176 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 10.877000 0.000000 0.000000 }, { 0.000000 12.829000 0.000000 }, { -1.308313 0.000000 16.830225 }] Zn 2.472502 3.504113 6.821963 0.668308 Zn 7.931365 3.337721 9.170958 0.670460 Zn 2.311842 9.918613 1.593149 0.668308 Zn 6.421665 9.752221 16.074380 0.670460 Zn 7.096185 9.324887 10.008262 0.668308 Zn 1.637322 9.491279 7.659267 0.670460 Zn 7.256845 2.910387 15.237076 0.668308 Zn 3.147022 3.076779 0.755845 0.670460 H 9.114707 4.510676 13.351417 0.171706 H 9.865238 3.926957 12.063905 0.178928 H 8.771999 5.084133 11.897286 0.178534 H 4.873392 0.815924 10.865593 0.164842 H 6.213879 0.366909 10.118331 0.148319 H 5.231128 4.295149 5.787914 0.164253 H 6.301020 4.896829 6.814558 0.176982 H 6.667908 3.606232 5.942752 0.187096 H -0.271415 0.069277 5.786231 0.180115 H 0.796765 1.121255 5.225785 0.163697 H 1.196603 0.134705 6.420731 0.166657 H -0.386028 4.839099 9.667281 0.147868 H 1.011882 4.106563 9.916369 0.151562 H 3.553587 7.862894 6.043734 0.170014 H 4.379411 6.582560 6.530127 0.177115 H 3.318946 6.445290 5.340230 0.171140 H 5.238323 10.925176 11.893920 0.171706 H 4.487793 10.341457 13.181432 0.178928 H 5.581031 11.498633 13.348051 0.178534 H 9.479638 7.230424 14.379744 0.164842 H 8.139151 6.781409 15.127006 0.148319 H 10.430215 10.709649 2.627198 0.164254 H 9.360323 11.311329 1.600554 0.176983 H 8.993435 10.020732 2.472360 0.187096 H 5.055759 6.483777 2.628881 0.180114 H 3.987578 7.535755 3.189328 0.163697 H 3.587741 6.549204 1.994382 0.166657 H 3.862058 11.253599 15.578056 0.147868 H 2.464148 10.521063 15.328969 0.151562 H 1.230756 1.448394 2.371379 0.170014 H 0.404933 0.168060 1.884985 0.177115 H 1.465397 0.030790 3.074882 0.171140 H 0.453980 8.318324 3.478808 0.171706 H -0.296551 8.902043 4.766320 0.178927 H 0.796688 7.744867 4.932939 0.178534 H 4.695295 12.013076 5.964632 0.164842 H 3.354808 12.462091 6.711894 0.148319 H 4.337559 8.533851 11.042311 0.164253 H 3.267667 7.932171 10.015667 0.176983 H 2.900779 9.222768 10.887473 0.187096 H 9.840102 12.759723 11.043994 0.180114 H 8.771922 11.707745 11.604440 0.163697 H 8.372084 12.694296 10.409494 0.166657 H 9.954715 7.989901 7.162944 0.147868 H 8.556805 8.722437 6.913856 0.151562 H 6.015100 4.966106 10.786491 0.170014 H 5.189276 6.246440 10.300098 0.177115 H 6.249741 6.383710 11.489995 0.171140 H 4.330364 1.903824 4.936305 0.171706 H 5.080894 2.487543 3.648793 0.178927 H 3.987656 1.330367 3.482174 0.178534 H 0.089049 5.598576 2.450481 0.164842 H 1.429536 6.047591 1.703219 0.148319 H -0.861528 2.119351 14.203027 0.164253 H 0.208364 1.517671 15.229671 0.176983 H 0.575252 2.808268 14.357865 0.187096 H 4.512928 6.345223 14.201344 0.180115 H 5.581109 5.293245 13.640897 0.163698 H 5.980946 6.279795 14.835843 0.166657 H 5.706629 1.575401 1.252169 0.147868 H 7.104539 2.307937 1.501256 0.151562 H 8.337931 11.380606 14.458846 0.170014 H 9.163754 12.660940 14.945240 0.177115 H 8.103290 -0.030790 13.755343 0.171140 C 9.016509 4.281037 12.403876 -0.544250 C 7.949677 3.250869 12.247355 0.391929 C 6.508236 1.937179 11.410893 0.336966 C 5.689423 1.152044 10.414543 -0.363837 C 5.285496 1.943594 9.216231 0.352804 C 5.410766 3.191855 7.492816 0.397549 C 5.949026 4.073208 6.417365 -0.550277 C 0.470047 0.661976 6.028587 -0.538401 C 0.000721 1.666487 7.014838 0.402353 C -0.033285 3.320145 8.347792 0.357508 C 0.409468 4.459360 9.214548 -0.371620 C 1.118738 