216 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 7.720000 0.000000 0.000000 }, { 0.000000 21.250000 0.000000 }, { 0.000000 -10.625000 18.403040 }] Zn 6.433308 9.531581 5.503061 0.944390 Zn 1.286692 10.625000 7.396918 0.944390 Zn 3.860000 11.718419 5.503061 0.944479 Zn 6.433308 1.093419 12.899979 0.944390 Zn 1.286692 -0.000000 11.006122 0.944390 Zn 3.860000 -1.093419 12.899979 0.944479 H 5.592368 14.221562 2.839589 0.116367 H 6.539612 15.544375 1.196198 0.112214 H 1.086976 11.883000 2.885597 0.118984 H 2.064328 13.219625 1.280852 0.118565 H 0.445676 5.973375 4.667011 0.116690 H 1.392920 3.888750 4.343117 0.113842 H 3.660284 7.182500 6.669262 0.120180 H 4.637636 5.124437 6.314083 0.114441 H 3.019060 11.680063 10.896440 0.119546 H 3.966304 12.441875 12.863725 0.111069 H 6.233668 12.809500 8.848182 0.118043 H 7.211020 13.530937 10.808105 0.118338 H 5.592368 -3.596562 15.563451 0.116367 H 6.539612 -4.919375 17.206842 0.112214 H 1.086976 -1.258000 15.517443 0.118984 H 2.064328 -2.594625 17.122188 0.118565 H 0.445676 4.651625 13.736029 0.116690 H 1.392920 6.736250 14.059923 0.113842 H 3.660284 3.442500 11.733778 0.120180 H 4.637636 5.500563 12.088957 0.114441 H 3.019060 -1.055063 7.506600 0.119546 H 3.966304 -1.816875 5.539315 0.111069 H 6.233668 -2.184500 9.554858 0.118043 H 7.211020 -2.905937 7.594935 0.118338 H 4.700940 3.596562 15.563451 0.119546 H 3.753696 4.919375 17.206842 0.111070 H 1.486332 1.258000 15.517443 0.118043 H 0.508980 2.594625 17.122188 0.118338 H 2.127632 -4.651625 13.736029 0.116367 H 1.180388 -6.736250 14.059923 0.112214 H 6.633024 -3.442500 11.733778 0.118984 H 5.655672 -5.500563 12.088957 0.118565 H 7.274324 1.055062 7.506600 0.116690 H 6.327080 1.816875 5.539315 0.113842 H 4.059716 2.184500 9.554858 0.120180 H 3.082364 2.905938 7.594935 0.114441 H 4.700940 7.028437 2.839589 0.119546 H 3.753696 5.705625 1.196198 0.111069 H 1.486332 9.367000 2.885597 0.118044 H 0.508980 8.030375 1.280852 0.118338 H 2.127632 15.276625 4.667011 0.116367 H 1.180388 17.361250 4.343117 0.112214 H 6.633024 14.067500 6.669262 0.118984 H 5.655672 16.125562 6.314083 0.118565 H 7.274324 9.569937 10.896440 0.116690 H 6.327080 8.808125 12.863725 0.113842 H 4.059716 8.440500 8.848182 0.120180 H 3.082364 7.719062 10.808105 0.114441 C 6.394476 12.053000 4.041308 0.615058 C 7.066888 12.917875 2.996015 -0.033056 C 6.434620 14.004812 2.512015 -0.079548 C 7.007444 14.814437 1.532973 -0.151406 C 0.627636 12.617187 2.545140 -0.086292 C 1.208952 13.425750 1.582661 -0.144173 C 0.569736 14.521187 1.054494 0.101307 C 0.317292 5.654625 17.615390 0.697750 C 1.247784 8.098375 5.944182 0.615366 C 1.920196 6.760687 5.717825 -0.035703 C 1.287928 5.798062 5.018509 -0.080516 C 1.860752 4.545375 4.806874 -0.151387 C 3.200944 6.520562 6.203665 -0.091514 C 3.782260 5.282750 5.984669 -0.131858 C 3.143044 4.277625 5.300076 0.095860 C 2.890600 1.803062 4.698296 0.691561 C 3.821168 11.723625 8.417550 0.623736 C 4.493580 12.196437 9.689201 -0.035646 C 3.861312 12.072125 10.872516 -0.090224 C 4.434136 12.515187 12.063193 -0.143400 C 5.774328 12.737250 9.654235 -0.084157 C 6.355644 13.166500 10.835710 -0.141968 C 5.716428 13.076187 12.048470 0.100441 C 5.463984 -7.457687 14.492394 0.695680 C 6.394476 -1.428000 14.361732 0.615058 C 7.066888 -2.292875 15.407025 -0.033056 C 6.434620 -3.379813 15.891025 -0.079548 C 7.007444 -4.189438 16.870067 -0.151406 C 0.627636 -1.992187 15.857900 -0.086292 C 1.208952 -2.800750 16.820379 -0.144173 C 0.569736 -3.896187 17.348546 0.101307 C 0.317292 4.970375 0.787650 0.697750 C 1.247784 2.526625 12.458858 0.615366 C 1.920196 3.864312 12.685215 -0.035703 C 1.287928 4.826937 13.384531 -0.080516 C 1.860752 6.079625 13.596166 -0.151387 C 3.200944 4.104437 12.199375 -0.091514 C 3.782260 5.342250 12.418371 -0.131858 C 3.143044 6.347375 13.102964 0.095860 C 2.890600 