204 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 10.836000 0.000000 0.000000 }, { 0.000000 14.962000 0.000000 }, { -0.651286 0.000000 14.952823 }] Zn 4.575323 9.839161 1.812731 0.780971 Zn 0.191391 2.358161 13.140092 0.780971 Zn 5.609391 5.122839 13.140092 0.780971 Zn 9.993323 12.603839 1.812731 0.780971 H 2.552077 8.824588 3.975956 0.104401 H 4.916435 11.827461 4.449960 0.121412 H 4.356999 12.355620 6.969511 0.127222 H 3.602846 11.188584 7.690237 0.130480 H 2.052210 13.007963 5.152743 0.100018 H 0.275717 14.430849 5.387502 0.102687 H 0.488781 14.022386 9.327571 0.113542 H 2.210123 12.527683 9.040477 0.112319 H 8.732240 6.129931 7.400152 0.095284 H 7.961437 5.562872 5.318719 0.104456 H 0.106698 7.522894 3.645498 0.118759 H 0.885128 8.124366 5.750856 0.107936 H 9.437946 6.180802 2.218999 0.141893 H 8.192536 5.474596 2.873933 0.136708 H 6.029792 6.824168 2.124796 0.127974 H 7.511849 10.397094 2.181617 0.108079 H 3.104423 13.385005 14.730026 0.123449 H 2.214637 1.343588 10.976867 0.104401 H -0.149721 4.346461 10.502863 0.121412 H 0.409715 4.874620 7.983312 0.127222 H 1.163868 3.707584 7.262586 0.130480 H 2.714504 5.526963 9.800080 0.100018 H 4.490997 6.949849 9.565321 0.102687 H 4.277933 6.541386 5.625252 0.113542 H 2.556591 5.046683 5.912346 0.112319 H 6.870474 13.610931 7.552671 0.095284 H 7.641277 13.043872 9.634104 0.104456 H 4.660016 0.041894 11.307325 0.118759 H 3.881586 0.643366 9.201967 0.107936 H 6.164768 13.661802 12.733824 0.141893 H 7.410178 12.955596 12.078890 0.136708 H 9.572922 14.305168 12.828027 0.127974 H 8.090865 2.916094 12.771206 0.108079 H 1.662291 5.904005 0.222797 0.123449 H 7.632637 6.137412 10.976867 0.104401 H 5.268279 3.134539 10.502863 0.121412 H 5.827715 2.606380 7.983312 0.127222 H 6.581868 3.773416 7.262586 0.130480 H 8.132504 1.954037 9.800080 0.100018 H 9.908997 0.531151 9.565321 0.102687 H 9.695933 0.939614 5.625252 0.113542 H 7.974591 2.434317 5.912346 0.112319 H 1.452474 8.832069 7.552671 0.095284 H 2.223277 9.399128 9.634104 0.104456 H 10.078016 7.439106 11.307325 0.118759 H 9.299586 6.837634 9.201967 0.107936 H 0.746768 8.781198 12.733824 0.141893 H 1.992178 9.487404 12.078890 0.136708 H 4.154922 8.137832 12.828027 0.127974 H 2.672865 4.564906 12.771206 0.108079 H 7.080291 1.576995 0.222797 0.123449 H 7.970077 13.618412 3.975956 0.104401 H 10.334435 10.615539 4.449960 0.121412 H 9.774999 10.087380 6.969511 0.127222 H 9.020846 11.254416 7.690237 0.130480 H 7.470210 9.435037 5.152743 0.100018 H 5.693717 8.012151 5.387502 0.102687 H 5.906781 8.420614 9.327571 0.113542 H 7.628123 9.915317 9.040477 0.112319 H 3.314240 1.351069 7.400152 0.095284 H 2.543437 1.918128 5.318719 0.104456 H 5.524698 14.920106 3.645498 0.118759 H 6.303128 14.318634 5.750856 0.107936 H 4.019946 1.300198 2.218999 0.141893 H 2.774536 2.006404 2.873933 0.136708 H 0.611792 0.656832 2.124796 0.127974 H 2.093849 12.045906 2.181617 0.108079 H 8.522423 9.057995 14.730026 0.123449 C 3.003454 9.541267 4.360243 0.164249 C 4.287243 11.157163 4.590517 0.091450 C 3.566451 11.794545 6.933624 -0.180194 C 2.350966 12.666829 7.075676 0.121348 C 1.747373 13.218927 6.006549 -0.150852 C 0.686843 14.089715 6.148601 -0.141067 C 0.219804 14.465262 7.392676 0.067358 C 0.800316 13.842842 8.469279 -0.136417 C 1.846025 12.948115 8.294331 -0.144082 C 10.277801 7.252081 6.819983 0.065166 C 9.179954 6.450118 6.649520 -0.140479 C 8.717026 6.101504 5.386007 -0.158481 C 9.322281 6.514455 4.252583 0.104853 C 10.469867 7.256570 4.400616 -0.135508 C 0.105830 7.621643 5.680577 -0.147914 C 8.731021 6.281048 2.875428 -0.172671 C 6.613521 7.542344 2.207037 0.085490 C 7.442884 9.472442 2.247409 0.139479 C 5.622853 12.378063 1.317344 0.587317 C 5.580672 13.693222 0.544283 -0.045807 C 6.592613 14.632836 0.696802 -0.043283 C 3.775729 14.020890 14.816752 -0.156032 