5.565220 8.485799 0.351911 C 2.441489 6.579994 7.183140 0.395300 C 3.516231 6.894305 6.188474 -0.546767 C 5.336522 10.695537 12.841462 -0.544250 C 6.403353 9.665369 12.997983 0.391929 C 7.844794 8.351679 13.834445 0.336966 C 8.663607 7.566544 14.830794 -0.363837 C 9.067534 8.358093 16.029106 0.352804 C 10.250577 9.606355 0.922296 0.397549 C 9.712318 10.487708 1.997748 -0.550278 C 4.314296 7.076476 2.386526 -0.538400 C 4.783623 8.080987 1.400275 0.402353 C 4.817629 9.734645 0.067321 0.357508 C 3.066562 10.873860 16.030789 -0.371619 C 2.357292 11.979720 16.759538 0.351911 C 2.342855 0.165494 1.231972 0.395300 C 1.268113 0.479805 2.226639 -0.546767 C 0.552178 8.547963 4.426349 -0.544250 C 1.619010 9.578131 4.582870 0.391928 C 3.060451 10.891821 5.419332 0.336967 C 3.879264 11.676956 6.415682 -0.363838 C 4.283191 10.885407 7.613994 0.352804 C 4.157921 9.637145 9.337409 0.397549 C 3.619661 8.755792 10.412860 -0.550278 C 9.098640 12.167024 10.801638 -0.538400 C 9.567966 11.162513 9.815387 0.402353 C 9.601972 9.508855 8.482433 0.357508 C 9.159219 8.369640 7.615677 -0.371620 C 8.449949 7.263780 8.344426 0.351911 C 7.127198 6.249006 9.647085 0.395300 C 6.052456 5.934695 10.641751 -0.546767 C 4.232165 2.133463 3.988763 -0.544251 C 3.165334 3.163631 3.832242 0.391929 C 1.723893 4.477321 2.995780 0.336967 C 0.905080 5.262456 1.999431 -0.363837 C 0.501153 4.470906 0.801119 0.352804 C -0.681890 3.222645 15.907929 0.397549 C -0.143631 2.341292 14.832477 -0.550278 C 5.254391 5.752524 14.443699 -0.538401 C 4.785064 4.748013 15.429950 0.402353 C 4.751058 3.094355 16.762904 0.357508 C 6.502125 1.955140 0.799436 -0.371619 C 7.211395 0.849280 0.070687 0.351911 C 7.225832 12.663506 15.598253 0.395300 C 8.300574 12.349195 14.603586 -0.546767 N 0.769247 2.682544 7.482718 -0.427089 N 9.651962 1.672902 7.531526 -0.324017 N 9.650239 2.755669 8.393233 -0.260101 N 2.098454 5.338147 7.566196 -0.442727 N 0.867609 6.832725 8.680020 -0.296107 N 1.729756 7.498551 7.817640 -0.288344 N 4.149927 2.794156 7.607262 -0.286362 N 4.057919 1.979515 8.734887 -0.309573 N 6.166688 2.685110 8.486641 -0.436944 N 7.523880 2.777478 11.064527 -0.449854 N 6.315041 1.857639 12.706820 -0.303530 N 7.255107 2.730011 13.248753 -0.284117 N 4.015096 9.097044 0.932394 -0.427089 N 6.009381 8.087402 0.883587 -0.324017 N 6.011105 9.170169 0.021879 -0.260101 N 2.685890 11.752647 0.848917 -0.442727 N 2.608421 0.418225 16.565317 -0.296106 N 3.054588 1.084051 0.597473 -0.288344 N 0.634417 9.208656 0.807851 -0.286362 N -0.581889 8.394015 16.510451 -0.309573 N 8.186342 9.099610 16.758697 -0.436944 N 6.829150 9.191978 14.180811 -0.449854 N 8.037989 8.272139 12.538518 -0.303530 N 7.097924 9.144511 11.996584 -0.284117 N 8.799440 10.146456 9.347507 -0.427089 N -0.083275 11.156098 9.298699 -0.324017 N -0.081552 10.073331 8.436992 -0.260101 N 7.470233 7.490853 9.264029 -0.442727 N 8.701078 5.996275 8.150205 -0.296107 N 7.838931 5.330449 9.012585 -0.288344 N 5.418760 10.034844 9.222963 -0.286362 N 5.510768 10.849485 8.095338 -0.309573 N 3.401999 10.143890 8.343584 -0.436944 N 2.044807 10.051522 5.765698 -0.449854 N 3.253646 10.971361 4.123405 -0.303530 N 2.313580 10.098989 3.581472 -0.284117 N 5.553591 3.731956 15.897831 -0.427089 N 3.559306 4.741598 15.946638 -0.324017 N 4.865895 3.658831 -0.021879 -0.260101 N 6.882797 1.076353 15.981308 -0.442727 N 6.960266 12.410775 0.264908 -0.296106 N 6.514099 11.744949 