600 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 18.121000 0.000000 0.000000 }, { 0.000000 26.884000 0.000000 }, { 0.000000 -13.442000 23.282227 }] Zn 7.539242 19.453397 7.721551 0.634898 Zn 7.539242 10.402361 2.574316 0.634898 Zn 7.539242 10.470243 12.986361 0.634899 Zn 16.599742 -6.011397 15.560676 0.634898 Zn 16.599742 3.039639 20.707911 0.634898 Zn 16.599742 2.971757 10.295866 0.634899 Zn 10.581758 6.011397 15.560676 0.634899 Zn 10.581758 -3.039639 20.707911 0.634898 Zn 10.581758 -2.971757 10.295866 0.634898 Zn 1.521258 7.430603 7.721551 0.634899 Zn 1.521258 16.481639 2.574316 0.634898 Zn 1.521258 16.413757 12.986361 0.634898 Zn 10.581758 -6.011397 15.560676 0.634898 Zn 10.581758 3.039639 20.707911 0.634898 Zn 10.581758 2.971757 10.295866 0.634899 Zn 1.521258 19.453397 7.721551 0.634898 Zn 1.521258 10.402361 2.574316 0.634898 Zn 1.521258 10.470243 12.986361 0.634899 Zn 7.539242 7.430603 7.721551 0.634899 Zn 7.539242 16.481639 2.574316 0.634898 Zn 7.539242 16.413757 12.986361 0.634898 Zn 16.599742 6.011397 15.560676 0.634899 Zn 16.599742 -3.039639 20.707911 0.634898 Zn 16.599742 -2.971757 10.295866 0.634898 H 10.769310 19.359168 7.021920 0.114198 H 12.684700 18.692445 6.044066 0.093261 H 8.083778 21.480316 5.177967 0.115223 H 8.368278 23.515435 4.102328 0.095778 H 5.757042 22.082518 7.184895 0.112717 H 9.480907 17.061931 8.407212 0.112406 H 10.769310 9.843577 3.005736 0.114198 H 12.684700 9.330092 4.072062 0.093261 H 8.083778 7.186093 2.090744 0.115222 H 8.368278 5.237003 0.866099 0.095778 H 5.757042 8.623043 0.565758 0.112717 H 9.480907 12.191894 4.302556 0.112406 H 10.769310 11.123255 13.254572 0.114198 H 12.684700 12.303463 13.166099 0.093261 H 8.083778 11.659591 16.013516 0.115222 H 8.368278 11.573562 18.313800 0.095778 H 5.757042 9.620439 15.531574 0.112718 H 9.480907 11.072175 10.572459 0.112406 H 1.708810 -5.917168 16.260307 0.114198 H 3.624200 -5.250445 17.238161 0.093261 H 17.144278 -8.038316 18.104260 0.115223 H 17.428778 -10.073435 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16.013516 0.115222 H 8.368278 15.310438 18.313800 0.095773 H 5.757042 17.263561 15.531574 0.112714 H 9.480907 15.811825 10.572459 0.112406 H 1.708810 5.917168 16.260307 0.114198 H 3.624200 5.250445 17.238161 0.093259 H 17.144278 8.038316 18.104260 0.115222 H 17.428778 10.073435 19.179899 0.095774 H 14.817542 8.640518 16.097332 0.112714 H 0.420407 3.619931 14.875015 0.112406 H 1.708810 -3.598423 20.276491 0.114199 H 3.624200 -4.111908 19.210165 0.093259 H 17.144278 -6.255907 21.191483 0.115223 H 17.428778 -8.204997 22.416128 0.095773 H 14.817542 -4.818957 22.716469 0.112714 H 0.420407 -1.250106 18.979671 0.112406 H 1.708810 -2.318745 10.027655 0.114198 H 3.624200 -1.138537 10.116128 0.093259 H 17.144278 -1.782409 7.268711 0.115222 H 17.428778 -1.868438 4.968427 0.095773 H 14.817542 -3.821561 7.750653 0.112714 H 0.420407 -2.369825 12.709768 0.112406 H 6.641346 17.814683 5.236173 0.073450 H 6.641346 9.069317 5.236173 0.073450 H 6.641346 13.442000 12.809881 0.073450 H 15.701846 -4.372683 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8.683583 18.537862 0.589040 0.157645 C 8.437138 19.680432 1.208348 -0.192371 C 8.708953 20.821658 0.535491 -0.094423 C 5.207975 17.809306 1.194378 0.000725 C 8.944526 14.136951 3.746110 0.005410 C 9.564264 14.157114 13.140489 0.150839 C 10.743941 14.813084 13.201023 -0.191022 C 11.854758 14.116788 13.182397 -0.099855 C 8.683583 17.104945 15.759739 0.157645 C 8.437138 15.997324 16.439580 -0.192372 C 8.708953 16.009422 17.764339 -0.094423 C 5.207975 16.944985 14.826122 0.000724 C 8.944526 16.571298 10.369904 0.005409 C 0.503764 5.016554 17.592051 0.150839 C 1.683441 5.396963 17.054231 -0.191021 C 2.794258 5.032685 17.647928 -0.099855 C 17.744083 8.758807 16.348780 0.157645 C 17.497638 8.793756 17.647928 -0.192372 C 17.769453 9.947080 18.299830 -0.094424 C 14.268475 7.870291 16.020500 0.000725 C 18.005026 3.824249 14.116014 0.005406 C 0.503764 -4.301440 18.830665 0.150839 C 1.683441 -4.025879 19.429018 -0.191022 C 2.794258 -4.357896 18.816696 -0.099855 C 17.744083 -5.095862 22.693187 0.157645 C 17.497638 -6.238432 22.073879 -0.192371 C 17.769453 -7.379658 22.746736 -0.094423 C 14.268475 -4.367306 22.087849 0.000725 C 18.005026 -0.694951 19.536117 0.005410 C 0.503764 -0.715114 10.141738 0.150839 C 1.683441 -1.371084 10.081204 -0.191022 C 2.794258 -0.674788 10.099830 -0.099855 C 17.744083 -3.662945 7.522488 0.157645 C 17.497638 -2.555324 6.842647 -0.192372 C 17.769453 -2.567422 5.517888 -0.094423 C 14.268475 -3.502985 8.456105 0.000724 C 18.005026 -3.129298 12.912323 0.005409 C 7.585451 17.913481 5.179131 0.158155 C 7.585451 8.970519 5.179131 0.158158 C 7.585451 13.442000 12.923964 0.158158 C 16.645951 -4.471481 18.103096 0.158155 C 16.645951 4.471481 18.103096 0.158158 C 16.645951 0.000000 10.358263 0.158158 C 10.535549 4.471481 18.103096 0.158158 C 10.535549 -4.471481 18.103096 0.158155 C 10.535549 0.000000 10.358263 0.158158 C 1.475049 8.970519 5.179131 0.158158 C 1.475049 17.913481 5.179131 0.158155 C 1.475049 13.442000 12.923964 0.158158 C 9.060500 -5.207431 9.019535 0.163891 C 9.060500 10.414862 0.000000 0.163891 C 9.060500 8.234569 14.262692 0.163892 C 0.000000 -8.234569 14.262692 0.163891 C 0.000000 16.469138 0.000000 0.163891 C 0.000000 5.207431 9.019535 0.163892 C 9.060500 -8.234569 14.262692 0.163891 C 9.060500 16.469138 0.000000 0.163891 C 9.060500 5.207431 9.019535 0.163893 C 