100 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 13.732600 0.000000 0.000000 }, { 6.837656 11.909272 0.000000 }, { 0.618922 0.358329 14.064028 }] Zn 13.182693 10.083995 0.179879 0.119150 Zn 8.106396 0.417430 5.483283 0.675159 Zn 5.570761 5.677022 6.852135 0.119150 Zn 16.481422 5.266200 1.548731 0.675159 Zn 8.006485 2.183606 13.884149 0.119150 Zn 13.082782 11.850171 8.580745 0.675159 Zn 15.618417 6.590579 7.211893 0.119150 Zn 4.707756 7.001401 12.515297 0.675159 H 13.644282 10.228955 3.321923 0.100419 H 7.532339 2.106111 2.919692 0.101610 H 7.429113 3.537875 5.407619 0.109200 H 5.258243 2.967966 8.560774 0.109707 H 18.937245 11.421783 4.378132 0.132931 H 5.215217 5.348898 3.710091 0.100419 H 15.302784 6.604856 4.112322 0.101610 H 14.112518 7.407272 1.624395 0.109200 H 16.306588 9.364471 12.535268 0.109707 H 1.545323 1.352627 2.653882 0.132931 H 7.544896 2.038646 10.742105 0.100419 H 13.656839 10.161490 11.144336 0.101610 H 13.760065 8.729726 8.656409 0.109200 H 15.930935 9.299635 5.503254 0.109707 H 2.251933 0.845818 9.685896 0.132931 H 15.973961 6.918703 10.353937 0.100419 H 5.886394 5.662745 9.951706 0.101610 H 7.076660 4.860329 12.439633 0.109200 H 4.882590 2.903130 1.528760 0.109707 H 19.643855 10.914974 11.410146 0.132931 H 11.954678 3.427751 3.516007 0.127845 H 9.234500 8.839850 10.548021 0.127845 C 13.765398 11.073462 2.953446 0.123309 C 7.328982 1.218761 2.728421 0.125117 C 7.032101 3.136290 6.145980 0.145174 C 5.853100 2.832148 7.857572 0.154851 C 11.802142 1.486957 3.999810 -0.003543 C 12.490852 0.281265 4.027938 -0.153403 C 10.386495 1.526022 4.504708 0.599095 C 4.422533 5.664355 4.078568 0.123309 C 16.173572 6.339389 4.303593 0.125117 C 14.658462 7.551616 0.886034 0.145174 C 16.128185 8.780969 13.238470 0.154851 C 13.713735 2.593685 3.032204 -0.003543 C 14.416425 1.396086 3.004076 -0.153403 C 14.384728 3.840822 2.527306 0.599095 C 7.423780 1.194139 11.110582 0.123309 C 13.860196 11.048840 11.335607 0.125117 C 14.157077 9.131311 7.918048 0.145174 C 15.336078 9.435453 6.206456 0.154851 C 9.387036 10.780644 10.064218 -0.003543 C 8.698326 11.986336 10.036090 -0.153403 C 10.802683 10.741579 9.559320 0.599095 C 16.766645 6.603246 9.985460 0.123309 C 5.015606 5.928212 9.760435 0.125117 C 6.530716 4.715985 13.177994 0.145174 C 5.060993 3.486632 0.825558 0.154851 C 7.475443 9.673916 11.031824 -0.003543 C 6.772753 10.871515 11.059952 -0.153403 C 6.804450 8.426779 11.536722 0.599095 C 12.420086 2.623875 3.516007 -0.114128 C 13.788043 0.261076 3.516007 0.077109 C 8.769092 9.643726 10.548021 -0.114128 C 7.401135 12.006525 10.548021 0.077109 N 13.608222 11.346600 1.660962 -0.118191 N 7.052595 0.775704 1.511883 -0.116929 N 7.283278 0.244592 3.663679 -0.298535 N 7.224906 1.878827 6.493362 -0.171387 N 6.460398 1.668367 7.614265 -0.188679 N 6.188697 3.767437 6.985603 -0.223950 N 4.263921 5.936661 5.371052 -0.118191 N 16.695419 6.358475 5.520131 -0.116929 N 17.041153 5.893972 3.368335 -0.298535 N 15.652965 6.758302 0.538652 -0.171387 N 16.835064 7.674842 13.481777 -0.188679 N 14.531057 8.597295 0.046411 -0.223950 N 7.580956 0.921001 12.403066 -0.118191 N 14.136583 11.491897 12.552145 -0.116929 N 13.905900 12.023009 10.400349 -0.298535 N 13.964272 10.388774 7.570666 -0.171387 N 14.728780 10.599234 6.449763 -0.188679 N 15.000481 8.500164 