188 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 15.733000 0.000000 0.000000 }, { -7.866500 13.625178 0.000000 }, { 0.000000 0.000000 16.486000 }] Zn 0.000000 9.083361 13.572924 0.965158 Zn 7.866500 4.541817 2.913076 0.965158 Ag 11.417674 3.653864 4.419567 0.489902 Ag 5.322002 1.910250 4.419567 0.489898 Ag 6.859824 8.061064 4.419567 0.489894 Ag -3.551174 9.971314 12.066433 0.489901 Ag 2.544498 11.714928 12.066433 0.489898 Ag 1.006676 5.564114 12.066433 0.489895 H -3.919090 7.720026 12.890403 0.122620 H -2.606171 9.102981 0.395664 0.115244 H 10.305115 7.758176 14.420304 0.108648 H -4.134632 9.188820 2.093722 0.113258 H 8.754628 7.969367 16.087039 0.115288 H -0.902288 7.228157 9.855331 0.122812 H 11.606234 5.728025 11.731438 0.117665 H -1.514301 6.127243 7.919874 0.115874 H 11.057939 4.557622 9.792684 0.115352 H 0.778783 13.159197 12.890403 0.122617 H 1.319999 11.330698 0.395664 0.115246 H 9.432720 0.821598 14.420304 0.108648 H 2.158568 12.611465 2.093722 0.113258 H 10.390860 2.058764 16.087039 0.115289 H -1.155589 10.792503 9.855331 0.122813 H 7.023998 0.709872 11.731438 0.117665 H -1.803002 11.872980 7.919874 0.115874 H 6.284547 1.769911 9.792684 0.115352 H 3.140307 6.371133 12.890403 0.122620 H 1.286173 6.816677 0.395664 0.115244 H 3.861665 5.045403 14.420304 0.108648 H 1.976065 5.450071 2.093722 0.113258 H 4.454012 3.597047 16.087039 0.115289 H 2.057876 9.229696 9.855331 0.122812 H 4.969268 7.187281 11.731438 0.117664 H 3.317303 9.250133 7.919874 0.115873 H 6.257014 7.297645 9.792684 0.115351 H 11.785590 5.905152 3.595597 0.122620 H 10.472671 4.522197 16.090336 0.115244 H -2.438615 5.867002 2.065696 0.108648 H 12.001132 4.436358 14.392278 0.113258 H -0.888128 5.655811 0.398961 0.115288 H 8.768788 6.397021 6.630669 0.122812 H -3.739734 7.897153 4.754562 0.117664 H 9.380801 7.497935 8.566126 0.115874 H -3.191439 9.067556 6.693316 0.115352 H 7.087717 0.465981 3.595597 0.122618 H 6.546501 2.294480 16.090336 0.115246 H -1.566220 12.803580 2.065696 0.108648 H 5.707932 1.013713 14.392278 0.113258 H -2.524360 11.566414 0.398961 0.115289 H 9.022089 2.832675 6.630669 0.122813 H 0.842502 12.915306 4.754562 0.117665 H 9.669502 1.752198 8.566126 0.115874 H 1.581953 11.855267 6.693316 0.115352 H 4.726193 7.254045 3.595597 0.122620 H 6.580327 6.808501 16.090336 0.115244 H 4.004835 8.579775 2.065696 0.108647 H 5.890435 8.175107 14.392278 0.113258 H 3.412488 10.028131 0.398961 0.115288 H 5.808624 4.395482 6.630669 0.122812 H 2.897232 6.437897 4.754562 0.117664 H 4.549197 4.375045 8.566126 0.115873 H 1.609486 6.327533 6.693316 0.115351 C -2.050797 7.394384 12.224369 0.352000 C -3.027029 7.804502 13.139342 -0.501809 C -2.744622 8.342696 14.423601 0.362500 C -3.827052 8.435348 15.452328 0.017415 C -3.488006 8.861816 0.225858 -0.110709 C 10.569429 8.082456 15.251199 -0.130981 C -4.402880 8.942204 1.238099 -0.134375 C 9.639609 8.202357 16.250250 -0.111962 C 9.998321 8.651988 0.975971 0.056499 C 9.046475 8.725564 2.024481 0.288697 C -2.452775 6.602761 10.987919 0.019294 C -1.671631 6.704950 9.842142 -0.117217 C 12.139583 5.801601 10.973082 -0.135123 C -2.026410 6.041404 8.691419 -0.135427 C 11.806830 5.110804 9.807521 -0.140309 C 12.566734 5.238881 8.698014 0.044076 C 12.178915 4.542634 7.482995 0.293156 C -0.437377 11.704028 12.224369 0.352015 C 0.405911 12.344411 13.139342 -0.501808 C 0.730798 11.830742 14.423601 0.362512 C 1.352251 12.721829 15.452328 0.017418 C 1.552060 12.214972 0.225858 -0.110706 C 9.581397 0.430556 15.251199 -0.130979 C 2.079116 12.967082 1.238099 -0.134374 C 10.150145 1.175853 16.250250 -0.111959 C 10.360181 0.640383 0.975971 0.056502 C 10.899822 1.427919 2.024481 0.288700 C -0.921954 12.447963 10.987919 0.019298 C -1.224027 11.720378 9.842142 -0.117214 C 6.821042 0.211190 10.973082 -0.135122 C -1.621286 12.359399 8.691419 -0.135427 C 6.389171 0.844761 9.807521 -0.140308 C 6.120137 0.122627 8.698014 0.044078 C 5.711079 0.806611 7.482995 0.293156 C 2.488174 8.151944 12.224369 0.351999 C 2.621118 7.101443 13.139342 -0.501807 C 2.013824 7.076917 14.423601 0.362492 C 2.474801 6.093180 