268 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 8.985000 0.000000 0.000000 }, { 0.000000 19.114000 0.000000 }, { -4.492388 -0.828784 19.465857 }] Zn 1.595966 7.289848 8.818033 0.794366 Zn 8.319667 17.368874 1.131745 0.788259 Zn 6.088477 1.438368 10.647824 0.794525 Zn 3.827266 10.473342 18.334112 0.788540 Zn 2.896646 10.995368 10.647824 0.794366 Zn -3.827055 0.916342 18.334112 0.788259 Zn -1.595865 16.846848 8.818033 0.794525 Zn 0.665346 7.811874 1.131745 0.788540 H 5.051412 14.921712 7.825275 0.129359 H 5.364083 12.782389 6.669003 0.146470 H -0.077226 14.203269 7.774663 0.117075 H -0.034103 11.863700 6.922059 0.132971 H -1.402520 11.149390 6.684575 0.130334 H 1.298361 11.073887 4.866464 0.137222 H 0.324381 10.400540 3.846453 0.131966 H 1.735942 9.826821 6.996029 0.120495 H -1.027844 7.074229 6.910379 0.117083 H 7.566297 8.543623 4.991046 0.146547 H 0.825743 12.847541 3.791949 0.136995 H 0.709845 13.467333 5.216850 0.125106 H 7.026300 14.938701 5.271354 0.114900 H 6.619271 16.785766 3.729658 0.133006 H 0.466334 14.560134 2.176283 0.119293 H 6.390159 12.231667 4.609515 0.123562 H 6.807959 10.752709 4.329207 0.138183 H 5.381131 13.131609 2.507202 0.138436 H 5.848337 13.022964 0.120688 0.120816 H -0.362084 10.934597 1.942693 0.110371 H 4.381998 18.831129 2.289185 0.122319 H -2.429483 7.000519 10.527135 0.109707 H 0.558934 12.920504 11.640582 0.129410 H 0.871619 15.059827 12.796854 0.145609 H 4.415296 13.638947 11.691194 0.117520 H 4.458429 15.978516 12.543798 0.132662 H 3.090015 16.692826 12.781282 0.131572 H -3.194083 16.768329 14.599393 0.137687 H 4.816948 17.441676 15.619404 0.132234 H -2.756526 18.015395 12.469828 0.120302 H 3.464688 1.653987 12.555478 0.117352 H 3.073852 0.184593 14.474811 0.146447 H 5.318312 14.994675 15.673908 0.137024 H 5.202397 14.374883 14.249007 0.124394 H 2.533852 12.903515 14.194503 0.114680 H 2.126840 11.056450 15.736199 0.132464 H -4.026079 13.282082 17.289574 0.119122 H 1.897717 15.610549 14.856342 0.123921 H 2.315522 17.089507 15.136650 0.138654 H 0.888714 14.710607 16.958655 0.136814 H 1.355948 14.819252 19.345169 0.120754 H 4.130505 16.907619 17.523164 0.111014 H -0.110417 9.011087 17.176672 0.121575 H 2.063007 1.727697 8.938722 0.109420 H -0.558800 3.363504 11.640582 0.129359 H -0.871471 5.502827 12.796854 0.146470 H 4.569838 4.081947 11.691194 0.117075 H 4.526715 6.421516 12.543798 0.132971 H 5.895132 7.135826 12.781282 0.130334 H 3.194252 7.211329 14.599393 0.137222 H 4.168231 7.884676 15.619404 0.131966 H 2.756670 8.458395 12.469828 0.120495 H 5.520456 11.210987 12.555478 0.117083 H -3.073685 9.741593 14.474811 0.146547 H 3.666869 5.437675 15.673908 0.136995 H 3.782767 4.817883 14.249007 0.125106 H -2.533688 3.346515 14.194503 0.114900 H -2.126659 1.499450 15.736199 0.133006 H 4.026278 3.725082 17.289574 0.119293 H -1.897547 6.053549 14.856342 0.123562 H -2.315347 7.532507 15.136650 0.138183 H -0.888519 5.153607 16.958655 0.138436 H -1.355725 5.262252 19.345169 0.120816 H 4.854696 7.350619 17.523164 0.110371 H 0.110614 -0.545913 17.176672 0.122319 H -2.062905 11.284697 8.938722 0.109707 H 3.933678 5.364712 7.825275 0.129410 H 3.620993 3.225389 6.669003 0.145609 H 0.077316 4.646269 7.774663 0.117520 H 0.034183 2.306700 6.922059 0.132662 H 1.402597 1.592390 6.684575 0.131572 H 7.686695 1.516887 4.866464 0.137688 H -0.324336 0.843540 3.846453 0.132234 H 7.249138 0.269821 6.996029 0.120302 H 1.027924 16.631229 6.910379 0.117352 H 1.418760 18.100623 4.991046 0.146447 H -0.825700 3.290541 3.791949 0.137024 H -0.709785 3.910333 5.216850 0.124394 H 1.958760 5.381701 5.271354 0.114680 H 2.365772 7.228766 3.729658 0.132465 H -0.466309 5.003134 2.176283 0.119122 H 2.594895 2.674667 4.609515 0.123921 H 2.177090 1.195709 4.329207 0.138654 H 3.603898 3.574609 2.507202 0.136814 H 3.136664 3.465964 0.120688 0.120754 H 0.362107 1.377597 1.942693 0.111014 