8.821937 13.704744 0.691561 C 3.821168 -1.098625 9.985490 0.623736 C 4.493580 -1.571437 8.713839 -0.035646 C 3.861312 -1.447125 7.530524 -0.090224 C 4.434136 -1.890187 6.339847 -0.143400 C 5.774328 -2.112250 8.748805 -0.084157 C 6.355644 -2.541500 7.567330 -0.141968 C 5.716428 -2.451188 6.354570 0.100441 C 5.463984 18.082687 3.910646 0.695680 C 3.898832 1.428000 14.361732 0.623737 C 3.226420 2.292875 15.407025 -0.035646 C 3.858688 3.379812 15.891025 -0.090224 C 3.285864 4.189438 16.870067 -0.143400 C 1.945672 1.992187 15.857900 -0.084157 C 1.364356 2.800750 16.820379 -0.141968 C 2.003572 3.896187 17.348546 0.100441 C 2.256016 16.279625 0.787650 0.695680 C 1.325524 -2.526625 12.458858 0.615058 C 0.653112 -3.864313 12.685215 -0.033056 C 1.285380 -4.826937 13.384531 -0.079548 C 0.712556 -6.079625 13.596166 -0.151406 C 7.092364 -4.104438 12.199375 -0.086292 C 6.511048 -5.342250 12.418371 -0.144173 C 7.150264 -6.347375 13.102964 0.101307 C 7.402708 12.428062 13.704744 0.697750 C 6.472216 1.098625 9.985490 0.615366 C 5.799804 1.571437 8.713839 -0.035703 C 6.432072 1.447125 7.530524 -0.080516 C 5.859248 1.890187 6.339847 -0.151387 C 4.519056 2.112250 8.748805 -0.091514 C 3.937740 2.541500 7.567330 -0.131858 C 4.576956 2.451188 6.354570 0.095860 C 4.829400 3.167313 3.910646 0.691561 C 3.898832 9.197000 4.041308 0.623736 C 3.226420 8.332125 2.996015 -0.035646 C 3.858688 7.245188 2.512015 -0.090224 C 3.285864 6.435562 1.532973 -0.143400 C 1.945672 8.632812 2.545140 -0.084157 C 1.364356 7.824250 1.582661 -0.141968 C 2.003572 6.728812 1.054494 0.100441 C 2.256016 -5.654625 17.615390 0.695680 C 1.325524 13.151625 5.944182 0.615058 C 0.653112 14.489312 5.717825 -0.033056 C 1.285380 15.451937 5.018509 -0.079548 C 0.712556 16.704625 4.806874 -0.151406 C 7.092364 14.729437 6.203665 -0.086292 C 6.511048 15.967250 5.984669 -0.144173 C 7.150264 16.972375 5.300076 0.101307 C 7.402708 -1.803062 4.698296 0.697750 C 6.472216 9.526375 8.417550 0.615366 C 5.799804 9.053563 9.689201 -0.035703 C 6.432072 9.177875 10.872516 -0.080516 C 5.859248 8.734812 12.063193 -0.151387 C 4.519056 8.512750 9.654235 -0.091514 C 3.937740 8.083500 10.835710 -0.131858 C 4.576956 8.173813 12.048470 0.095860 C 4.829400 7.457688 14.492394 0.691561 C 1.286692 15.365875 0.000000 -0.304192 C 3.860000 2.942062 5.095802 -0.299269 C 6.433308 -7.682937 13.307238 -0.304192 C 1.286692 5.884125 0.000000 -0.304192 C 3.860000 7.682937 13.307238 -0.299269 C 6.433308 -2.942062 5.095802 -0.304192 O 7.004356 11.010687 4.396486 -0.563612 O 5.293604 12.441875 4.457216 -0.537180 O 1.857664 8.927125 6.669262 -0.564549 O 0.146912 8.264125 5.399452 -0.533628 O 4.431048 11.937187 7.337292 -0.565473 O 2.720296 11.169000 8.546372 -0.542227 O 7.004356 -0.385687 14.006554 -0.563612 O 5.293604 -1.816875 13.945824 -0.537180 O 1.857664 1.697875 11.733778 -0.564549 O 0.146912 2.360875 13.003588 -0.533628 O 4.431048 -1.312187 11.065748 -0.565473 O 2.720296 -0.544000 9.856668 -0.542227 O 3.288952 0.385688 14.006554 -0.565473 O 4.999704 1.816875 13.945824 -0.542227 O 0.715644 -1.697875 11.733778 -0.563612 O 2.426396 -2.360875 13.003588 -0.537180 O 5.862336 1.312188 11.065748 -0.564549 O 7.573088 0.544000 9.856668 -0.533628 O 3.288952 10.239312 4.396486 -0.565473 O 4.999704 8.808125 4.457216 -0.542227 O 0.715644 12.322875 6.669262 -0.563612 O 2.426396 12.985875 5.399452 -0.537180 O 5.862336 9.312812 7.337292 -0.564549 O 7.573088 10.081000 8.546372 -0.533628 F 0.945700 6.275125 16.606903 -0.208894 F 7.041412 4.960812 17.087223 -0.194884 F 7.486084 6.620437 18.349671 -0.202489 F 3.519008 0.619438 4.665171 -0.205628 F 1.894720 1.692563 5.563239 -0.191439 F 2.339392 1.956062 3.494737 -0.203197 F 6.092392 -6.894562 15.534006 -0.207718 F 4.468104 -6.653375 14.155618 -0.191838 F 4.912776 -8.576500 14.961672 -0.204237 F 0.945700 4.349875 1.796137 -0.208894 