C 7.949129 14.294695 1.272485 0.595596 C 1.763260 2.060267 10.592580 0.164249 C 0.479471 3.676163 10.362306 0.091451 C 1.200263 4.313545 8.019199 -0.180194 C 2.415748 5.185829 7.877147 0.121348 C 3.019341 5.737927 8.946274 -0.150852 C 4.079871 6.608715 8.804222 -0.141067 C 4.546910 6.984262 7.560147 0.067358 C 3.966398 6.361842 6.483544 -0.136417 C 2.920689 5.467115 6.658492 -0.144082 C 5.324913 14.733081 8.132840 0.065166 C 6.422760 13.931118 8.303303 -0.140479 C 6.885688 13.582504 9.566816 -0.158481 C 6.280433 13.995455 10.700240 0.104853 C 5.132847 14.737570 10.552207 -0.135508 C 4.660884 0.140643 9.272246 -0.147915 C 6.871693 13.762048 12.077395 -0.172671 C 8.989193 0.061344 12.745786 0.085490 C 8.159830 1.991442 12.705414 0.139479 C 9.979861 4.897063 13.635479 0.587317 C 10.022042 6.212222 14.408540 -0.045807 C 9.010101 7.151836 14.256021 -0.043283 C 0.990985 6.539890 0.136071 -0.156032 C 7.653585 6.813695 13.680338 0.595596 C 7.181260 5.420733 10.592580 0.164249 C 5.897471 3.804837 10.362306 0.091451 C 6.618263 3.167455 8.019199 -0.180194 C 7.833748 2.295171 7.877147 0.121348 C 8.437341 1.743073 8.946274 -0.150852 C 9.497871 0.872285 8.804222 -0.141067 C 9.964910 0.496738 7.560147 0.067359 C 9.384398 1.119158 6.483544 -0.136417 C 8.338689 2.013885 6.658492 -0.144082 C -0.093087 7.709919 8.132840 0.065166 C 1.004760 8.511882 8.303303 -0.140479 C 1.467688 8.860496 9.566816 -0.158481 C 0.862433 8.447545 10.700240 0.104853 C -0.285153 7.705430 10.552207 -0.135508 C 10.078884 7.340357 9.272246 -0.147914 C 1.453693 8.680952 12.077395 -0.172671 C 3.571193 7.419656 12.745786 0.085490 C 2.741830 5.489558 12.705414 0.139479 C 4.561861 2.583937 13.635479 0.587317 C 4.604042 1.268778 14.408540 -0.045807 C 3.592101 0.329164 14.256021 -0.043284 C 6.408985 0.941110 0.136071 -0.156033 C 2.235585 0.667305 13.680338 0.595596 C 8.421454 12.901733 4.360243 0.164249 C 9.705243 11.285837 4.590517 0.091451 C 8.984451 10.648455 6.933624 -0.180194 C 7.768966 9.776171 7.075676 0.121348 C 7.165373 9.224073 6.006549 -0.150852 C 6.104843 8.353285 6.148601 -0.141067 C 5.637804 7.977738 7.392676 0.067359 C 6.218316 8.600158 8.469279 -0.136417 C 7.264025 9.494885 8.294331 -0.144082 C 4.859801 0.228919 6.819983 0.065166 C 3.761954 1.030882 6.649520 -0.140479 C 3.299026 1.379496 5.386007 -0.158481 C 3.904281 0.966545 4.252583 0.104853 C 5.051867 0.224430 4.400616 -0.135508 C 5.523830 14.821357 5.680577 -0.147915 C 3.313021 1.199952 2.875428 -0.172671 C 1.195521 14.900656 2.207037 0.085490 C 2.024884 12.970558 2.247409 0.139479 C 0.204853 10.064937 1.317344 0.587317 C 0.162672 8.749778 0.544283 -0.045807 C 1.174613 7.810164 0.696802 -0.043284 C 9.193729 8.422110 14.816752 -0.156033 C 2.531129 8.148305 1.272485 0.595596 N 3.951720 10.216054 3.685871 -0.300709 N 2.747374 9.931776 5.562450 -0.273521 N 3.607700 10.998566 5.688054 0.184691 N 6.289844 8.812618 2.000688 -0.295167 N 8.459752 8.707884 2.585343 -0.237863 N 7.898927 7.446587 2.549456 0.183500 N 0.814994 2.735054 11.266952 -0.300709 N 2.019340 2.450776 9.390373 -0.273521 N 1.159014 3.517566 9.264769 0.184691 N 9.312870 1.331618 12.952135 -0.295167 N 7.142962 1.226884 12.367480 -0.237863 N 7.703787 -0.034413 12.403367 0.183500 N 6.232994 4.745946 11.266952 -0.300709 N 7.437340 5.030224 9.390373 -0.273521 N 6.577014 3.963434 9.264769 0.184691 N 3.894870 6.149382 12.952135 -0.295167 N 1.724962 6.254116 12.367480 -0.237863 N 2.285787 7.515413 12.403367 0.183500 N 9.369720 12.226946 3.685871 -0.300709 N 8.165374 12.511224 5.562450 -0.273521 N 9.025700 11.444434 5.688054 0.184691 N 0.871844 13.630382 2.000688 -0.295167 N 3.041752 13.735116 2.585343 -0.237863 N 2.480927 0.034413 2.549456 0.183500 O 4.985155 11.404036 0.732688 -0.573007 O 6.147710 12.313726 2.402919 -0.562521 O 8.474537 13.238378 0.802967 -0.562878 