7.078425 -0.223950 N 16.925257 6.330940 8.692976 -0.118191 N 4.493759 5.909126 8.543897 -0.116929 N 4.148025 6.373629 10.695693 -0.298535 N 5.536213 5.509299 13.525376 -0.171387 N 4.354114 4.592759 0.582251 -0.188679 N 6.658121 3.670306 14.017617 -0.223950 N 7.628790 10.899628 3.516007 0.520120 N 13.560388 1.367973 10.548021 0.520120 O 10.012431 0.484186 5.130557 -0.570692 O 9.657676 2.481106 4.302186 -0.574616 O 8.803360 10.916576 3.199566 -0.381270 O 15.474487 3.646475 1.901457 -0.570692 O 13.919343 4.948423 2.729828 -0.574616 O 7.029258 9.889448 3.832448 -0.381270 O 11.176747 11.783415 8.933471 -0.570692 O 11.531502 9.786495 9.761842 -0.574616 O 12.385818 1.351025 10.864462 -0.381270 O 5.714691 8.621126 12.162571 -0.570692 O 7.269835 7.319178 11.334200 -0.574616 O 14.159920 2.378153 10.231580 -0.381269 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 13.182693 10.083995 0.179879 0.119150 231.192866 0.58299014E+04 0.25034548E+06 31.230021 25.759477 -0.182600 1.622600 0.999746 77.403526 258.292614 0.334182 0.426819 -1.108087 0.455870 0.185774 -0.034335 0.493466 -0.374819 0.101137 0.006188 -0.760286 1.091659 -0.724259 0.328042 0.396217 36.546246 25.890625 -10.281948 2.575076 42.833012 3.541634 40.915101 0.714467 2 Zn 8.106396 0.417430 5.483283 0.675159 108.521389 0.21210308E+04 0.69571662E+05 18.344843 14.916860 0.402845 1.952993 0.997009 50.296395 138.939375 0.474659 0.393404 -1.149846 0.069377 0.011231 -0.008288 0.070767 0.001431 -0.008093 -0.014085 0.017618 -0.004223 -0.019785 0.002722 0.017064 22.289198 20.708837 -0.569068 -4.536891 18.949392 -1.016177 27.209365 0.001489 3 Zn 5.570761 5.677022 6.852135 0.119150 231.193158 0.58299080E+04 0.25034585E+06 31.230049 25.759494 -0.182604 1.622599 0.999746 77.403577 258.292873 0.334182 0.426819 -1.108087 -0.388096 -0.302845 0.034335 0.493470 -0.517265 0.055725 0.084628 -0.264088 1.091662 -0.724260 0.328042 0.396218 36.546283 29.753132 -12.499595 4.353573 38.970571 0.469741 40.915147 0.714471 4 Zn 16.481422 5.266200 1.548731 0.675159 108.521404 0.21210312E+04 0.69571679E+05 18.344845 14.916862 0.402845 1.952993 0.997009 50.296396 138.939380 0.474659 0.393404 -1.149846 -0.044284 -0.054573 0.008288 0.070767 0.008329 -0.016244 -0.000005 -0.006412 -0.004223 -0.019785 0.002721 0.017064 22.289199 18.894149 0.472828 -3.140245 20.764083 -3.428524 27.209366 0.001489 5 Zn 8.006485 2.183606 13.884149 0.119150 231.192881 0.58299018E+04 0.25034551E+06 31.230025 25.759481 -0.182601 1.622600 0.999746 77.403520 258.292610 0.334182 0.426819 -1.108087 -0.455870 -0.185774 0.034335 0.493465 -0.374819 0.101136 0.006188 -0.760286 1.091660 -0.724259 0.328041 0.396217 36.546251 25.890629 -10.281950 2.575077 42.833019 3.541633 40.915104 0.714466 6 Zn 13.082782 11.850171 8.580745 0.675159 108.521392 0.21210308E+04 0.69571664E+05 18.344844 14.916860 0.402845 1.952993 0.997009 50.296395 138.939378 0.474659 0.393404 -1.149846 -0.069377 -0.011231 0.008288 0.070767 0.001431 -0.008093 -0.014085 0.017618 -0.004223 -0.019785 0.002722 0.017064 22.289199 20.708838 -0.569068 -4.536892 18.949393 -1.016177 27.209366 0.001489 7 Zn 15.618417 6.590579 7.211893 0.119150 231.193125 0.58299068E+04 0.25034578E+06 31.230044 25.759490 -0.182603 1.622600 0.999746 77.403576 258.292853 0.334182 0.426819 -1.108087 0.388096 0.302846 -0.034335 0.493470 -0.517265 0.055725 0.084628 -0.264088 1.091662 -0.724260 0.328042 0.396218 36.546278 29.753128 -12.499594 4.353574 38.970566 0.469740 40.915141 0.714472 8 Zn 4.707756 7.001401 12.515297 0.675159 108.521405 0.21210312E+04 0.69571679E+05 18.344845 14.916861 0.402845 1.952992 0.997009 50.296396 138.939380 0.474659 0.393404 -1.149846 0.044284 0.054573 -0.008288 0.070767 0.008329 -0.016244 -0.000005 -0.006412 -0.004223 -0.019785 0.002721 0.017064 22.289200 18.894149 0.472828 -3.140245 20.764084 -3.428524 27.209366 0.001489 9 H 13.644282 10.228955 3.321923 0.100419 1.473642 0.10937928E+02 0.11582711E+03 2.143622 1.943638 -1.015376 2.397514 0.997414 3.637627 10.491442 0.446585 1.295170 -0.708558 -0.011449 -0.044158 0.023980 0.051537 0.004575 -0.005398 -0.008597 -0.032671 0.020555 -0.021075 0.000899 0.020176 2.214216 1.634613 0.092625 -0.015190 2.931515 -0.542687 2.076520 0.006634 10 H 7.532339 2.106111 2.919692 0.101610 1.367235 0.10282301E+02 0.10848783E+03 2.111141 1.935244 -1.255442 2.283982 0.994524 3.889284 11.636995 0.425014 1.365880 -0.690998 0.014873 0.050477 0.013055 0.054218 0.001634 0.007149 0.004490 -0.045347 0.000642 -0.024824 0.001193 0.023632 2.177368 1.804490 0.196794 0.199917 2.786808 0.352568 1.940805 0.005830 11 H 7.429113 3.537875 5.407619 0.109200 1.509731 0.11222268E+02 0.12121603E+03 2.284410 2.046429 -1.260402 2.289327 0.994470 3.882342 11.814539 0.405213 1.399406 -0.685730 0.026203 0.020505 -0.041476 0.053172 -0.003853 -0.012811 -0.011599 0.009894 0.047973 -0.021102 -0.003442 0.024543 2.391026 2.197077 0.127712 -0.655932 2.082862 -0.417644 2.893138 0.008280 12 H 5.258243 2.967966 8.560774 0.109707 1.177566 0.82669929E+01 0.81433852E+02 1.819816 1.666735 -0.888878 2.465109 0.998988 3.374807 9.315849 0.493437 1.260134 -0.715111 -0.039963 0.006588 0.036202 0.054323 -0.005126 -0.017591 -0.005569 0.001082 0.006864 -0.019928 0.001415 0.018514 1.892048 1.869829 -0.178718 -0.592613 1.626041 0.162706 2.180273 -0.000650 13 H 18.937245 11.421783 4.378132 0.132931 1.202974 0.90837636E+01 0.91869110E+02 1.847897 1.746817 -1.408987 2.216971 0.994885 3.597338 10.154352 0.480775 1.259681 -0.713175 -0.018549 -0.030258 0.018257 0.039912 0.012077 0.000556 -0.007701 -0.009776 -0.000632 -0.014655 -0.000938 0.015593 1.882217 1.905794 0.289755 -0.252781 2.159901 -0.294533 1.580956 0.000077 14 H 5.215217 5.348898 3.710091 0.100419 1.473643 0.10937931E+02 0.11582715E+03 2.143622 1.943638 -1.015376 2.397514 0.997414 3.637627 10.491443 0.446585 1.295170 -0.708558 0.043996 -0.012058 -0.023980 0.051537 -0.011801 -0.010143 -0.000401 0.024373 0.020554 -0.021075 0.000899 0.020176 2.214217 2.689981 -0.513310 -0.478196 1.876148 0.257039 2.076521 0.006634 15 H 15.302784 6.604856 4.112322 0.101610 1.367235 0.10282308E+02 0.10848792E+03 2.111141 1.935244 -1.255442 2.283982 0.994524 3.889285 11.636998 0.425014 1.365879 -0.690998 -0.051180 0.012235 -0.013055 0.054218 -0.018758 0.007453 0.003964 0.025684 0.000642 -0.024824 0.001193 0.023632 2.177368 2.713227 -0.324952 0.405298 1.878072 -0.002175 1.940806 0.005830 16 H 14.112518 7.407272 1.624395 0.109200 1.509732 0.11222272E+02 0.12121607E+03 2.284410 2.046428 -1.260402 2.289328 0.994470 3.882341 11.814532 0.405213 1.399405 -0.685730 -0.030829 -0.012514 0.041476 0.053172 0.002329 -0.016437 -0.005335 -0.011644 0.047972 -0.021101 -0.003442 0.024543 2.391026 2.221472 0.113706 -0.688791 2.058467 -0.360890 2.893137 0.008280 17 H 16.306588 9.364471 12.535268 0.109707 1.177566 0.82669923E+01 0.81433847E+02 1.819816 1.666735 -0.888877 2.465109 0.998988 3.374806 9.315847 0.493437 1.260134 -0.715111 0.014185 0.037937 -0.036202 0.054323 -0.002117 -0.013588 -0.012483 -0.009399 0.006864 -0.019928 0.001415 0.018514 1.892048 1.532139 0.015166 -0.153968 1.963732 -0.594944 2.180273 -0.000650 18 H 1.545323 1.352627 2.653882 0.132931 1.202973 0.90837567E+01 0.91869021E+02 1.847896 1.746816 -1.408987 2.216971 0.994885 3.597338 10.154350 0.480775 1.259680 -0.713175 0.035477 0.001020 -0.018257 0.039912 0.001867 -0.006402 0.004317 0.025788 -0.000632 -0.014655 -0.000938 0.015593 1.882216 2.347136 0.036360 -0.381289 1.718557 -0.072566 1.580955 0.000077 19 H 7.544896 2.038646 10.742105 0.100419 1.473642 0.10937923E+02 0.11582705E+03 2.143621 1.943637 -1.015376 2.397514 0.997414 3.637626 10.491439 0.446585 1.295170 -0.708558 0.011449 0.044158 -0.023980 0.051537 0.004575 -0.005398 -0.008597 -0.032671 0.020554 -0.021075 0.000899 0.020176 2.214216 1.634613 0.092625 -0.015190 2.931515 -0.542687 2.076520 0.006634 20 H 13.656839 10.161490 11.144336 0.101610 1.367235 0.10282307E+02 0.10848791E+03 2.111141 1.935244 -1.255442 2.283982 0.994524 3.889285 11.636998 0.425014 1.365879 -0.690998 -0.014873 -0.050477 -0.013055 0.054218 0.001634 0.007149 0.004490 -0.045347 0.000642 -0.024824 0.001193 0.023632 2.177368 1.804490 0.196794 0.199917 2.786809 0.352568 1.940806 0.005830 21 H 13.760065 8.729726 8.656409 0.109200 1.509731 0.11222269E+02 0.12121603E+03 2.284410 2.046428 -1.260402 2.289327 0.994470 3.882342 11.814538 0.405213 1.399406 -0.685730 -0.026203 -0.020505 0.041476 0.053172 -0.003853 -0.012811 -0.011599 0.009894 0.047972 -0.021102 -0.003442 0.024543 2.391026 2.197077 0.127712 -0.655932 2.082862 -0.417644 2.893138 0.008280 22 H 15.930935 9.299635 5.503254 0.109707 1.177566 0.82669929E+01 0.81433853E+02 1.819816 1.666735 -0.888877 2.465109 0.998988 3.374807 9.315849 0.493437 1.260134 -0.715111 0.039963 -0.006588 -0.036202 0.054323 -0.005126 -0.017591 -0.005569 0.001082 0.006864 -0.019928 0.001415 0.018514 1.892048 1.869829 -0.178718 -0.592613 1.626041 0.162706 2.180273 -0.000650 23 H 2.251933 0.845818 9.685896 0.132931 1.202974 0.90837693E+01 0.91869181E+02 1.847898 1.746818 -1.408988 2.216971 0.994885 3.597339 10.154355 0.480775 1.259680 -0.713175 0.018549 0.030258 -0.018257 0.039912 0.012077 0.000556 -0.007701 -0.009776 -0.000632 -0.014655 -0.000938 0.015593 1.882218 1.905795 0.289755 -0.252781 2.159902 -0.294533 1.580956 0.000077 24 H 15.973961 6.918703 10.353937 0.100419 1.473643 0.10937931E+02 0.11582715E+03 2.143622 1.943638 -1.015377 2.397514 0.997414 3.637627 10.491443 0.446585 1.295170 -0.708558 -0.043996 0.012058 0.023980 0.051537 -0.011801 -0.010143 -0.000401 0.024373 0.020554 -0.021075 0.000899 0.020176 2.214217 2.689981 -0.513310 -0.478196 1.876148 0.257039 2.076521 0.006634 25 H 5.886394 5.662745 9.951706 0.101610 1.367235 0.10282308E+02 0.10848792E+03 2.111141 1.935244 -1.255442 2.283981 0.994524 3.889285 11.636998 0.425014 1.365879 -0.690998 0.051180 -0.012235 0.013055 0.054218 -0.018758 0.007453 0.003964 0.025684 0.000642 -0.024824 