113 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 9.781000 0.000000 0.000000 }, { -4.538564 11.005929 0.000000 }, { -2.399297 -2.853109 14.756407 }] Zn 6.375038 5.435332 4.350927 0.739887 Zn 3.980025 5.662840 9.890039 0.735678 Zn 1.380971 6.455796 1.039736 0.665073 Zn -3.531899 2.717488 10.405480 0.739887 Zn -1.136886 2.489980 4.866368 0.735678 Zn 1.462168 1.697024 13.716671 0.665073 Zn 1.421570 4.076410 7.378204 0.920511 H 1.042387 -2.364128 12.153377 0.125081 H 4.631577 -2.253220 13.907914 0.116691 H 0.494803 6.598917 13.218789 0.105164 H -1.035437 5.495119 11.886286 0.098396 H 6.216412 -1.772135 9.814486 0.126497 H 2.546910 -0.459146 8.858271 0.110810 H -2.668798 8.380687 8.517398 0.106700 H -1.156288 6.634172 8.698902 0.104181 H -1.536920 6.550729 2.157387 0.112787 H 1.086010 3.854211 3.005880 0.102542 H -3.613837 5.999924 7.584793 0.117755 H 3.769588 4.063937 5.273940 0.100919 H 3.413162 6.486634 3.473658 0.112297 H 5.931131 4.478134 1.344309 0.110384 H 6.339316 -0.488981 2.603030 0.125080 H -1.788438 10.406040 0.848493 0.116691 H 2.348336 1.553903 1.537618 0.105163 H 3.878576 2.657701 2.870121 0.098395 H -3.373273 9.924955 4.941921 0.126497 H 0.296229 8.611966 5.898136 0.110811 H 5.511937 -0.227867 6.239009 0.106700 H 3.999427 1.518648 6.057505 0.104181 H 4.380059 1.602091 12.599020 0.112787 H 1.757129 4.298609 11.750527 0.102542 H 6.456976 2.152896 7.171614 0.117755 H -0.926449 4.088883 9.482467 0.100918 H -0.570023 1.666186 11.282749 0.112298 H -3.087992 3.674686 13.412098 0.110384 C -2.428016 6.952793 11.895140 -0.025660 C -2.683436 8.237887 12.352588 -0.116620 C 2.790199 -2.082562 13.099262 -0.021837 C -0.547196 8.299948 13.409147 -0.080419 C -0.299921 7.018768 12.982687 -0.089394 C -1.223777 6.349756 12.202073 -0.109992 C -3.418256 6.241672 11.036317 0.584197 C 2.526115 -0.684720 13.525723 0.584068 C 0.420837 7.766612 9.268499 -0.044620 C 0.811236 9.065479 9.523785 -0.119984 C 4.468326 -0.881357 9.357038 -0.018776 C 3.152399 -1.155208 8.968944 -0.088112 C -1.785599 8.556827 8.750549 -0.084394 C -0.885670 7.505723 8.875979 -0.091719 C 1.410470 6.651917 9.398356 0.610155 C 4.923259 0.524552 9.531163 0.575967 C -1.118561 5.808040 2.526297 0.163509 C 0.299919 4.350986 2.986697 0.140159 C 5.432883 5.528049 7.264579 0.172483 C 4.132853 4.486946 6.017663 0.161545 C 3.805281 6.022905 2.769778 0.146690 C 5.167926 4.932725 1.617302 0.158424 C 5.271155 1.200027 2.861267 -0.025660 C 5.526575 -0.085067 2.403819 -0.116620 C 0.052940 10.235382 1.657145 -0.021837 C 3.390335 -0.147128 1.347260 -0.080420 C 3.143060 1.134052 1.773720 -0.089394 C 4.066916 1.803064 2.554334 -0.109992 C 6.261395 1.911148 3.720090 0.584197 C 0.317024 8.837540 1.230684 0.584068 C 2.422302 0.386208 5.487908 -0.044620 C 2.031903 -0.912659 5.232622 -0.119984 C -1.625187 9.034177 5.399369 -0.018776 C -0.309260 9.308028 5.787463 -0.088112 