15.452328 0.017415 C 1.935946 6.173568 0.225858 -0.110709 C 3.448674 5.112167 15.251199 -0.130980 C 2.323764 5.341070 1.238099 -0.134374 C 3.809746 4.246968 16.250250 -0.111962 C 3.240998 4.332807 0.975971 0.056500 C 3.653203 3.471695 2.024481 0.288699 C 3.374729 8.199632 10.987919 0.019296 C 2.895659 8.825028 9.842142 -0.117216 C 4.638875 7.612387 10.973082 -0.135123 C 3.647696 8.849553 8.691419 -0.135427 C 5.403499 7.669613 9.807521 -0.140309 C 4.912629 8.263670 8.698014 0.044076 C 5.709506 8.275933 7.482995 0.293155 C 9.917297 6.230794 4.261631 0.352001 C 10.893529 5.820676 3.346658 -0.501809 C 10.611122 5.282482 2.062399 0.362500 C 11.693552 5.189830 1.033672 0.017415 C 11.354506 4.763362 16.260142 -0.110709 C -2.702929 5.542722 1.234801 -0.130981 C 12.269380 4.682974 15.247901 -0.134375 C -1.773109 5.422821 0.235750 -0.111962 C -2.131821 4.973190 15.510029 0.056499 C -1.179975 4.899614 14.461519 0.288697 C 10.319275 7.022417 5.498081 0.019294 C 9.538131 6.920228 6.643858 -0.117217 C -4.273083 7.823577 5.512918 -0.135123 C 9.892910 7.583774 7.794581 -0.135427 C -3.940330 8.514374 6.678479 -0.140309 C -4.700234 8.386297 7.787986 0.044076 C -4.312415 9.082544 9.003005 0.293156 C 8.303877 1.921150 4.261631 0.352014 C 7.460589 1.280767 3.346658 -0.501808 C 7.135702 1.794436 2.062399 0.362511 C 6.514249 0.903349 1.033672 0.017418 C 6.314440 1.410206 16.260142 -0.110706 C -1.714897 13.194622 1.234801 -0.130979 C 5.787384 0.658096 15.247901 -0.134374 C -2.283645 12.449325 0.235750 -0.111959 C -2.493680 12.984795 15.510029 0.056502 C -3.033322 12.197259 14.461519 0.288699 C 8.788454 1.177215 5.498081 0.019297 C 9.090527 1.904800 6.643858 -0.117214 C 1.045458 13.413988 5.512918 -0.135123 C 9.487786 1.265779 7.794581 -0.135428 C 1.477329 12.780417 6.678479 -0.140309 C 1.746363 13.502551 7.787986 0.044078 C 2.155421 12.818567 9.003005 0.293155 C 5.378326 5.473234 4.261631 0.352000 C 5.245382 6.523735 3.346658 -0.501808 C 5.852676 6.548261 2.062399 0.362494 C 5.391699 7.531998 1.033672 0.017415 C 5.930554 7.451610 16.260142 -0.110709 C 4.417826 8.513011 1.234801 -0.130980 C 5.542736 8.284108 15.247901 -0.134374 C 4.056754 9.378210 0.235750 -0.111962 C 4.625502 9.292371 15.510029 0.056500 C 4.213297 10.153483 14.461519 0.288699 C 4.491772 5.425546 5.498081 0.019297 C 4.970841 4.800150 6.643858 -0.117217 C 3.227625 6.012791 5.512918 -0.135123 C 4.218804 4.775625 7.794581 -0.135427 C 2.463001 5.955565 6.678479 -0.140309 C 2.953871 5.361508 7.787986 0.044076 C 2.156994 5.349245 9.003005 0.293155 N 11.863469 4.015340 6.533402 -0.402759 N 8.248812 8.807315 2.893293 -0.406815 N 5.412152 1.343443 6.533402 -0.402755 N 11.369452 2.077840 2.893293 -0.406811 N 6.323879 8.266395 6.533402 -0.402757 N 3.981236 2.740023 2.893293 -0.406813 N -3.996969 9.609838 9.952598 -0.402759 N -0.382312 4.817863 13.592707 -0.406815 N 2.454348 12.281735 9.952598 -0.402755 N -3.502952 11.547338 13.592707 -0.406811 N 1.542621 5.358783 9.952598 -0.402757 N 3.885264 10.885155 13.592707 -0.406813 O -0.800810 7.630100 12.311910 -0.500994 O -1.623646 8.736464 14.782996 -0.463531 O -0.858235 10.503650 12.311910 -0.501026 O 0.511323 10.663064 14.782996 -0.463592 O 1.659045 9.116607 12.311910 -0.500999 O 1.112323 7.850828 14.782996 -0.463511 O 8.667310 5.995078 4.174090 -0.500995 O 9.490146 4.888714 1.703004 -0.463531 O 8.724735 3.121528 4.174090 -0.501026 O 7.355177 2.962114 1.703004 -0.463591 O 6.207455 4.508571 4.174090 -0.500999 O 6.754177 5.774350 1.703004 -0.463511 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 0.000000 9.083361 13.572924 0.965158 84.945697 0.14786065E+04 0.44638689E+05 17.265353 13.704410 0.200751 1.954657 0.995453 44.154305 119.819571 0.425940 0.476321 -1.088248 0.000002 0.000122 0.003071 0.003073 0.000012 0.000021 0.000106 -0.000133 0.148650 -0.024843 -0.024708 0.049550 22.554647 26.350679 -0.000052 0.000140 26.348767 0.000123 14.964495 0.000018 2 Zn 7.866500 4.541817 2.913076 0.965158 84.945692 0.14786064E+04 0.44638685E+05 17.265353 13.704410 0.200751 1.954657 0.995453 44.154306 119.819579 0.425939 0.476321 -1.088248 -0.000002 -0.000122 -0.003071 0.003073 0.000012 0.000021 0.000106 -0.000134 0.148650 -0.024843 -0.024707 0.049550 22.554648 26.350676 -0.000047 0.000141 26.348772 0.000125 14.964496 0.000018 3 Ag 11.417674 3.653864 4.419567 0.489902 186.953734 0.45135452E+04 0.17299086E+06 26.182366 22.262338 1.045383 2.014217 0.998066 83.027858 222.522592 0.388102 0.411770 -1.175056 -0.081467 -0.044077 0.003669 0.092699 0.027190 0.008780 0.054978 -0.029335 0.219958 -0.071633 -0.029279 0.100912 32.376843 21.649755 4.770955 8.454365 31.328640 11.291770 44.152135 0.000076 4 Ag 5.322002 1.910250 4.419567 0.489898 186.952327 0.45135130E+04 0.17298926E+06 26.182182 22.262217 1.045367 2.014211 0.998066 83.027873 222.522168 0.388104 0.411769 -1.175058 0.002560 0.092588 0.003669 0.092696 -0.026300 0.043223 -0.035091 -0.032420 0.219973 -0.071635 -0.029280 0.100915 32.376558 24.776879 -6.576483 5.551697 28.201077 -12.967452 44.151719 0.000064 5 Ag 6.859824 8.061064 4.419567 0.489894 186.953671 0.45135558E+04 0.17299135E+06 26.182334 22.262346 1.045395 2.014218 0.998066 83.028049 222.523093 0.388102 0.411770 -1.175057 0.078896 -0.048504 0.003672 0.092686 -0.000883 -0.051997 -0.019892 0.061777 0.219979 -0.071643 -0.029273 0.100916 32.376780 33.040594 1.805477 -14.006148 19.937694 1.675869 44.152051 0.000053 6 Ag -3.551174 9.971314 12.066433 0.489901 186.953766 0.45135458E+04 0.17299089E+06 26.182369 22.262340 1.045383 2.014217 0.998066 83.027862 222.522607 0.388102 0.411770 -1.175056 0.081466 0.044077 -0.003669 0.092699 0.027190 0.008780 0.054978 -0.029335 0.219958 -0.071633 -0.029279 0.100912 32.376848 21.649757 4.770954 8.454368 31.328644 11.291773 44.152143 0.000075 7 Ag 2.544498 11.714928 12.066433 0.489898 186.952294 0.45135117E+04 0.17298920E+06 26.182178 22.262213 1.045367 2.014212 0.998066 83.027866 222.522134 0.388104 0.411769 -1.175058 -0.002560 -0.092588 -0.003668 0.092696 -0.026300 0.043223 -0.035091 -0.032420 0.219975 -0.071636 -0.029280 0.100916 32.376555 24.776869 -6.576480 5.551695 28.201078 -12.967453 44.151717 0.000064 8 Ag 1.006676 5.564114 12.066433 0.489895 186.953687 0.45135567E+04 0.17299140E+06 26.182336 22.262348 1.045394 2.014218 0.998066 83.028053 222.523115 0.388102 0.411770 -1.175057 -0.078896 0.048504 -0.003672 0.092686 -0.000883 -0.051997 -0.019892 0.061777 0.219978 -0.071643 -0.029273 0.100915 32.376781 33.040597 1.805480 -14.006146 19.937694 1.675868 44.152053 0.000054 9 H -3.919090 7.720026 12.890403 0.122620 1.319292 0.10832292E+02 0.11589056E+03 2.038839 1.960381 -1.687461 2.065574 0.990801 4.224393 12.764199 0.430315 1.330429 -0.694949 -0.031395 -0.004147 -0.007971 0.032655 0.004062 0.002194 0.010120 0.031946 0.005132 -0.021505 0.004903 0.016602 2.088592 2.386129 0.076001 -0.004814 1.745456 0.163846 2.134191 -0.000001 10 H -2.606171 9.102981 0.395664 0.115244 1.128278 0.82765691E+01 0.81046664E+02 1.718118 1.627154 -0.979945 2.408045 0.998611 3.362663 9.068941 0.521414 1.199606 -0.728478 0.036249 0.009361 0.008018 0.038288 0.007718 0.012119 0.005983 0.018918 0.008681 -0.013914 -0.006927 0.020842 1.781622 2.241424 0.320349 -0.058634 1.608574 0.038969 1.494868 0.000003 11 H 10.305115 7.758176 14.420304 0.108648 1.115784 0.83075958E+01 0.81470768E+02 1.711297 1.637199 -0.813340 2.488168 0.999342 3.354018 9.068352 0.516203 1.209927 -0.726526 -0.010935 -0.015349 -0.032146 0.037263 0.008168 0.003137 0.010717 0.021799 0.025325 -0.020853 0.004302 0.016551 1.728142 1.615099 0.059613 -0.009246 1.418268 0.226557 2.151061 0.000002 12 H -4.134632 9.188820 2.093722 0.113258 1.067750 0.77532391E+01 0.74510165E+02 1.644868 1.567943 -0.798396 2.499967 0.999606 3.231117 8.564166 0.536001 1.189073 -0.731871 0.014953 0.008391 0.034263 0.038314 0.005524 0.002981 0.007131 0.024943 0.021639 -0.018840 0.005106 0.013733 1.662495 1.440225 0.110715 0.090738 1.432722 0.162283 2.114538 0.000001 13 H 8.754628 7.969367 16.087039 0.115288 0.986999 0.67292584E+01 0.63319328E+02 1.638974 1.515053 -0.938845 2.434698 0.998450 3.405273 9.358500 0.508882 1.279145 -0.708420 -0.032730 -0.013824 -0.007240 0.036260 0.007117 