078 48 H 2.828270 15.910643 7.582939 0.118044 1.034486 0.73883152E+01 0.71683779E+02 1.729114 1.616589 -1.235296 2.290132 0.995074 3.688430 10.540885 0.475933 1.326432 -0.696928 0.022629 -0.014330 0.028910 0.039411 -0.008074 -0.000634 -0.003364 0.013882 0.001528 -0.011801 0.001335 0.010465 1.771897 1.658732 -0.231679 0.330086 1.599043 -0.357208 2.057915 0.000080 49 H 6.287386 14.179365 1.682724 0.118116 1.171421 0.86292661E+01 0.85416145E+02 1.765576 1.664317 -0.991413 2.406881 0.998056 3.392338 9.208828 0.514056 1.203731 -0.727601 0.037474 -0.000180 -0.016260 0.040850 0.004188 -0.009191 -0.001872 0.011646 -0.027523 -0.012816 -0.002501 0.015317 1.791150 2.250642 -0.112918 -0.314301 1.619319 0.086348 1.503488 -0.000039 50 H 5.451778 16.295992 2.183507 0.115487 1.154205 0.87085930E+01 0.88203128E+02 1.878226 1.770971 -1.293701 2.262419 0.994631 3.835047 11.266315 0.447779 1.350536 -0.692505 0.027171 0.027027 -0.010948 0.039857 0.005020 -0.008291 -0.000412 0.005321 -0.027937 -0.012909 0.000033 0.012877 1.917724 1.911148 0.396703 -0.100783 2.329016 -0.009520 1.513007 -0.000006 51 H 1.950505 14.609716 3.334595 0.117762 1.162248 0.89248343E+01 0.89587718E+02 1.796320 1.725772 -1.081605 2.365397 0.997366 3.482131 9.694261 0.487596 1.251405 -0.716557 -0.038722 -0.003549 0.015389 0.041819 0.007140 -0.012514 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-0.051660 3.806235 0.000100 207 F 2.663406 8.958691 11.035965 -0.207889 16.365185 0.22357978E+03 0.42591252E+04 4.978912 4.509680 0.703066 2.451711 0.998564 19.218832 43.059269 0.942601 0.341107 -1.169085 0.004292 -0.002927 0.001867 0.005521 0.006056 0.061023 0.011784 0.030901 0.189955 -0.049361 -0.048242 0.097602 5.344347 4.153424 -0.032844 1.395364 3.511953 -0.369779 8.367664 0.000069 208 F 4.603372 7.747868 9.709485 -0.216241 14.924075 0.21067078E+03 0.39636584E+04 4.667222 4.387891 0.678568 2.445302 0.998089 19.291049 43.297566 0.949895 0.342719 -1.164857 -0.001166 0.001244 0.006327 0.006553 -0.010618 0.053841 -0.033901 0.006234 0.182839 -0.054771 -0.041219 0.095990 4.804318 4.154757 -0.603448 1.090795 3.989221 -0.725069 6.268976 0.000097 209 F 3.495250 6.989716 8.037916 -0.200502 15.424248 0.21920586E+03 0.41567813E+04 4.772017 4.473874 0.739683 2.477538 0.997620 19.025671 42.581220 0.943310 0.342410 -1.167534 -0.001660 -0.000175 -0.000814 0.001857 0.054991 0.026049 0.048075 -0.072640 -0.067131 -0.054717 -0.046553 0.101270 4.958683 4.126748 0.584644 0.512600 6.477260 1.635139 4.272042 0.000034 210 F 5.031715 8.455187 7.725104 -0.195298 16.576315 0.23963729E+03 0.46259224E+04 4.955008 4.654809 0.801397 2.509749 0.997206 18.809783 41.860593 0.935797 0.339063 -1.175636 -0.004506 0.000519 0.003956 0.006018 0.027518 -0.062819 -0.023892 0.080655 0.013144 -0.052601 -0.043269 0.095870 5.120382 6.571389 -0.104090 -1.695166 4.083508 0.161760 4.706250 0.000013 211 F 5.727302 2.326160 5.972366 -0.191542 16.996808 0.24945452E+03 0.48681691E+04 5.074498 4.769868 0.748071 2.486852 0.996857 18.936545 42.491269 0.917655 0.342021 -1.172084 0.001069 -0.000968 0.002894 0.003233 0.035566 -0.038282 -0.061295 -0.036334 0.009964 -0.053571 -0.041577 0.095148 5.315470 5.584331 1.728622 -0.799214 6.013876 -1.066899 4.348202 0.000076 212 F 5.287667 3.821381 4.499211 -0.212631 14.445997 0.20644974E+03 0.38558464E+04 4.522090 4.315555 0.900723 2.527387 0.998952 19.035758 42.252645 0.969417 0.338291 -1.171316 -0.000324 0.000801 -0.002078 0.002251 -0.046239 0.048212 -0.041162 0.058525 -0.045203 -0.059735 -0.037268 0.097002 4.634038 5.818044 -0.627504 1.118415 4.305655 -0.435158 3.778415 0.000004 213 F 6.995018 2.524908 4.252854 -0.206496 14.908918 0.21810074E+03 0.41297339E+04 4.619476 4.459495 0.864014 2.520014 0.998096 19.053821 42.583545 0.946010 0.341937 -1.168184 0.003692 0.000859 0.006224 0.007287 -0.042968 -0.050411 0.046750 -0.000323 0.042447 -0.050751 -0.043845 0.094596 4.668132 4.343760 -0.637423 -0.622997 5.291344 1.186613 4.369293 0.000005 214 F 0.977134 16.611110 1.957324 -0.193787 13.759885 0.18963241E+03 0.34627997E+04 