H 4.603029 9.274129 2.289185 0.121575 H 2.429605 16.557519 10.527135 0.109420 C 5.869046 14.508199 7.660983 -0.018861 C 6.030772 13.329522 7.017052 -0.123947 C -0.992799 14.127195 7.631005 0.086349 C -0.883188 11.936944 6.458771 -0.200674 C -0.602865 11.908096 4.936541 0.122383 C 0.398961 10.728775 4.756677 -0.181691 C 1.000069 9.319854 6.737133 0.105404 C -0.513904 7.815992 6.682629 -0.052490 C -0.742129 8.627516 5.624465 -0.104175 C 0.192305 13.145798 4.463521 -0.184615 C 7.459373 15.085902 4.462742 -0.130850 C 7.241931 16.104612 3.611306 -0.028357 C -0.189568 14.885471 2.750526 0.097842 C 7.070321 11.677811 4.194892 -0.167234 C 6.087350 12.680439 2.105038 -0.112950 C 6.350603 12.616030 0.789535 -0.045002 C 7.878058 11.468906 1.783851 0.107684 C 2.066557 18.087011 1.270342 0.576946 C 3.331641 18.588466 0.581250 -0.055958 C -1.113134 17.952539 18.659971 -0.051684 C 4.432308 18.939257 1.365725 -0.156412 C -2.212904 17.580005 17.712762 0.626571 C -0.072714 7.819820 11.171845 0.619122 C -1.154513 8.520846 10.374523 -0.047974 C -2.352214 7.868739 10.202445 -0.160482 C -1.038609 9.850659 9.892938 -0.058052 C 0.248942 10.607065 9.949778 0.575374 C 1.376570 13.334017 11.804874 -0.021296 C 1.538304 14.512694 12.448805 -0.122610 C 3.499726 13.715021 11.834852 0.084880 C 3.609349 15.905272 13.007086 -0.201688 C 3.889690 15.934120 14.529316 0.125834 C 4.891519 17.113441 14.709180 -0.184307 C 5.492604 18.522362 12.728724 0.104978 C 3.978632 0.912224 12.783228 -0.055737 C 3.750419 0.100700 13.841392 -0.103145 C 4.684865 14.696418 15.002336 -0.184068 C 2.966933 12.756314 15.003115 -0.131886 C 2.749501 11.737604 15.854551 -0.027049 C 4.303013 12.956745 16.715331 0.097980 C 2.577884 16.164405 15.270965 -0.169153 C 1.594937 15.161777 17.360819 -0.109914 C 1.858205 15.226186 18.676322 -0.046558 C 3.385650 16.373310 17.682006 0.106228 C -2.425845 9.755205 18.195515 0.577950 C -1.160753 9.253750 18.884607 -0.056889 C 3.379263 9.889677 0.805886 -0.050814 C -0.060095 8.902959 18.100132 -0.154918 C 2.279505 10.262211 1.753095 0.627166 C 4.419769 0.908396 8.294012 0.618301 C 3.337980 0.207370 9.091334 -0.048868 C 2.140280 0.859477 9.263412 -0.160102 C 3.453889 17.991557 9.572919 -0.057052 C 4.741439 17.235151 9.516079 0.575034 C -1.376434 3.777017 11.804874 -0.018861 C -1.538160 4.955694 12.448805 -0.123947 C 5.485411 4.158021 11.834852 0.086349 C 5.375800 6.348272 13.007086 -0.200674 C 5.095477 6.377120 14.529316 0.122383 C 4.093651 7.556441 14.709180 -0.181691 C 3.492543 8.965362 12.728724 0.105404 C 5.006516 10.469224 12.783228 -0.052490 C 5.234741 9.657700 13.841392 -0.104175 C 4.300307 5.139418 15.002336 -0.184615 C -2.966761 3.199314 15.003115 -0.130850 C -2.749319 2.180604 15.854551 -0.028357 C 4.682180 3.399745 16.715331 0.097842 C -2.577709 6.607405 15.270965 -0.167234 C -1.594738 5.604777 17.360819 -0.112950 C -1.857991 5.669186 18.676322 -0.045002 C -3.385446 6.816310 17.682006 0.107684 C 2.426055 0.198205 18.195515 0.576946 C 1.160971 -0.303250 18.884607 -0.055958 C 5.605746 0.332677 0.805886 -0.051684 C 0.060304 -0.654041 18.100132 -0.156413 C 6.705516 0.705211 1.753095 0.626571 C 4.565326 10.465396 8.294012 0.619122 C 5.647125 9.764370 9.091334 -0.047974 C -2.140174 10.416477 9.263412 -0.160482 C 5.531221 8.434557 9.572919 -0.058052 C 4.243670 7.678151 9.516079 0.575374 C 3.116042 4.951199 7.660983 -0.021296 C 2.954308 3.772522 7.017052 -0.122610 C 0.992886 4.570195 7.631005 0.084880 C 0.883263 2.379944 6.458771 -0.201688 C 0.602922 2.351096 4.936541 0.125834 C -0.398907 1.171775 4.756677 -0.184307 C -0.999992 -0.237146 6.737133 0.104978 C 0.513980 17.372992 6.682629 -0.055738 C 0.742193 18.184516 5.624465 -0.103145 C -0.192253 3.588798 4.463521 -0.184068 C 1.525679 5.528902 4.462742 -0.131887 C 1.743111 6.547612 3.611306 -0.027049 C 0.189599 5.328471 2.750526 0.097980 C 1.914728 2.120811 