C 4.628738 -0.404007 6.005858 -0.084394 C 3.728809 0.647097 5.880428 -0.091719 C 1.432669 1.500903 5.358051 0.610155 C -2.080120 7.628268 5.225244 0.575967 C 3.961700 2.344780 12.230110 0.163509 C 2.543220 3.801834 11.769710 0.140159 C -2.589744 2.624771 7.491828 0.172483 C -1.289714 3.665874 8.738744 0.161546 C -0.962142 2.129915 11.986629 0.146689 C -2.324787 3.220095 13.139105 0.158424 N -0.766383 4.043241 3.684675 -0.181784 N -1.695150 5.004012 3.371839 -0.168463 N 0.141619 5.450912 2.244450 -0.296270 N 4.388376 5.219530 7.995021 -0.177760 N 3.527073 4.547541 7.167187 -0.211829 N 5.322721 5.086280 6.008809 -0.277868 N 5.031189 5.499227 2.819949 -0.279047 N 4.098844 5.091481 0.858823 -0.180984 N 3.204786 5.806718 1.599595 -0.188573 N 3.609522 4.109579 11.071732 -0.181784 N 4.538289 3.148808 11.384568 -0.168463 N 2.701520 2.701908 12.511957 -0.296270 N -1.545237 2.933290 6.761386 -0.177760 N -0.683934 3.605279 7.589220 -0.211829 N -2.479582 3.066540 8.747598 -0.277868 N -2.188050 2.653593 11.936458 -0.279047 N -1.255705 3.061339 13.897584 -0.180984 N -0.361647 2.346102 13.156812 -0.188573 O -3.174370 5.117958 10.598052 -0.608030 O -4.518346 6.852904 10.778080 -0.535822 O 1.404014 -0.175355 13.196655 -0.558527 O 3.378142 -0.030712 14.127784 -0.579185 O 1.121602 5.490011 9.072239 -0.624065 O 2.543097 6.973911 9.867609 -0.504780 O 5.953508 0.710159 10.267508 -0.584305 O 4.340124 1.461717 8.970420 -0.599470 O 6.017509 3.034862 4.158355 -0.608030 O 7.361485 1.299916 3.978327 -0.535822 O 1.439125 8.328175 1.559752 -0.558527 O -0.535003 8.183532 0.628623 -0.579185 O 1.721537 2.662809 5.684168 -0.624066 O 0.300042 1.178909 4.888798 -0.504780 O -3.110369 7.442661 4.488899 -0.584305 O -1.496985 6.691103 5.785987 -0.599470 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 6.375038 5.435332 4.350927 0.739887 113.522426 0.22034425E+04 0.72966668E+05 19.012682 15.333654 0.334355 1.939743 0.996777 49.478002 137.329873 0.462235 0.400148 -1.144974 0.011055 -0.010785 0.021698 0.026633 0.008431 0.042097 -0.016556 -0.112785 -0.151487 -0.085993 0.002209 0.083785 22.781724 24.464998 5.915100 -2.787984 20.731310 1.669901 23.148862 -0.000003 2 Zn 3.980025 5.662840 9.890039 0.735678 103.044925 0.21266696E+04 0.69899987E+05 17.908516 15.079107 0.233372 1.911502 0.997368 49.496956 137.493994 0.464779 0.400943 -1.142814 0.002713 0.087717 0.034992 0.094478 -0.012830 0.004452 0.022889 0.009924 -0.133608 -0.052951 0.015625 0.037326 20.554914 23.667170 -1.284272 2.939942 16.096464 -2.139956 21.901108 -0.000007 3 Zn 1.380971 6.455796 1.039736 0.665073 106.084153 0.21925704E+04 0.72473928E+05 18.013286 15.132165 0.472000 1.970186 0.996968 50.567004 139.952863 0.473149 0.391634 -1.151830 -0.008976 0.075514 0.009983 0.076698 -0.008178 -0.003417 0.012681 0.007745 -0.064352 -0.026303 0.004175 0.022127 20.688314 19.389622 -3.524448 -2.110480 