16.232752 -0.288344 N 8.934270 3.620344 16.022374 -0.286362 N 10.150576 4.434985 0.319774 -0.309573 N 1.382345 3.729390 0.071528 -0.436944 N 2.739537 3.637022 2.649414 -0.449854 N 1.530698 4.556861 4.291707 -0.303530 N 2.470763 3.684489 4.833641 -0.284117 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 2.472502 3.504113 6.821963 0.668308 108.541106 0.21960347E+04 0.72631194E+05 18.239693 15.145621 0.505891 1.993228 0.994949 50.122770 138.852232 0.472776 0.391711 -1.151549 -0.034507 0.000330 0.022012 0.040931 0.002924 0.001921 -0.013724 -0.064601 -0.006399 -0.031608 -0.006512 0.038120 21.017564 23.733321 -2.264871 1.742916 17.148311 -0.287002 22.171058 -0.000002 2 Zn 7.931365 3.337721 9.170958 0.670460 109.529025 0.21594155E+04 0.71109461E+05 18.342737 15.004711 0.506571 1.996651 0.994529 49.895272 137.851561 0.475734 0.390976 -1.152268 -0.004664 -0.030368 -0.025900 0.040185 0.040120 0.011649 0.005804 -0.069362 0.157931 -0.079863 0.023294 0.056568 21.377118 26.791361 0.155162 -4.473168 19.312412 -0.919717 18.027580 -0.000001 3 Zn 2.311842 9.918613 1.593149 0.668308 108.541116 0.21960343E+04 0.72631177E+05 18.239694 15.145620 0.505891 1.993228 0.994949 50.122768 138.852228 0.472776 0.391711 -1.151549 0.034507 0.000330 -0.022012 0.040931 -0.002924 0.001921 0.013724 -0.064601 -0.006399 -0.031608 -0.006512 0.038120 21.017567 23.733340 2.264872 1.742907 17.148320 0.287001 22.171041 -0.000002 4 Zn 6.421665 9.752221 16.074380 0.670460 109.529052 0.21594152E+04 0.71109447E+05 18.342739 15.004709 0.506571 1.996651 0.994529 49.895275 137.851570 0.475735 0.390976 -1.152268 0.004664 -0.030368 0.025900 0.040185 -0.040120 0.011649 -0.005804 -0.069362 0.157931 -0.079862 0.023294 0.056568 21.377124 26.791382 -0.155153 -4.473175 19.312412 0.919710 18.027579 -0.000001 5 Zn 7.096185 9.324887 10.008262 0.668308 108.541105 0.21960346E+04 0.72631191E+05 18.239693 15.145621 0.505891 1.993229 0.994949 50.122769 138.852230 0.472776 0.391711 -1.151549 0.034507 -0.000330 -0.022012 0.040931 0.002924 0.001921 -0.013724 -0.064601 -0.006399 -0.031608 -0.006512 0.038120 21.017564 23.733322 -2.264871 1.742916 17.148312 -0.287002 22.171059 -0.000002 6 Zn 1.637322 9.491279 7.659267 0.670460 109.529019 0.21594155E+04 0.71109458E+05 18.342736 15.004711 0.506571 1.996651 0.994529 49.895272 137.851558 0.475734 0.390976 -1.152268 0.004664 0.030368 0.025900 0.040185 0.040120 0.011649 0.005804 -0.069362 0.157931 -0.079863 0.023294 0.056568 21.377116 26.791359 0.155163 -4.473168 19.312411 -0.919717 18.027579 -0.000001 7 Zn 7.256845 2.910387 15.237076 0.668308 108.541116 0.21960344E+04 0.72631180E+05 18.239694 15.145620 0.505891 1.993229 0.994949 50.122769 138.852230 0.472776 0.391711 -1.151549 -0.034507 -0.000330 0.022012 0.040931 -0.002924 0.001921 0.013724 -0.064601 -0.006399 -0.031608 -0.006512 0.038120 21.017566 23.733339 2.264872 1.742907 17.148320 0.287000 22.171040 -0.000002 8 Zn 3.147022 3.076779 0.755845 0.670460 109.529039 0.21594148E+04 0.71109430E+05 18.342738 15.004708 0.506571 1.996651 0.994529 49.895270 137.851553 0.475735 0.390976 -1.152268 -0.004664 0.030368 -0.025900 0.040185 -0.040120 0.011649 -0.005804 -0.069362 0.157931 -0.079863 0.023294 0.056568 21.377123 26.791381 -0.155154 -4.473174 19.312411 0.919711 18.027577 -0.000001 9 H 9.114707 4.510676 13.351417 0.171706 0.997414 0.71920970E+01 0.69317752E+02 1.708115 1.607647 -1.188917 2.331841 0.996929 