0.001193 0.023632 2.177368 2.713227 -0.324952 0.405298 1.878072 -0.002175 1.940806 0.005830 26 H 7.076660 4.860329 12.439633 0.109200 1.509732 0.11222273E+02 0.12121609E+03 2.284411 2.046429 -1.260402 2.289328 0.994470 3.882341 11.814536 0.405212 1.399406 -0.685730 0.030829 0.012514 -0.041476 0.053172 0.002329 -0.016437 -0.005335 -0.011644 0.047972 -0.021102 -0.003442 0.024543 2.391027 2.221473 0.113706 -0.688791 2.058468 -0.360890 2.893139 0.008280 27 H 4.882590 2.903130 1.528760 0.109707 1.177567 0.82669978E+01 0.81433913E+02 1.819817 1.666735 -0.888878 2.465109 0.998988 3.374807 9.315850 0.493437 1.260134 -0.715111 -0.014185 -0.037937 0.036202 0.054323 -0.002117 -0.013588 -0.012483 -0.009399 0.006864 -0.019928 0.001415 0.018514 1.892049 1.532139 0.015166 -0.153968 1.963733 -0.594944 2.180273 -0.000650 28 H 19.643855 10.914974 11.410146 0.132931 1.202973 0.90837564E+01 0.91869022E+02 1.847897 1.746817 -1.408987 2.216971 0.994885 3.597338 10.154352 0.480775 1.259681 -0.713175 -0.035477 -0.001020 0.018257 0.039912 0.001867 -0.006402 0.004317 0.025788 -0.000632 -0.014655 -0.000938 0.015593 1.882217 2.347137 0.036360 -0.381289 1.718557 -0.072566 1.580955 0.000077 29 H 11.954678 3.427751 3.516007 0.127845 1.389861 0.11251856E+02 0.12171886E+03 2.181205 2.063573 -1.296314 2.276433 0.994755 3.804177 11.617544 0.398957 1.419210 -0.682746 -0.019317 0.033365 -0.000000 0.038553 -0.010871 -0.006342 -0.003672 -0.012483 -0.019595 -0.015356 -0.000445 0.015801 2.194412 2.300214 -0.268249 -0.137495 2.608243 -0.079604 1.674779 0.001039 30 H 9.234500 8.839850 10.548021 0.127845 1.389861 0.11251856E+02 0.12171886E+03 2.181204 2.063572 -1.296314 2.276433 0.994755 3.804177 11.617541 0.398957 1.419210 -0.682746 0.019317 -0.033365 0.000000 0.038553 -0.010871 -0.006342 -0.003672 -0.012483 -0.019595 -0.015356 -0.000445 0.015801 2.194411 2.300213 -0.268249 -0.137495 2.608243 -0.079604 1.674779 0.001039 31 C 13.765398 11.073462 2.953446 0.123309 24.932853 0.30341477E+03 0.65706849E+04 7.512581 5.850757 0.352778 2.129517 0.999821 25.924399 73.367080 0.668519 0.423076 -1.051790 -0.004397 0.049942 0.004591 0.050345 -0.004991 -0.026175 -0.015496 0.022735 -0.072950 -0.041989 0.006833 0.035156 8.388541 4.350784 0.822234 1.062507 10.011872 -0.681661 10.802967 0.041497 32 C 7.328982 1.218761 2.728421 0.125117 25.956543 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26.547612 73.570606 0.646833 0.401899 -1.086176 0.097521 -0.052907 -0.064103 0.128136 -0.050395 0.039147 0.004215 0.083219 0.015357 -0.073855 -0.004905 0.078760 10.506738 9.249473 -2.151786 0.331482 6.595054 2.312711 15.675688 0.019972 71 N 17.041153 5.893972 3.368335 -0.298535 37.263074 0.51958452E+03 0.12531344E+05 9.255913 7.281785 0.081497 2.038599 0.999043 28.408917 77.735238 0.663611 0.382693 -1.107792 0.009738 -0.001295 0.116117 0.116532 -0.008847 -0.004815 0.019933 0.072258 -0.147355 -0.057734 -0.004505 0.062238 10.960392 9.480958 -0.943410 2.245019 6.180122 2.338688 17.220097 0.001662 72 N 15.652965 6.758302 0.538652 -0.171387 34.385946 0.44888401E+03 0.10411183E+05 8.713269 6.719669 0.327970 2.135524 0.999631 26.621227 70.847872 0.700079 0.377218 -1.114596 -0.016997 0.109268 -0.098646 0.148187 0.016634 -0.042790 -0.012109 0.051335 0.094790 -0.046391 -0.022058 0.068449 10.404811 8.464002 -3.372983 -1.090641 12.222198 -3.896591 10.528232 0.001188 73 N 16.835064 7.674842 13.481777 -0.188679 35.681233 0.46241376E+03 0.10786112E+05 8.911659 6.822303 0.462877 2.183266 0.999552 26.607495 70.610236 0.695680 0.377453 -1.116365 -0.100284 0.023103 0.104817 0.146892 0.022410 -0.019579 -0.057183 -0.034352 0.045257 -0.045448 -0.032701 0.078149 10.579104 10.725347 -3.681649 -3.891622 10.201478 -0.841448 10.810486 0.003173 74 N 14.531057 8.597295 0.046411 -0.223950 40.230782 0.52301172E+03 0.12791166E+05 10.147129 7.619138 -0.247016 1.956145 0.997191 28.425681 81.537425 0.601694 0.416228 -1.071506 0.065067 -0.047544 -0.005613 0.080782 0.006573 -0.023719 -0.025039 -0.113055 0.110479 -0.079785 0.013987 0.065797 12.263724 10.869394 -6.035180 -1.556218 15.895875 -2.326581 10.025901 0.025203 75 N 7.580956 0.921001 12.403066 -0.118191 35.146992 0.47145081E+03 0.11193855E+05 9.156466 7.145419 0.024011 2.058647 0.997727 26.889467 75.096180 0.635203 0.406116 -1.082060 -0.040927 -0.113881 -0.041574 0.127955 -0.014769 -0.022976 -0.041094 -0.124418 0.089286 -0.086069 0.005443 0.080626 10.690047 5.265632 0.566010 1.694420 11.066072 2.153600 15.738437 0.036918 76 N 14.136583 11.491897 12.552145 -0.116929 34.244662 0.45931886E+03 0.10822101E+05 8.974795 7.016166 0.121112 2.096342 0.997434 26.547608 73.570589 0.646833 0.401899 -1.086176 0.002675 0.110916 -0.064103 0.128136 0.010527 0.023148 0.031850 -0.128999 0.015357 -0.073855 -0.004905 0.078760 10.506733 5.394830 0.061340 2.170690 10.449693 -0.864059 15.675675 0.019972 77 N 13.905900 12.023009 10.400349 -0.298535 37.263059 0.51958438E+03 0.12531340E+05 9.255910 7.281784 0.081497 2.038600 0.999043 28.408914 77.735225 0.663612 0.382693 -1.107792 0.003725 0.009090 0.116117 0.116532 0.026741 0.014889 -0.014100 -0.051710 -0.147355 -0.057734 -0.004505 0.062238 10.960387 6.183720 0.949683 3.145995 9.477355 0.782478 17.220087 0.001662 78 N 13.964272 10.388774 7.570666 -0.171387 34.385956 0.44888419E+03 0.10411188E+05 8.713272 6.719670 0.327970 2.135524 0.999631 26.621227 70.847877 0.700079 0.377218 -1.114596 0.086297 -0.069147 -0.098646 0.148187 0.030553 -0.031807 -0.031080 0.002849 0.094791 -0.046391 -0.022058 0.068449 10.404814 8.377536 -3.323339 -3.922276 12.308666 0.994340 10.528240 0.001187 79 N 14.728780 10.599234 6.449763 -0.188679 35.681233 0.46241385E+03 0.10786115E+05 8.911659 6.822304 0.462877 2.183266 0.999552 26.607495 70.610237 0.695680 0.377453 -1.116365 -0.029898 -0.098472 0.104817 0.146892 -0.003535 -0.059339 0.011492 0.056025 0.045257 -0.045448 -0.032701 0.078149 10.579104 7.151852 -1.629945 -2.667420 13.774970 -2.955944 10.810489 0.003173 80 N 15.000481 8.500164 7.078425 -0.223950 40.230790 0.52301177E+03 0.12791168E+05 10.147132 7.619140 -0.247016 1.956145 0.997191 28.425686 81.537461 0.601694 0.416228 -1.071506 -0.008834 0.080101 -0.005613 0.080782 -0.045504 -0.033524 -0.008102 0.068352 0.110479 -0.079785 0.013988 0.065797 12.263728 9.437690 -5.213175 -2.792537 17.327589 -0.191156 10.025905 0.025203 81 N 16.925257 6.330940 8.692976 -0.118191 35.147049 0.47145169E+03 0.11193882E+05 9.156479 7.145428 0.023999 2.058644 0.997727 26.889487 75.096277 0.635202 0.406116 -1.082060 0.119139 -0.021211 0.041575 0.127956 -0.061170 -0.047078 0.000538 0.037220 0.089287 -0.086068 0.005440 0.080628 