O 8.455736 0.071818 2.105357 -0.589634 O -0.218441 3.923036 14.220135 -0.573007 O 9.455004 4.832726 12.549904 -0.562521 O 7.128177 5.757378 14.149856 -0.562878 O 7.146978 7.552818 12.847466 -0.589634 O 5.199559 3.557964 14.220135 -0.573007 O 4.037004 2.648274 12.549904 -0.562521 O 1.710177 1.723622 14.149856 -0.562878 O 1.728978 14.890182 12.847466 -0.589634 O 10.403155 11.038964 0.732688 -0.573007 O 0.729710 10.129274 2.402919 -0.562521 O 3.056537 9.204622 0.802967 -0.562878 O 3.037736 7.409182 2.105357 -0.589634 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 4.575323 9.839161 1.812731 0.780971 97.040687 0.20155615E+04 0.65421011E+05 17.254116 14.709754 0.344544 1.950939 0.997890 48.464928 134.157184 0.468747 0.402574 -1.140682 -0.043135 0.031784 -0.074012 0.091371 0.023054 0.007085 -0.009827 0.007851 -0.013336 -0.027498 0.001857 0.025640 19.556743 24.160881 0.594987 -0.245811 17.957620 0.633903 16.551729 -0.000007 2 Zn 0.191391 2.358161 13.140092 0.780971 97.040687 0.20155615E+04 0.65421012E+05 17.254116 14.709755 0.344544 1.950939 0.997890 48.464928 134.157185 0.468747 0.402574 -1.140682 0.043135 0.031784 0.074012 0.091371 -0.023054 0.007085 0.009827 0.007851 -0.013336 -0.027498 0.001857 0.025640 19.556743 24.160881 -0.594987 -0.245811 17.957620 -0.633903 16.551729 -0.000007 3 Zn 5.609391 5.122839 13.140092 0.780971 97.040684 0.20155614E+04 0.65421009E+05 17.254116 14.709754 0.344544 1.950939 0.997890 48.464927 134.157181 0.468747 0.402574 -1.140682 0.043135 -0.031784 0.074012 0.091371 0.023054 0.007085 -0.009827 0.007851 -0.013336 -0.027498 0.001857 0.025640 19.556743 24.160880 0.594987 -0.245811 17.957620 0.633903 16.551729 -0.000007 4 Zn 9.993323 12.603839 1.812731 0.780971 97.040688 0.20155615E+04 0.65421013E+05 17.254116 14.709754 0.344544 1.950939 0.997890 48.464929 134.157184 0.468747 0.402574 -1.140682 -0.043135 -0.031784 -0.074012 0.091371 -0.023054 0.007085 0.009827 0.007851 -0.013336 -0.027498 0.001857 0.025640 19.556743 24.160880 -0.594986 -0.245811 17.957619 -0.633903 16.551729 -0.000007 5 H 2.552077 8.824588 3.975956 0.104401 1.006455 0.69653775E+01 0.67079055E+02 1.749185 1.610885 -1.200888 2.313087 0.995323 3.731214 10.879625 0.455248 1.397063 -0.682949 -0.029805 -0.038489 -0.021065 0.053042 0.016677 -0.004138 0.001343 -0.004359 -0.009428 -0.016454 -0.002075 0.018530 1.804670 1.733677 0.437371 0.215961 1.982217 0.346931 1.698117 0.000000 6 H 4.916435 11.827461 4.449960 0.121412 0.965528 0.69347773E+01 0.66979766E+02 1.722644 1.624477 -1.359313 2.244624 0.993749 3.795023 11.228421 0.444395 1.427006 -0.676611 0.034885 0.035748 -0.012231 0.051424 0.015010 -0.002533 0.006631 -0.003235 -0.009068 -0.016595 -0.000570 0.017165 1.753337 1.897978 0.478918 -0.194163 1.882438 -0.132106 1.479597 0.000000 7 H 4.356999 12.355620 6.969511 0.127222 0.953533 0.72024025E+01 0.69940582E+02 1.694721 1.638951 -1.182570 2.320191 0.994654 3.729465 10.917872 0.450992 1.398575 -0.682801 0.024149 0.020734 0.003781 0.032052 0.006046 -0.004112 0.002287 0.011180 0.005023 -0.010289 0.001589 0.008700 1.719131 1.999622 0.447664 0.078079 1.797490 0.117734 1.360280 0.000002 8 H 3.602846 11.188584 7.690237 0.130480 1.019263 0.78433550E+01 0.76705493E+02 1.694527 1.652807 -0.777565 2.518493 0.999209 3.401541 9.539063 0.479521 1.306092 -0.704540 -0.003585 -0.017703 0.028873 0.034057 0.000306 -0.002243 -0.003749 -0.015415 0.021901 -0.011625 0.001664 0.009961 1.694573 1.461022 -0.061566 0.000187 1.871008 -0.349556 1.751689 0.000004 9 H 2.052210 13.007963 5.152743 0.100018 0.954015 0.71729614E+01 0.69776277E+02 1.697090 1.640727 -1.248444 2.272732 0.994801 3.933980 11.631325 0.447395 1.407360 -0.679849 0.008413 -0.004526 -0.029924 0.031412 -0.007738 0.004456 0.003330 0.003672 0.017868 -0.012506 0.004383 0.008123 1.710699 1.551357 -0.145115 -0.292103 1.473572 0.212570 2.107167 -0.000001 10 H 0.275717 14.430849 5.387502 0.102687 0.976145 0.74740379E+01 0.72953342E+02 1.686445 1.648144 -1.114882 2.345167 0.995399 3.728546 10.797693 0.460416 1.362907 -0.690050 -0.016048 0.010430 -0.028862 0.034631 -0.011756 0.003733 -0.000872 0.004264 0.026397 -0.016467 0.004750 0.011717 1.670828 1.690953 -0.179144 0.204401 1.505004 -0.094283 1.816525 -0.000001 11 H 0.488781 14.022386 9.327571 0.113542 1.054718 0.77341054E+01 0.75203210E+02 1.708298 1.625721 -0.849085 2.478682 0.999111 3.407922 9.459856 0.491549 1.281484 -0.709490 -0.008953 0.006201 0.035412 0.037049 -0.010270 -0.002082 -0.002929 0.003367 0.040374 -0.017549 0.003669 0.013881 1.721526 1.624273 -0.197811 -0.278868 1.545102 0.260448 1.995203 0.000002 12 H 2.210123 12.527683 9.040477 0.112319 1.042302 0.77378975E+01 0.74605419E+02 1.640093 1.584563 -0.769959 2.510295 0.999745 3.281117 8.818330 0.522073 1.216823 -0.724936 0.012183 -0.012996 0.030396 0.035231 -0.013391 -0.001884 -0.003469 0.004722 0.034595 -0.019840 0.007691 0.012150 1.631319 1.508950 -0.173986 0.213317 1.597976 -0.241821 1.787031 0.000005 13 H 8.732240 6.129931 7.400152 0.095284 1.093745 0.81673883E+01 0.81839023E+02 1.826713 1.723705 -1.457464 2.159751 0.994572 4.143769 12.320108 0.448079 1.364187 -0.687105 -0.015043 -0.007003 0.022044 0.027591 0.006765 0.007727 0.007764 0.004388 0.006980 -0.009100 -0.006057 0.015157 1.858876 1.741198 0.216621 -0.283202 1.645220 -0.318155 2.190210 0.000001 14 H 7.961437 5.562872 5.318719 0.104456 1.080941 0.81021043E+01 0.79331252E+02 1.704160 1.638685 -0.805805 2.488215 0.999451 3.417737 9.376123 0.503310 1.242866 -0.718282 -0.027184 -0.018507 -0.000318 0.032888 0.013552 0.000522 0.000962 0.009047 0.021513 -0.017881 0.006923 0.010958 1.706074 1.883620 0.411117 0.020860 1.737612 -0.040477 1.496991 0.000003 15 H 0.106698 7.522894 3.645498 0.118759 1.008034 0.72724639E+01 0.70865974E+02 1.757169 1.650343 -1.303235 2.268514 0.993395 3.769156 11.090941 0.447560 1.404424 -0.681378 0.020849 0.011099 -0.030779 0.038797 0.012265 -0.001404 0.003368 0.011944 0.027846 -0.018745 0.008675 0.010071 1.803173 1.713923 0.175809 -0.351172 1.460545 -0.222556 2.235051 0.000000 16 H 0.885128 8.124366 5.750856 0.107936 0.966986 0.70059431E+01 0.67952108E+02 1.733215 1.636719 -1.335461 2.240818 0.992989 3.942902 11.753683 0.440410 1.433879 -0.674684 0.029630 0.015791 -0.000022 0.033575 0.005456 -0.004888 -0.001683 0.016149 0.031626 -0.015017 0.001517 0.013500 1.765761 2.091859 0.428652 0.068620 1.641267 -0.008737 1.564158 0.000001 17 H 9.437946 6.180802 2.218999 0.141893 1.038455 0.76774039E+01 0.75236909E+02 1.762643 1.669225 -1.060434 2.396359 0.995939 3.500697 10.067657 0.459243 1.360965 -0.692187 0.030787 -0.006706 -0.019221 0.036909 -0.004211 -0.005091 -0.001035 -0.001444 -0.020585 -0.009595 0.001405 0.008190 1.821671 1.858416 -0.111020 -0.500429 1.447191 0.135966 2.159406 0.000000 18 H 8.192536 5.474596 2.873933 0.136708 1.000290 0.74080551E+01 0.70300251E+02 1.581901 1.536515 -0.648389 2.584480 0.999928 3.067962 8.048134 0.540073 1.195090 -0.731849 -0.011397 -0.034870 0.000968 0.036698 0.001824 0.001926 -0.001215 -0.010807 -0.032301 -0.011207 0.000083 0.011123 1.586751 1.466028 0.273953 0.031919 1.859207 0.025729 1.435019 0.000002 19 H 6.029792 6.824168 2.124796 0.127974 1.135318 0.82069935E+01 0.80352471E+02 1.749474 1.644245 -0.934752 2.453381 0.999143 3.238931 8.790357 0.506420 1.235322 -0.721745 -0.037993 -0.039700 -0.010159 0.055882 0.008580 0.006300 -0.001930 -0.016732 -0.047093 -0.018666 -0.001180 0.019846 1.763562 1.897023 0.437520 0.123144 1.926864 0.143462 1.466800 -0.000001 20 H 7.511849 10.397094 2.181617 0.108079 1.022133 0.71579615E+01 0.69570551E+02 1.780508 1.642388 -1.304870 2.263885 0.993981 3.818712 11.273290 0.445940 1.413167 -0.679378 0.006685 0.049312 -0.010438 0.050846 0.007319 0.005064 -0.004844 -0.010051 -0.018328 -0.012783 0.000614 0.012169 1.837812 1.494083 -0.046857 -0.001152 2.624836 -0.100625 1.394517 -0.000001 21 H 3.104423 13.385005 14.730026 0.123449 1.154552 0.89544378E+01 0.90989729E+02 1.861470 1.785562 -1.326619 2.260836 0.993763 3.691314 10.731491 0.451450 1.335189 -0.697057 -0.028427 -0.029657 -0.007971 0.041847 0.009785 0.004199 0.001017 0.006366 -0.034918 -0.012532 -0.004143 0.016675 1.888955 1.997960 0.375119 0.015283 2.015907 -0.123313 1.652999 -0.000000 22 H 2.214637 1.343588 10.976867 0.104401 1.006455 0.69653767E+01 0.67079047E+02 1.749186 1.610885 -1.200888 2.313086 0.995323 3.731214 10.879626 0.455248 1.397063 -0.682949 0.029805 -0.038489 0.021065 0.053042 -0.016677 -0.004138 -0.001343 -0.004359 -0.009428 -0.016454 -0.002075 0.018530 1.804670 1.733677 -0.437371 0.215961 1.982217 -0.346931 1.698117 0.000000 23 H -0.149721 4.346461 10.502863 0.121412 0.965529 0.69347782E+01 0.66979774E+02 1.722643 1.624477 -1.359313 2.244624 0.993749 3.795023 11.228420 0.444395 1.427006 -0.676611 -0.034885 0.035748 0.012231 0.051424 -0.015010 -0.002533 -0.006631 -0.003235 -0.009068 -0.016595 -0.000570 0.017165 1.753337 1.897978 -0.478918 -0.194163 1.882438 0.132106 1.479597 0.000000 24 H 0.409715 4.874620 7.983312 0.127222 0.953533 0.72023975E+01 0.69940526E+02 1.694721 1.638951 -1.182570 2.320192 0.994654 3.729464 10.917871 0.450991 1.398576 -0.682801 -0.024149 0.020734 -0.003781 0.032052 -0.006046 -0.004112 -0.002287 0.011180 0.005023 -0.010289 0.001589 0.008700 1.719131 1.999622 -0.447664 0.078079 1.797490 -0.117734 1.360280 0.000002 25 H 1.163868 3.707584 7.262586 0.130480 1.019263 0.78433550E+01 0.76705493E+02 1.694527 1.652807 -0.777565 2.518493 0.999209 3.401541 9.539063 0.479521 1.306092 -0.704540 0.003585 -0.017703 -0.028873 0.034057 -0.000306 -0.002243 0.003749 -0.015415 0.021901 -0.011625 0.001664 0.009961 1.694573 1.461022 0.061566 0.000187 1.871008 0.349556 1.751689 0.000004 26 H 2.714504 5.526963 9.800080 0.100018 0.954015 0.71729614E+01 0.69776277E+02 1.697090 1.640727 -1.248444 2.272732 0.994801 3.933980 11.631325 0.447395 1.407360 -0.679849 -0.008413 -0.004526 0.029924 0.031412 0.007738 0.004456 -0.003330 0.003672 0.017868 -0.012506 0.004383 0.008123 1.710699 1.551357 0.145115 -0.292103 1.473572 -0.212570 2.107167 -0.000001 27 H 4.490997 6.949849 9.565321 0.102687 0.976145 0.74740372E+01 0.72953335E+02 1.686445 1.648144 -1.114882 2.345167 0.995399 3.728546 10.797694 0.460416 1.362907 -0.690050 0.016048 0.010430 0.028862 0.034631 0.011756 0.003733 0.000872 0.004264 0.026397 -0.016467 0.004750 0.011717 1.670828 1.690953 0.179144 0.204401 1.505004 0.094283 1.816525 -0.000001 28 H 4.277933 6.541386 5.625252 0.113542 1.054717 0.77341005E+01 0.75203157E+02 1.708298 1.625721 -0.849085 2.478682 0.999111 3.407921 9.459856 0.491548 1.281486 -0.709490 0.008953 0.006201 -0.035412 0.037049 0.010270 -0.002082 0.002929 0.003367 0.040374 -0.017549 0.003669 0.013881 1.721526 1.624273 0.197811 -0.278868 1.545102 -0.260449 1.995203 0.000002 29 H 2.556591 5.046683 5.912346 0.112319 1.042302 0.77378962E+01 0.74605405E+02 1.640093 1.584563 -0.769959 2.510295 0.999745 3.281117 8.818330 0.522073 1.216823 -0.724936 -0.012183 -0.012996 -0.030396 0.035231 0.013391 -0.001884 0.003469 0.004722 0.034595 -0.019840 0.007691 0.012150 1.631319 1.508950 0.173986 0.213317 1.597976 0.241821 1.787031 0.000005 30 H 6.870474 13.610931 7.552671 0.095284 1.093745 0.81673893E+01 0.81839033E+02 1.826713 1.723705 -1.457464 2.159751 0.994572 4.143769 12.320107 0.448079 1.364187 -0.687105 0.015043 -0.007003 -0.022044 0.027591 -0.006765 0.007727 -0.007764 0.004388 0.006980 -0.009100 -0.006057 0.015157 1.858876 1.741198 -0.216621 -0.283202 1.645220 0.318155 2.190210 0.000001 