4.194892 -0.169153 C 2.897675 3.123439 2.105038 -0.109914 C 2.634407 3.059030 0.789535 -0.046558 C 1.106962 1.911906 1.783851 0.106228 C 6.918457 8.530011 1.270342 0.577950 C 5.653365 9.031466 0.581250 -0.056889 C 1.113349 8.395539 18.659971 -0.050814 C 4.552707 9.382257 1.365725 -0.154918 C 2.213107 8.023005 17.712762 0.627166 C 0.072843 17.376820 11.171845 0.618301 C 1.154632 18.077846 10.374523 -0.048868 C 2.352332 17.425739 10.202445 -0.160102 C 1.038723 0.293659 9.892938 -0.057052 C -0.248827 1.050065 9.949778 0.575034 N 7.091008 15.002647 8.034338 -0.267605 N -1.586711 13.109109 6.986296 0.076897 N 0.589458 8.251554 7.361598 -0.271812 N 0.222861 9.596568 5.670015 0.081314 N -0.539976 14.297359 3.903683 0.070575 N 8.096398 15.976590 2.532897 -0.271159 N 7.476422 11.858128 0.588258 -0.278771 N 7.057733 11.950025 2.739625 0.070767 N 2.598528 12.839569 11.431519 -0.264828 N 2.905821 14.733107 12.479561 0.077535 N 5.081986 0.476662 12.104259 -0.269270 N 4.715407 18.245648 13.795842 0.082002 N 3.952591 13.544857 15.562174 0.070628 N 3.603981 11.865626 16.932960 -0.271473 N 2.984027 15.984088 18.877599 -0.277731 N 2.565314 15.892191 16.726232 0.070970 N -2.598396 3.282569 11.431519 -0.267605 N -2.905677 5.176107 12.479561 0.076897 N 3.903154 10.033662 12.104259 -0.271812 N 4.269751 8.688648 13.795842 0.081314 N 5.032588 3.987857 15.562174 0.070575 N -3.603786 2.308626 16.932960 -0.271159 N -2.983810 6.427088 18.877599 -0.278771 N -2.565121 6.335191 16.726232 0.070767 N 1.894084 5.445647 8.034338 -0.264828 N 1.586791 3.552109 6.986296 0.077535 N -0.589374 17.808554 7.361598 -0.269270 N -0.222795 0.039568 5.670015 0.082002 N 0.540021 4.740359 3.903683 0.070628 N 0.888631 6.419590 2.532897 -0.271473 N 1.508585 2.301128 0.588258 -0.277731 N 1.927298 2.393025 2.739625 0.070970 O 2.045899 17.962413 2.490851 -0.592072 O 1.095274 17.852434 0.494822 -0.556634 O -2.178764 16.478827 17.179008 -0.575838 O -3.075465 -0.635820 17.420774 -0.594310 O 0.751207 7.085903 10.541930 -0.598261 O -0.133805 7.893892 12.395079 -0.585261 O 1.212137 10.035927 10.569571 -0.555146 O 0.341484 11.700389 9.410963 -0.574253 O -2.446518 9.879803 16.975006 -0.592431 O -3.397119 9.989782 18.971035 -0.557326 O 2.313651 11.363389 2.286849 -0.576900 O 1.416946 9.364036 2.045083 -0.594827 O 5.243697 1.642313 8.923927 -0.597726 O 4.358664 0.834324 7.070778 -0.585247 O 5.704628 17.806289 8.896286 -0.554350 O 4.833988 16.141827 10.054894 -0.574558 O 2.446713 0.322803 16.975006 -0.592072 O 3.397338 0.432782 18.971035 -0.556634 O 6.671376 1.806389 2.286849 -0.575838 O 7.568077 18.921036 2.045083 -0.594310 O 3.741405 11.199313 8.923927 -0.598261 O 4.626417 10.391324 7.070778 -0.585261 O 3.280475 8.249289 8.896286 -0.555146 O 4.151128 6.584827 10.054894 -0.574253 O 6.939130 8.405413 2.490851 -0.592431 O 7.889731 8.295434 0.494822 -0.557326 O 2.178961 6.921827 17.179008 -0.576900 O 3.075666 8.921180 17.420774 -0.594827 O -0.751085 16.642903 10.541930 -0.597726 O 0.133948 17.450892 12.395079 -0.585247 O -1.212016 0.478927 10.569571 -0.554350 O -0.341376 2.143389 9.410963 -0.574558 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 1.595966 7.289848 8.818033 0.794366 98.549125 0.20071948E+04 0.65018462E+05 17.392091 14.647125 0.367294 1.962851 0.997103 47.982374 132.266940 0.471751 0.400817 -1.143041 0.035755 0.025703 0.091757 0.101776 0.039186 -0.007907 -0.014750 0.017599 -0.055621 -0.034249 -0.018528 0.052778 20.282039 20.094307 -1.777908 1.583542 19.668968 3.510084 21.082842 -0.000000 2 Zn 8.319667 17.368874 1.131745 0.788259 92.474739 0.19441395E+04 0.62486692E+05 16.631715 14.379736 0.400173 1.974020 0.997022 47.877334 131.541358 0.477794 0.398846 -1.144244 0.036696 0.088383 0.019050 0.097576 -0.008503 -0.035884 0.014301 0.025630 -0.037536 -0.037813 -0.008910 0.046724 18.363272 16.631134 1.827313 0.650675 18.881018 -2.418726 