0.000000 -5.207431 9.019535 0.163891 C 0.000000 10.414862 0.000000 0.163891 C 0.000000 8.234569 14.262692 0.163893 C 4.530250 19.341694 7.434015 0.227560 C 4.530250 10.209199 2.814821 0.227559 C 4.530250 10.775107 13.033391 0.227560 C 13.590750 -5.899694 15.848212 0.227560 C 13.590750 3.232801 20.467406 0.227559 C 13.590750 2.666893 10.248836 0.227560 C 13.590750 5.899694 15.848212 0.227560 C 13.590750 -3.232801 20.467406 0.227560 C 13.590750 -2.666893 10.248836 0.227559 C 4.530250 7.542306 7.434015 0.227560 C 4.530250 16.674801 2.814821 0.227560 C 4.530250 16.108893 13.033391 0.227559 C 7.590887 18.162830 10.486315 0.243511 C 7.590887 13.442000 2.309597 0.243511 C 7.590887 8.721170 10.486315 0.243513 C 16.651387 -4.720830 12.795912 0.243511 C 16.651387 0.000000 20.972630 0.243511 C 16.651387 4.720830 12.795912 0.243513 C 10.530113 4.720830 12.795912 0.243513 C 10.530113 0.000000 20.972630 0.243511 C 10.530113 -4.720830 12.795912 0.243511 C 1.469613 8.721170 10.486315 0.243513 C 1.469613 13.442000 2.309597 0.243511 C 1.469613 18.162830 10.486315 0.243511 N 8.304854 18.545927 6.106928 -0.344393 N 8.540427 21.232983 7.869393 -0.363284 N 5.644691 20.078315 7.387451 -0.294308 N 8.080154 18.250203 9.250029 -0.292383 N 8.304854 9.457791 4.167519 -0.344393 N 8.540427 9.640602 0.959228 -0.363284 N 5.644691 9.800562 2.200170 -0.294308 N 8.080154 12.327658 2.852073 -0.292384 N 8.304854 12.322281 13.007780 -0.344393 N 8.540427 9.452414 14.453607 -0.363284 N 5.644691 10.447122 13.694606 -0.294308 N 8.080154 9.748138 11.180125 -0.292383 N 17.365354 -5.103927 17.175299 -0.344393 N 17.600927 -7.790983 15.412834 -0.363284 N 14.705191 -6.636315 15.894776 -0.294308 N 17.140654 -4.808203 14.032198 -0.292383 N 17.365354 3.984209 19.114708 -0.344393 N 17.600927 3.801398 22.322999 -0.363284 N 14.705191 3.641438 21.082057 -0.294308 N 17.140654 1.114342 20.430154 -0.292384 N 17.365354 1.119719 10.274447 -0.344393 N 17.600927 3.989586 8.828620 -0.363284 N 14.705191 2.994878 9.587621 -0.294308 N 17.140654 3.693862 12.102102 -0.292383 N 9.816146 5.103927 17.175299 -0.344393 N 9.580573 7.790983 15.412834 -0.363284 N 12.476309 6.636315 15.894776 -0.294308 N 10.040846 4.808203 14.032198 -0.292383 N 9.816146 -3.984209 19.114708 -0.344393 N 9.580573 -3.801398 22.322999 -0.363284 N 12.476309 -3.641438 21.082057 -0.294308 N 10.040846 -1.114342 20.430154 -0.292383 N 9.816146 -1.119719 10.274447 -0.344393 N 9.580573 -3.989586 8.828620 -0.363284 N 12.476309 -2.994878 9.587621 -0.294308 N 10.040846 -3.693862 12.102102 -0.292384 N 0.755646 8.338073 6.106928 -0.344393 N 0.520073 5.651017 7.869393 -0.363284 N 3.415808 6.805685 7.387451 -0.294308 N 0.980346 8.633797 9.250029 -0.292383 N 0.755646 17.426209 4.167519 -0.344393 N 0.520073 17.243398 0.959228 -0.363284 N 3.415808 17.083438 2.200170 -0.294308 N 0.980346 14.556342 2.852073 -0.292383 N 0.755646 14.561719 13.007780 -0.344393 N 0.520073 17.431586 14.453607 -0.363284 N 3.415808 16.436878 13.694606 -0.294308 N 0.980346 17.135862 11.180125 -0.292384 N 9.816146 -5.103927 17.175299 -0.344393 N 9.580573 -7.790983 15.412834 -0.363284 N 12.476309 -6.636315 15.894776 -0.294314 N 10.040846 -4.808203 14.032198 -0.292383 N 9.816146 3.984209 19.114708 -0.344393 N 9.580573 3.801398 22.322999 -0.363284 N 12.476309 3.641438 21.082057 -0.294314 N 10.040846 1.114342 20.430154 -0.292384 N 9.816146 1.119719 10.274447 -0.344393 N 9.580573 3.989586 8.828620 -0.363284 N 12.476309 2.994878 9.587621 -0.294314 N 10.040846 3.693862 12.102102 -0.292383 N 0.755646 18.545927 6.106928 -0.344393 N 0.520073 21.232983 7.869393 -0.363284 N 3.415808 20.078315 7.387451 -0.294314 N 0.980346 18.250203 9.250029 -0.292383 N 0.755646 9.457791 4.167519 -0.344393 N 0.520073 9.640602 0.959228 -0.363284 N 3.415808 9.800562 2.200170 -0.294314 N 0.980346 12.327658 2.852073 -0.292384 N 0.755646 12.322281 13.007780 -0.344393 N 0.520073 9.452414 14.453607 -0.363284 N 3.415808 10.447122 13.694606 -0.294314 N 0.980346 9.748138 11.180125 -0.292383 N 8.304854 8.338073 6.106928 -0.344393 N 8.540427 5.651017 7.869393 -0.363284 N 5.644691 6.805685 7.387451 -0.294313 N 8.080154 8.633797 9.250029 -0.292383 N 8.304854 17.426209 4.167519 -0.344393 N 8.540427 17.243398 0.959228 -0.363284 N 5.644691 17.083438 2.200170 -0.294314 N 8.080154 14.556342 2.852073 -0.292383 N 8.304854 14.561719 13.007780 -0.344393 N 8.540427 17.431586 14.453607 -0.363284 N 5.644691 16.436878 13.694606 -0.294313 N 8.080154 17.135862 11.180125 -0.292384 N 17.365354 5.103927 17.175299 -0.344393 N 17.600927 7.790983 15.412834 -0.363284 N 14.705191 6.636315 15.894776 -0.294313 N 17.140654 4.808203 14.032198 -0.292383 N 17.365354 -3.984209 19.114708 -0.344393 N 17.600927 -3.801398 22.322999 -0.363284 N 14.705191 -3.641438 21.082057 -0.294314 N 17.140654 -1.114342 20.430154 -0.292383 N 17.365354 -1.119719 10.274447 -0.344393 N 17.600927 -3.989586 8.828620 -0.363284 N 14.705191 -2.994878 9.587621 -0.294313 N 17.140654 -3.693862 12.102102 -0.292384 N 4.530250 17.919530 7.583021 0.486086 N 4.530250 11.049324 3.971948 0.486085 N 4.530250 11.357146 11.727258 0.486086 N 13.590750 -4.477530 15.699206 0.486086 N 13.590750 2.392676 19.310279 0.486085 N 13.590750 2.084854 11.554969 0.486086 N 13.590750 4.477530 15.699206 0.486086 N 13.590750 -2.392676 19.310279 0.486086 N 13.590750 -2.084854 11.554969 0.486085 N 4.530250 8.964470 7.583021 0.486086 N 4.530250 15.834676 3.971948 0.486086 N 4.530250 15.526854 11.727258 