20.229952 -0.995331 22.445367 -0.000006 4 Zn -3.531899 2.717488 10.405480 0.739887 113.522428 0.22034426E+04 0.72966672E+05 19.012683 15.333654 0.334355 1.939743 0.996777 49.478003 137.329877 0.462235 0.400148 -1.144974 -0.011055 0.010785 -0.021698 0.026633 0.008431 0.042097 -0.016556 -0.112785 -0.151487 -0.085993 0.002209 0.083785 22.781724 24.464998 5.915100 -2.787983 20.731310 1.669902 23.148862 -0.000003 5 Zn -1.136886 2.489980 4.866368 0.735678 103.044930 0.21266697E+04 0.69899991E+05 17.908517 15.079108 0.233372 1.911502 0.997368 49.496957 137.494000 0.464779 0.400943 -1.142814 -0.002713 -0.087717 -0.034992 0.094478 -0.012830 0.004452 0.022889 0.009924 -0.133608 -0.052951 0.015624 0.037326 20.554915 23.667173 -1.284272 2.939942 16.096465 -2.139957 21.901109 -0.000007 6 Zn 1.462168 1.697024 13.716671 0.665073 106.084160 0.21925705E+04 0.72473935E+05 18.013287 15.132166 0.472000 1.970186 0.996968 50.567005 139.952870 0.473149 0.391634 -1.151830 0.008976 -0.075514 -0.009983 0.076698 -0.008178 -0.003417 0.012681 0.007745 -0.064352 -0.026303 0.004175 0.022127 20.688315 19.389623 -3.524448 -2.110480 20.229954 -0.995331 22.445370 -0.000006 7 Zn 1.421570 4.076410 7.378204 0.920511 95.673721 0.18786465E+04 0.59838400E+05 17.452627 14.517015 0.555053 2.023007 0.999051 45.993979 125.603683 0.457120 0.420669 -1.129638 0.000000 -0.000000 0.000000 0.000000 -0.122349 0.024404 -0.190018 -0.399022 0.466711 -0.313835 -0.032181 0.346017 20.126925 28.278149 1.079909 -3.022950 16.832880 5.266569 15.269745 -0.000010 8 H 1.042387 -2.364128 12.153377 0.125081 1.129668 0.88182510E+01 0.88293389E+02 1.752476 1.708246 -1.292705 2.271476 0.995557 3.536866 9.849093 0.492959 1.240936 -0.717729 -0.035667 0.017224 -0.007035 0.040228 -0.008727 0.002605 -0.004019 0.016601 -0.017611 -0.010768 -0.004954 0.015722 1.735341 1.941371 -0.232949 0.164455 1.743469 0.062448 1.521184 -0.000002 9 H 4.631577 -2.253220 13.907914 0.116691 1.102294 0.82131529E+01 0.79839766E+02 1.658400 1.597508 -0.915177 2.445189 0.998828 3.254187 8.591784 0.540741 1.165218 -0.737759 0.029449 0.015987 0.020958 0.039523 0.000175 0.012459 0.003033 0.019146 -0.016136 -0.012962 -0.005840 0.018802 1.658658 1.686739 0.231218 0.279839 1.652173 0.259145 1.637063 -0.000005 10 H 0.494803 6.598917 13.218789 0.105164 1.066622 0.76564309E+01 0.73036719E+02 1.615628 1.535581 -0.709978 2.532128 0.999902 3.193502 8.316436 0.555956 1.154916 -0.740376 0.031139 -0.013548 0.012554 0.036204 -0.003757 0.013139 0.008040 0.002628 -0.030774 -0.020678 0.006973 0.013706 1.638082 1.942702 -0.387505 0.155535 1.573888 -0.069336 1.397657 -0.000005 11 H -1.035437 5.495119 11.886286 0.098396 0.979316 0.71027322E+01 0.68601403E+02 1.703034 1.614171 -1.119281 2.338050 0.995282 3.769318 10.936205 0.460992 1.375640 -0.686943 0.008487 -0.032036 -0.012479 0.035413 -0.009690 0.002458 0.007128 -0.006347 -0.023045 -0.013612 -0.001326 0.014937 1.748147 1.462184 -0.141252 -0.026849 2.231891 0.276949 1.550366 0.000001 12 H 6.216412 -1.772135 9.814486 0.126497 1.111115 0.84870630E+01 0.83902405E+02 1.711841 1.658585 -1.274137 2.281194 0.995811 3.456167 9.465091 0.509729 1.215485 -0.723741 0.036849 0.007909 0.016302 0.041063 0.005799 0.005761 -0.000400 0.021893 -0.012345 -0.010896 -0.005062 0.015958 1.702473 2.038404 0.070745 0.230610 1.661133 0.049205 1.407883 -0.000003 13 H 2.546910 -0.459146 8.858271 0.110810 1.111892 0.84694489E+01 0.83572550E+02 1.712508 1.657394 -1.004795 2.400414 0.997850 3.404800 9.274988 0.510352 1.216263 -0.724597 -0.026874 0.025707 -0.005814 0.037641 -0.007387 0.004888 0.002419 0.014707 -0.039489 -0.015068 -0.002368 0.017436 1.714823 1.708692 -0.361801 0.063428 1.997995 -0.078051 1.437782 -0.000003 14 H -2.668798 8.380687 8.517398 0.106700 1.079038 0.79911377E+01 0.77832830E+02 1.695358 1.622409 -0.722237 2.532081 0.999716 3.336409 9.074466 0.509106 1.235217 -0.720710 -0.036446 -0.004380 -0.008449 0.037668 -0.003099 0.007921 0.003709 0.005185 -0.053384 -0.020511 0.006410 0.014101 1.715679 2.148695 0.268131 0.209174 1.524335 0.042855 1.474007 -0.000001 15 H -1.156288 6.634172 8.698902 0.104181 0.945722 0.68087300E+01 0.65385166E+02 1.693019 1.603276 -1.240042 2.288322 0.993511 3.823760 11.238072 0.450517 1.415733 -0.678744 -0.012784 -0.034208 -0.009148 0.037647 0.005828 0.006447 0.003252 -0.004274 -0.038797 -0.015146 0.000936 0.014210 1.741359 1.538783 0.264000 0.077258 2.256062 0.128343 1.429231 0.000001 16 H -1.536920 6.550729 2.157387 0.112787 1.111745 0.80759177E+01 0.79802616E+02 1.798856 1.683114 -1.087899 2.369075 0.997306 3.568735 10.160919 0.471210 1.315426 -0.701139 -0.024501 0.043686 -0.018765 0.053487 -0.010903 0.004542 -0.006101 0.005697 -0.023052 -0.010942 -0.006333 0.017275 1.831118 1.631718 -0.267195 0.093606 2.195837 -0.413911 1.665799 -0.000002 17 H 1.086010 3.854211 3.005880 0.102542 1.061810 0.72121038E+01 0.69362707E+02 1.753701 1.594567 -0.981807 2.417690 0.997591 3.525568 9.941914 0.481712 1.322071 -0.699417 0.043871 -0.030947 -0.001077 0.053699 -0.013124 -0.005725 -0.008125 0.008524 -0.032502 -0.019622 0.000405 0.019217 1.834419 2.358607 -0.601793 -0.012365 1.749262 -0.083619 1.395387 -0.000002 18 H -3.613837 5.999924 7.584793 0.117755 0.937752 0.62835447E+01 0.58545503E+02 1.634972 1.504374 -0.891335 2.474788 0.998976 3.379679 9.464831 0.486720 1.350636 -0.693787 0.044480 0.028800 0.017348 0.055757 0.011139 0.005702 0.007969 0.013363 0.002723 -0.014773 -0.002696 0.017469 1.709270 2.008346 0.530326 0.295522 1.620348 0.196972 1.499116 0.000002 19 H 3.769588 4.063937 5.273940 0.100919 1.110928 0.77244010E+01 0.76247648E+02 1.855829 1.686465 -1.314691 2.253901 0.994225 3.851643 11.326648 0.449390 1.380769 -0.685761 -0.015972 -0.029391 -0.040825 0.052779 0.007303 0.005669 