19.577663 -0.000004 3 Zn 6.088477 1.438368 10.647824 0.794525 98.483522 0.20052376E+04 0.64935582E+05 17.381273 14.636891 0.364015 1.962148 0.997049 47.965016 132.175054 0.472091 0.400648 -1.143226 0.035318 -0.024650 -0.091392 0.101032 -0.039160 0.008040 -0.014286 0.017255 -0.054515 -0.033890 -0.018593 0.052483 20.270799 20.078092 1.774843 -1.580178 19.666286 3.516135 21.068018 -0.000000 4 Zn 3.827266 10.473342 18.334112 0.788540 92.426614 0.19426679E+04 0.62426119E+05 16.624255 14.372629 0.403094 1.974887 0.996992 47.864036 131.480840 0.478006 0.398754 -1.144337 0.036128 -0.088613 -0.018795 0.097523 0.008090 0.036044 0.014019 0.024444 -0.038022 -0.038127 -0.008154 0.046281 18.355684 16.623852 -1.825136 -0.651233 18.872738 -2.416459 19.570462 -0.000004 5 Zn 2.896646 10.995368 10.647824 0.794366 98.549125 0.20071948E+04 0.65018463E+05 17.392091 14.647125 0.367294 1.962851 0.997103 47.982374 132.266940 0.471751 0.400817 -1.143041 -0.035755 -0.025703 -0.091757 0.101776 0.039186 -0.007907 -0.014750 0.017599 -0.055620 -0.034249 -0.018528 0.052777 20.282039 20.094307 -1.777908 1.583541 19.668968 3.510084 21.082842 -0.000000 6 Zn -3.827055 0.916342 18.334112 0.788259 92.474735 0.19441394E+04 0.62486687E+05 16.631714 14.379736 0.400173 1.974020 0.997022 47.877333 131.541351 0.477794 0.398846 -1.144244 -0.036696 -0.088383 -0.019050 0.097576 -0.008503 -0.035884 0.014301 0.025630 -0.037536 -0.037813 -0.008910 0.046723 18.363271 16.631134 1.827312 0.650675 18.881017 -2.418726 19.577662 -0.000004 7 Zn -1.595865 16.846848 8.818033 0.794525 98.483522 0.20052376E+04 0.64935581E+05 17.381273 14.636891 0.364015 1.962148 0.997049 47.965016 132.175054 0.472091 0.400648 -1.143226 -0.035318 0.024650 0.091392 0.101032 -0.039160 0.008040 -0.014286 0.017255 -0.054515 -0.033890 -0.018593 0.052483 20.270799 20.078092 1.774842 -1.580179 19.666286 3.516135 21.068018 -0.000000 8 Zn 0.665346 7.811874 1.131745 0.788540 92.426618 0.19426680E+04 0.62426124E+05 16.624255 14.372629 0.403094 1.974887 0.996992 47.864037 131.480845 0.478006 0.398754 -1.144337 -0.036128 0.088613 0.018795 0.097523 0.008090 0.036044 0.014019 0.024444 -0.038022 -0.038127 -0.008154 0.046281 18.355685 16.623852 -1.825136 -0.651233 18.872739 -2.416459 19.570464 -0.000004 9 H 5.051412 14.921712 7.825275 0.129359 1.080850 0.74137378E+01 0.70811216E+02 1.691072 1.557370 -0.915211 2.459864 0.999030 3.222687 8.657317 0.522714 1.226810 -0.722518 -0.045379 0.016643 0.010428 0.049447 -0.001092 0.005183 0.007128 0.020245 -0.066149 -0.024692 0.002928 0.021764 1.759865 2.116587 -0.489520 -0.293955 1.701443 0.235944 1.461566 0.000002 10 H 5.364083 12.782389 6.669003 0.146470 1.087166 0.78577182E+01 0.76800794E+02 1.743736 1.640759 -1.103660 2.372247 0.997603 3.405870 9.515848 0.487767 1.284767 -0.708185 -0.039353 -0.021841 -0.006552 0.045482 -0.007507 0.003581 0.013119 0.024301 -0.033415 -0.023578 0.003726 0.019852 1.774331 1.898370 0.443415 0.133308 1.851956 0.176802 1.572666 0.000001 11 H -0.077226 14.203269 7.774663 0.117075 1.070903 0.78445745E+01 0.76167996E+02 1.697518 1.619342 -0.810891 2.506117 0.999682 3.278297 8.946770 0.503227 1.253542 -0.716973 0.053169 0.004723 0.020685 0.057246 0.000905 0.006428 0.015200 0.021383 -0.051745 -0.027189 0.006100 0.021090 1.705797 2.116364 0.106288 0.195857 1.536018 0.041445 1.465008 0.000001 12 H -0.034103 11.863700 6.922059 0.132971 1.072359 0.86294356E+01 0.87510238E+02 1.822202 1.786487 -1.343096 2.249059 0.992944 3.825648 11.376018 0.435493 1.386911 -0.685496 0.031251 -0.001713 0.016980 0.035607 0.000241 0.001754 0.004810 0.017264 -0.024102 -0.011499 -0.001323 0.012822 1.854740 1.978496 -0.211239 0.295946 1.687772 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-0.002128 0.004353 -0.007536 0.000975 0.006560 1.803179 1.431677 -0.073803 0.010236 1.535978 0.222413 2.441883 0.000000 16 H 1.735942 9.826821 6.996029 