4.337779 4.105698 1.094077 2.606692 0.999409 18.576856 40.598935 1.006233 0.333344 -1.177168 0.011373 0.006375 0.004212 0.013701 0.067211 0.003211 0.001719 0.044950 -0.148271 -0.049581 -0.046090 0.095671 4.424088 5.662251 1.289757 0.359539 3.971786 0.149467 3.638228 -0.000060 215 F 1.592925 0.817925 2.083825 -0.210728 13.571856 0.19280766E+03 0.35436361E+04 4.313382 4.157840 0.846452 2.505428 0.999007 18.987256 41.946842 0.991149 0.336235 -1.171909 0.001060 0.001682 0.001591 0.002546 -0.046314 -0.011520 0.008725 -0.117739 -0.132872 -0.057862 -0.040204 0.098066 4.314197 3.687813 -0.868218 0.008100 5.448542 -0.051661 3.806235 -0.000079 216 F 2.663406 17.295634 0.830919 -0.207889 16.365182 0.22357980E+03 0.42591258E+04 4.978911 4.509679 0.703065 2.451710 0.998564 19.218835 43.059272 0.942602 0.341107 -1.169085 0.004292 0.002928 -0.001866 0.005521 -0.006056 -0.061023 0.011784 0.030901 0.189955 -0.049361 -0.048242 0.097602 5.344345 4.153422 0.032844 -1.395362 3.511953 -0.369779 8.367661 -0.000071 217 F 4.603372 0.653457 2.157400 -0.216241 14.924092 0.21067105E+03 0.39636650E+04 4.667227 4.387894 0.678567 2.445302 0.998089 19.291054 43.297592 0.949894 0.342719 -1.164857 -0.001166 -0.001244 -0.006327 0.006553 0.010618 -0.053841 -0.033901 0.006234 0.182839 -0.054771 -0.041219 0.095990 4.804322 4.154761 0.603450 -1.090798 3.989225 -0.725071 6.268982 -0.000076 218 F 3.495250 1.411609 3.828969 -0.200502 15.424253 0.21920594E+03 0.41567834E+04 4.772019 4.473875 0.739681 2.477537 0.997620 19.025671 42.581221 0.943310 0.342410 -1.167534 -0.001660 0.000175 0.000814 0.001857 -0.054991 -0.026049 0.048075 -0.072640 -0.067131 -0.054717 -0.046553 0.101270 4.958685 4.126749 -0.584644 -0.512601 6.477262 1.635141 4.272044 -0.000030 219 F 5.031715 -0.053862 4.141780 -0.195298 16.576299 0.23963703E+03 0.46259160E+04 4.955005 4.654806 0.801398 2.509749 0.997206 18.809777 41.860571 0.935797 0.339063 -1.175636 -0.004506 -0.000519 -0.003956 0.006018 -0.027518 0.062819 -0.023892 0.080655 0.013144 -0.052601 -0.043269 0.095870 5.120378 6.571382 0.104089 1.695165 4.083506 0.161760 4.706247 -0.000015 220 F 5.727302 6.075165 5.894519 -0.191541 16.996827 0.24945479E+03 0.48681759E+04 5.074502 4.769870 0.748068 2.486851 0.996857 18.936554 42.491297 0.917654 0.342021 -1.172084 0.001069 0.000968 -0.002894 0.003233 -0.035566 0.038282 -0.061295 -0.036333 0.009964 -0.053571 -0.041577 0.095148 5.315474 5.584337 -1.728626 0.799215 6.013882 -1.066900 4.348203 0.000069 221 F 5.287667 4.579944 7.367674 -0.212631 14.445984 0.20644952E+03 0.38558412E+04 4.522087 4.315553 0.900723 2.527388 0.998952 19.035751 42.252621 0.969417 0.338291 -1.171316 -0.000324 -0.000802 0.002078 0.002251 0.046239 -0.048212 -0.041162 0.058525 -0.045203 -0.059735 -0.037268 0.097002 4.634035 5.818039 0.627503 -1.118415 4.305652 -0.435159 3.778415 0.000081 222 F 6.995018 5.876417 7.614030 -0.206496 14.908911 0.21810060E+03 0.41297307E+04 4.619474 4.459493 0.864014 2.520015 0.998096 19.053819 42.583536 0.946010 0.341937 -1.168184 0.003692 -0.000859 -0.006223 0.007287 0.042967 0.050411 0.046750 -0.000323 0.042447 -0.050751 -0.043845 0.094596 4.668130 4.343759 0.637422 0.622997 5.291340 1.186612 4.369292 0.000080 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 3.955368 The total net atomic charge of the unit cell is 0.000005 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= 46264 The rms potential error without charges in kcal/mol is= 4.10535 The rms potential error with partial charges in kcal/mol is= 0.99181 The RRMSE value at monopole order= 0.24159 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.99714 The RRMSE value at monopole order with cloud penetration is= 0.24289 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.65665 The RRMSE value at dipole order= 0.15995 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.63942 The RRMSE value at dipole order with cloud penetration= 0.15575 ****************************************************** 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.