0.486085 N 6.614165 19.068149 11.009001 0.454050 N 6.614165 13.442000 1.264225 0.454050 N 6.614165 7.815851 11.009001 0.454048 N 15.674665 -5.626149 12.273226 0.454050 N 15.674665 0.000000 22.018002 0.454050 N 15.674665 5.626149 12.273226 0.454048 N 11.506835 5.626149 12.273226 0.454048 N 11.506835 0.000000 22.018002 0.454050 N 11.506835 -5.626149 12.273226 0.454050 N 2.446335 7.815851 11.009001 0.454048 N 2.446335 13.442000 1.264225 0.454050 N 2.446335 19.068149 11.009001 0.454050 O 5.622946 17.381850 7.666837 -0.332672 O 6.275302 19.954649 10.199944 -0.337831 O 5.622946 11.390751 4.395684 -0.332672 O 6.275302 12.298086 0.901022 -0.337833 O 5.622946 11.553399 11.219705 -0.332672 O 6.275302 8.073265 12.181261 -0.337834 O 14.683446 -3.939850 15.615390 -0.332672 O 15.335802 -6.512649 13.082283 -0.337831 O 14.683446 2.051249 18.886543 -0.332672 O 15.335802 1.143914 22.381205 -0.337833 O 14.683446 1.888601 12.062522 -0.332672 O 15.335802 5.368735 11.100966 -0.337834 O 12.498054 3.939850 15.615390 -0.332672 O 11.845698 6.512649 13.082283 -0.337834 O 12.498054 -2.051249 18.886543 -0.332672 O 11.845698 -1.143914 22.381205 -0.337831 O 12.498054 -1.888601 12.062522 -0.332672 O 11.845698 -5.368735 11.100966 -0.337833 O 3.437554 9.502150 7.666837 -0.332672 O 2.785198 6.929351 10.199944 -0.337834 O 3.437554 15.493249 4.395684 -0.332672 O 2.785198 14.585914 0.901022 -0.337831 O 3.437554 15.330601 11.219705 -0.332672 O 2.785198 18.810735 12.181261 -0.337833 O 12.498054 -3.939850 15.615390 -0.332671 O 11.845698 -6.512649 13.082283 -0.337832 O 12.498054 2.051249 18.886543 -0.332671 O 11.845698 1.143914 22.381205 -0.337833 O 12.498054 1.888601 12.062522 -0.332672 O 11.845698 5.368735 11.100966 -0.337834 O 3.437554 17.381850 7.666837 -0.332671 O 2.785198 19.954649 10.199944 -0.337832 O 3.437554 11.390751 4.395684 -0.332671 O 2.785198 12.298086 0.901022 -0.337833 O 3.437554 11.553399 11.219705 -0.332672 O 2.785198 8.073265 12.181261 -0.337834 O 5.622946 9.502150 7.666837 -0.332672 O 6.275302 6.929351 10.199944 -0.337834 O 5.622946 15.493249 4.395684 -0.332671 O 6.275302 14.585914 0.901022 -0.337832 O 5.622946 15.330601 11.219705 -0.332671 O 6.275302 18.810735 12.181261 -0.337833 O 14.683446 3.939850 15.615390 -0.332672 O 15.335802 6.512649 13.082283 -0.337834 O 14.683446 -2.051249 18.886543 -0.332671 O 15.335802 -1.143914 22.381205 -0.337832 O 14.683446 -1.888601 12.062522 -0.332671 O 15.335802 -5.368735 11.100966 -0.337833 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 7.539242 19.453397 7.721551 0.634898 118.721592 0.23670871E+04 0.79684459E+05 19.354105 15.720254 0.587913 1.999152 0.996404 51.348997 143.007098 0.464741 0.391504 -1.152945 -0.020570 -0.016360 0.018178 0.031956 0.003820 -0.018955 0.004582 0.003960 -0.017933 -0.021791 0.002560 0.019231 23.426364 24.430797 0.877007 -2.435550 22.319874 1.213248 23.528422 0.000000 2 Zn 7.539242 10.402361 2.574316 0.634898 118.721646 0.23670885E+04 0.79684513E+05 19.354108 15.720256 0.587912 1.999152 0.996404 51.349015 143.007144 0.464741 0.391504 -1.152945 -0.020569 0.023923 0.005074 0.031956 -0.018326 0.006169 0.000731 0.013170 0.009689 -0.021790 0.002558 0.019232 23.426371 24.430813 -2.547757 0.458288 22.175587 -1.129971 23.672714 0.000000 3 Zn 7.539242 10.470243 12.986361 0.634899 118.721421 0.23670823E+04 0.79684259E+05 19.354088 15.720237 0.587915 1.999153 0.996404 51.348965 143.006999 0.464741 0.391504 -1.152944 -0.020570 -0.007567 -0.023261 0.031960 0.014505 0.012785 -0.005317 0.005230 -0.014123 -0.021791 0.002561 0.019229 23.426349 24.430786 1.670797 1.977306 24.276964 -0.083185 21.571297 0.000000 4 Zn 16.599742 -6.011397 15.560676 0.634898 118.721592 0.23670871E+04 0.79684459E+05 19.354105 15.720254 0.587913 1.999152 0.996404 51.348997 143.007098 0.464741 0.391504 -1.152945 -0.020570 0.016360 -0.018178 0.031956 -0.003820 0.018955 0.004582 0.003960 -0.017933 -0.021791 0.002560 0.019231 23.426364 24.430797 -0.877007 2.435550 22.319874 1.213248 23.528422 0.000000 5 Zn 16.599742 3.039639 20.707911 0.634898 118.721647 0.23670884E+04 0.79684513E+05 19.354109 15.720256 0.587912 1.999152 0.996404 51.349015 143.007145 0.464741 0.391504 -1.152945 -0.020569 -0.023923 -0.005074 0.031956 0.018326 -0.006169 0.000731 0.013170 0.009689 -0.021790 0.002558 0.019232 23.426371 24.430812 2.547757 -0.458289 22.175587 -1.129971 23.672714 0.000000 6 Zn 16.599742 2.971757 10.295866 0.634899 118.721421 0.23670823E+04 0.79684259E+05 19.354087 15.720237 0.587915 1.999153 0.996404 51.348965 143.006998 0.464741 0.391504 -1.152945 -0.020570 0.007567 0.023261 0.031960 -0.014505 -0.012785 -0.005317 0.005230 -0.014123 -0.021791 0.002561 0.019229 23.426348 24.430785 -1.670797 -1.977305 24.276963 -0.083185 21.571297 0.000000 7 Zn 10.581758 6.011397 15.560676 0.634899 118.721385 0.23670818E+04 0.79684238E+05 19.354083 15.720235 0.587915 1.999154 0.996404 51.348960 143.006975 0.464741 0.391504 -1.152945 0.020570 -0.016361 -0.018183 0.031960 -0.003820 -0.018954 -0.004584 0.003960 -0.017932 -0.021791 0.002561 0.019229 23.426339 24.430778 -0.877008 -2.435591 22.319752 -1.213160 23.528487 0.000000 8 Zn 10.581758 -3.039639 20.707911 0.634898 118.721561 0.23670867E+04 0.79684442E+05 19.354101 15.720252 0.587913 1.999153 0.996404 51.348992 143.007077 0.464741 0.391504 -1.152945 0.020570 0.023923 -0.005079 0.031956 0.018326 0.006170 -0.000734 0.013168 0.009689 -0.021791 0.002560 0.019231 23.426357 24.430777 2.547749 0.458277 