0.000889 0.008843 0.013971 0.022919 -0.016415 0.003722 0.012693 1.730655 2.535219 0.231046 0.028844 1.302153 0.010328 1.354594 0.000001 14 H -0.902288 7.228157 9.855331 0.122812 1.050512 0.75942841E+01 0.73770326E+02 1.726359 1.627060 -1.024661 2.399943 0.997903 3.444721 9.669282 0.482347 1.307229 -0.703456 0.033618 0.023746 0.000644 0.041163 0.014323 -0.009345 0.002381 0.005279 -0.009514 -0.017528 -0.000305 0.017833 1.795009 2.167806 0.433345 0.071172 1.668366 0.126690 1.548856 0.000002 15 H 11.606234 5.728025 11.731438 0.117665 1.089332 0.78210733E+01 0.75404931E+02 1.670573 1.577333 -0.870088 2.466848 0.999153 3.266085 8.700565 0.532551 1.192921 -0.730514 -0.021745 -0.002825 0.031032 0.037998 0.011331 -0.008598 0.004039 0.011893 0.012804 -0.017881 0.003663 0.014218 1.712468 1.551540 0.106921 -0.325078 1.412534 0.046554 2.173328 0.000003 16 H -1.514301 6.127243 7.919874 0.115874 1.073528 0.78448657E+01 0.75924907E+02 1.677976 1.599030 -0.790708 2.505600 0.999635 3.280398 8.843859 0.517784 1.222247 -0.723863 0.024547 0.004695 -0.029488 0.038654 0.012161 -0.007045 0.005517 0.009064 0.019737 -0.019137 0.007062 0.012076 1.698216 1.749119 0.059884 -0.339745 1.351180 0.023408 1.994350 0.000001 17 H 11.057939 4.557622 9.792684 0.115352 1.073531 0.75591183E+01 0.71814373E+02 1.617413 1.521362 -0.787020 2.505723 0.999596 3.158734 8.185315 0.561488 1.148221 -0.742112 -0.030690 -0.022362 0.001406 0.037998 0.014662 -0.005499 0.005792 0.011015 0.015944 -0.020717 0.007461 0.013255 1.660222 1.843971 0.497785 0.083312 1.702872 0.097421 1.433823 0.000002 18 H 0.778783 13.159197 12.890403 0.122617 1.319307 0.10832417E+02 0.11589190E+03 2.038828 1.960371 -1.687467 2.065567 0.990801 4.224392 12.764076 0.430324 1.330401 -0.694954 0.012106 0.029262 -0.007971 0.032656 0.011803 0.007668 -0.006960 -0.023010 0.005131 -0.021506 0.004903 0.016603 2.088579 1.839795 0.239414 0.144301 2.291763 -0.077755 2.134180 -0.000002 19 H 1.319999 11.330698 0.395664 0.115246 1.128264 0.82764465E+01 0.81045191E+02 1.718106 1.627144 -0.979940 2.408050 0.998611 3.362649 9.068898 0.521415 1.199608 -0.728477 -0.010018 -0.036074 0.008018 0.038288 0.004333 -0.000878 -0.013487 -0.022827 0.008680 -0.013914 -0.006927 0.020841 1.781609 1.489346 0.113856 0.063065 2.360623 0.031295 1.494858 0.000002 20 H 9.432720 0.821598 14.420304 0.108648 1.115754 0.83072826E+01 0.81466600E+02 1.711236 1.637144 -0.813348 2.488164 0.999342 3.353956 9.068004 0.516225 1.209891 -0.726534 -0.007825 0.017145 -0.032146 0.037263 0.005356 0.007712 -0.008076 -0.025047 0.025326 -0.020853 0.004301 0.016552 1.728080 1.415804 0.055420 0.200816 1.617460 -0.105268 2.150975 0.000002 21 H 2.158568 12.611465 2.093722 0.113258 1.067776 0.77535081E+01 0.74513738E+02 1.644929 1.567997 -0.798408 2.499961 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0.117665 1.089334 0.78211012E+01 0.75405353E+02 1.670583 1.577343 -0.870090 2.466847 0.999153 3.266094 8.700630 0.532545 1.192931 -0.730512 0.008426 0.020244 0.031032 0.037998 -0.000515 0.007797 0.005426 -0.025572 0.012804 -0.017881 0.003663 0.014218 1.712479 1.354697 0.006730 0.202858 1.609394 0.258251 2.173345 0.000002 25 H -1.803002 11.872980 7.919874 0.115874 1.073520 0.78447865E+01 0.75923849E+02 1.677958 1.599015 -0.790697 2.505606 0.999635 3.280377 8.843747 0.517790 1.222236 -0.723865 -0.008208 -0.023605 -0.029488 0.038654 -0.002156 0.008301 0.003342 -0.025595 0.019738 -0.019137 0.007062 0.012076 1.698198 1.398791 0.142368 0.190141 1.701477 0.282520 1.994326 0.000001 26 H 6.284547 1.769911 9.792684 0.115352 1.073541 0.75592250E+01 0.71815830E+02 1.617443 1.521389 -0.787012 2.505726 0.999596 3.158754 8.185463 0.561473 1.148244 -0.742106 -0.004020 0.037759 0.001406 0.037999 -0.002560 0.007766 0.001866 -0.030903 0.015942 -0.020717 0.007461 0.013255 1.660254 1.307074 -0.187801 0.042715 2.239839 -0.120865 1.433849 0.000001 27 H 3.140307 6.371133 12.890403 0.122620 1.319288 0.10832259E+02 0.11589012E+03 2.038835 1.960378 -1.687462 2.065574 0.990801 4.224389 12.764183 0.430315 1.330429 -0.694949 0.019289 -0.025115 -0.007971 0.032656 -0.015864 -0.009861 -0.003160 -0.008937 0.005132 -0.021505 0.004903 0.016602 2.088588 1.971440 -0.315417 -0.139489 2.160134 -0.086094 2.134189 -0.000002 28 H 1.286173 6.816677 0.395664 0.115244 1.128285 0.82766458E+01 0.81047670E+02 1.718131 1.627167 -0.979969 2.408034 0.998611 3.362679 9.069023 0.521409 1.199613 -0.728476 -0.026232 0.026712 0.008019 0.038288 -0.012050 -0.011242 0.007504 0.003910 0.008681 -0.013914 -0.006928 0.020842 1.781636 2.044234 -0.434212 -0.004430 1.805795 -0.070265 1.494880 0.000002 29 H 3.861665 5.045403 14.420304 0.108648 1.115783 0.83075855E+01 0.81470645E+02 1.711296 1.637198 -0.813346 2.488165 0.999342 3.354018 9.068352 0.516203 1.209927 -0.726526 0.018760 -0.001796 -0.032146 0.037263 -0.013523 -0.010850 -0.002642 0.003247 0.025325 -0.020853 0.004302 0.016551 1.728142 1.519101 -0.115037 -0.191582 1.514264 -0.121285 2.151060 0.000000 30 H 1.976065 5.450071 2.093722 0.113258 1.067768 0.77534208E+01 0.74512630E+02 1.644914 1.567983 -0.798406 2.499962 0.999606 3.231158 8.564422 0.535980 1.189107 -0.731863 -0.014743 0.008754 0.034263 0.038314 -0.013563 -0.007665 -0.000983 -0.002904 0.021638 -0.018840 0.005106 0.013733 1.662542 1.530520 -0.058609 -0.185918 1.342500 -0.002561 2.114607 -0.000000 31 H 4.454012 3.597047 16.087039 0.115289 0.986997 0.67292370E+01 0.63319081E+02 1.638972 1.515051 -0.938849 2.434697 0.998450 3.405266 9.358479 0.508882 1.279146 -0.708420 0.028337 -0.021433 -0.007239 0.036260 -0.009608 -0.008102 -0.003652 0.005342 0.022919 -0.016415 0.003722 0.012693 1.730653 1.810510 -0.649455 -0.023367 2.026858 0.019816 1.354593 0.000001 32 H 2.057876 9.229696 9.855331 0.122812 1.050521 0.75943726E+01 0.73771550E+02 1.726384 1.627082 -1.024652 2.399947 0.997904 3.444743 9.669432 0.482337 1.307249 -0.703452 -0.037373 0.017241 0.000645 0.041164 -0.009448 0.002610 -0.009283 0.022170 -0.009512 -0.017528 -0.000304 0.017833 1.795036 2.168549 -0.432947 -0.145305 1.667683 -0.001709 1.548876 0.000002 33 H 4.969268 7.187281 11.731438 0.117664 1.089348 0.78212350E+01 0.75407081E+02 1.670609 1.577365 -0.870093 2.466846 0.999153 3.266120 8.700768 0.532536 1.192945 -0.730508 0.013319 -0.017419 0.031032 0.037998 -0.010815 0.000801 -0.009466 0.013679 0.012805 -0.017881 0.003663 0.014218 1.712506 1.539914 -0.113655 0.122225 1.424219 -0.304813 2.173385 0.000001 34 H 3.317303 9.250133 7.919874 0.115873 1.073530 0.78448832E+01 0.75925103E+02 1.677976 1.599031 -0.790715 2.505596 0.999635 3.280401 8.843863 0.517784 1.222245 -0.723863 -0.016339 0.018911 -0.029488 0.038654 -0.010005 -0.001256 -0.008860 0.016531 0.019737 -0.019137 0.007062 0.012076 1.698217 1.502526 -0.202254 0.149601 1.597774 -0.305933 1.994351 -0.000000 35 H 6.257014 7.297645 9.792684 0.115351 1.073554 0.75593427E+01 0.71817287E+02 1.617462 1.521405 -0.787022 2.505721 0.999596 3.158772 8.185551 0.561467 1.148252 -0.742104 0.034711 -0.015398 0.001406 0.037999 -0.012101 -0.002267 -0.007659 0.019887 0.015943 -0.020717 0.007461 0.013256 1.660274 2.169318 -0.310005 -0.126033 1.377640 0.023441 1.433866 0.000001 36 H 11.785590 5.905152 3.595597 0.122620 1.319293 0.10832293E+02 0.11589058E+03 2.038839 1.960381 -1.687462 2.065574 0.990801 4.224393 12.764199 0.430315 1.330429 -0.694949 0.031395 0.004147 0.007971 0.032655 0.004062 0.002194 0.010120 0.031946 0.005132 -0.021505 0.004903 0.016602 2.088592 2.386130 0.076001 -0.004814 1.745456 0.163846 2.134191 -0.000002 37 H 10.472671 4.522197 16.090336 0.115244 1.128278 0.82765692E+01 0.81046668E+02 1.718118 1.627155 -0.979945 2.408045 0.998611 3.362663 9.068942 0.521414 1.199606 -0.728478 -0.036249 -0.009361 -0.008018 0.038288 0.007718 0.012119 0.005983 0.018918 0.008681 -0.013914 -0.006927 0.020842 1.781622 2.241424 0.320349 -0.058634 1.608574 0.038969 1.494868 0.000003 38 H -2.438615 5.867002 2.065696 0.108648 1.115784 0.83075958E+01 0.81470768E+02 1.711297 1.637199 -0.813340 2.488168 0.999342 3.354018 9.068352 0.516203 1.209927 -0.726526 0.010935 0.015349 0.032146 0.037263 0.008168 0.003137 0.010717 0.021799 0.025325 -0.020853 0.004302 0.016551 1.728142 1.615099 0.059613 -0.009246 1.418268 0.226557 2.151061 0.000002 39 H 12.001132 4.436358 14.392278 0.113258 1.067751 0.77532408E+01 0.74510189E+02 1.644869 1.567943 -0.798397 2.499967 0.999606 3.231117 8.564168 0.536000 1.189073 -0.731871 -0.014953 -0.008391 -0.034263 0.038314 0.005524 0.002981 0.007131 0.024943 0.021639 -0.018840 0.005106 0.013733 1.662496 1.440226 0.110715 0.090738 1.432722 0.162283 2.114539 0.000001 40 H -0.888128 5.655811 0.398961 0.115288 0.986999 0.67292624E+01 0.63319376E+02 1.638974 1.515053 -0.938846 2.434697 0.998450 3.405274 9.358503 0.508882 1.279145 -0.708420 0.032730 0.013824 0.007240 0.036260 0.007117 0.000889 0.008843 0.013970 0.022919 -0.016415 0.003722 0.012693 1.730656 2.535220 0.231046 0.028844 1.302154 0.010328 1.354594 0.000001 41 H 8.768788 6.397021 6.630669 0.122812 1.050512 0.75942796E+01 0.73770274E+02 1.726359 1.627060 -1.024661 2.399943 0.997903 3.444720 9.669280 0.482347 1.307230 -0.703456 -0.033618 -0.023746 -0.000644 0.041163 0.014323 -0.009345 0.002381 0.005279 -0.009514 -0.017528 -0.000305 0.017833 1.795009 2.167805 0.433345 0.071172 1.668366 0.126690 1.548856 0.000002 42 H -3.739734 7.897153 4.754562 0.117664 1.089332 0.78210769E+01 0.75404970E+02 1.670573 1.577333 -0.870088 2.466848 0.999153 3.266086 8.700566 0.532551 1.192921 -0.730514 0.021745 0.002825 -0.031032 0.037998 0.011331 -0.008598 0.004039 0.011893 0.012804 -0.017881 0.003663 0.014218 1.712468 1.551540 0.106921 -0.325079 1.412535 0.046554 2.173328 0.000003 43 H 9.380801 7.497935 8.566126 0.115874 1.073528 0.78448644E+01 0.75924889E+02 1.677975 1.599030 -0.790708 2.505600 0.999635 3.280398 8.843858 0.517784 1.222247 -0.723863 -0.024547 -0.004695 0.029488 0.038654 0.012161 -0.007045 0.005517 0.009064 0.019737 -0.019137 0.007062 0.012076 1.698216 1.749118 0.059884 -0.339745 1.351180 0.023408 1.994350 0.000001 44 H -3.191439 9.067556 6.693316 0.115352 1.073531 0.75591202E+01 0.71814391E+02 1.617413 1.521362 -0.787020 2.505723 0.999596 3.158735 8.185316 0.561488 1.148220 -0.742112 0.030690 0.022362 -0.001406 0.037998 0.014662 -0.005499 0.005792 0.011015 0.015944 -0.020717 0.007461 0.013255 1.660222 1.843971 0.497785 0.083312 1.702872 0.097421 1.433823 0.000002 45 H 7.087717 0.465981 3.595597 0.122618 1.319306 0.10832409E+02 0.11589181E+03 2.038828 1.960371 -1.687468 2.065567 0.990801 4.224392 12.764084 0.430324 1.330402 -0.694954 -0.012106 -0.029263 0.007971 0.032656 0.011802 0.007668 -0.006960 -0.023010 0.005131 -0.021506 0.004903 0.016603 2.088580 1.839796 0.239414 0.144302 2.291763 -0.077755 2.134181 -0.000002 46 H 6.546501 2.294480 16.090336 0.115246 1.128264 0.82764469E+01 0.81045203E+02 1.718107 1.627145 -0.979941 2.408050 0.998611 3.362649 9.068901 0.521414 1.199609 -0.728477 0.010018 0.036074 -0.008018 0.038288 0.004333 -0.000878 -0.013487 -0.022827 0.008680 -0.013914 -0.006927 0.020841 1.781610 1.489346 0.113856 0.063065 2.360624 0.031295 1.494859 0.000002 47 H -1.566220 12.803580 2.065696 0.108648 1.115754 0.83072817E+01 0.81466597E+02 1.711237 1.637145 -0.813349 2.488163 0.999342 3.353956 9.068007 0.516225 1.209892 -0.726534 0.007825 -0.017145 0.032146 0.037263 0.005356 0.007712 -0.008076 -0.025047 0.025326 -0.020853 0.004301 0.016552 1.728080 1.415805 0.055420 0.200816 1.617461 -0.105268 2.150976 0.000002 48 H 5.707932 1.013713 14.392278 0.113258 1.067777 0.77535133E+01 0.74513800E+02 1.644929 1.567997 -0.798410 2.499961 0.999606 3.231175 8.564505 0.535975 1.189113 -0.731862 0.000210 0.017145 -0.034263 0.038314 0.008039 0.004684 -0.006147 -0.022040 0.021637 -0.018839 0.005106 0.013733 1.662558 1.338759 -0.052111 0.095178 1.534286 -0.159732 2.114628 0.000000 49 H -2.524360 11.566414 0.398961 0.115289 0.986997 0.67292355E+01 0.63318993E+02 1.638964 1.515045 -0.938844 2.434699 0.998450 3.405259 9.358420 0.508887 1.279135 -0.708422 -0.004393 -0.035257 0.007239 0.036260 0.002491 0.007214 -0.005191 -0.019312 0.022919 -0.016414 0.003722 0.012693 1.730646 1.410320 0.418406 -0.005479 2.427030 -0.030145 1.354587 0.000002 50 H 9.022089 2.832675 6.630669 0.122813 1.050505 0.75942191E+01 0.73769529E+02 1.726352 