3.454748 9.842965 0.471585 1.347588 -0.694119 0.002937 0.006087 0.013729 0.015302 0.004060 0.003021 0.003521 0.004578 -0.007261 -0.005347 -0.002445 0.007792 1.764636 1.382645 0.013135 0.178663 1.505981 0.188201 2.405282 -0.000001 10 H 9.865238 3.926957 12.063905 0.178928 0.900434 0.65458225E+01 0.60781721E+02 1.524665 1.481391 -0.741674 2.550934 0.999939 3.051288 8.159119 0.524675 1.257207 -0.716026 0.012566 -0.006518 -0.006312 0.015500 -0.001780 -0.002715 0.006261 0.000407 -0.017800 -0.009415 0.001593 0.007823 1.534487 1.808831 -0.196364 -0.254398 1.324508 0.047727 1.470122 -0.000000 11 H 8.771999 5.084133 11.897286 0.178534 0.995056 0.73687685E+01 0.71685654E+02 1.730048 1.648468 -1.134926 2.363802 0.996898 3.468663 10.034905 0.455273 1.382921 -0.687401 -0.005288 0.014023 -0.007575 0.016793 0.001021 0.002524 -0.004903 0.007912 -0.008146 -0.008037 0.001972 0.006065 1.765784 1.452308 -0.193906 0.114201 2.083157 -0.428463 1.761889 0.000000 12 H 4.873392 0.815924 10.865593 0.164842 1.205498 0.95855333E+01 0.98384017E+02 1.903486 1.835483 -0.902713 2.475660 0.998139 3.384349 9.664967 0.452775 1.318001 -0.704231 -0.025544 -0.006355 0.012016 0.028935 0.006759 -0.006396 -0.001665 0.009496 -0.003359 -0.008170 -0.003839 0.012009 1.925992 2.092200 0.302490 -0.198157 1.841791 -0.210785 1.843986 0.000002 13 H 6.213879 0.366909 10.118331 0.148319 0.973358 0.72493842E+01 0.70262717E+02 1.704178 1.632050 -0.988067 2.415176 0.997000 3.581940 10.355835 0.458654 1.377835 -0.687781 0.011429 -0.018934 -0.010233 0.024368 -0.004806 -0.003454 0.001060 -0.003859 -0.007518 -0.005839 -0.001441 0.007281 1.750758 1.654689 -0.342766 -0.005672 2.114100 0.142132 1.483483 -0.000000 14 H 5.231128 4.295149 5.787914 0.164253 1.046727 0.75691027E+01 0.73515539E+02 1.724159 1.617674 -1.285184 2.280040 0.995809 3.491140 9.821073 0.486410 1.296489 -0.704421 -0.008902 0.002678 -0.010012 0.013662 0.002375 0.000520 -0.006225 0.002433 0.016037 -0.007888 -0.000629 0.008516 1.783076 1.952988 -0.156981 0.559931 1.481006 -0.115034 1.915235 -0.000001 15 H 6.301020 4.896829 6.814558 0.176982 0.991347 0.73293813E+01 0.70592622E+02 1.667847 1.598387 -1.142275 2.355479 0.998084 3.351270 9.377665 0.486504 1.307157 -0.703220 0.007494 0.013832 0.007711 0.017520 0.003450 -0.003236 0.002937 -0.014286 0.004397 -0.009965 0.001958 0.008008 1.691606 1.556868 0.323885 0.236138 1.974619 0.330223 1.543333 -0.000000 16 H 6.667908 3.606232 5.942752 0.187096 0.968560 0.72077934E+01 0.68349113E+02 1.592302 1.550858 -0.748475 2.556063 0.999980 2.998576 8.021698 0.516182 1.251333 -0.719077 0.013546 -0.009001 -0.005109 0.017047 -0.003474 -0.004214 -0.001455 -0.003622 -0.002921 -0.006759 0.002086 0.004673 1.591425 1.778405 -0.246305 -0.248929 1.448684 0.188079 1.547187 0.000000 17 H -0.271415 0.069277 5.786231 0.180115 1.037587 0.77881120E+01 0.75378598E+02 1.674590 1.616589 -0.880956 2.487518 0.999685 3.102115 8.414197 0.502912 1.258340 -0.717284 -0.015381 -0.006937 0.001512 0.016941 0.004660 0.001967 0.002139 0.000098 -0.001315 -0.004447 -0.001710 0.006157 1.689729 1.763456 0.363645 0.111872 1.808856 0.198991 1.496874 0.000001 18 H 0.796765 1.121255 5.225785 0.163697 0.946550 0.68974536E+01 0.65439746E+02 1.619015 1.551493 -0.944149 2.439181 0.999188 3.328724 9.248571 0.493300 1.308706 -0.702922 0.000583 0.011228 -0.011508 0.016089 -0.001955 0.000422 -0.006350 -0.003185 0.009885 -0.005681 -0.002709 