0.010556 0.006279 0.030770 -0.014808 -0.003605 0.018413 1.942724 1.704009 0.270805 0.329489 1.799569 0.451505 2.324593 -0.000000 20 H 3.413162 6.486634 3.473658 0.112297 1.142045 0.81112539E+01 0.79037704E+02 1.746639 1.626326 -0.780508 2.520783 0.999697 3.224942 8.679528 0.514045 1.222809 -0.724910 -0.018190 0.033671 0.040172 0.055484 -0.010963 -0.000557 0.015813 0.012996 0.025941 -0.023183 0.003481 0.019702 1.780351 1.651649 -0.263417 -0.302271 1.659049 0.372454 2.030356 -0.000005 21 H 5.931131 4.478134 1.344309 0.110384 1.089042 0.78986757E+01 0.77773907E+02 1.785197 1.673387 -1.111478 2.359269 0.996565 3.599397 10.296679 0.467904 1.329444 -0.697894 0.045852 -0.030936 -0.014046 0.057067 -0.015946 -0.005123 0.001955 0.018947 -0.013606 -0.016343 -0.005583 0.021926 1.818942 2.141658 -0.358763 -0.205186 1.674917 0.178331 1.640252 -0.000002 22 H 6.339316 -0.488981 2.603030 0.125080 1.129669 0.88182604E+01 0.88293506E+02 1.752477 1.708247 -1.292706 2.271475 0.995557 3.536868 9.849100 0.492959 1.240936 -0.717729 0.035667 -0.017224 0.007035 0.040228 -0.008727 0.002605 -0.004019 0.016601 -0.017610 -0.010768 -0.004954 0.015722 1.735342 1.941372 -0.232949 0.164455 1.743470 0.062448 1.521185 -0.000002 23 H -1.788438 10.406040 0.848493 0.116691 1.102294 0.82131578E+01 0.79839854E+02 1.658403 1.597511 -0.915178 2.445189 0.998828 3.254185 8.591791 0.540739 1.165222 -0.737758 -0.029449 -0.015987 -0.020958 0.039523 0.000175 0.012460 0.003033 0.019146 -0.016135 -0.012962 -0.005840 0.018802 1.658662 1.686742 0.231219 0.279840 1.652176 0.259146 1.637067 -0.000005 24 H 2.348336 1.553903 1.537618 0.105163 1.066623 0.76564368E+01 0.73036793E+02 1.615629 1.535582 -0.709978 2.532128 0.999902 3.193503 8.316441 0.555956 1.154917 -0.740376 -0.031139 0.013548 -0.012554 0.036204 -0.003757 0.013139 0.008040 0.002628 -0.030774 -0.020678 0.006973 0.013706 1.638084 1.942704 -0.387506 0.155535 1.573889 -0.069336 1.397658 -0.000004 25 H 3.878576 2.657701 2.870121 0.098395 0.979317 0.71027337E+01 0.68601424E+02 1.703035 1.614172 -1.119282 2.338050 0.995282 3.769319 10.936210 0.460992 1.375641 -0.686943 -0.008487 0.032036 0.012479 0.035413 -0.009690 0.002458 0.007128 -0.006347 -0.023045 -0.013612 -0.001326 0.014937 1.748148 1.462185 -0.141252 -0.026849 2.231892 0.276949 1.550366 0.000001 26 H -3.373273 9.924955 4.941921 0.126497 1.111114 0.84870576E+01 0.83902340E+02 1.711841 1.658585 -1.274136 2.281194 0.995811 3.456166 9.465088 0.509729 1.215485 -0.723741 -0.036849 -0.007909 -0.016302 0.041063 0.005799 0.005761 -0.000400 0.021893 -0.012345 -0.010896 -0.005062 0.015958 1.702473 2.038403 0.070745 0.230609 1.661133 0.049205 1.407882 -0.000004 27 H 0.296229 8.611966 5.898136 0.110811 1.111891 0.84694368E+01 0.83572399E+02 1.712506 1.657392 -1.004794 2.400415 0.997850 3.404798 9.274980 0.510353 1.216263 -0.724597 0.026874 -0.025707 0.005814 0.037641 -0.007387 0.004888 0.002419 0.014707 -0.039489 -0.015068 -0.002368 0.017436 1.714822 1.708690 -0.361801 0.063428 1.997993 -0.078051 1.437781 -0.000003 28 H 5.511937 -0.227867 6.239009 0.106700 1.079038 0.79911365E+01 0.77832813E+02 1.695358 1.622409 -0.722238 2.532081 0.999716 3.336409 9.074465 0.509107 1.235217 -0.720710 0.036446 0.004380 0.008449 0.037668 -0.003099 0.007921 0.003709 0.005185 -0.053384 -0.020511 0.006410 0.014101 1.715678 2.148694 0.268131 0.209174 1.524334 0.042855 1.474006 -0.000001 29 H 3.999427 1.518648 6.057505 0.104181 0.945722 0.68087300E+01 0.65385166E+02 1.693019 1.603276 -1.240043 2.288322 0.993511 3.823760 11.238072 0.450517 1.415733 -0.678744 0.012784 0.034208 0.009148 0.037647 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9.357038 -0.018776 36.058705 0.45047444E+03 0.10625680E+05 9.509210 7.085003 -0.033435 1.997808 0.999255 27.303838 77.204224 0.621410 0.417870 -1.069225 -0.010277 -0.041099 -0.002289 0.042426 -0.003876 0.012469 -0.003525 0.011649 0.032118 -0.012354 -0.007547 0.019901 11.397253 9.448428 1.846033 1.594862 19.103949 1.157710 5.639382 -0.000001 47 C 3.152399 -1.155208 8.968944 -0.088112 28.572307 0.42787497E+03 0.10070579E+05 8.254828 7.029906 -0.100746 1.947384 0.999397 29.294271 85.680031 0.600835 0.433125 -1.048423 0.010472 -0.017106 -0.004428 0.020540 -0.024004 -0.007312 -0.007479 0.027864 0.047905 -0.037656 0.016100 0.021556 8.799178 8.693045 1.524310 1.309837 12.337694 0.648704 5.366795 -0.000001 48 C -1.785599 8.556827 8.750549 -0.084394 28.413313 0.41711221E+03 0.97537462E+04 8.208942 6.921468 -0.000474 1.987739 0.998711 28.879741 84.160362 0.608153 0.430700 -1.050024 0.021953 0.005753 0.003542 0.022969 -0.004050 0.004253 0.002810 0.036679 -0.029852 -0.015761 -0.008450 0.024211 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5.167926 4.932725 1.617302 0.158424 23.800894 0.30579701E+03 0.66363874E+04 7.365081 5.962289 0.051366 2.040555 0.999535 25.549000 72.422778 0.647416 0.435937 -1.043763 -0.030116 0.017435 0.030053 0.045980 0.003516 -0.023207 -0.018165 -0.050346 -0.097728 -0.048917 0.001746 0.047170 8.094742 9.166483 -2.040099 0.975300 5.717492 1.426852 9.400250 -0.000002 58 C 5.271155 1.200027 2.861267 -0.025660 36.004525 0.44728260E+03 0.10551495E+05 9.527237 7.079432 -0.064005 1.988809 0.999077 27.480051 78.185773 0.617914 0.420190 -1.065738 -0.027003 -0.026954 -0.030401 0.048784 -0.002842 -0.004761 -0.000366 0.000331 -0.024111 -0.009795 0.002177 0.007618 11.409077 10.826188 1.815734 3.961740 13.687655 4.952499 9.713389 -0.000000 59 C 5.526575 -0.085067 2.403819 -0.116620 33.178366 0.44991369E+03 0.10758998E+05 9.235642 7.282582 -0.239810 1.897680 0.999128 30.254019 90.172775 0.579416 0.442052 -1.039608 -0.017398 0.013107 -0.004789 0.022303 -0.011050 -0.023058 -0.036861 0.042368 0.035552 -0.055937 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-0.001277 -0.008682 -0.027265 -0.106582 -0.040143 -0.026778 0.066920 8.318964 8.220920 -3.578865 0.460564 11.386748 0.249069 5.349224 -0.000005 101 O 3.378142 -0.030712 14.127784 -0.579185 29.894870 0.49307561E+03 0.11595928E+05 7.572413 6.842761 0.708678 2.277064 0.996661 27.572865 71.610462 0.731364 0.356107 -1.141667 -0.020982 -0.015034 -0.008134 0.027064 0.066346 -0.009630 -0.001745 -0.006763 0.157406 -0.092897 0.036381 0.056516 7.976224 6.441855 1.685294 1.226510 9.885371 2.034178 7.601446 -0.000005 102 O 1.121602 5.490011 9.072239 -0.624065 41.798304 0.65573625E+03 0.16558988E+05 9.553015 7.969677 0.317587 2.133644 0.995280 29.013700 78.058274 0.667756 0.363231 -1.136135 -0.016156 0.038162 0.027666 0.049828 0.047993 -0.036848 0.019398 -0.079886 0.118368 -0.095036 0.042375 0.052662 10.519452 8.481579 0.346722 0.469382 15.399029 3.395114 7.677749 -0.000004 103 O 2.543097 6.973911 9.867609 -0.504780 33.128885 0.45920782E+03 0.10598294E+05 8.145671 6.555526 0.400826 2.203243 0.997350 26.212180 67.217156 0.756210 0.350943 -1.147003 0.003481 -0.004563 0.002271 0.006173 0.005121 0.019299 -0.014288 0.103594 -0.000201 -0.056377 -0.001845 0.058222 9.313324 15.139920 -2.522005 2.728981 7.095858 -0.226007 5.704193 -0.000006 104 O 5.953508 0.710159 10.267508 -0.584305 32.766921 0.51596455E+03 0.12264738E+05 8.033987 6.933652 0.437123 2.175584 0.998721 27.905412 72.709479 0.737449 0.349410 -1.147839 -0.026217 0.007501 -0.022191 0.035157 0.030514 0.019099 0.039533 0.042612 0.015307 -0.054730 -0.005585 0.060314 8.826137 9.045801 3.366620 2.897274 10.111299 2.306248 7.321311 -0.000008 105 O 4.340124 1.461717 8.970420 -0.599470 32.705036 0.56863087E+03 0.13844262E+05 8.012418 7.368301 0.751697 2.271646 0.997512 28.457216 74.954902 0.702637 0.358043 -1.141255 0.014058 -0.023392 0.010549 0.029259 -0.050827 -0.051137 -0.035340 -0.007664 0.120198 -0.098452 0.029318 0.069134 8.381057 6.366783 -0.856648 1.251584 11.331090 -1.524587 7.445298 -0.000006 106 O 6.017509 3.034862 4.158355 -0.608030 44.304938 0.69554197E+03 0.17850033E+05 10.041699 8.292225 0.044990 2.045188 0.994556 29.226216 79.633326 0.643784 0.370723 -1.128758 -0.001618 -0.026392 -0.016567 0.031203 -0.000301 -0.069041 -0.009546 -0.093460 0.058121 -0.097474 0.034697 0.062777 11.360392 8.120405 0.541644 0.528654 17.021384 3.937834 8.939385 0.000000 107 O 7.361485 1.299916 3.978327 -0.535822 31.560487 0.47013308E+03 0.10906485E+05 7.809948 6.597795 0.503589 2.221843 0.998189 26.733100 68.566849 0.760386 0.347223 -1.150900 -0.007122 0.017606 -0.002313 0.019132 -0.013951 0.030043 -0.019615 0.107010 -0.065144 -0.054543 -0.022399 0.076942 8.590808 12.862222 0.014368 3.311026 6.493800 0.553548 6.416401 -0.000005 108 O 1.439125 8.328175 1.559752 -0.558527 31.108050 0.49747743E+03 0.11727449E+05 7.749943 6.815744 0.403573 2.174973 0.998249 27.445509 71.404242 