10.690063 10.116858 -2.219297 2.711343 6.214866 0.397135 15.738465 0.036918 82 N 4.493759 5.909126 8.543897 -0.116929 34.244681 0.45931910E+03 0.10822108E+05 8.974799 7.016168 0.121111 2.096342 0.997434 26.547611 73.570604 0.646833 0.401899 -1.086176 -0.097521 0.052907 0.064103 0.128136 -0.050395 0.039147 0.004215 0.083219 0.015357 -0.073855 -0.004905 0.078760 10.506738 9.249472 -2.151786 0.331482 6.595054 2.312711 15.675688 0.019972 83 N 4.148025 6.373629 10.695693 -0.298535 37.263074 0.51958452E+03 0.12531344E+05 9.255913 7.281785 0.081497 2.038599 0.999043 28.408917 77.735238 0.663611 0.382693 -1.107792 -0.009738 0.001295 -0.116117 0.116532 -0.008847 -0.004815 0.019933 0.072258 -0.147355 -0.057734 -0.004505 0.062238 10.960392 9.480958 -0.943410 2.245020 6.180122 2.338688 17.220097 0.001662 84 N 5.536213 5.509299 13.525376 -0.171387 34.385947 0.44888402E+03 0.10411183E+05 8.713270 6.719669 0.327970 2.135524 0.999631 26.621227 70.847875 0.700079 0.377218 -1.114596 0.016997 -0.109268 0.098646 0.148187 0.016634 -0.042790 -0.012109 0.051335 0.094791 -0.046391 -0.022058 0.068449 10.404812 8.464003 -3.372984 -1.090642 12.222199 -3.896591 10.528233 0.001188 85 N 4.354114 4.592759 0.582251 -0.188679 35.681232 0.46241373E+03 0.10786111E+05 8.911659 6.822303 0.462878 2.183266 0.999552 26.607494 70.610234 0.695680 0.377453 -1.116365 0.100284 -0.023103 -0.104817 0.146892 0.022410 -0.019579 -0.057183 -0.034352 0.045257 -0.045448 -0.032701 0.078149 10.579104 10.725347 -3.681649 -3.891622 10.201478 -0.841448 10.810486 0.003173 86 N 6.658121 3.670306 14.017617 -0.223950 40.230787 0.52301179E+03 0.12791168E+05 10.147131 7.619139 -0.247016 1.956145 0.997191 28.425683 81.537437 0.601694 0.416228 -1.071506 -0.065067 0.047544 0.005613 0.080782 0.006573 -0.023719 -0.025039 -0.113055 0.110479 -0.079785 0.013987 0.065797 12.263725 10.869395 -6.035181 -1.556218 15.895878 -2.326582 10.025903 0.025203 87 N 7.628790 10.899628 3.516007 0.520120 19.742916 0.20959234E+03 0.40625009E+04 6.091741 4.695097 0.210516 2.191954 0.999164 20.001387 50.428252 0.801204 0.394407 -1.090279 0.031334 -0.054121 0.000000 0.062538 0.005291 0.027699 0.016037 0.006075 0.240098 -0.046117 -0.042290 0.088407 6.752594 7.922839 -0.593633 -1.043747 8.604509 -0.604284 3.730434 0.002861 88 N 13.560388 1.367973 10.548021 0.520120 19.742921 0.20959239E+03 0.40625023E+04 6.091742 4.695097 0.210516 2.191954 0.999164 20.001390 50.428261 0.801204 0.394407 -1.090279 -0.031334 0.054121 0.000000 0.062538 0.005291 0.027699 0.016037 0.006075 0.240097 -0.046117 -0.042290 0.088407 6.752595 7.922841 -0.593633 -1.043747 8.604510 -0.604285 3.730434 0.002860 89 O 10.012431 0.484186 5.130557 -0.570692 33.201166 0.48590812E+03 0.11383616E+05 8.127401 6.715118 0.394056 2.169620 0.998545 27.436815 71.079896 0.751269 0.348004 -1.148457 -0.007349 0.045925 -0.011826 0.047989 0.048477 -0.026104 -0.015106 0.026358 -0.029400 -0.045882 -0.020951 0.066833 9.417966 12.359356 3.330875 -3.498461 8.445635 -2.854330 7.448907 -0.000085 90 O 9.657676 2.481106 4.302186 -0.574616 31.349355 0.48990173E+03 0.11537109E+05 7.923377 6.895542 0.832020 2.312534 0.997770 27.717794 72.742514 0.714593 0.363965 -1.132069 0.022166 -0.011960 0.013958 0.028796 -0.037339 0.057170 0.047510 -0.004944 0.021543 -0.094986 0.033428 0.061558 8.616553 