31 H 7.641277 13.043872 9.634104 0.104456 1.080942 0.81021056E+01 0.79331267E+02 1.704161 1.638685 -0.805805 2.488215 0.999451 3.417737 9.376123 0.503310 1.242866 -0.718282 0.027184 -0.018507 0.000318 0.032888 -0.013552 0.000522 -0.000962 0.009047 0.021513 -0.017881 0.006923 0.010958 1.706074 1.883620 -0.411118 0.020860 1.737612 0.040477 1.496991 0.000003 32 H 4.660016 0.041894 11.307325 0.118759 1.008035 0.72724687E+01 0.70866028E+02 1.757169 1.650343 -1.303235 2.268514 0.993395 3.769157 11.090942 0.447561 1.404423 -0.681378 -0.020849 0.011099 0.030779 0.038797 -0.012265 -0.001404 -0.003368 0.011944 0.027846 -0.018745 0.008674 0.010071 1.803173 1.713923 -0.175809 -0.351172 1.460545 0.222556 2.235051 0.000000 33 H 3.881586 0.643366 9.201967 0.107936 0.966986 0.70059369E+01 0.67952040E+02 1.733215 1.636718 -1.335461 2.240818 0.992989 3.942901 11.753683 0.440410 1.433881 -0.674684 -0.029630 0.015791 0.000022 0.033575 -0.005456 -0.004888 0.001683 0.016149 0.031626 -0.015017 0.001517 0.013500 1.765761 2.091859 -0.428652 0.068620 1.641267 0.008737 1.564158 0.000000 34 H 6.164768 13.661802 12.733824 0.141893 1.038455 0.76774045E+01 0.75236914E+02 1.762643 1.669225 -1.060434 2.396359 0.995939 3.500697 10.067656 0.459243 1.360964 -0.692187 -0.030787 -0.006706 0.019221 0.036909 0.004211 -0.005091 0.001035 -0.001444 -0.020585 -0.009595 0.001405 0.008190 1.821671 1.858416 0.111019 -0.500429 1.447191 -0.135966 2.159406 0.000000 35 H 7.410178 12.955596 12.078890 0.136708 1.000290 0.74080547E+01 0.70300245E+02 1.581901 1.536515 -0.648389 2.584480 0.999928 3.067962 8.048133 0.540074 1.195090 -0.731849 0.011397 -0.034870 -0.000968 0.036698 -0.001824 0.001926 0.001216 -0.010807 -0.032301 -0.011207 0.000083 0.011123 1.586751 1.466028 -0.273952 0.031919 1.859207 -0.025729 1.435019 0.000002 36 H 9.572922 14.305168 12.828027 0.127974 1.135318 0.82069948E+01 0.80352487E+02 1.749474 1.644245 -0.934752 2.453381 0.999143 3.238931 8.790357 0.506420 1.235322 -0.721745 0.037993 -0.039700 0.010159 0.055882 -0.008580 0.006300 0.001930 -0.016732 -0.047093 -0.018666 -0.001180 0.019846 1.763563 1.897023 -0.437520 0.123144 1.926864 -0.143462 1.466800 -0.000001 37 H 8.090865 2.916094 12.771206 0.108079 1.022133 0.71579602E+01 0.69570537E+02 1.780508 1.642388 -1.304870 2.263885 0.993981 3.818712 11.273290 0.445940 1.413167 -0.679378 -0.006685 0.049312 0.010438 0.050846 -0.007319 0.005064 0.004844 -0.010051 -0.018328 -0.012783 0.000614 0.012169 1.837812 1.494083 0.046857 -0.001152 2.624835 0.100625 1.394517 -0.000001 38 H 1.662291 5.904005 0.222797 0.123449 1.154552 0.89544378E+01 0.90989729E+02 1.861470 1.785562 -1.326619 2.260836 0.993763 3.691314 10.731491 0.451450 1.335189 -0.697057 0.028427 -0.029657 0.007971 0.041847 -0.009785 0.004199 -0.001017 0.006366 -0.034918 -0.012532 -0.004143 0.016675 1.888955 1.997960 -0.375119 0.015283 2.015907 0.123313 1.652999 -0.000000 39 H 7.632637 6.137412 10.976867 0.104401 1.006455 0.69653718E+01 0.67078992E+02 1.749185 1.610885 -1.200888 2.313087 0.995323 3.731213 10.879625 0.455248 1.397064 -0.682949 0.029805 0.038489 0.021065 0.053042 0.016677 -0.004138 0.001343 -0.004359 -0.009428 -0.016454 -0.002075 0.018530 1.804670 1.733677 0.437371 0.215961 1.982217 0.346931 1.698117 0.000000 40 H 5.268279 3.134539 10.502863 0.121412 0.965529 0.69347785E+01 0.66979780E+02 1.722644 1.624477 -1.359313 2.244624 0.993749 3.795023 11.228421 0.444395 1.427006 -0.676611 -0.034885 -0.035748 0.012231 0.051424 0.015010 -0.002533 0.006631 -0.003235 -0.009068 -0.016595 -0.000570 0.017165 1.753338 1.897978 0.478918 -0.194163 1.882438 -0.132106 1.479597 0.000000 41 H 5.827715 2.606380 7.983312 0.127222 0.953533 0.72024034E+01 0.69940591E+02 1.694721 1.638951 -1.182570 2.320191 0.994654 3.729465 10.917871 0.450992 1.398574 -0.682801 -0.024149 -0.020734 -0.003781 0.032052 0.006046 -0.004112 0.002287 0.011180 0.005023 -0.010289 0.001589 0.008700 1.719131 1.999622 0.447664 0.078079 1.797490 0.117734 1.360280 0.000002 42 H 6.581868 3.773416 7.262586 0.130480 1.019263 0.78433564E+01 0.76705510E+02 1.694527 1.652808 -0.777566 2.518493 0.999209 3.401541 9.539063 0.479521 1.306092 -0.704540 0.003585 0.017703 -0.028873 0.034057 0.000306 -0.002243 -0.003749 -0.015415 0.021901 -0.011625 0.001664 0.009961 1.694573 1.461022 -0.061566 0.000187 1.871008 -0.349556 1.751689 0.000004 43 H 8.132504 1.954037 9.800080 0.100018 0.954015 0.71729595E+01 0.69776258E+02 1.697090 1.640727 -1.248444 2.272731 0.994801 3.933980 11.631327 0.447395 1.407361 -0.679849 -0.008413 0.004526 0.029924 0.031412 -0.007738 0.004456 0.003330 0.003672 0.017868 -0.012506 0.004383 0.008123 1.710699 1.551357 -0.145115 -0.292103 1.473572 0.212571 2.107167 -0.000001 44 H 9.908997 0.531151 9.565321 0.102687 0.976145 0.74740379E+01 0.72953342E+02 1.686445 1.648144 -1.114882 2.345167 0.995399 3.728546 10.797693 0.460416 1.362907 -0.690050 0.016048 -0.010430 0.028862 0.034631 -0.011756 0.003733 -0.000872 0.004264 0.026397 -0.016467 0.004750 0.011717 1.670828 1.690953 -0.179144 0.204401 1.505004 -0.094283 1.816525 -0.000001 45 H 9.695933 0.939614 5.625252 0.113542 1.054718 0.77341051E+01 0.75203208E+02 1.708298 1.625721 -0.849085 2.478682 0.999111 3.407922 9.459857 0.491548 1.281485 -0.709490 0.008953 -0.006201 -0.035412 0.037049 -0.010270 -0.002082 -0.002929 0.003367 0.040374 -0.017549 0.003669 0.013881 1.721526 1.624273 -0.197811 -0.278868 1.545102 0.260448 1.995203 0.000002 46 H 7.974591 2.434317 5.912346 0.112319 1.042303 0.77379027E+01 0.74605484E+02 1.640094 1.584564 -0.769959 2.510295 0.999745 3.281118 8.818334 0.522073 1.216823 -0.724936 -0.012183 0.012996 -0.030396 0.035231 -0.013391 -0.001884 -0.003469 0.004722 0.034595 -0.019840 0.007691 0.012150 1.631320 1.508950 -0.173987 0.213318 1.597977 -0.241821 1.787032 0.000005 47 H 1.452474 8.832069 7.552671 0.095284 1.093745 0.81673873E+01 0.81839013E+02 1.826713 1.723705 -1.457464 2.159751 0.994572 4.143769 12.320109 0.448079 1.364188 -0.687105 0.015043 0.007003 -0.022044 0.027591 0.006765 0.007727 0.007764 0.004388 0.006980 -0.009100 -0.006057 0.015157 1.858876 1.741198 0.216621 -0.283202 1.645221 -0.318155 2.190210 0.000001 48 H 2.223277 9.399128 9.634104 0.104456 1.080941 0.81021043E+01 0.79331252E+02 1.704160 1.638685 -0.805805 2.488215 0.999451 3.417737 9.376123 0.503310 1.242866 -0.718282 0.027184 0.018507 0.000318 0.032888 0.013552 0.000522 0.000962 0.009047 0.021513 -0.017881 0.006923 0.010958 1.706074 1.883620 0.411117 0.020860 1.737612 -0.040477 1.496991 0.000003 49 H 10.078016 7.439106 11.307325 0.118759 1.008035 0.72724675E+01 0.70866018E+02 1.757169 1.650344 -1.303235 2.268514 0.993395 3.769157 11.090945 0.447560 1.404424 -0.681378 -0.020849 -0.011099 0.030779 0.038797 0.012265 -0.001404 0.003368 0.011944 0.027846 -0.018745 0.008675 0.010071 1.803173 1.713924 0.175809 -0.351173 1.460545 -0.222556 2.235051 0.000000 50 H 9.299586 6.837634 9.201967 0.107936 0.966986 0.70059402E+01 0.67952079E+02 1.733215 1.636719 -1.335461 2.240818 0.992989 3.942902 11.753686 0.440410 1.433880 -0.674684 -0.029630 -0.015791 0.000022 0.033575 0.005456 -0.004888 -0.001683 0.016149 0.031626 -0.015017 0.001517 0.013500 1.765761 2.091859 0.428653 0.068620 1.641267 -0.008737 1.564158 0.000000 51 H 0.746768 8.781198 12.733824 0.141893 1.038455 0.76774053E+01 0.75236926E+02 1.762643 1.669226 -1.060435 2.396359 0.995939 3.500697 10.067657 0.459243 1.360965 -0.692187 -0.030787 0.006706 0.019221 0.036909 -0.004211 -0.005091 -0.001035 -0.001444 -0.020585 -0.009595 0.001405 0.008190 1.821671 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0.027058 -0.056805 0.213225 -0.116117 0.024874 