F 7.041412 5.664187 1.315817 -0.194884 F 7.486084 4.004562 0.053369 -0.202489 F 3.519008 10.005562 13.737869 -0.205628 F 1.894720 8.932437 12.839801 -0.191439 F 2.339392 8.668938 14.908303 -0.203197 F 6.092392 17.519562 2.869034 -0.207718 F 4.468104 17.278375 4.247422 -0.191838 F 4.912776 19.201500 3.441368 -0.204237 F 1.627608 16.900125 1.796137 -0.207718 F 3.251896 15.585812 1.315817 -0.191838 F 2.807224 17.245438 0.053369 -0.204238 F 6.774300 11.244437 13.737869 -0.208894 F 0.678588 12.317562 12.839801 -0.194884 F 0.233916 12.581062 14.908303 -0.202489 F 4.200992 3.730437 2.869034 -0.205628 F 5.825280 3.971625 4.247422 -0.191439 F 5.380608 2.048500 3.441368 -0.203198 F 1.627608 -6.275125 16.606903 -0.207718 F 3.251896 -4.960812 17.087223 -0.191837 F 2.807224 -6.620437 18.349671 -0.204238 F 6.774300 -0.619437 4.665171 -0.208894 F 0.678588 -1.692562 5.563239 -0.194884 F 0.233916 -1.956062 3.494737 -0.202489 F 4.200992 6.894563 15.534006 -0.205628 F 5.825280 6.653375 14.155618 -0.191439 F 5.380608 8.576500 14.961672 -0.203198 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 6.433308 9.531581 5.503061 0.944390 93.638440 0.17445350E+04 0.54650182E+05 16.976094 13.808724 0.153191 1.920070 0.998642 45.227444 123.243800 0.477019 0.409882 -1.134858 -0.001367 -0.078012 -0.046449 0.090804 0.044813 -0.070865 0.022991 -0.098853 0.042946 -0.116280 0.054329 0.061951 20.145372 23.589079 -1.727598 3.010831 16.599253 -3.141372 20.247785 -0.000002 2 Zn 1.286692 10.625000 7.396918 0.944390 93.638434 0.17445352E+04 0.54650189E+05 16.976094 13.808725 0.153191 1.920070 0.998642 45.227446 123.243806 0.477019 0.409882 -1.134858 0.001367 0.001220 0.090785 0.090804 -0.083778 0.003377 -0.000609 -0.057977 0.165573 -0.116280 0.054329 0.061951 20.145370 23.589071 3.471249 0.009273 22.056161 0.009174 14.790878 -0.000002 3 Zn 3.860000 11.718419 5.503061 0.944479 93.522763 0.17422371E+04 0.54556264E+05 16.957411 13.795984 0.156359 1.921706 0.998652 45.204540 123.127521 0.477463 0.409666 -1.135090 -0.000000 0.077355 -0.044661 0.089322 0.042097 0.072915 -0.022905 -0.100981 0.048084 -0.117452 0.055701 0.061751 20.119966 23.561185 -1.734746 -3.004664 16.588874 3.135842 20.209838 -0.000002 4 Zn 6.433308 1.093419 12.899979 0.944390 93.638445 0.17445350E+04 0.54650182E+05 16.976095 13.808724 0.153191 1.920070 0.998642 45.227444 123.243800 0.477019 0.409882 -1.134858 -0.001367 0.078012 0.046449 0.090804 -0.044813 0.070865 0.022991 -0.098853 0.042946 -0.116280 0.054329 0.061951 20.145373 23.589081 1.727599 -3.010831 16.599253 -3.141372 20.247786 -0.000002 5 Zn 1.286692 -0.000000 11.006122 0.944390 93.638435 0.17445352E+04 0.54650189E+05 16.976094 13.808725 0.153191 1.920070 0.998642 45.227446 123.243806 0.477019 0.409882 -1.134858 0.001367 -0.001220 -0.090785 0.090804 0.083778 -0.003377 -0.000609 -0.057977 0.165573 -0.116280 0.054329 0.061951 20.145370 23.589071 -3.471249 -0.009272 22.056161 0.009175 14.790878 -0.000002 6 Zn 3.860000 -1.093419 12.899979 0.944479 93.522760 0.17422370E+04 0.54556263E+05 16.957411 13.795984 0.156359 1.921706 0.998652 45.204540 123.127520 0.477463 0.409666 -1.135090 0.000000 -0.077355 0.044661 0.089322 -0.042097 -0.072915 -0.022905 -0.100981 0.048083 -0.117452 0.055701 0.061751 20.119965 23.561183 1.734745 3.004664 16.588873 3.135841 20.209839 -0.000002 7 H 5.592368 14.221562 2.839589 0.116367 1.025525 0.74730235E+01 0.72614087E+02 1.722647 1.631515 -1.004005 2.408503 0.997518 3.544213 10.091529 0.471916 1.335725 -0.696656 -0.034879 0.011751 0.013361 0.039156 -0.007864 -0.005834 -0.002507 0.013113 -0.022725 -0.012182 -0.002677 0.014860 1.768591 2.211471 -0.168906 -0.328092 1.497470 -0.007246 1.596831 -0.000001 8 H 6.539612 15.544375 1.196198 0.112214 1.091784 0.82867871E+01 0.83339753E+02 1.842172 1.753458 -1.359794 2.233684 0.992879 3.917430 11.669635 0.437728 