22.175594 1.129944 23.672700 0.000000 9 Zn 10.581758 -2.971757 10.295866 0.634898 118.721636 0.23670882E+04 0.79684501E+05 19.354107 15.720255 0.587912 1.999152 0.996404 51.349010 143.007123 0.464741 0.391504 -1.152945 0.020569 -0.007567 0.023255 0.031956 -0.014505 0.012786 0.005314 0.005230 -0.014128 -0.021790 0.002558 0.019232 23.426371 24.430823 -1.670780 1.977279 24.277030 0.083300 21.571261 0.000000 10 Zn 1.521258 7.430603 7.721551 0.634899 118.721387 0.23670814E+04 0.79684220E+05 19.354082 15.720233 0.587915 1.999154 0.996404 51.348960 143.006975 0.464741 0.391504 -1.152945 0.020570 0.016361 0.018183 0.031960 0.003820 0.018954 -0.004584 0.003960 -0.017932 -0.021791 0.002561 0.019229 23.426340 24.430783 0.877004 2.435589 22.319752 -1.213160 23.528484 0.000000 11 Zn 1.521258 16.481639 2.574316 0.634898 118.721566 0.23670864E+04 0.79684427E+05 19.354101 15.720250 0.587913 1.999153 0.996404 51.348993 143.007077 0.464741 0.391504 -1.152945 0.020570 -0.023923 0.005079 0.031956 -0.018326 -0.006170 -0.000734 0.013168 0.009689 -0.021791 0.002560 0.019231 23.426357 24.430781 -2.547746 -0.458279 22.175592 1.129943 23.672698 0.000000 12 Zn 1.521258 16.413757 12.986361 0.634898 118.721641 0.23670878E+04 0.79684487E+05 19.354107 15.720253 0.587913 1.999152 0.996404 51.349011 143.007125 0.464741 0.391504 -1.152945 0.020569 0.007567 -0.023255 0.031956 0.014505 -0.012786 0.005314 0.005230 -0.014128 -0.021790 0.002558 0.019232 23.426372 24.430828 1.670781 -1.977275 24.277027 0.083300 21.571261 0.000000 13 Zn 10.581758 -6.011397 15.560676 0.634898 118.721647 0.23670881E+04 0.79684508E+05 19.354117 15.720262 0.587910 1.999151 0.996404 51.349017 143.007206 0.464740 0.391504 -1.152944 0.020570 0.016360 -0.018178 0.031957 0.003820 -0.018955 0.004582 0.003962 -0.017933 -0.021791 0.002560 0.019231 23.426381 24.430825 0.877025 -2.435552 22.319886 1.213247 23.528433 0.000000 14 Zn 10.581758 3.039639 20.707911 0.634898 118.721702 0.23670895E+04 0.79684562E+05 19.354121 15.720264 0.587909 1.999151 0.996404 51.349035 143.007254 0.464740 0.391504 -1.152944 0.020569 -0.023923 -0.005075 0.031956 -0.018326 0.006168 0.000730 0.013170 0.009687 -0.021790 0.002558 0.019232 23.426388 24.430841 -2.547768 0.458274 22.175599 -1.129970 23.672726 0.000000 15 Zn 10.581758 2.971757 10.295866 0.634899 118.721476 0.23670833E+04 0.79684308E+05 19.354100 15.720245 0.587912 1.999152 0.996404 51.348985 143.007106 0.464740 0.391504 -1.152944 0.020570 0.007567 0.023261 0.031960 0.014505 0.012786 -0.005317 0.005231 -0.014124 -0.021791 0.002561 0.019230 23.426365 24.430813 1.670790 1.977322 24.276974 -0.083185 21.571309 0.000000 16 Zn 1.521258 19.453397 7.721551 0.634898 118.721649 0.23670877E+04 0.79684490E+05 19.354117 15.720260 0.587910 1.999151 0.996404 51.349017 143.007207 0.464740 0.391504 -1.152944 0.020570 -0.016360 0.018178 0.031957 -0.003820 0.018955 0.004582 0.003962 -0.017933 -0.021791 0.002560 0.019231 23.426382 24.430831 -0.877021 2.435550 22.319885 1.213247 23.528431 0.000000 17 Zn 1.521258 10.402361 2.574316 0.634898 118.721703 0.23670890E+04 0.79684545E+05 19.354121 15.720263 0.587909 1.999151 0.996404 51.349035 143.007254 0.464740 0.391504 -1.152944 0.020569 0.023923 0.005075 0.031956 0.018326 -0.006168 0.000730 0.013170 0.009687 -0.021790 0.002558 0.019232 23.426389 24.430846 2.547764 -0.458276 22.175597 -1.129969 23.672724 0.000000 18 Zn 1.521258 10.470243 12.986361 0.634899 118.721477 0.23670828E+04 0.79684290E+05 19.354099 15.720244 0.587912 1.999152 0.996404 51.348985 143.007106 0.464740 0.391504 -1.152944 0.020570 -0.007567 -0.023261 0.031960 -0.014505 -0.012786 -0.005317 0.005231 -0.014124 -0.021791 0.002561 0.019230 23.426366 24.430818 -1.670790 -1.977318 24.276972 -0.083186 21.571308 0.000000 19 Zn 7.539242 7.430603 7.721551 0.634899 118.721441 0.23670828E+04 0.79684287E+05 19.354095 15.720243 0.587913 1.999153 0.996404 51.348980 143.007084 0.464740 0.391504 -1.152944 -0.020570 0.016361 0.018183 0.031960 -0.003820 -0.018954 -0.004584 0.003962 -0.017932 -0.021790 0.002561 0.019230 23.426357 24.430805 -0.877027 -2.435593 22.319765 -1.213160 23.528499 0.000000 20 Zn 7.539242 16.481639 2.574316 0.634898 118.721617 0.23670877E+04 0.79684491E+05 19.354113 15.720260 0.587910 1.999152 0.996404 51.349012 143.007185 0.464740 0.391504 -1.152944 -0.020570 -0.023923 0.005080 0.031956 0.018326 0.006169 -0.000734 0.013168 0.009687 -0.021791 0.002560 0.019231 23.426374 24.430804 2.547760 0.458261 22.175605 1.129944 23.672713 0.000000 21 Zn 7.539242 16.413757 12.986361 0.634898 118.721693 0.23670892E+04 0.79684550E+05 19.354119 15.720263 0.587910 1.999151 0.996404 51.349030 143.007232 0.464740 0.391504 -1.152944 -0.020569 0.007567 -0.023256 0.031956 -0.014505 0.012787 0.005314 0.005231 -0.014130 -0.021790 0.002558 0.019232 23.426389 24.430851 -1.670772 1.977297 24.277043 0.083300 21.571274 0.000000 22 Zn 16.599742 6.011397 15.560676 0.634899 118.721441 0.23670828E+04 0.79684287E+05 19.354095 15.720243 0.587913 1.999153 0.996404 51.348980 143.007084 0.464740 0.391504 -1.152944 -0.020570 -0.016361 -0.018183 0.031960 0.003820 0.018954 -0.004584 0.003962 -0.017932 -0.021790 0.002561 0.019230 23.426357 24.430805 0.877026 2.435593 22.319765 -1.213160 23.528499 0.000000 23 Zn 16.599742 -3.039639 20.707911 0.634898 118.721621 0.23670878E+04 0.79684494E+05 19.354114 15.720260 0.587910 1.999152 0.996404 51.349013 143.007187 0.464740 0.391504 -1.152944 -0.020570 0.023923 -0.005080 0.031956 -0.018326 -0.006169 -0.000734 0.013168 0.009687 -0.021791 0.002560 0.019231 23.426374 24.430804 -2.547760 -0.458262 22.175606 1.129944 23.672713 0.000000 24 Zn 16.599742 -2.971757 10.295866 0.634898 118.721696 0.23670893E+04 0.79684553E+05 19.354119 15.720263 0.587910 1.999151 0.996404 51.349031 143.007232 0.464740 0.391504 -1.152944 -0.020569 -0.007567 0.023256 0.031956 0.014505 -0.012787 0.005314 0.005231 -0.014130 -0.021790 0.002558 0.019232 23.426389 24.430850 1.670772 -1.977296 24.277043 0.083300 21.571273 0.000000 25 H 10.769310 19.359168 7.021920 0.114198 1.224673 0.88318012E+01 0.88544216E+02 1.872264 1.723034 -0.948067 2.421663 0.998295 3.511456 9.814068 0.484647 1.260578 -0.714261 0.005567 0.021975 0.025022 0.033764 0.005614 0.005326 0.014532 0.016709 0.000321 -0.019359 0.001948 0.017412 1.976161 1.648723 -0.005096 -0.050363 1.914356 0.670832 2.365403 0.000000 26 H 12.684700 18.692445 6.044066 0.093261 1.233983 0.80690119E+01 0.78644035E+02 1.833915 1.603556 -0.954252 2.405855 0.997446 3.502688 9.475470 0.525874 1.195031 -0.727969 0.029150 0.008792 0.017495 0.035116 0.000088 0.004007 0.018511 0.021134 0.017111 -0.024817 0.006676 0.018141 2.028552 3.127475 0.210467 0.364045 1.389964 0.174434 1.568216 0.000000 27 H 8.083778 21.480316 5.177967 0.115223 1.259416 0.90637605E+01 0.91664922E+02 1.924690 1.758785 -0.974063 2.411171 0.998085 3.560419 10.067468 0.473220 1.279818 -0.709976 -0.003666 -0.027582 -0.020093 0.034321 0.006725 0.007166 0.003429 -0.023997 0.036957 -0.021048 0.004707 0.016341 2.050905 1.665046 0.405807 0.226290 2.486220 0.592477 2.001450 0.000000 28 H 8.368278 23.515435 4.102328 0.095778 1.345276 0.96328185E+01 0.96782468E+02 1.857656 1.699865 -0.817314 2.472628 0.999102 3.337386 8.759722 0.541946 1.124881 -0.749405 -0.018895 0.010608 -0.027830 0.035271 0.012154 0.014828 -0.008374 -0.018135 0.012101 -0.026623 0.012562 0.014061 1.919162 1.545382 0.009658 0.411174 1.565384 -0.058588 2.646721 -0.000003 29 H 5.757042 22.082518 7.184895 0.112717 1.275145 0.89237532E+01 0.89160601E+02 1.879480 1.702349 -1.001049 2.401001 0.998005 3.417898 9.350882 0.503384 1.217815 -0.724794 0.020950 0.040461 -0.000409 0.045565 0.000161 0.002742 -0.002105 -0.022067 -0.073791 -0.024977 0.001552 0.023424 1.973096 2.220352 0.713376 -0.063262 2.300343 -0.043037 1.398592 0.000001 30 H 9.480907 17.061931 8.407212 0.112406 1.285242 0.90461420E+01 0.90304584E+02 1.857865 1.690434 -0.985074 2.408465 0.998039 3.382256 9.120976 0.517959 1.184580 -0.732954 0.026013 -0.016208 -0.037195 0.048195 -0.020765 -0.009997 0.000530 -0.006718 0.009835 -0.024643 0.002558 0.022085 1.937644 1.816189 -0.125125 -0.622354 1.483464 0.122089 2.513278 -0.000002 31 H 10.769310 9.843577 3.005736 0.114198 1.224685 0.88319124E+01 0.88545772E+02 1.872289 1.723056 -0.948063 2.421665 0.998295 3.511487 9.814238 0.484638 1.260594 -0.714258 0.005566 0.010683 -0.031542 0.033764 0.001805 -0.007524 -0.010954 0.022908 0.018921 -0.019360 0.001948 0.017412 1.976190 1.648746 -0.041069 0.029596 1.671705 -0.530736 2.608118 0.000000 32 H 12.684700 9.330092 4.072062 0.093261 1.233990 0.80690662E+01 0.78644750E+02 1.833927 1.603565 -0.954254 2.405854 0.997446 3.502704 9.475545 0.525870 1.195036 -0.727968 0.029150 0.010755 -0.016361 0.035116 0.003426 -0.002080 -0.017534 0.022823 0.022177 -0.024816 0.006676 0.018140 2.028567 3.127505 0.210040 -0.364296 1.372595 -0.164404 1.585601 0.000000 33 H 8.083778 7.186093 2.090744 0.115222 1.259428 0.90638730E+01 0.91666450E+02 1.924710 1.758802 -0.974073 2.411166 0.998085 3.560449 10.067612 0.473215 1.279827 -0.709974 -0.003666 -0.003610 0.033933 0.034321 0.002843 -0.009407 -0.004521 -0.025889 0.031287 -0.021049 0.004708 0.016342 2.050928 1.665062 -0.006931 -0.464591 1.609559 -0.086328 2.878163 0.000000 34 H 8.368278 5.237003 0.866099 0.095778 1.345259 0.96326786E+01 0.96780805E+02 1.857651 1.699862 -0.817310 2.472630 0.999102 3.337354 8.759654 0.541942 1.124893 -0.749402 -0.018895 -0.029406 0.004729 0.035272 0.006764 -0.017940 0.005492 -0.023126 -0.002865 -0.026623 0.012563 0.014061 1.919156 1.545378 0.351255 -0.213949 2.427116 -0.438934 1.784975 -0.000003 35 H 5.757042 8.623043 0.565758 0.112717 1.275140 0.89237148E+01 0.89160119E+02 1.879475 1.702345 -1.001049 2.401002 0.998005 3.417897 9.350873 0.503385 1.217814 -0.724794 0.020950 -0.020585 -0.034836 0.045565 0.002294 -0.001511 0.021807 0.012057 0.028581 -0.024977 0.001552 0.023425 1.973090 2.220346 -0.411473 -0.586168 1.661296 0.411986 2.037628 0.000001 36 H 9.480907 12.191894 4.302556 0.112406 1.285225 0.90460042E+01 0.90302874E+02 1.857850 1.690423 -0.985068 2.408468 0.998039 3.382237 9.120911 0.517960 1.184582 -0.732953 0.026013 -0.024108 0.032634 0.048196 0.001724 0.022982 -0.000940 -0.007428 0.007708 -0.024643 0.002558 0.022085 1.937628 1.816175 -0.476406 0.419533 2.150074 -0.506962 1.846636 -0.000002 37 H 10.769310 11.123255 13.254572 0.114198 1.224666 0.88317593E+01 0.88544029E+02 1.872286 1.723054 -0.948052 2.421670 0.998295 3.511483 9.814279 0.484632 1.260613 -0.714254 0.005566 -0.032657 0.006520 0.033764 -0.007418 0.002200 -0.003580 -0.002263 -0.056593 -0.019359 0.001948 0.017411 1.976186 1.648743 0.046166 0.020770 2.833639 -0.140109 1.446176 0.000000 38 H 12.684700 12.303463 13.166099 0.093261 1.233989 0.80690537E+01 0.78644660E+02 1.833932 1.603569 -0.954252 2.405855 0.997446 3.502703 9.475569 0.525867 1.195044 -0.727966 0.029150 -0.019547 -0.001134 