0.091243 7.586645 7.410489 -0.945355 2.429171 6.505857 -1.216952 8.843588 -0.000000 197 O 5.199559 3.557964 14.220135 -0.573007 33.954173 0.51893925E+03 0.12366522E+05 8.251310 6.985589 0.360949 2.165263 0.996510 27.684232 72.478912 0.728877 0.352631 -1.143974 -0.004363 -0.010656 -0.020553 0.023558 0.044283 0.000045 0.021764 -0.032415 -0.188011 -0.067823 -0.012918 0.080742 9.094214 6.778818 3.051936 0.273467 13.809912 -0.367518 6.693912 -0.000003 198 O 4.037004 2.648274 12.549904 -0.562521 35.546722 0.58788812E+03 0.14429619E+05 8.561303 7.557683 0.368264 2.175650 0.992413 27.619432 72.991380 0.684908 0.364346 -1.136536 -0.005079 -0.003115 0.021188 0.022010 -0.032269 -0.019461 0.022430 0.127825 0.100222 -0.090794 0.019661 0.071133 9.297275 8.157261 -0.488732 2.174157 7.730465 -2.243194 12.004097 -0.000002 199 O 1.710177 1.723622 14.149856 -0.562878 34.678105 0.54738372E+03 0.13231468E+05 8.430043 7.221462 0.332305 2.155999 0.997106 27.743640 73.369107 0.709251 0.357264 -1.139220 0.002272 -0.002168 -0.029697 0.029862 -0.050797 -0.026786 -0.002728 -0.048537 -0.111008 -0.062037 -0.014089 0.076126 9.268106 10.622299 -4.359742 0.893183 10.099896 -0.700152 7.082122 -0.000004 200 O 1.728978 14.890182 12.847466 -0.589634 28.903314 0.46349410E+03 0.10722002E+05 7.280080 6.550627 0.943593 2.336793 0.998992 27.689666 71.086156 0.762644 0.347178 -1.150110 0.018050 0.009980 0.020918 0.029377 0.075337 -0.014502 -0.027058 -0.056806 0.213225 -0.116117 0.024874 0.091243 7.586643 7.410488 0.945355 2.429170 6.505856 1.216952 8.843586 -0.000000 201 O 10.403155 11.038964 0.732688 -0.573007 33.954161 0.51893902E+03 0.12366515E+05 8.251307 6.985587 0.360949 2.165263 0.996510 27.684228 72.478894 0.728877 0.352631 -1.143974 0.004363 -0.010656 0.020552 0.023558 -0.044283 0.000045 -0.021764 -0.032415 -0.188011 -0.067823 -0.012918 0.080741 9.094211 6.778817 -3.051935 0.273467 13.809907 0.367518 6.693910 -0.000003 202 O 0.729710 10.129274 2.402919 -0.562521 35.546721 0.58788811E+03 0.14429619E+05 8.561303 7.557683 0.368265 2.175650 0.992413 27.619432 72.991379 0.684908 0.364346 -1.136536 0.005079 -0.003115 -0.021188 0.022010 0.032269 -0.019461 -0.022430 0.127825 0.100222 -0.090794 0.019661 0.071133 9.297274 8.157261 0.488732 2.174157 7.730465 2.243194 12.004097 -0.000002 203 O 3.056537 9.204622 0.802967 -0.562878 34.678107 0.54738375E+03 0.13231469E+05 8.430043 7.221462 0.332305 2.155999 0.997106 27.743641 73.369110 0.709251 0.357264 -1.139220 -0.002272 -0.002168 0.029697 0.029862 0.050797 -0.026786 0.002728 -0.048537 -0.111008 -0.062037 -0.014089 0.076126 9.268106 10.622299 4.359743 0.893183 10.099897 0.700152 7.082122 -0.000004 204 O 3.037736 7.409182 2.105357 -0.589634 28.903318 0.46349417E+03 0.10722004E+05 7.280081 6.550627 0.943593 2.336793 0.998992 27.689667 71.086161 0.762644 0.347178 -1.150110 -0.018050 0.009980 -0.020918 0.029377 -0.075337 -0.014502 0.027058 -0.056805 0.213225 -0.116117 0.024874 0.091243 7.586644 7.410489 -0.945355 2.429171 6.505857 -1.216952 8.843587 -0.000000 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000115 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= 11096 The rms potential error without charges in kcal/mol is= 7.87335 The rms potential error with partial charges in kcal/mol is= 1.99819 The RRMSE value at monopole order= 0.25379 The rms potential error with partial charges and cloud penetration in kcal/mol is= 2.00450 The RRMSE value at monopole order with cloud penetration is= 0.25459 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.35417 The RRMSE value at dipole order= 0.04498 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.36342 The RRMSE value at dipole order with cloud penetration= 0.04616 ****************************************************** 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.