0.008390 1.648492 1.397311 0.124309 -0.312782 1.498306 -0.247811 2.049859 0.000000 19 H 1.196603 0.134705 6.420731 0.166657 0.915536 0.66634561E+01 0.63406682E+02 1.654336 1.579122 -1.047062 2.398537 0.997289 3.495413 10.101060 0.458678 1.403341 -0.682805 0.008981 -0.008103 0.012237 0.017206 -0.004316 0.004948 -0.002206 0.002141 0.005074 -0.005684 -0.002358 0.008042 1.693218 1.853328 -0.473516 0.166084 1.804037 -0.143128 1.422288 -0.000001 20 H -0.386028 4.839099 9.667281 0.147868 1.186509 0.90765717E+01 0.93375165E+02 1.955441 1.833384 -1.555732 2.149088 0.990905 3.969880 11.957026 0.428726 1.388725 -0.684093 -0.019933 0.017016 0.008790 0.027643 -0.003025 -0.005008 0.009803 -0.001313 -0.013445 -0.011745 -0.000636 0.012381 2.031511 2.443623 -0.251123 -0.517241 1.758997 0.121114 1.891914 0.000000 21 H 1.011882 4.106563 9.916369 0.151562 1.049688 0.80801568E+01 0.78660989E+02 1.661114 1.625691 -0.626611 2.589523 0.999978 3.171806 8.533187 0.512954 1.226557 -0.724339 0.018576 -0.009157 0.017183 0.026911 -0.000460 0.008434 -0.001699 0.000252 0.005961 -0.008076 -0.001281 0.009357 1.662079 1.710695 -0.126233 0.256885 1.502065 -0.193050 1.773476 0.000001 22 H 3.553587 7.862894 6.043734 0.170014 1.011527 0.74976949E+01 0.72969802E+02 1.719366 1.639336 -1.165417 2.341702 0.997345 3.471865 9.918208 0.468221 1.344125 -0.695032 0.002034 0.016844 -0.002512 0.017151 0.005170 -0.003066 -0.004014 -0.001880 -0.004744 -0.004549 -0.004010 0.008558 1.752527 1.389462 -0.003981 -0.001515 2.390892 -0.165827 1.477227 0.000001 23 H 4.379411 6.582560 6.530127 0.177115 0.851969 0.60438298E+01 0.55003643E+02 1.465890 1.419490 -0.739088 2.549797 0.999977 3.013581 7.973716 0.538324 1.250212 -0.717136 0.012990 -0.004106 0.008044 0.015821 -0.000081 0.002903 -0.004899 0.007236 0.005344 -0.007369 0.001005 0.006364 1.481340 1.803102 -0.264239 0.248661 1.337371 -0.088131 1.303546 -0.000000 24 H 3.318946 6.445290 5.340230 0.171140 0.914724 0.67282694E+01 0.64275983E+02 1.655069 1.588751 -1.189050 2.329527 0.996663 3.576212 10.406363 0.455744 1.406823 -0.681348 -0.005342 -0.008277 -0.012575 0.015974 0.001488 -0.000366 0.005114 -0.000817 0.016799 -0.005765 -0.002338 0.008103 1.687131 1.338825 0.052250 0.107891 1.583642 0.344507 2.138926 -0.000000 25 H 5.238323 10.925176 11.893920 0.171706 0.997415 0.71921030E+01 0.69317821E+02 1.708115 1.607647 -1.188917 2.331841 0.996929 3.454748 9.842965 0.471585 1.347588 -0.694119 -0.002937 0.006087 -0.013729 0.015302 -0.004060 0.003021 -0.003521 0.004578 -0.007261 -0.005347 -0.002445 0.007792 1.764637 1.382645 -0.013135 0.178664 1.505981 -0.188201 2.405284 -0.000001 26 H 4.487793 10.341457 13.181432 0.178928 0.900433 0.65458210E+01 0.60781704E+02 1.524665 1.481391 -0.741674 2.550935 0.999939 3.051288 8.159119 0.524675 1.257207 -0.716026 -0.012566 -0.006518 0.006312 0.015500 0.001780 -0.002715 -0.006261 0.000407 -0.017800 -0.009415 0.001593 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2.556063 0.999980 2.998576 8.021697 0.516182 1.251332 -0.719077 -0.013546 -0.009001 0.005109 0.017047 0.003474 -0.004214 0.001455 -0.003622 -0.002921 -0.006759 0.002086 0.004673 1.591425 1.778405 0.246305 -0.248928 1.448684 -0.188079 1.547186 0.000000 33 H 5.055759 6.483777 2.628881 0.180114 1.037588 0.77881187E+01 0.75378675E+02 1.674590 1.616589 -0.880957 2.487518 0.999685 3.102116 8.414199 0.502912 1.258340 -0.717284 0.015381 -0.006937 -0.001512 