0.035116 -0.003514 -0.001927 -0.000976 -0.009237 -0.074004 -0.024816 0.006676 0.018140 2.028574 3.127517 -0.420513 0.000247 1.674733 -0.010032 1.283472 0.000000 39 H 8.083778 11.659591 16.013516 0.115222 1.259426 0.90638620E+01 0.91666308E+02 1.924709 1.758801 -0.974074 2.411165 0.998085 3.560442 10.067590 0.473214 1.279828 -0.709974 -0.003665 0.031192 -0.013840 0.034321 -0.009568 0.002241 0.001091 -0.031827 0.013469 -0.021049 0.004708 0.016341 2.050927 1.665062 -0.398882 0.238297 2.635774 -0.506156 1.851945 0.000000 40 H 8.368278 11.573562 18.313800 0.095778 1.345237 0.96324828E+01 0.96778169E+02 1.857615 1.699831 -0.817307 2.472632 0.999102 3.337342 8.759540 0.541954 1.124875 -0.749407 -0.018895 0.018798 0.023102 0.035272 -0.018919 0.003112 0.002881 -0.008623 0.040645 -0.026623 0.012563 0.014061 1.919118 1.545351 -0.360902 -0.197217 2.325586 0.497509 1.886416 -0.000003 41 H 5.757042 9.620439 15.531574 0.112718 1.275135 0.89236702E+01 0.89159581E+02 1.879472 1.702343 -1.001044 2.401004 0.998005 3.417885 9.350842 0.503384 1.217817 -0.724793 0.020950 -0.019877 0.035245 0.045565 -0.002455 -0.001231 -0.019702 0.015702 0.039517 -0.024977 0.001552 0.023425 1.973087 2.220341 -0.301899 0.649428 1.586753 -0.368949 2.112168 0.000001 42 H 9.480907 11.072175 10.572459 0.112406 1.285292 0.90466441E+01 0.90311682E+02 1.857988 1.690539 -0.985065 2.408470 0.998039 3.382365 9.121650 0.517911 1.184661 -0.732935 0.026013 0.040316 0.004561 0.048196 0.019042 -0.012986 0.000410 -0.008347 0.004951 -0.024645 0.002559 0.022087 1.937777 1.816308 0.601592 0.202835 2.361729 0.384919 1.635293 -0.000002 43 H 1.708810 -5.917168 16.260307 0.114198 1.224673 0.88318011E+01 0.88544217E+02 1.872264 1.723035 -0.948067 2.421663 0.998295 3.511456 9.814069 0.484647 1.260579 -0.714261 0.005567 -0.021975 -0.025022 0.033764 -0.005614 -0.005326 0.014532 0.016709 0.000321 -0.019359 0.001948 0.017412 1.976161 1.648723 0.005096 0.050363 1.914356 0.670832 2.365403 0.000000 44 H 3.624200 -5.250445 17.238161 0.093261 1.233983 0.80690116E+01 0.78644034E+02 1.833915 1.603556 -0.954252 2.405855 0.997446 3.502688 9.475471 0.525874 1.195031 -0.727969 0.029150 -0.008792 -0.017495 0.035116 -0.000088 -0.004007 0.018511 0.021134 0.017111 -0.024817 0.006676 0.018141 2.028552 3.127475 -0.210467 -0.364045 1.389964 0.174434 1.568216 0.000000 45 H 17.144278 -8.038316 18.104260 0.115223 1.259416 0.90637603E+01 0.91664922E+02 1.924690 1.758785 -0.974063 2.411171 0.998085 3.560419 10.067469 0.473220 1.279818 -0.709976 -0.003666 0.027582 0.020093 0.034321 -0.006725 -0.007166 0.003429 -0.023997 0.036957 -0.021048 0.004707 0.016341 2.050905 1.665046 -0.405807 -0.226290 2.486220 0.592478 2.001450 0.000000 46 H 17.428778 -10.073435 19.179899 0.095778 1.345276 0.96328196E+01 0.96782485E+02 1.857657 1.699865 -0.817314 2.472628 0.999102 3.337386 8.759723 0.541946 1.124882 -0.749405 -0.018895 -0.010608 0.027830 0.035271 -0.012154 -0.014828 -0.008374 -0.018135 0.012102 -0.026623 0.012562 0.014061 1.919163 1.545382 -0.009658 -0.411174 1.565385 -0.058588 2.646721 -0.000003 47 H 14.817542 -8.640518 16.097332 0.112717 1.275145 0.89237532E+01 0.89160602E+02 1.879480 1.702349 -1.001049 2.401001 0.998005 3.417898 9.350882 0.503384 1.217815 -0.724794 0.020950 -0.040461 0.000409 0.045565 -0.000161 -0.002742 -0.002105 -0.022067 -0.073791 -0.024977 0.001552 0.023424 1.973096 2.220352 -0.713376 0.063262 2.300343 -0.043037 1.398592 0.000001 48 H 0.420407 -3.619931 14.875015 0.112406 1.285242 0.90461420E+01 0.90304584E+02 1.857865 1.690434 -0.985074 2.408465 0.998039 3.382256 9.120976 0.517959 1.184580 -0.732954 0.026013 0.016208 0.037195 0.048195 0.020765 0.009998 0.000530 -0.006718 0.009835 -0.024643 0.002558 0.022085 1.937644 1.816189 0.125125 0.622354 1.483464 0.122089 2.513278 -0.000002 49 H 1.708810 3.598423 20.276491 0.114198 1.224685 0.88319169E+01 0.88545823E+02 1.872289 1.723056 -0.948063 2.421665 0.998295 3.511488 9.814239 0.484638 1.260594 -0.714258 0.005566 -0.010683 0.031542 0.033764 -0.001805 0.007524 -0.010954 0.022908 0.018921 -0.019360 0.001948 0.017412 1.976190 1.648746 0.041069 -0.029596 1.671705 -0.530736 2.608117 0.000000 50 H 3.624200 4.111908 19.210165 0.093261 1.233990 0.80690662E+01 0.78644750E+02 1.833927 1.603565 -0.954254 2.405854 0.997446 3.502704 9.475545 0.525870 1.195036 -0.727968 0.029150 -0.010755 0.016361 0.035116 -0.003426 0.002080 -0.017534 0.022823 0.022177 -0.024816 0.006676 0.018140 2.028567 3.127505 -0.210040 0.364296 1.372595 -0.164404 1.585601 0.000000 51 H 17.144278 6.255907 21.191483 0.115222 1.259428 0.90638743E+01 0.91666467E+02 1.924711 1.758802 -0.974073 2.411166 0.998085 3.560449 10.067613 0.473214 1.279828 -0.709974 -0.003666 0.003610 -0.033933 0.034321 -0.002843 0.009407 -0.004521 -0.025889 0.031287 -0.021049 0.004708 0.016342 2.050929 1.665063 0.006931 0.464591 1.609559 -0.086328 2.878164 0.000000 52 H 17.428778 8.204997 22.416128 0.095778 1.345258 0.96326786E+01 0.96780805E+02 1.857651 1.699862 -0.817310 2.472630 0.999102 3.337354 8.759654 0.541942 1.124893 -0.749402 -0.018895 0.029406 -0.004729 0.035272 -0.006764 0.017940 0.005492 -0.023126 -0.002865 -0.026623 0.012563 0.014061 1.919156 1.545378 -0.351255 0.213949 2.427116 -0.438934 1.784975 -0.000003 53 H 14.817542 4.818957 22.716469 0.112717 1.275140 0.89237147E+01 0.89160115E+02 1.879475 1.702345 -1.001049 2.401002 0.998005 3.417897 9.350872 0.503385 1.217813 -0.724794 0.020950 0.020585 0.034836 