1.627054 -1.024651 2.399949 0.997904 3.444700 9.669209 0.482348 1.307230 -0.703456 -0.003756 0.040987 -0.000646 0.041164 -0.004876 0.006735 0.006901 -0.027448 -0.009510 -0.017528 -0.000304 0.017832 1.795001 1.417933 -0.000408 0.074129 2.418224 -0.124978 1.548847 0.000003 51 H 0.842502 12.915306 4.754562 0.117665 1.089335 0.78211111E+01 0.75405482E+02 1.670585 1.577344 -0.870092 2.466847 0.999153 3.266096 8.700641 0.532544 1.192932 -0.730511 -0.008426 -0.020244 -0.031032 0.037998 -0.000515 0.007797 0.005426 -0.025573 0.012804 -0.017881 0.003663 0.014218 1.712481 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30.817971 85.124072 0.632215 0.390211 -1.104140 0.026125 0.015771 0.017974 0.035416 -0.000723 -0.038078 -0.071919 0.072373 -0.176212 -0.114855 0.032405 0.082450 15.580573 9.939828 3.931386 7.336599 12.269473 8.897549 24.532420 0.000109 172 N -0.382312 4.817863 13.592707 -0.406815 50.404045 0.64299421E+03 0.16335157E+05 11.198668 8.202440 0.436050 2.105265 0.999375 31.571126 88.288066 0.614440 0.392383 -1.102316 0.011376 0.028318 -0.014446 0.033764 0.018924 0.084571 -0.015653 -0.057412 -0.063274 -0.108256 0.043015 0.065241 14.193154 17.534637 0.968123 -10.041092 7.592451 -1.408021 17.452373 0.000144 173 N 2.454348 12.281735 9.952598 -0.402755 53.459137 0.58717397E+03 0.14578320E+05 11.589556 7.816573 0.512784 2.135600 0.999530 30.817858 85.123465 0.632220 0.390209 -1.104142 0.000596 -0.030511 0.017974 0.035417 0.031700 -0.043245 0.068937 -0.034934 -0.176214 -0.114856 0.032405 0.082451 15.580410 8.282303 -2.974426 4.037158 13.926778 -10.802324 24.532149 0.000098 174 N -3.502952 11.547338 13.592707 -0.406811 50.404426 0.64299923E+03 0.16335328E+05 11.198761 8.202500 0.436044 2.105265 0.999375 31.571123 88.288367 0.614434 0.392386 -1.102314 0.018841 -0.024014 -0.014445 0.033769 -0.034324 -0.055844 -0.065410 -0.004060 -0.063281 -0.108256 0.043021 0.065235 14.193277 9.239642 3.821080 3.801194 15.887675 9.399943 17.452514 0.000133 175 N 1.542621 5.358783 9.952598 -0.402757 53.459488 0.58717811E+03 0.14578454E+05 11.589623 7.816614 0.512778 2.135598 0.999530 30.817923 85.123839 0.632216 0.390210 -1.104141 -0.026721 0.014739 0.017975 0.035417 -0.030977 0.081323 0.002982 -0.037438 -0.176211 -0.114855 0.032404 0.082450 15.580515 15.091673 -0.956922 -11.373754 7.117532 1.904897 24.532338 0.000065 176 N 3.885264 10.885155 13.592707 -0.406813 50.403840 0.64299124E+03 0.16335063E+05 11.198641 8.202423 0.436040 2.105263 0.999375 31.571050 88.287799 0.614440 0.392383 -1.102316 -0.030217 -0.004309 -0.014445 0.033768 0.015401 -0.028728 0.081067 0.061483 -0.063278 -0.108257 0.043018 0.065239 14.193113 10.916384 -4.789143 6.239899 14.210642 -7.991799 17.452312 0.000088 177 O -0.800810 7.630100 12.311910 -0.500994 42.160340 0.64951443E+03 0.16449268E+05 9.891117 8.080872 -0.279394 1.964116 0.993502 28.271058 77.492396 0.641489 0.377015 -1.119690 -0.065464 0.001012 0.004553 0.065630 0.014828 0.012096 -0.052679 0.045878 -0.121326 -0.080290 0.032445 0.047845 11.882034 17.806562 3.079354 2.172039 9.245255 2.158601 8.594285 0.000144 178 O -1.623646 8.736464 14.782996 -0.463531 36.695606 0.53192430E+03 0.12808682E+05 9.007677 7.273647 -0.032738 2.062206 0.994602 26.859128 71.671084 0.681971 0.372980 -1.123271 -0.048245 -0.030136 -0.030847 0.064709 0.014778 0.023889 -0.015815 0.000127 -0.190155 -0.072475 0.025608 0.046867 11.076879 17.641523 3.651990 -2.265831 7.804200 -0.099246 7.784913 0.000191 179 O -0.858235 10.503650 12.311910 -0.501026 42.160236 0.64951921E+03 0.16449301E+05 9.890787 8.080666 -0.278733 1.964300 0.993524 28.271347 77.491160 0.641530 0.376993 -1.119715 0.033599 0.056191 0.004537 0.065627 0.012474 -0.051698 0.015902 -0.048587 -0.121374 -0.080332 0.032483 0.047849 11.881560 8.718565 2.167482 0.783299 18.332301 -2.959920 8.593815 0.000138 180 O 0.511323 10.663064 14.782996 -0.463592 36.700435 0.53200980E+03 0.12811308E+05 9.008612 7.274351 -0.033192 2.062041 0.994597 26.860862 71.678240 0.681918 0.372993 -1.123257 -0.001967 0.056881 -0.030806 0.064717 -0.007360 -0.025660 -0.012815 -0.025626 -0.190174 -0.072499 0.025630 0.046869 11.078108 7.101449 2.433840 1.047011 18.347168 2.012120 7.785707 0.000184 181 O 1.659045 9.116607 12.311910 -0.500999 42.160129 0.64951837E+03 0.16449347E+05 9.890968 8.080811 -0.278958 1.964236 0.993513 28.271185 77.491987 0.641504 0.377007 -1.119700 0.031860 -0.057192 0.004555 0.065626 -0.027281 0.039594 0.036816 0.002722 -0.121322 -0.080304 0.032458 0.047846 11.881800 14.052081 -5.246492 -2.955232 12.999247 0.801550 8.594072 0.000096 182 O 1.112323 7.850828 14.782996 -0.463511 36.695100 0.53191345E+03 0.12808370E+05 9.007643 7.273611 -0.032938 2.062157 0.994597 26.858780 71.670258 0.681966 0.372984 -1.123267 0.050209 -0.026703 -0.030856 0.064700 -0.007461 0.001774 0.028590 0.025574 -0.190195 -0.072486 0.025589 0.046897 11.076849 13.426432 -6.085693 1.219004 12.019191 -1.912598 7.784924 0.000129 183 O 8.667310 5.995078 4.174090 -0.500995 42.160342 0.64951447E+03 0.16449269E+05 9.891117 8.080872 -0.279394 1.964116 0.993502 28.271059 77.492400 0.641489 0.377015 -1.119690 0.065463 -0.001012 -0.004553 0.065629 0.014828 0.012096 -0.052679 0.045878 -0.121326 -0.080290 0.032445 0.047845 11.882035 17.806561 3.079355 2.172039 9.245257 2.158602 8.594286 0.000158 184 O 9.490146 4.888714 1.703004 -0.463531 36.695614 0.53192442E+03 0.12808686E+05 9.007678 7.273648 -0.032738 2.062206 0.994602 26.859131 71.671095 0.681970 0.372980 -1.123271 0.048245 0.030136 0.030847 0.064709 0.014778 0.023889 -0.015815 0.000127 -0.190155 -0.072475 0.025608 0.046867 11.076881 17.641525 3.651992 -2.265832 7.804202 -0.099247 7.784915 0.000208 185 O 8.724735 3.121528 4.174090 -0.501026 42.160275 0.64951984E+03 0.16449321E+05 9.890794 8.080670 -0.278736 1.964299 0.993524 28.271363 77.491219 0.641530 0.376993 -1.119715 -0.033600 -0.056192 -0.004537 0.065628 0.012475 -0.051696 0.015902 -0.048588 -0.121373 -0.080331 0.032482 0.047849 11.881569 8.718570 2.167484 0.783300 18.332315 -2.959923 8.593821 0.000142 186 O 7.355177 2.962114 1.703004 -0.463591 36.700473 0.53201038E+03 0.12811326E+05 9.008618 7.274355 -0.033194 2.062040 0.994597 26.860879 71.678300 0.681918 0.372993 -1.123257 0.001967 -0.056882 0.030806 0.064718 -0.007360 -0.025659 -0.012815 -0.025628 -0.190171 -0.072498 0.025629 0.046869 11.078117 7.101455 2.433843 1.047013 18.347182 2.012123 7.785713 0.000189 187 O 6.207455 4.508571 4.174090 -0.500999 42.160093 0.64951777E+03 0.16449327E+05 9.890962 8.080806 -0.278956 1.964237 0.993513 28.271170 77.491929 0.641504 0.377007 -1.119700 -0.031859 0.057192 -0.004555 0.065625 -0.027281 0.039594 0.036817 0.002723 -0.121323 -0.080305 0.032459 0.047846 11.881791 14.052071 -5.246488 -2.955230 12.999237 0.801552 8.594066 0.000095 188 O 6.754177 5.774350 1.703004 -0.463511 36.695061 0.53191283E+03 0.12808350E+05 9.007636 7.273606 -0.032935 2.062158 0.994597 26.858763 71.670194 0.681966 0.372984 -1.123267 -0.050208 0.026702 0.030856 0.064699 -0.007460 0.001774 0.028590 0.025574 -0.190198 -0.072487 0.025591 0.046897 11.076839 13.426420 -6.085687 1.219002 12.019180 -1.912594 7.784917 0.000127 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.011416 The total net atomic charge of the unit cell is -0.000001 Accuracy of reproducing the electrostatic potential in the unit cell: The inner radius (bohr) = 5.0000 The outer radius (bohr) = 12.0000 Valid grid points have density less than (e/(bohr^3)) = 0.0001 The number of valid grid points were= 256804 The rms potential error without charges in kcal/mol is= 7.14158 The rms potential error with partial charges in kcal/mol is= 2.27927 The RRMSE value at monopole order= 0.31916 The rms potential error with partial charges and cloud penetration in kcal/mol is= 2.28271 The RRMSE value at monopole order with cloud penetration is= 0.31964 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.62159 The RRMSE value at dipole order= 0.08704 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.62341 The RRMSE value at dipole order with cloud penetration= 0.08729 ****************************************************** 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.