0.016941 -0.004660 0.001967 -0.002139 0.000097 -0.001315 -0.004447 -0.001710 0.006157 1.689729 1.763457 -0.363645 0.111872 1.808856 -0.198991 1.496874 0.000001 34 H 3.987578 7.535755 3.189328 0.163697 0.946550 0.68974554E+01 0.65439765E+02 1.619015 1.551493 -0.944148 2.439181 0.999188 3.328724 9.248570 0.493300 1.308705 -0.702922 -0.000583 0.011228 0.011508 0.016089 0.001955 0.000422 0.006350 -0.003185 0.009885 -0.005681 -0.002709 0.008390 1.648492 1.397311 -0.124309 -0.312782 1.498306 0.247811 2.049859 0.000000 35 H 3.587741 6.549204 1.994382 0.166657 0.915536 0.66634597E+01 0.63406720E+02 1.654336 1.579122 -1.047062 2.398537 0.997289 3.495414 10.101061 0.458678 1.403340 -0.682805 -0.008981 -0.008103 -0.012237 0.017206 0.004316 0.004948 0.002206 0.002141 0.005074 -0.005684 -0.002358 0.008042 1.693218 1.853328 0.473516 0.166084 1.804037 0.143128 1.422287 -0.000001 36 H 3.862058 11.253599 15.578056 0.147868 1.186509 0.90765710E+01 0.93375155E+02 1.955441 1.833384 -1.555732 2.149088 0.990905 3.969880 11.957025 0.428727 1.388725 -0.684093 0.019933 0.017016 -0.008790 0.027643 0.003025 -0.005008 -0.009803 -0.001313 -0.013445 -0.011745 -0.000636 0.012381 2.031511 2.443622 0.251123 -0.517241 1.758996 -0.121114 1.891913 0.000000 37 H 2.464148 10.521063 15.328969 0.151562 1.049687 0.80801504E+01 0.78660906E+02 1.661113 1.625690 -0.626611 2.589523 0.999978 3.171806 8.533184 0.512955 1.226556 -0.724339 -0.018576 -0.009157 -0.017184 0.026911 0.000460 0.008434 0.001699 0.000252 0.005961 -0.008076 -0.001281 0.009357 1.662078 1.710694 0.126233 0.256885 1.502065 0.193050 1.773474 0.000002 38 H 1.230756 1.448394 2.371379 0.170014 1.011527 0.74976938E+01 0.72969789E+02 1.719366 1.639336 -1.165417 2.341702 0.997345 3.471865 9.918208 0.468221 1.344125 -0.695032 -0.002034 0.016844 0.002512 0.017151 -0.005170 -0.003066 0.004014 -0.001880 -0.004744 -0.004549 -0.004010 0.008558 1.752527 1.389462 0.003981 -0.001515 2.390892 0.165827 1.477227 0.000001 39 H 0.404933 0.168060 1.884985 0.177115 0.851969 0.60438310E+01 0.55003657E+02 1.465891 1.419490 -0.739088 2.549797 0.999977 3.013581 7.973717 0.538323 1.250212 -0.717135 -0.012990 -0.004106 -0.008044 0.015821 0.000081 0.002903 0.004899 0.007236 0.005344 -0.007369 0.001005 0.006364 1.481340 1.803101 0.264239 0.248661 1.337371 0.088132 1.303547 -0.000000 40 H 1.465397 0.030790 3.074882 0.171140 0.914724 0.67282633E+01 0.64275914E+02 1.655069 1.588750 -1.189050 2.329526 0.996663 3.576212 10.406364 0.455744 1.406823 -0.681348 0.005342 -0.008277 0.012575 0.015974 -0.001488 -0.000366 -0.005114 -0.000817 0.016799 -0.005765 -0.002338 0.008103 1.687131 1.338825 -0.052250 0.107891 1.583642 -0.344507 2.138926 -0.000000 41 H 0.453980 8.318324 3.478808 0.171706 0.997414 0.71920965E+01 0.69317747E+02 1.708115 1.607647 -1.188917 2.331841 0.996929 3.454748 9.842966 0.471585 1.347588 -0.694119 -0.002937 -0.006087 -0.013729 0.015302 0.004060 0.003021 0.003521 0.004578 -0.007261 -0.005347 -0.002445 0.007792 1.764636 1.382645 0.013135 0.178663 1.505981 0.188201 2.405283 -0.000001 42 H -0.296551 8.902043 4.766320 0.178927 0.900434 0.65458241E+01 0.60781746E+02 1.524666 1.481392 -0.741675 2.550934 0.999939 3.051288 8.159122 0.524675 1.257208 -0.716026 -0.012566 0.006518 0.006312 0.015500 -0.001780 -0.002715 0.006261 0.000407 -0.017800 -0.009415 0.001593 0.007823 1.534488 1.808832 -0.196364 -0.254399 1.324509 0.047727 1.470123 -0.000000 43 H 0.796688 7.744867 4.932939 0.178534 0.995056 0.73687686E+01 0.71685655E+02 1.730048 1.648468 -1.134926 2.363802 0.996898 3.468663 10.034905 0.455273 1.382921 -0.687401 0.005288 -0.014023 0.007575 0.016793 0.001021 0.002524 -0.004903 0.007912 -0.008146 -0.008037 0.001972 0.006065 1.765785 1.452308 -0.193906 0.114201 2.083157 -0.428463 1.761889 0.000000 44 H 4.695295 12.013076 5.964632 0.164842 1.205498 0.95855337E+01 0.98384029E+02 1.903487 1.835484 -0.902714 2.475660 0.998139 3.384349 9.664970 0.452774 1.318002 -0.704231 0.025543 0.006355 -0.012016 0.028935 0.006759 -0.006396 -0.001665 0.009496 -0.003359 -0.008170 -0.003839 0.012009 1.925993 2.092200 0.302490 -0.198157 1.841792 -0.210785 1.843987 0.000003 45 H 3.354808 12.462091 6.711894 0.148319 0.973358 0.72493797E+01 0.70262664E+02 1.704177 1.632050 -0.988067 2.415176 0.997000 3.581939 10.355832 0.458654 1.377835 -0.687781 -0.011429 0.018934 0.010233 0.024368 -0.004806 -0.003454 0.001060 -0.003859 -0.007518 -0.005839 -0.001441 0.007281 1.750757 1.654689 -0.342766 -0.005672 2.114100 0.142132 1.483483 -0.000000 46 H 4.337559 8.533851 11.042311 0.164253 1.046727 0.75691020E+01 0.73515528E+02 1.724158 1.617674 -1.285184 2.280040 0.995809 3.491140 9.821072 0.486410 1.296489 -0.704421 0.008902 -0.002678 0.010012 0.013662 0.002375 0.000520 -0.006225 0.002433 0.016037 -0.007888 -0.000629 0.008516 1.783076 1.952988 -0.156981 0.559931 1.481005 -0.115034 1.915235 -0.000001 47 H 3.267667 7.932171 10.015667 0.176983 0.991347 0.73293820E+01 0.70592624E+02 1.667846 1.598386 -1.142275 2.355479 0.998084 3.351270 9.377662 0.486504 1.307156 -0.703220 -0.007494 -0.013832 -0.007711 0.017520 0.003450 -0.003236 0.002936 -0.014286 0.004397 -0.009965 0.001958 0.008008 1.691606 1.556867 0.323885 0.236138 1.974618 0.330223 1.543332 -0.000000 48 H 2.900779 9.222768 10.887473 0.187096 0.968561 0.72077986E+01 0.68349173E+02 1.592302 1.550858 -0.748475 2.556063 0.999980 2.998577 8.021701 0.516182 1.251332 -0.719077 -0.013546 0.009001 0.005109 0.017047 -0.003474 -0.004214 -0.001455 -0.003622 -0.002921 -0.006759 0.002086 0.004673 1.591426 1.778405 -0.246305 -0.248929 1.448684 0.188079 1.547188 0.000000 49 H 9.840102 12.759723 11.043994 0.180114 1.037587 0.77881118E+01 0.75378593E+02 1.674590 1.616589 -0.880957 2.487518 0.999685 3.102115 8.414196 0.502912 1.258340 -0.717284 0.015381 0.006937 -0.001512 0.016941 0.004660 0.001967 0.002139 0.000097 -0.001315 -0.004447 -0.001710 0.006157 1.689729 1.763456 0.363645 0.111872 1.808856 0.198991 1.496874 0.000001 50 H 8.771922 11.707745 11.604440 0.163697 0.946550 0.68974553E+01 0.65439764E+02 1.619015 1.551493 -0.944149 2.439181 0.999188 3.328724 9.248570 0.493300 1.308705 -0.702922 -0.000583 -0.011228 0.011508 0.016089 -0.001955 0.000422 -0.006350 -0.003185 0.009885 -0.005681 -0.002709 0.008390 1.648492 1.397311 0.124309 -0.312782 1.498306 -0.247811 2.049859 0.000000 51 H 8.372084 12.694296 10.409494 0.166657 0.915536 0.66634587E+01 0.63406712E+02 1.654336 1.579122 -1.047062 2.398537 0.997289 3.495413 10.101060 0.458678 1.403341 -0.682805 -0.008981 0.008103 -0.012237 0.017206 -0.004316 0.004948 -0.002206 0.002141 0.005074 -0.005684 -0.002358 0.008042 1.693218 1.853329 -0.473517 0.166084 1.804038 -0.143128 1.422288 -0.000001 52 H 9.954715 7.989901 7.162944 0.147868 1.186509 0.90765710E+01 0.93375154E+02 1.955441 1.833384 -1.555731 2.149088 0.990905 3.969880 