0.045565 -0.002294 0.001511 0.021807 0.012057 0.028581 -0.024977 0.001552 0.023425 1.973090 2.220345 0.411472 0.586168 1.661296 0.411986 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0.88544567E+02 1.872292 1.723059 -0.948058 2.421668 0.998295 3.511491 9.814317 0.484631 1.260615 -0.714253 -0.005566 0.032657 -0.006520 0.033764 -0.007418 0.002200 -0.003580 -0.002264 -0.056593 -0.019359 0.001948 0.017411 1.976192 1.648749 0.046165 0.020770 2.833648 -0.140110 1.446180 0.000000 110 H 5.436300 1.138537 10.116128 0.093259 1.234006 0.80691763E+01 0.78646133E+02 1.833948 1.603579 -0.954264 2.405848 0.997446 3.502722 9.475629 0.525866 1.195041 -0.727967 -0.029151 0.019547 0.001134 0.035116 -0.003514 -0.001927 -0.000976 -0.009237 -0.074005 -0.024816 0.006677 0.018140 2.028593 3.127555 -0.420523 0.000247 1.674746 -0.010032 1.283479 0.000000 111 H 10.037222 1.782409 7.268711 0.115222 1.259430 0.90638963E+01 0.91666758E+02 1.924715 1.758806 -0.974077 2.411163 0.998085 3.560448 10.067618 0.473213 1.279829 -0.709973 0.003665 -0.031192 0.013840 0.034321 -0.009568 0.002241 0.001091 -0.031828 0.013470 -0.021049 0.004708 0.016341 2.050932 1.665066 -0.398884 0.238298 2.635782 -0.506158 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1.857870 1.690439 -0.985076 2.408463 0.998039 3.382260 9.120995 0.517958 1.184581 -0.732954 -0.026013 -0.016208 -0.037195 0.048195 0.020765 0.009998 0.000530 -0.006719 0.009835 -0.024643 0.002558 0.022085 1.937650 1.816195 0.125126 0.622358 1.483467 0.122090 2.513287 -0.000002 121 H 16.412190 9.843577 3.005736 0.114198 1.224689 0.88319596E+01 0.88546378E+02 1.872295 1.723062 -0.948069 2.421662 0.998295 3.511496 9.814276 0.484637 1.260596 -0.714258 -0.005566 0.010683 -0.031542 0.033764 -0.001805 0.007524 -0.010954 0.022908 0.018921 -0.019360 0.001948 0.017412 1.976196 1.648752 0.041069 -0.029596 1.671710 -0.530738 2.608126 0.000000 122 H 14.496800 9.330092 4.072062 0.093259 1.234008 0.80691877E+01 0.78646209E+02 1.833942 1.603575 -0.954266 2.405847 0.997446 3.502723 9.475605 0.525870 1.195033 -0.727969 -0.029151 0.010755 -0.016361 0.035116 -0.003426 0.002080 -0.017535 0.022824 0.022177 -0.024817 0.006677 0.018140 2.028586 3.127542 -0.210045 0.364305 1.372604 -0.164406 1.585613 0.000000 123 H 0.976722 7.186093 2.090744 0.115222 1.259431 0.90639088E+01 0.91666917E+02 1.924715 1.758806 -0.974076 2.411164 0.998085 3.560455 10.067640 0.473214 1.279829 -0.709973 0.003665 -0.003610 0.033933 0.034321 -0.002843 0.009407 -0.004521 -0.025889 0.031287 -0.021049 0.004708 0.016342 2.050934 1.665067 0.006931 0.464593 1.609563 -0.086329 2.878173 0.000000 124 H 0.692222 5.237003 0.866099 0.095777 1.345260 0.96326901E+01 0.96780951E+02 1.857653 1.699863 -0.817310 2.472630 0.999102 3.337356 8.759661 0.541941 1.124894 -0.749402 0.018895 -0.029406 0.004729 0.035272 -0.006764 0.017940 0.005492 -0.023126 -0.002865 -0.026623 0.012563 0.014061 1.919158 1.545379 -0.351256 0.213950 2.427118 -0.438934 1.784976 -0.000003 125 H 3.303458 8.623043 0.565758 0.112714 1.275177 0.89239954E+01 0.89163573E+02 1.879506 1.702368 -1.001072 2.400987 0.998005 3.417934 9.350991 0.503384 1.217808 -0.724795 -0.020950 -0.020585 -0.034836 0.045565 -0.002294 0.001511 0.021807 0.012058 0.028581 -0.024978 0.001553 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2.018932 0.999682 30.056475 87.659172 0.619803 0.419977 -1.057415 0.026005 0.012873 -0.017725 0.034002 0.007003 0.008839 0.012435 -0.036341 -0.034118 -0.021123 -0.008786 0.029909 10.288962 5.879022 2.642410 1.361102 12.097208 0.136907 12.890656 0.000001 198 C 8.708953 23.389080 4.982397 -0.094470 30.126604 0.36845448E+03 0.83407237E+04 8.361418 6.382424 0.068676 1.993607 0.999839 28.647538 81.750394 0.652631 0.414590 -1.061621 -0.002879 -0.012039 0.036909 0.038930 -0.006053 0.019481 -0.014564 -0.009835 0.074032 -0.024917 -0.012909 0.037826 9.267734 6.025624 2.855842 1.878668 11.288391 -0.207090 10.489186 -0.000001 199 C 5.207975 21.312291 7.261727 0.000679 28.361448 0.34428749E+03 0.76651193E+04 8.132746 6.200406 0.230783 2.071956 0.999777 27.202778 77.067842 0.656989 0.418746 -1.058628 0.033289 -0.062530 0.025903 0.075426 0.001150 0.004225 0.001442 -0.051701 -0.020979 -0.023450 -0.005988 0.029438 9.320795 13.356414 2.187876 -0.105384 10.452367 -0.353721 4.153604 0.000002 200 C 8.944526 17.266249 9.166213 0.005406 27.568012 0.34541211E+03 0.76765758E+04 7.931419 6.180296 0.324473 2.101549 0.999862 27.007031 75.803403 0.664605 0.414679 -1.063958 -0.056261 0.044396 -0.013432 0.072916 -0.016030 -0.011856 0.015038 0.003671 -0.016776 -0.017778 -0.011444 0.029222 8.801278 6.963497 -1.865418 -2.704095 7.090211 -1.311343 12.350128 -0.000002 201 C 9.564264 9.140560 4.451562 0.150838 33.257302 0.35305709E+03 0.79036582E+04 9.172800 6.391262 0.033405 2.032468 0.999667 25.696805 72.812116 0.630614 0.433870 -1.050114 -0.041174 0.026308 -0.042150 0.064530 -0.007740 0.010986 0.001830 0.045803 -0.022528 -0.021514 -0.009332 0.030846 11.574903 17.892739 -0.220992 -1.870781 6.358856 -3.264911 10.473114 -0.000000 202 C 10.743941 9.416121 3.853209 -0.191018 36.245975 0.41742055E+03 0.97439979E+04 9.446355 6.789626 0.172517 2.021472 0.999786 29.844513 86.351980 0.633569 0.414142 -1.062407 0.014453 -0.016569 0.002327 0.022110 -0.001109 -0.007281 -0.015599 -0.010926 0.076943 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0.41916078E+03 0.94878507E+04 7.405267 6.484677 0.422636 2.224996 0.996100 25.205495 64.721220 