1.391348 -0.683707 -0.023770 0.029532 -0.009029 0.038970 -0.009394 0.000701 -0.007720 0.007923 -0.019783 -0.013238 -0.001456 0.014694 1.866476 1.798132 -0.318222 0.044336 1.987618 -0.295994 1.813677 -0.000000 9 H 1.086976 11.883000 2.885597 0.118984 0.959941 0.67344240E+01 0.63797329E+02 1.645143 1.544910 -1.069399 2.377057 0.996530 3.524663 9.929940 0.486482 1.329037 -0.697087 0.022631 -0.029729 0.014108 0.039938 -0.008146 -0.003552 -0.006999 0.006061 -0.017764 -0.013625 0.001891 0.011734 1.682150 1.546656 -0.344619 0.106171 1.984362 -0.324528 1.515432 -0.000000 10 H 2.064328 13.219625 1.280852 0.118565 1.064957 0.80307224E+01 0.78363630E+02 1.681958 1.627855 -0.940759 2.434626 0.998664 3.343308 9.120118 0.507268 1.237395 -0.719946 0.035883 -0.012709 -0.008390 0.038981 -0.013276 -0.005337 -0.007621 0.010559 -0.027643 -0.018754 -0.000141 0.018895 1.697151 2.030481 -0.111665 -0.331252 1.429040 -0.035688 1.631930 0.000000 11 H 0.445676 5.973375 4.667011 0.116690 1.022329 0.74415776E+01 0.72209198E+02 1.716995 1.626500 -0.992204 2.412618 0.997541 3.534140 10.045411 0.473483 1.333135 -0.697218 -0.034900 0.006979 -0.016507 0.039233 0.000466 0.009930 0.003408 0.014363 -0.019241 -0.012072 -0.003105 0.015177 1.762618 2.203091 -0.198390 0.308649 1.573228 -0.039157 1.511534 -0.000001 12 H 1.392920 3.888750 4.343117 0.113842 1.085530 0.82277738E+01 0.82601471E+02 1.835846 1.747830 -1.354059 2.236964 0.992987 3.902731 11.617015 0.438181 1.392346 -0.683560 -0.024496 -0.022717 -0.020800 0.039354 0.003733 0.007229 0.006082 0.006702 -0.024233 -0.012494 -0.000555 0.013049 1.859997 1.792207 0.196215 0.251937 2.105398 0.221880 1.682386 -0.000000 13 H 3.660284 7.182500 6.669262 0.120180 0.956593 0.67109015E+01 0.63534384E+02 1.643029 1.543625 -1.066117 2.379048 0.996741 3.520860 9.923991 0.485897 1.331479 -0.696598 0.022863 0.027623 0.017758 0.040014 0.000348 0.008689 0.007097 0.005789 -0.020582 -0.013928 0.002046 0.011882 1.679641 1.544802 0.262790 0.244357 1.910208 0.363644 1.583915 -0.000000 14 H 4.637636 5.124437 6.314083 0.114441 1.085745 0.82218074E+01 0.80677711E+02 1.701077 1.644774 -0.996747 2.406087 0.998282 3.375597 9.225152 0.505875 1.233890 -0.720667 0.037314 -0.000777 0.015478 0.040404 0.002237 0.013723 0.007570 0.011216 -0.027420 -0.018241 -0.000637 0.018877 1.716993 2.058914 -0.236410 0.268638 1.628924 -0.071853 1.463140 0.000000 15 H 3.019060 11.680063 10.896440 0.119546 1.008688 0.73213998E+01 0.70746029E+02 1.701373 1.613231 -0.976354 2.421415 0.997836 3.506748 9.942816 0.475519 1.333000 -0.697319 -0.033997 -0.017048 0.003800 0.038222 0.009210 -0.003617 -0.000987 0.019648 -0.005589 -0.012551 -0.002660 0.015211 1.745865 2.177963 0.359631 0.017236 1.547547 0.045733 1.512086 -0.000001 16 H 3.966304 12.441875 12.863725 0.111069 1.090988 0.82736705E+01 0.83172119E+02 1.841809 1.752524 -1.346873 2.239377 0.993101 3.910612 11.645554 0.437689 1.392069 -0.683641 -0.024553 -0.007507 0.030455 0.039833 0.004717 -0.006515 0.001489 0.019456 0.014347 -0.013705 0.000702 0.013003 1.866265 1.797722 0.120519 -0.299188 1.599611 0.072300 2.201462 -0.000000 17 H 6.233668 12.809500 8.848182 0.118043 0.962832 0.67586796E+01 0.64082665E+02 1.648136 1.547449 -1.073332 2.374735 0.996584 3.530176 9.948761 0.486212 1.328624 -0.697163 0.022431 0.001635 -0.032888 0.039843 0.007713 -0.005278 0.000049 0.017010 0.014511 -0.014112 0.001775 0.012337 1.685277 1.549283 0.080588 -0.352870 1.353587 -0.040946 2.152960 -0.000000 18 H 7.211020 13.530937 10.808105 0.118338 1.066817 0.80493527E+01 0.78598422E+02 1.684726 1.630393 -0.984995 2.413866 0.998397 3.345835 9.132930 0.506522 1.238382 -0.719734 0.036100 0.013658 -0.007245 0.039271 0.010943 -0.008813 0.000617 0.023701 0.011274 -0.018707 0.000060 0.018647 1.699977 2.034333 0.343810 0.069216 1.552739 0.106006 1.512860 0.000000 19 H 5.592368 -3.596562 