0.120495 0.995683 0.71326683E+01 0.68930542E+02 1.724481 1.622111 -1.231147 2.310447 0.995157 3.617158 10.481641 0.458148 1.383377 -0.686304 0.043094 0.023162 0.023310 0.054193 0.008888 0.012718 -0.006906 -0.001641 0.005845 -0.019360 0.006387 0.012973 1.762566 2.120900 0.341901 0.384059 1.597822 0.117034 1.568975 0.000001 17 H -1.027844 7.074229 6.910379 0.117083 1.055195 0.75019177E+01 0.71775474E+02 1.657535 1.564280 -0.757931 2.525829 0.999791 3.215411 8.609769 0.523377 1.223173 -0.723962 -0.032582 -0.032259 0.011187 0.047195 0.019028 0.014265 -0.011300 0.005390 -0.004921 -0.029835 0.009008 0.020828 1.688445 1.564472 0.341254 -0.151976 2.053938 -0.215284 1.446925 0.000000 18 H 7.566297 8.543623 4.991046 0.146547 1.046806 0.74358786E+01 0.71875822E+02 1.724204 1.614365 -1.031991 2.410370 0.998349 3.350715 9.392407 0.482118 1.314324 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1.870888 1.731205 -1.513178 2.142212 0.995464 3.985266 11.612403 0.465252 1.305997 -0.699574 -0.020746 0.008921 0.031301 0.038597 -0.021472 -0.010624 0.000051 -0.012713 0.001649 -0.025521 0.001533 0.023988 1.926372 1.564984 0.094888 -0.479937 1.625837 -0.292908 2.588296 0.000000 22 H 6.619271 16.785766 3.729658 0.133006 0.997658 0.69773890E+01 0.65675592E+02 1.610423 1.519422 -0.785571 2.525191 0.999763 3.120157 8.335344 0.524445 1.240781 -0.720090 -0.033717 0.035938 0.011480 0.050598 -0.017285 -0.014351 -0.002041 0.003038 0.007957 -0.023827 0.002391 0.021435 1.634100 1.625475 -0.465606 -0.018284 1.941109 0.008079 1.335716 -0.000001 23 H 0.466334 14.560134 2.176283 0.119293 1.069297 0.78669039E+01 0.76146616E+02 1.676683 1.607336 -0.771445 2.527713 0.999730 3.191208 8.587293 0.513829 1.231518 -0.722923 0.039752 -0.013903 -0.038680 0.057181 -0.011711 -0.016308 -0.005330 0.004595 0.021372 -0.023108 0.002929 0.020178 1.666606 1.719746 -0.206677 -0.403397 1.559980 0.139086 1.720092 -0.000002 24 H 6.390159 12.231667 4.609515 0.123562 1.053402 0.82707211E+01 0.82551210E+02 1.770635 1.726070 -1.059010 2.380461 0.995648 3.656593 10.603382 0.454277 1.350843 -0.693670 -0.023865 0.012015 0.016544 0.031427 -0.004668 0.001095 -0.001425 0.015049 0.012789 -0.011062 0.003661 0.007401 1.789966 1.711637 -0.275806 -0.239141 1.733516 0.282103 1.924745 -0.000000 25 H 6.807959 10.752709 4.329207 0.138183 0.963599 0.74182004E+01 0.72006035E+02 1.667164 1.635928 -0.976868 2.431147 0.997015 3.467241 9.892859 0.466417 1.352886 -0.693885 -0.010226 -0.033147 0.003906 0.034908 0.003425 0.001697 -0.001581 -0.003229 -0.012080 -0.005455 -0.000364 0.005819 1.673754 1.412588 0.124121 0.035367 2.078689 -0.097643 1.529983 -0.000000 26 H 5.381131 13.131609 2.507202 0.138436 1.078508 0.79291505E+01 0.76952338E+02 1.686385 1.614269 -0.863044 2.486404 0.999520 3.205199 8.655386 0.512100 1.232414 -0.722305 -0.040948 0.022252 0.009720 0.047607 -0.024194 -0.002011 -0.006029 0.015124 0.021554 -0.029928 0.007903 0.022025 1.682398 1.926208 -0.317986 -0.253780 1.578207 0.179399 1.542781 -0.000001 27 H 5.848337 13.022964 0.120688 0.120816 1.062638 0.75497113E+01 0.72701496E+02 1.698331 1.594427 -0.775045 2.521985 0.999666 3.269986 8.925437 0.503713 1.262729 -0.714727 -0.031686 0.017773 -0.030865 0.047671 -0.022580 0.003385 -0.002515 0.018888 0.020308 -0.027861 0.005624 0.022237 1.721991 1.586793 -0.205289 0.360588 1.649700 -0.387064 1.929480 -0.000003 28 H -0.362084 10.934597 1.942693 0.110371 0.948117 0.66488648E+01 0.63689178E+02 1.710849 1.594892 -1.332206 2.240517 0.994066 3.924949 11.650307 0.445699 1.434651 -0.674187 0.039581 -0.029262 -0.000216 0.049224 -0.009133 -0.003653 -0.000924 0.010412 0.033870 -0.016411 0.003926 0.012485 1.756823 2.068930 -0.533918 0.116235 1.675700 -0.042239 1.525838 0.000000 29 H 4.381998 18.831129 2.289185 0.122319 1.076122 0.83139488E+01 0.82605829E+02 1.753025 1.703429 -1.088294 2.368563 0.997369 3.527093 10.011304 