0.719269 0.376207 -1.123439 -0.012215 0.011861 -0.047220 0.050196 0.119947 0.002641 0.045799 0.040819 0.360555 -0.185439 0.048549 0.136890 7.802301 6.520673 0.320166 1.880082 5.818319 1.491355 11.067909 0.000001 589 O 5.622946 9.502150 7.666837 -0.332672 26.170393 0.38998221E+03 0.86697313E+04 7.090701 6.246168 0.619527 2.303996 0.996310 24.643852 62.715037 0.734398 0.375158 -1.124204 -0.042614 -0.020287 0.002884 0.047284 0.098280 0.010464 -0.022495 0.215803 0.152323 -0.174064 0.053461 0.120603 7.595811 10.871910 2.147915 0.222957 6.365071 0.026585 5.550453 -0.000001 590 O 6.275302 6.929351 10.199944 -0.337834 27.892721 0.41916077E+03 0.94878505E+04 7.405267 6.484677 0.422636 2.224996 0.996100 25.205494 64.721218 0.719269 0.376207 -1.123439 0.012215 0.046825 0.013338 0.050196 -0.057687 0.105198 0.109800 -0.070034 0.027999 -0.185439 0.048549 0.136890 7.802301 6.520674 1.468116 1.217313 8.463961 3.018817 8.422268 0.000001 591 O 5.622946 15.493249 4.395684 -0.332671 26.169572 0.38996654E+03 0.86692862E+04 7.090504 6.245998 0.619525 2.303994 0.996310 24.643696 62.714060 0.734417 0.375152 -1.124209 -0.042613 0.007644 -0.019010 0.047283 -0.058208 0.079884 0.090941 0.097234 -0.203387 -0.174062 0.053454 0.120608 7.595593 10.871553 -1.267009 1.748626 5.776993 -0.366034 6.138232 -0.000001 592 O 6.275302 14.585914 0.901022 -0.337832 27.889585 0.41910205E+03 0.94861502E+04 7.404544 6.484075 0.422708 2.225020 0.996100 25.204802 64.717306 0.719330 0.376190 -1.123456 0.012216 -0.034965 0.033876 0.050193 -0.062264 -0.102558 -0.063990 -0.149367 -0.209925 -0.185433 0.048550 0.136883 7.801528 6.520023 -1.788085 0.662679 11.045929 -1.527313 5.838633 0.000001 593 O 5.622946 15.330601 11.219705 -0.332671 26.169570 0.38996676E+03 0.86692924E+04 7.090507 6.246003 0.619551 2.304004 0.996310 24.643668 62.713997 0.734416 0.375153 -1.124209 -0.042613 0.012640 0.016125 0.047283 -0.040079 -0.090350 -0.068450 0.058278 -0.320244 -0.174061 0.053455 0.120606 7.595594 10.871550 -0.880850 -1.971574 5.730939 0.339439 6.184294 -0.000001 594 O 6.275302 18.810735 12.181261 -0.337833 27.889616 0.41910268E+03 0.94861668E+04 7.404540 6.484072 0.422671 2.225007 0.996100 25.204871 64.717464 0.719332 0.376189 -1.123457 0.012216 -0.011858 -0.047220 0.050195 0.119948 -0.002644 -0.045798 0.040794 0.360535 -0.185433 0.048546 0.136887 7.801521 6.520018 0.320147 -1.879863 5.817768 -1.491175 11.066776 0.000001 595 O 14.683446 3.939850 15.615390 -0.332672 26.170394 0.38998221E+03 0.86697313E+04 7.090702 6.246168 0.619527 2.303996 0.996310 24.643852 62.715037 0.734398 0.375158 -1.124204 -0.042614 0.020287 -0.002884 0.047284 -0.098280 -0.010464 -0.022495 0.215803 0.152323 -0.174064 0.053461 0.120603 7.595811 10.871910 -2.147915 -0.222957 6.365071 0.026585 5.550453 -0.000001 596 O 15.335802 6.512649 13.082283 -0.337834 27.892721 0.41916076E+03 0.94878502E+04 7.405267 6.484677 0.422636 2.224996 0.996100 25.205495 64.721219 0.719269 0.376207 -1.123439 0.012215 -0.046825 -0.013338 0.050196 0.057687 -0.105198 0.109800 -0.070034 0.027999 -0.185439 0.048548 0.136890 7.802301 6.520674 -1.468116 -1.217313 8.463961 3.018817 8.422267 0.000001 597 O 14.683446 -2.051249 18.886543 -0.332671 26.169574 0.38996657E+03 0.86692870E+04 7.090504 6.245998 0.619525 2.303994 0.996310 24.643695 62.714060 0.734417 0.375152 -1.124209 -0.042613 -0.007644 0.019010 0.047283 0.058208 -0.079884 0.090941 0.097234 -0.203387 -0.174062 0.053454 0.120608 7.595594 10.871555 1.267009 -1.748627 5.776993 -0.366034 6.138233 -0.000001 598 O 15.335802 -1.143914 22.381205 -0.337832 27.889584 0.41910204E+03 0.94861500E+04 7.404544 6.484076 0.422709 2.225021 0.996100 25.204801 64.717304 0.719330 0.376190 -1.123456 0.012216 0.034965 -0.033876 0.050193 0.062264 0.102558 -0.063990 -0.149367 -0.209925 -0.185433 0.048550 0.136883 7.801528 6.520023 1.788085 -0.662679 11.045929 -1.527313 5.838633 0.000001 599 O 14.683446 -1.888601 12.062522 -0.332671 26.169570 0.38996674E+03 0.86692917E+04 7.090507 6.246003 0.619551 2.304004 0.996310 24.643668 62.713996 0.734416 0.375153 -1.124209 -0.042613 -0.012640 -0.016125 0.047283 0.040079 0.090350 -0.068450 0.058278 -0.320244 -0.174061 0.053455 0.120606 7.595594 10.871550 0.880850 1.971575 5.730939 0.339439 6.184294 -0.000001 600 O 15.335802 -5.368735 11.100966 -0.337833 27.889613 0.41910262E+03 0.94861651E+04 7.404539 6.484071 0.422671 2.225007 0.996100 25.204871 64.717461 0.719332 0.376189 -1.123457 0.012216 0.011858 0.047220 0.050195 -0.119948 0.002643 -0.045798 0.040794 0.360535 -0.185433 0.048546 0.136887 7.801520 6.520017 -0.320147 1.879863 5.817768 -1.491175 11.066774 0.000001 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000011 The total net atomic charge of the unit cell is -0.000022 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= 788720 The rms potential error without charges in kcal/mol is= 7.00955 The rms potential error with partial charges in kcal/mol is= 0.94735 The RRMSE value at monopole order= 0.13515 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.94593 The RRMSE value at monopole order with cloud penetration is= 0.13495 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.76049 The RRMSE value at dipole order= 0.10849 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.76187 The RRMSE value at dipole order with cloud penetration= 0.10869 ****************************************************** 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.