15.563451 0.116367 1.025525 0.74730205E+01 0.72614052E+02 1.722646 1.631515 -1.004005 2.408503 0.997518 3.544213 10.091529 0.471916 1.335725 -0.696656 -0.034879 -0.011751 -0.013361 0.039156 0.007864 0.005834 -0.002507 0.013113 -0.022725 -0.012182 -0.002677 0.014860 1.768590 2.211471 0.168905 0.328092 1.497469 -0.007246 1.596830 -0.000001 20 H 6.539612 -4.919375 17.206842 0.112214 1.091784 0.82867821E+01 0.83339691E+02 1.842171 1.753457 -1.359794 2.233684 0.992879 3.917430 11.669634 0.437728 1.391347 -0.683707 -0.023770 -0.029532 0.009029 0.038970 0.009394 -0.000701 -0.007720 0.007923 -0.019783 -0.013238 -0.001456 0.014694 1.866475 1.798132 0.318222 -0.044336 1.987617 -0.295994 1.813676 -0.000000 21 H 1.086976 -1.258000 15.517443 0.118984 0.959941 0.67344240E+01 0.63797329E+02 1.645143 1.544910 -1.069399 2.377057 0.996530 3.524663 9.929940 0.486482 1.329037 -0.697087 0.022631 0.029729 -0.014108 0.039938 0.008146 0.003552 -0.006999 0.006061 -0.017764 -0.013625 0.001891 0.011734 1.682150 1.546656 0.344619 -0.106171 1.984362 -0.324528 1.515432 -0.000000 22 H 2.064328 -2.594625 17.122188 0.118565 1.064957 0.80307211E+01 0.78363615E+02 1.681958 1.627855 -0.940758 2.434626 0.998664 3.343308 9.120118 0.507268 1.237395 -0.719946 0.035883 0.012709 0.008390 0.038981 0.013276 0.005337 -0.007621 0.010559 -0.027643 -0.018754 -0.000141 0.018895 1.697150 2.030481 0.111665 0.331252 1.429040 -0.035688 1.631930 0.000000 23 H 0.445676 4.651625 13.736029 0.116690 1.022329 0.74415761E+01 0.72209181E+02 1.716995 1.626499 -0.992204 2.412618 0.997541 3.534140 10.045411 0.473483 1.333135 -0.697218 -0.034900 -0.006979 0.016507 0.039233 -0.000466 -0.009930 0.003408 0.014363 -0.019241 -0.012072 -0.003105 0.015177 1.762618 2.203091 0.198389 -0.308649 1.573228 -0.039157 1.511534 -0.000001 24 H 1.392920 6.736250 14.059923 0.113842 1.085530 0.82277735E+01 0.82601468E+02 1.835845 1.747830 -1.354059 2.236964 0.992987 3.902731 11.617015 0.438181 1.392346 -0.683560 -0.024496 0.022717 0.020800 0.039354 -0.003733 -0.007229 0.006082 0.006702 -0.024233 -0.012494 -0.000555 0.013049 1.859997 1.792207 -0.196215 -0.251937 2.105397 0.221880 1.682386 -0.000000 25 H 3.660284 3.442500 11.733778 0.120180 0.956592 0.67108974E+01 0.63534336E+02 1.643029 1.543625 -1.066117 2.379048 0.996741 3.520860 9.923991 0.485897 1.331479 -0.696598 0.022863 -0.027623 -0.017758 0.040014 -0.000348 -0.008689 0.007097 0.005789 -0.020582 -0.013928 0.002046 0.011882 1.679641 1.544801 -0.262790 -0.244357 1.910206 0.363644 1.583915 0.000000 26 H 4.637636 5.500563 12.088957 0.114441 1.085744 0.82218044E+01 0.80677679E+02 1.701077 1.644775 -0.996747 2.406087 0.998282 3.375596 9.225151 0.505875 1.233891 -0.720667 0.037314 0.000777 -0.015478 0.040404 -0.002237 -0.013723 0.007570 0.011216 -0.027420 -0.018241 -0.000637 0.018877 1.716993 2.058914 0.236409 -0.268638 1.628924 -0.071853 1.463140 0.000000 27 H 3.019060 -1.055063 7.506600 0.119546 1.008688 0.73213992E+01 0.70746019E+02 1.701373 1.613230 -0.976353 2.421415 0.997836 3.506748 9.942815 0.475519 1.333000 -0.697319 -0.033997 0.017048 -0.003800 0.038222 -0.009210 0.003617 -0.000987 0.019648 -0.005589 -0.012551 -0.002660 0.015211 1.745865 2.177962 -0.359631 -0.017236 1.547547 0.045733 1.512086 -0.000001 28 H 3.966304 -1.816875 5.539315 0.111069 1.090988 0.82736696E+01 0.83172110E+02 1.841809 1.752524 -1.346873 2.239377 0.993101 3.910612 11.645555 0.437689 1.392069 -0.683641 -0.024553 0.007507 -0.030455 0.039833 -0.004717 0.006515 0.001489 0.019456 0.014347 -0.013705 0.000702 0.013003 1.866265 1.797722 -0.120519 0.299188 1.599611 0.072300 2.201462 -0.000000 29 H 6.233668 -2.184500 9.554858 0.118043 0.962832 0.67586796E+01 0.64082665E+02 1.648136 1.547449 -1.073332 2.374735 0.996584 3.530176 9.948761 0.486212 1.328624 -0.697163 0.022431 -0.001635 0.032888 0.039843 -0.007713 0.005278 0.000049 