0.471011 1.308796 -0.703281 0.000193 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1.641380 -1.105149 2.371950 0.997708 3.406630 9.516516 0.487840 1.284318 -0.708302 -0.039860 0.021995 0.006875 0.046042 0.007548 -0.003523 0.013055 0.023971 -0.032527 -0.023354 0.003767 0.019588 1.775170 1.899331 -0.443963 -0.133564 1.852942 0.177038 1.573237 0.000001 33 H 4.415296 13.638947 11.691194 0.117520 1.070997 0.78456423E+01 0.76181038E+02 1.697505 1.619339 -0.808592 2.506983 0.999679 3.278566 8.947693 0.503280 1.253367 -0.716997 0.052976 -0.004862 -0.020525 0.057020 -0.000853 -0.006549 0.015037 0.021420 -0.051616 -0.027054 0.005945 0.021109 1.705800 2.116292 -0.106320 -0.195814 1.536110 0.041455 1.464998 0.000001 34 H 4.458429 15.978516 12.543798 0.132662 1.078892 0.86979927E+01 0.88394172E+02 1.830348 1.794065 -1.356088 2.242883 0.992826 3.840629 11.438707 0.434323 1.387678 -0.685293 0.031267 0.002060 -0.016798 0.035553 -0.000567 -0.001768 0.004852 0.017453 -0.024154 -0.011560 -0.001398 0.012959 1.863259 1.987664 0.213182 -0.298273 1.695033 -0.067711 1.907079 0.000001 35 H 3.090015 16.692826 12.781282 0.131572 0.917133 0.70762663E+01 0.68763913E+02 1.680058 1.647018 -1.353592 2.243615 0.992573 3.851170 11.468255 0.438456 1.437553 -0.674663 -0.020633 0.025277 -0.009113 0.033878 -0.001887 0.001846 -0.002851 -0.002984 -0.003665 -0.003181 -0.001704 0.004885 1.718021 1.536739 -0.208155 0.169237 1.982912 -0.185080 1.634412 0.000001 36 H -3.194083 16.768329 14.599393 0.137687 1.022178 0.81175103E+01 0.80442840E+02 1.727263 1.705844 -1.012199 2.417764 0.996341 3.488864 9.998818 0.459785 1.344271 -0.696254 0.033887 -0.012672 -0.000321 0.036180 -0.003717 -0.002972 -0.000072 0.002424 -0.031869 -0.011156 0.001652 0.009504 1.732184 1.997495 -0.123436 -0.038745 1.655083 -0.046217 1.543974 -0.000000 37 H 4.816948 17.441676 15.619404 0.132234 0.955012 0.70067975E+01 0.68122629E+02 1.743000 1.649972 -1.469612 2.185749 0.991416 3.946310 11.868781 0.432384 1.457017 -0.670409 -0.003535 0.011873 0.029409 0.031912 -0.001420 -0.006536 -0.002364 -0.001724 0.004270 -0.007645 0.000862 0.006782 1.809322 1.435865 0.074247 -0.010228 1.540718 0.223486 2.451383 0.000000 38 H -2.756526 18.015395 12.469828 0.120302 0.996623 0.71373882E+01 0.68949733E+02 1.721421 1.619418 -1.147421 2.347463 0.996266 3.613317 10.449765 0.460154 1.377874 -0.687365 0.043364 -0.023610 -0.023547 0.054702 -0.008724 -0.012511 -0.006852 -0.001584 0.006217 -0.019068 0.006257 0.012810 1.759343 2.116591 -0.340933 -0.382895 1.595192 0.116693 1.566246 0.000001 39 H 3.464688 1.653987 12.555478 0.117352 1.051198 0.74679379E+01 0.71366390E+02 1.653137 1.560611 -0.759611 2.525383 0.999775 3.209801 8.588542 0.524074 1.222982 -0.724020 -0.032609 0.032445 -0.011642 0.047450 -0.018969 -0.014213 -0.010886 0.005165 -0.004652 -0.029491 0.008703 0.020788 1.683787 1.560418 -0.339248 0.151173 2.047311 -0.214115 1.443631 0.000000 40 H 3.073852 0.184593 14.474811 0.146447 1.044806 0.74168565E+01 0.71625127E+02 1.719682 1.610503 -0.971303 2.437426 0.998891 3.347089 9.368922 0.483644 1.311398 -0.702868 -0.035824 0.013666 0.027507 0.047188 -0.018762 -0.010569 -0.009613 0.002464 -0.023875 -0.026050 0.003217 0.022833 1.756051 1.787749 -0.030362 -0.522902 1.476924 0.019982 2.003480 -0.000000 41 H 5.318312 14.994675 15.673908 0.137024 1.074817 0.82859120E+01 0.82288798E+02 1.746889 1.688818 -1.325189 2.258982 0.993298 3.623104 10.294094 0.477803 1.290794 -0.705454 0.026414 0.011280 0.020137 0.035077 -0.001245 0.002738 -0.005832 0.002594 -0.004488 -0.007035 0.000469 0.006566 1.774039 1.699889 0.263265 0.346748 1.794019 0.160944 1.828208 0.000001 42 H 5.202397 14.374883 14.249007 0.124394 1.018480 0.78746408E+01 0.76174831E+02 1.616518 1.597174 -0.715551 2.541222 0.999616 3.240563 8.693028 0.521219 1.214801 -0.726021 0.021405 -0.009194 -0.025701 0.034688 -0.003243 -0.009753 -0.001332 0.000638 -0.000747 -0.010657 0.000596 0.010061 1.614129 1.471237 -0.087928 -0.222498 1.522448 0.160346 1.848701 0.000001 43 H 2.533852 12.903515 14.194503 0.114680 1.179543 0.85846294E+01 0.86495607E+02 1.869571 1.730243 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8.254646 6.460584 -0.539420 0.410410 5.405988 -0.480121 12.897367 0.000004 251 O 5.704628 17.806289 8.896286 -0.554350 39.600469 0.58539907E+03 0.14409872E+05 9.368114 7.562630 0.057881 2.078622 0.993512 27.808598 74.548845 0.679161 0.366374 -1.130504 -0.008890 -0.015589 0.019655 0.026615 0.028336 -0.024743 -0.006719 0.060495 -0.034724 -0.036142 -0.020607 0.056749 11.161327 17.185910 -0.042676 -4.999182 8.125778 -0.598930 8.172294 0.000003 252 O 4.833988 16.141827 10.054894 -0.574558 32.942067 0.52468925E+03 0.12507868E+05 8.035345 7.053563 0.700087 2.273124 0.996590 27.554357 71.585764 0.722568 0.355587 -1.144343 0.001415 0.023219 -0.018222 0.029549 0.010147 0.027005 0.011597 -0.111103 0.158057 -0.087632 0.024452 0.063181 8.670217 7.042687 -0.793736 -1.300808 11.201505 -2.304659 7.766458 0.000004 253 O 2.446713 0.322803 16.975006 -0.592072 30.729248 0.48851136E+03 0.11452753E+05 7.617396 6.756638 0.830701 2.297544 0.998366 27.963285 72.322052 0.745509 0.350443 -1.147169 -0.006167 -0.003469 0.028673 0.029533 -0.046423 -0.009033 0.015658 -0.120947 0.138909 -0.099475 0.031698 0.067777 7.924714 6.356296 0.454358 -1.449970 5.488364 -0.643202 11.929482 0.000002 254 O 3.397338 0.432782 18.971035 -0.556634 38.919971 0.59238750E+03 0.14663003E+05 9.300006 7.664768 -0.147931 2.007087 0.993404 28.163422 76.350463 0.665374 0.371898 -1.123380 -0.012654 -0.003943 -0.022331 0.025968 -0.005007 0.033403 0.010482 0.060321 -0.073041 -0.043481 -0.012712 0.056193 10.549303 16.431324 3.765095 2.345846 6.833758 0.639606 8.382828 -0.000000 255 O 6.671376 1.806389 2.286849 -0.575838 29.717598 0.45714482E+03 0.10521603E+05 7.411087 6.480015 0.849647 2.309921 0.999036 27.369693 69.715519 0.772589 0.344453 -1.154254 0.017027 -0.035516 -0.008582 0.040311 0.038612 -0.066129 0.005985 -0.078212 0.063003 -0.099592 0.031882 0.067709 7.807023 6.567919 0.744589 1.249483 9.731597 3.315211 7.121552 0.000000 256 O 7.568077 18.921036 2.045083 -0.594310 38.653391 0.61617398E+03 0.15309825E+05 9.008418 7.671787 0.225232 2.125449 0.993454 28.058969 74.722244 0.688206 0.358196 -1.140846 -0.007443 0.024902 -0.005933 0.026659 -0.053000 -0.043384 -0.016876 -0.030648 -0.079879 -0.080148 0.009666 0.070482 9.774902 11.028846 -4.049885 1.719484 11.133723 -0.085967 7.162139 0.000000 257 O 3.741405 11.199313 8.923927 -0.598261 38.552664 0.58107801E+03 0.14281788E+05 9.019712 7.446351 0.173144 2.081853 0.997172 28.852552 77.372727 0.696425 0.357836 -1.136810 0.006229 -0.023718 -0.020250 0.031802 0.022296 -0.084343 0.047153 -0.000267 -0.017863 -0.108323 0.021596 0.086727 10.017350 11.672498 -3.028567 -4.560732 7.868949 2.141816 10.510603 0.000006 258 O 4.626417 10.391324 7.070778 -0.585261 31.269033 0.48329411E+03 0.11301144E+05 7.706144 6.699831 0.743141 2.263790 0.998918 28.018806 72.394467 0.752052 0.348295 -1.148824 -0.020428 -0.002183 0.032556 0.038497 0.103870 -0.026936 0.016116 -0.052881 0.095262 -0.129097 0.037529 0.091568 8.249758 6.457607 0.539595 -0.410346 5.403028 -0.479446 12.888639 0.000003 259 O 3.280475 8.249289 8.896286 -0.555146 39.624452 0.58583166E+03 0.14422869E+05 9.370304 7.564239 0.061502 2.079549 0.993397 27.820700 74.582038 0.679264 0.366259 -1.130617 0.009168 -0.015189 0.019631 0.026459 -0.028549 0.025026 -0.006418 0.061012 -0.033404 -0.036796 -0.020211 0.057007 11.164378 17.192188 0.041298 5.001055 8.126639 -0.599405 8.174307 0.000003 260 O 4.151128 6.584827 10.054894 -0.574253 32.947926 0.52481973E+03 0.12511883E+05 8.036645 7.054823 0.699293 2.272743 0.996530 27.555361 71.593328 0.722437 0.355626 -1.144300 -0.001213 0.023511 -0.018808 0.030133 -0.009956 -0.026700 0.010707 -0.110578 0.157097 -0.087124 0.024929 0.062195 8.671620 7.044687 0.793817 1.301229 11.203261 -2.304181 7.766913 0.000004 261 O 6.939130 8.405413 2.490851 -0.592431 30.754361 0.48902097E+03 0.11467837E+05 7.622739 6.761022 0.826912 2.296291 0.998385 27.970893 72.354646 0.745116 0.350533 -1.147081 -0.006130 0.003677 -0.028322 0.029210 0.046365 0.008605 0.015251 -0.121241 0.137126 -0.099248 0.031999 0.067248 7.930795 6.361808 -0.455431 1.452193 5.491644 -0.644196 11.938932 0.000002 262 O 7.889731 8.295434 0.494822 -0.557326 38.947787 0.59291054E+03 0.14678965E+05 9.304121 7.667768 -0.145436 2.007532 0.993583 28.175706 76.387831 0.665304 0.371860 -1.123426 -0.012528 0.003382 0.021875 0.025434 0.005131 -0.033529 0.010190 0.060447 -0.073508 -0.043479 -0.012905 0.056384 10.554766 16.441486 -3.767950 -2.346380 6.836823 0.639342 8.385990 -0.000001 263 O 2.178961 6.921827 17.179008 -0.576900 29.707692 0.45694846E+03 0.10515491E+05 7.407733 6.476852 0.850378 2.309948 0.998963 27.374125 69.711495 0.773129 0.344264 -1.154462 0.016271 0.034578 0.008432 0.039134 -0.038899 0.066102 0.005823 -0.078270 0.064808 -0.099780 0.031692 0.068087 7.803662 6.564306 -0.744338 -1.248765 9.728192 3.314056 7.118489 0.000000 264 O 3.075666 8.921180 17.420774 -0.594827 38.701603 0.61716819E+03 0.15341911E+05 9.019026 7.680494 0.221966 2.124123 0.993384 28.075263 74.802766 0.687423 0.358431 -1.140569 -0.007628 -0.025244 0.005204 0.026880 0.053287 0.043713 -0.016737 -0.030646 -0.082052 -0.080596 0.009402 0.071193 9.786738 11.042584 4.056224 -1.721571 11.147294 -0.086045 7.170336 0.000000 265 O -0.751085 16.642903 10.541930 -0.597726 38.560748 0.58120881E+03 0.14285554E+05 9.020337 7.446595 0.179728 2.083622 0.997213 28.857833 77.383903 0.696509 0.357779 -1.136875 0.006733 0.023786 0.021180 0.032553 -0.021538 0.084755 0.047751 -0.000478 -0.018337 -0.108678 0.021214 0.087464 10.018401 11.673057 3.030249 4.561141 7.870618 2.143133 10.511528 0.000006 266 O 0.133948 17.450892 12.395079 -0.585247 31.291190 0.48372243E+03 0.11313839E+05 7.710554 6.703442 0.741978 2.263407 0.998889 28.026373 72.426251 0.751729 0.348362 -1.148751 -0.021019 0.001992 -0.032417 0.038686 -0.103730 0.027754 0.016263 -0.052319 0.095273 -0.129179 0.037754 0.091425 8.254646 6.460583 -0.539420 0.410410 5.405988 -0.480121 12.897366 0.000004 267 O -1.212016 0.478927 10.569571 -0.554350 39.600466 0.58539902E+03 0.14409870E+05 9.368113 7.562630 0.057882 2.078623 0.993512 27.808597 74.548840 0.679162 0.366374 -1.130504 0.008890 0.015589 -0.019655 0.026615 0.028336 -0.024743 -0.006719 0.060495 -0.034724 -0.036142 -0.020607 0.056749 11.161326 17.185908 -0.042676 -4.999181 8.125777 -0.598930 8.172293 0.000004 268 O -0.341376 2.143389 9.410963 -0.574558 32.942066 0.52468923E+03 0.12507868E+05 8.035344 7.053563 0.700086 2.273124 0.996590 27.554357 71.585762 0.722568 0.355587 -1.144343 -0.001415 -0.023218 0.018222 0.029549 0.010147 0.027005 0.011597 -0.111103 0.158057 -0.087632 0.024452 0.063181 8.670216 7.042686 -0.793736 -1.300808 11.201505 -2.304658 7.766458 0.000004 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000226 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= 20062 The rms potential error without charges in kcal/mol is= 5.90008 The rms potential error with partial charges in kcal/mol is= 1.49161 The RRMSE value at monopole order= 0.25281 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.48503 The RRMSE value at monopole order with cloud penetration is= 0.25170 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.74580 The RRMSE value at dipole order= 0.12640 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.73757 The RRMSE value at dipole order with cloud penetration= 0.12501 ****************************************************** 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.