0.741979 0.350174 -1.146279 -0.037546 -0.003536 -0.018178 0.041865 -0.046839 -0.001277 -0.008682 -0.027265 -0.106581 -0.040143 -0.026778 0.066920 8.318964 8.220921 -3.578866 0.460564 11.386748 0.249069 5.349224 -0.000005 109 O -0.535003 8.183532 0.628623 -0.579185 29.894865 0.49307551E+03 0.11595926E+05 7.572412 6.842760 0.708679 2.277064 0.996661 27.572863 71.610453 0.731364 0.356107 -1.141667 0.020982 0.015034 0.008134 0.027064 0.066346 -0.009630 -0.001745 -0.006763 0.157406 -0.092897 0.036381 0.056516 7.976222 6.441854 1.685294 1.226509 9.885369 2.034177 7.601444 -0.000004 110 O 1.721537 2.662809 5.684168 -0.624066 41.798306 0.65573633E+03 0.16558990E+05 9.553015 7.969677 0.317587 2.133644 0.995280 29.013701 78.058278 0.667756 0.363232 -1.136135 0.016157 -0.038162 -0.027666 0.049828 0.047993 -0.036848 0.019398 -0.079886 0.118368 -0.095036 0.042375 0.052662 10.519452 8.481580 0.346724 0.469384 15.399028 3.395114 7.677749 -0.000004 111 O 0.300042 1.178909 4.888798 -0.504780 33.128889 0.45920786E+03 0.10598295E+05 8.145671 6.555527 0.400826 2.203242 0.997350 26.212181 67.217159 0.756210 0.350943 -1.147003 -0.003481 0.004563 -0.002271 0.006173 0.005121 0.019299 -0.014288 0.103594 -0.000201 -0.056377 -0.001845 0.058222 9.313324 15.139922 -2.522006 2.728981 7.095858 -0.226007 5.704193 -0.000006 112 O -3.110369 7.442661 4.488899 -0.584305 32.766920 0.51596452E+03 0.12264737E+05 8.033987 6.933652 0.437124 2.175584 0.998721 27.905409 72.709473 0.737449 0.349410 -1.147839 0.026217 -0.007501 0.022191 0.035157 0.030514 0.019099 0.039533 0.042612 0.015306 -0.054730 -0.005585 0.060314 8.826138 9.045802 3.366620 2.897274 10.111300 2.306248 7.321311 -0.000008 113 O -1.496985 6.691103 5.785987 -0.599470 32.705042 0.56863100E+03 0.13844266E+05 8.012419 7.368302 0.751697 2.271646 0.997512 28.457219 74.954913 0.702637 0.358043 -1.141255 -0.014058 0.023392 -0.010549 0.029259 -0.050827 -0.051137 -0.035340 -0.007664 0.120198 -0.098452 0.029318 0.069134 8.381058 6.366783 -0.856648 1.251584 11.331091 -1.524587 7.445299 -0.000006 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -0.000240 The total net atomic charge of the unit cell is 0.000007 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= 20542 The rms potential error without charges in kcal/mol is= 6.48916 The rms potential error with partial charges in kcal/mol is= 0.70299 The RRMSE value at monopole order= 0.10833 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.69698 The RRMSE value at monopole order with cloud penetration is= 0.10741 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.43748 The RRMSE value at dipole order= 0.06742 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.42620 The RRMSE value at dipole order with cloud penetration= 0.06568 ****************************************************** 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.