11.957025 0.428727 1.388725 -0.684093 0.019933 -0.017016 -0.008790 0.027643 -0.003025 -0.005008 0.009803 -0.001313 -0.013445 -0.011745 -0.000636 0.012381 2.031511 2.443622 -0.251123 -0.517241 1.758996 0.121114 1.891914 0.000000 53 H 8.556805 8.722437 6.913856 0.151562 1.049687 0.80801551E+01 0.78660967E+02 1.661114 1.625691 -0.626611 2.589523 0.999978 3.171806 8.533186 0.512955 1.226557 -0.724339 -0.018576 0.009157 -0.017183 0.026911 -0.000460 0.008434 -0.001699 0.000252 0.005961 -0.008076 -0.001281 0.009357 1.662078 1.710695 -0.126233 0.256885 1.502065 -0.193050 1.773475 0.000002 54 H 6.015100 4.966106 10.786491 0.170014 1.011527 0.74976942E+01 0.72969797E+02 1.719366 1.639336 -1.165417 2.341702 0.997345 3.471865 9.918209 0.468221 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-0.000001 172 N 10.150576 4.434985 0.319774 -0.309573 34.927945 0.52245016E+03 0.12578571E+05 8.693834 7.207990 0.673384 2.187512 0.999606 29.549615 79.968824 0.682189 0.372919 -1.118457 0.165411 -0.134525 -0.151943 0.261810 0.111028 0.095362 0.039716 -0.179938 0.299202 -0.209217 0.028949 0.180268 9.803471 11.944153 0.359597 4.028003 7.484842 2.725306 9.981419 0.000002 173 N 1.382345 3.729390 0.071528 -0.436944 40.103949 0.57854005E+03 0.14344861E+05 9.667746 7.670517 0.210796 2.075711 0.997392 29.824240 82.964762 0.647733 0.381371 -1.107852 -0.052404 0.013705 -0.002415 0.054220 -0.021431 0.012873 0.037780 -0.037715 0.090265 -0.054005 -0.002989 0.056994 11.181637 13.819695 -1.429449 3.874757 8.110385 2.947478 11.614831 0.000000 174 N 2.739537 3.637022 2.649414 -0.449854 41.138630 0.61176808E+03 0.15381544E+05 9.802762 7.885161 0.113030 2.037627 0.996982 30.313187 84.905930 0.639186 0.381123 -1.108066 -0.027377 0.018654 0.044623 0.055576 -0.041143 0.029951 -0.014438 -0.000496 -0.010637 -0.043632 -0.015332 0.058964 11.212226 8.468882 -3.138753 0.399342 8.870859 0.258753 16.296937 0.000001 175 N 1.530698 4.556861 4.291707 -0.303530 33.684543 0.51146465E+03 0.12252085E+05 8.478600 7.137407 0.702857 2.204930 0.999720 29.261098 79.056936 0.684566 0.373505 -1.117722 0.187496 -0.163489 -0.048652 0.253477 0.030856 0.137353 -0.116320 -0.047889 0.081730 -0.195217 0.020824 0.174394 9.429840 6.566884 -1.942258 0.867644 7.287290 -0.313649 14.435347 0.000001 176 N 2.470763 3.684489 4.833641 -0.284117 38.951800 0.55354414E+03 0.13565894E+05 9.500802 7.511014 0.201219 2.074433 0.998139 28.818578 79.538379 0.653934 0.382187 -1.107953 -0.089949 0.076868 -0.089960 0.148635 -0.049074 -0.002297 -0.002781 0.004629 -0.065594 -0.038954 -0.021108 0.060062 11.098941 7.340591 -2.262419 -0.168087 7.736641 0.267008 18.219591 -0.000001 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000049 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= 27808 The rms potential error without charges in kcal/mol is= 5.94743 The rms potential error with partial charges in kcal/mol is= 1.87593 The RRMSE value at monopole order= 0.31542 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.87678 The RRMSE value at monopole order with cloud penetration is= 0.31556 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.87032 The RRMSE value at dipole order= 0.14634 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.88185 The RRMSE value at dipole order with cloud penetration= 0.14827 ****************************************************** 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.