0.017010 0.014511 -0.014112 0.001775 0.012337 1.685277 1.549283 -0.080588 0.352870 1.353587 -0.040946 2.152960 -0.000000 30 H 7.211020 -2.905937 7.594935 0.118338 1.066817 0.80493527E+01 0.78598424E+02 1.684726 1.630393 -0.984996 2.413866 0.998397 3.345835 9.132931 0.506522 1.238383 -0.719734 0.036100 -0.013658 0.007245 0.039271 -0.010943 0.008813 0.000617 0.023701 0.011274 -0.018707 0.000060 0.018647 1.699978 2.034333 -0.343810 -0.069216 1.552739 0.106006 1.512860 0.000000 31 H 4.700940 3.596562 15.563451 0.119546 1.008688 0.73214000E+01 0.70746030E+02 1.701373 1.613231 -0.976354 2.421415 0.997836 3.506748 9.942815 0.475519 1.333000 -0.697319 0.033997 0.011815 -0.012864 0.038222 0.007738 -0.006168 0.002550 0.013521 -0.023969 -0.012551 -0.002660 0.015211 1.745865 2.177962 0.164889 -0.320068 1.481346 0.007511 1.578288 -0.000001 32 H 3.753696 4.919375 17.206842 0.111070 1.090988 0.82736687E+01 0.83172096E+02 1.841808 1.752523 -1.346873 2.239377 0.993101 3.910612 11.645554 0.437689 1.392069 -0.683641 0.024553 0.030128 0.008726 0.039833 0.008000 -0.000828 0.008063 0.008069 -0.019813 -0.013705 0.000702 0.013003 1.866264 1.797721 0.319364 0.045221 1.988386 0.296759 1.812686 -0.000000 33 H 1.486332 1.258000 15.517443 0.118043 0.962832 0.67586788E+01 0.64082657E+02 1.648136 1.547449 -1.073332 2.374735 0.996584 3.530176 9.948762 0.486211 1.328624 -0.697163 -0.022431 -0.029300 -0.015029 0.039843 0.008428 -0.004041 0.006849 0.005232 -0.020824 -0.014112 0.001775 0.012337 1.685277 1.549283 0.345888 0.106644 1.988577 0.325666 1.517970 -0.000000 34 H 0.508980 2.594625 17.122188 0.118338 1.066817 0.80493520E+01 0.78598415E+02 1.684726 1.630393 -0.984996 2.413866 0.998397 3.345835 9.132931 0.506522 1.238383 -0.719734 -0.036100 -0.013104 0.008206 0.039271 0.013104 -0.005070 0.007881 0.011120 -0.026470 -0.018707 0.000060 0.018647 1.699977 2.034333 0.111962 -0.332356 1.431026 0.035735 1.634573 0.000000 35 H 2.127632 -4.651625 13.736029 0.116367 1.025525 0.74730224E+01 0.72614076E+02 1.722647 1.631515 -1.004005 2.408503 0.997518 3.544213 10.091530 0.471916 1.335725 -0.696656 0.034879 0.005695 0.016857 0.039156 0.001121 0.009728 -0.003335 0.014547 -0.018425 -0.012182 -0.002677 0.014860 1.768591 2.211472 0.199683 0.310323 1.578265 0.039401 1.516035 -0.000001 36 H 1.180388 -6.736250 14.059923 0.112214 1.091783 0.82867810E+01 0.83339683E+02 1.842172 1.753457 -1.359794 2.233684 0.992879 3.917429 11.669634 0.437728 1.391348 -0.683707 0.023770 -0.022585 0.021061 0.038970 -0.005304 0.007785 -0.006428 0.005685 -0.026498 -0.013238 -0.001456 0.014694 1.866475 1.798132 -0.197507 0.253420 2.113500 -0.223315 1.687794 -0.000000 37 H 6.633024 -3.442500 11.733778 0.118984 0.959941 0.67344271E+01 0.63797365E+02 1.645144 1.544910 -1.069399 2.377057 0.996530 3.524663 9.929940 0.486482 1.329037 -0.697087 -0.022631 0.027083 -0.018692 0.039938 -0.000996 0.008831 -0.006033 0.004388 -0.022782 -0.013625 0.001891 0.011734 1.682150 1.546656 -0.264256 0.245364 1.913714 -0.365317 1.586081 -0.000000 38 H 5.655672 -5.500563 12.088957 0.118565 1.064957 0.80307227E+01 0.78363632E+02 1.681958 1.627855 -0.940758 2.434626 0.998664 3.343308 9.120117 0.507269 1.237395 -0.719946 -0.035883 -0.000912 -0.015201 0.038981 -0.002016 0.014166 -0.007509 0.010365 -0.028224 -0.018754 -0.000141 0.018895 1.697151 2.030481 0.231041 0.262331 1.612115 0.070010 1.448856 0.000000 39 H 7.274324 1.055062 7.506600 0.116690 1.022329 0.74415774E+01 0.72209199E+02 1.716995 1.626500 -0.992204 2.412618 0.997541 3.534140 10.045413 0.473483 1.333136 -0.697218 0.034900 -0.017785 -0.002210 0.039233 -0.008366 -0.005368 0.000648 0.019144 -0.004897 -0.012072 -0.003105 0.015177 1.762618 2.203092 -0.366493 0.017486 1.560869 -0.046293 1.523894 -0.000001 40 H 6.327080 1.816875 5.539315 0.113842 1.085529 0.82277691E+01 0.82601414E+02 1.835845 1.747829 -1.354059 2.236964 0.992987 3.902731 11.617015 0.438181 1.392346 -0.683560 0.024496 -0.006655 -0.030074 0.039354 -0.004394 -0.006847 -0.000755 0.018543 0.011290 -0.012494 -0.000555 0.013049 1.859997 1.792207 -0.120076 -0.295895 1.595985 -0.072230 2.191798 -0.000000 41 H 4.059716 2.184500 9.554858 0.120180 0.956592 0.67108973E+01 0.63534336E+02 1.643029 1.543625 -1.066117 2.379048 0.996741 3.520860 9.923991 0.485897 1.331479 -0.696598 -0.022863 0.001568 0.032801 0.040014 -0.007351 -0.004646 0.000346 0.017483 0.014499 -0.013927 0.002046 0.011882 1.679641 1.544801 -0.080224 -0.349761 1.350563 0.040534 2.143559 -0.000000 42 H 3.082364 2.905938 7.594935 0.114441 1.085745 0.82218093E+01 0.80677731E+02 1.701077 1.644774 -0.996747 2.406087 0.998282 3.375597 9.225151 0.505875 1.233890 -0.720667 -0.037314 0.013793 0.007066 0.040404 -0.010766 -0.008799 0.000277 0.023848 0.010477 -0.018241 -0.000637 0.018877 1.716993 2.058914 -0.350852 0.070417 1.566812 -0.107712 1.525252 0.000000 43 H 4.700940 7.028437 2.839589 0.119546 1.008688 0.73214014E+01 0.70746046E+02 1.701373 1.613231 -0.976354 2.421415 0.997836 3.506748 9.942815 0.475519 1.333000 -0.697319 0.033997 -0.011815 0.012864 0.038222 -0.007738 0.006168 0.002550 0.013521 -0.023969 -0.012551 -0.002660 0.015211 1.745865 2.177962 -0.164889 0.320068 1.481346 0.007511 1.578288 -0.000001 44 H 3.753696 5.705625 1.196198 0.111069 1.090988 0.82736676E+01 0.83172083E+02 1.841808 1.752523 -1.346873 2.239377 0.993101 3.910612 11.645554 0.437689 1.392069 -0.683641 0.024553 -0.030128 -0.008726 0.039833 -0.008000 0.000828 0.008063 0.008069 -0.019813 -0.013705 0.000702 0.013003 1.866264 1.797722 -0.319364 -0.045221 1.988386 0.296759 1.812686 -0.000000 45 H 1.486332 9.367000 2.885597 0.118044 0.962832 0.67586850E+01 0.64082728E+02 1.648136 1.547449 -1.073332 2.374735 0.996584 3.530176 9.948761 0.486212 1.328623 -0.697163 -0.022431 0.029300 0.015029 0.039843 -0.008428 0.004041 0.006849 0.005232 -0.020824 -0.014112 0.001775 0.012337 1.685277 1.549283 -0.345888 -0.106644 1.988577 0.325666 1.517970 -0.000000 46 H 0.508980 8.030375 1.280852 0.118338 1.066817 0.80493519E+01 0.78598417E+02 1.684726 1.630393 -0.984996 2.413866 0.998397 3.345835 9.132932 0.506522 1.238383 -0.719734 -0.036100 0.013104 -0.008206 0.039271 -0.013104 0.005070 0.007881 0.011120 -0.026470 -0.018707 0.000060 0.018647 1.699978 2.034333 -0.111962 0.332356 1.431026 0.035735 1.634573 0.000000 47 H 2.127632 15.276625 4.667011 0.116367 1.025525 0.74730221E+01 0.72614073E+02 1.722647 1.631515 -1.004005 2.408503 0.997518 3.544213 10.091530 0.471916 1.335725 -0.696656 0.034879 -0.005695 -0.016857 0.039156 -0.001121 -0.009728 -0.003335 0.014547 -0.018425 -0.012182 -0.002677 0.014860 1.768590 2.211471 -0.199683 -0.310323 1.578265 0.039401 1.516035 -0.000001 48 H 1.180388 17.361250 4.343117 0.112214 1.091784 0.82867866E+01 0.83339746E+02 1.842172 1.753457 -1.359794 2.233684 0.992879 3.917430 11.669634 0.437728 1.391347 -0.683707 0.023770 0.022585 -0.021061 0.038970 0.005304 -0.007785 -0.006428 0.005685 -0.026498 -0.013238 -0.001456 0.014694 1.866475 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1.403581 0.074621 4.528918 -0.212069 3.661839 -0.000002 207 F 5.380608 2.048500 3.441368 -0.203198 13.559718 0.18705021E+03 0.34197736E+04 4.353697 4.115413 0.763131 2.480935 0.998546 18.965989 42.107103 0.986659 0.339547 -1.166336 0.000224 -0.003832 0.000709 0.003903 -0.053716 -0.011711 0.043639 -0.081593 -0.070044 -0.059403 -0.036281 0.095683 4.464077 3.894253 -1.120339 -0.452230 5.582685 0.413767 3.915294 0.000003 208 F 1.627608 -6.275125 16.606903 -0.207718 16.652972 0.22930206E+03 0.43952803E+04 5.060300 4.583229 0.756688 2.480206 0.997784 19.155886 43.034195 0.930167 0.343531 -1.167159 -0.003324 -0.001720 0.000950 0.003861 0.034526 0.052491 0.046335 0.002283 0.108796 -0.053210 -0.043811 0.097021 5.522222 4.465739 0.637108 1.587871 4.550509 2.007993 7.550419 0.000000 209 F 3.251896 -4.960812 17.087223 -0.191837 14.950944 0.21216908E+03 0.39739398E+04 4.576442 4.347343 1.167458 2.636276 0.999408 18.566995 40.736247 0.978971 0.334039 -1.179724 -0.009473 -0.004594 0.008568 0.013574 0.053916 -0.038463 -0.031039 0.047807 -0.079784 -0.050994 -0.041595 0.092589 4.659246 5.791095 0.766389 -1.176934 3.693256 -0.269415 4.493386 -0.000002 210 F 2.807224 -6.620437 18.349671 -0.204238 13.571537 0.18725567E+03 0.34244325E+04 4.355520 4.116958 0.754219 2.477659 0.998547 18.977947 42.137709 0.986741 0.339429 -1.166450 0.000512 -0.002216 0.004428 0.004978 -0.039257 0.038634 -0.054779 -0.060708 -0.014188 -0.056747 -0.039135 0.095882 4.466016 3.896185 -0.952517 0.744695 4.692462 -0.929331 4.809403 0.000002 211 F 6.774300 -0.619437 4.665171 -0.208894 16.669318 0.22958429E+03 0.44020708E+04 5.064043 4.586409 0.754930 2.479614 0.997767 19.163352 43.058593 0.929729 0.343585 -1.167106 -0.005136 0.000955 -0.002101 0.005631 -0.059877 0.004433 0.001299 -0.079233 -0.136239 -0.052133 -0.042377 0.094510 5.526435 4.469927 -1.696776 -0.241832 8.545768 0.294053 3.563610 0.000000 212 F 0.678588 -1.692562 5.563239 -0.194884 15.092609 0.21476718E+03 0.40357028E+04 4.608348 4.376184 1.128123 2.616823 0.999645 18.660617 41.036231 0.974766 0.334391 -1.179167 -0.007906 -0.005423 -0.006365 0.011508 0.007467 0.064647 0.008947 0.086556 0.036319 -0.050745 -0.040708 0.091453 4.692301 5.834683 0.642916 1.263357 4.088793 0.486112 4.153427 -0.000002 213 F 0.233916 -1.956062 3.494737 -0.202489 13.546651 0.18682034E+03 0.34144668E+04 4.350549 4.112546 0.746136 2.475763 0.998479 18.958217 42.080855 0.987140 0.339491 -1.166402 0.000938 -0.002186 -0.001903 0.003046 -0.014691 -0.052670 0.012616 0.014530 0.215426 -0.057233 -0.039299 0.096533 4.460809 3.890577 -0.168730 -1.194596 3.970959 0.515132 5.520890 0.000002 214 F 4.200992 6.894563 15.534006 -0.205628 16.624477 0.22883669E+03 0.43841131E+04 5.054575 4.578613 0.768981 2.484262 0.997879 19.143370 42.994432 0.930629 0.343537 -1.167160 -0.001787 0.002415 -0.002361 0.003821 0.028359 -0.058167 -0.048790 0.003413 0.110607 -0.054578 -0.045899 0.100477 5.515378 4.461460 1.054838 -1.343698 5.055276 -2.298707 7.029398 0.000000 215 F 5.825280 6.653375 14.155618 -0.191439 14.955853 0.21227278E+03 0.39764955E+04 4.578472 4.349314 1.164294 2.634858 0.999419 18.568012 40.745895 0.978411 0.334178 -1.179563 -0.010121 0.009606 0.001882 0.014081 -0.060299 -0.029341 0.023844 0.034630 -0.119729 -0.050840 -0.042560 0.093400 4.661319 5.793199 -1.403580 -0.074621 4.528919 -0.212069 3.661839 -0.000001 216 F 5.380608 8.576500 14.961672 -0.203198 13.559716 0.18705010E+03 0.34197713E+04 4.353696 4.115411 0.763131 2.480935 0.998546 18.965989 42.107101 0.986659 0.339547 -1.166336 0.000224 0.003832 -0.000709 0.003903 0.053716 0.011711 0.043639 -0.081593 -0.070044 -0.059403 -0.036281 0.095683 4.464077 3.894253 1.120340 0.452231 5.582684 0.413768 3.915293 0.000002 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000017 The total net atomic charge of the unit cell is 0.000000 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= 59950 The rms potential error without charges in kcal/mol is= 8.26607 The rms potential error with partial charges in kcal/mol is= 1.33204 The RRMSE value at monopole order= 0.16115 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.36080 The RRMSE value at monopole order with cloud penetration is= 0.16463 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 1.04954 The RRMSE value at dipole order= 0.12697 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 1.02007 The RRMSE value at dipole order with cloud penetration= 0.12340 ****************************************************** 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.