12.244319 -2.503764 -0.394452 7.928268 -0.251664 5.677072 0.001516 91 O 8.803360 10.916576 3.199566 -0.381270 30.966190 0.46439210E+03 0.10846368E+05 8.111211 6.956621 0.511124 2.232428 0.997889 26.400902 70.161313 0.671063 0.390790 -1.106456 -0.076044 0.002676 0.023904 0.079757 0.048796 0.015638 0.006054 0.283732 0.187970 -0.181399 0.058243 0.123156 8.652732 13.882590 -0.931995 -1.921734 6.363840 0.072744 5.711765 0.008093 92 O 15.474487 3.646475 1.901457 -0.570692 33.201162 0.48590801E+03 0.11383613E+05 8.127400 6.715117 0.394056 2.169620 0.998545 27.436814 71.079893 0.751269 0.348004 -1.148457 -0.036168 0.029240 0.011826 0.047989 0.035822 -0.026098 -0.015116 0.070441 -0.029400 -0.045882 -0.020951 0.066833 9.417965 12.292491 3.369264 -4.217284 8.512497 -1.612744 7.448906 -0.000085 93 O 13.919343 4.948423 2.729828 -0.574616 31.349354 0.48990176E+03 0.11537109E+05 7.923377 6.895542 0.832021 2.312534 0.997770 27.717793 72.742509 0.714593 0.363965 -1.132069 -0.000665 -0.025178 -0.013958 0.028796 -0.020960 0.069668 0.025923 -0.061999 0.021543 -0.094986 0.033428 0.061558 8.616553 6.836026 0.601384 -0.414653 13.336560 -0.216772 5.677072 0.001516 94 O 7.029258 9.889448 3.832448 -0.381270 30.966213 0.46439244E+03 0.10846378E+05 8.111215 6.956624 0.511124 2.232428 0.997889 26.400905 70.161331 0.671063 0.390790 -1.106456 0.035543 0.067280 -0.023904 0.079758 0.147118 0.013037 0.010548 -0.058767 0.187970 -0.181399 0.058243 0.123156 8.652737 7.422998 2.776752 -0.893772 12.823446 -1.702801 5.711768 0.008092 95 O 11.176747 11.783415 8.933471 -0.570692 33.201170 0.48590819E+03 0.11383618E+05 8.127402 6.715118 0.394056 2.169620 0.998545 27.436815 71.079900 0.751269 0.348004 -1.148457 0.007349 -0.045925 0.011826 0.047989 0.048477 -0.026104 -0.015106 0.026358 -0.029400 -0.045882 -0.020951 0.066833 9.417967 12.359358 3.330876 -3.498461 8.445636 -2.854331 7.448908 -0.000085 96 O 11.531502 9.786495 9.761842 -0.574616 31.349352 0.48990167E+03 0.11537107E+05 7.923376 6.895541 0.832020 2.312534 0.997770 27.717793 72.742510 0.714593 0.363965 -1.132069 -0.022166 0.011960 -0.013958 0.028796 -0.037339 0.057170 0.047510 -0.004945 0.021543 -0.094986 0.033428 0.061558 8.616553 12.244318 -2.503764 -0.394452 7.928268 -0.251664 5.677072 0.001516 97 O 12.385818 1.351025 10.864462 -0.381270 30.966183 0.46439196E+03 0.10846364E+05 8.111209 6.956619 0.511125 2.232428 0.997889 26.400902 70.161307 0.671063 0.390790 -1.106456 0.076044 -0.002676 -0.023904 0.079757 0.048795 0.015638 0.006054 0.283732 0.187969 -0.181399 0.058243 0.123155 8.652729 13.882587 -0.931995 -1.921733 6.363839 0.072745 5.711763 0.008094 98 O 5.714691 8.621126 12.162571 -0.570692 33.201165 0.48590807E+03 0.11383615E+05 8.127401 6.715118 0.394056 2.169620 0.998545 27.436814 71.079896 0.751269 0.348004 -1.148457 0.036168 -0.029240 -0.011826 0.047989 0.035822 -0.026098 -0.015116 0.070441 -0.029400 -0.045882 -0.020951 0.066833 9.417966 12.292492 3.369264 -4.217284 8.512498 -1.612745 7.448907 -0.000085 99 O 7.269835 7.319178 11.334200 -0.574616 31.349356 0.48990179E+03 0.11537110E+05 7.923377 6.895542 0.832020 2.312534 0.997770 27.717794 72.742512 0.714593 0.363964 -1.132069 0.000665 0.025178 0.013958 0.028796 -0.020960 0.069668 0.025923 -0.061999 0.021543 -0.094986 0.033428 0.061558 8.616553 6.836026 0.601384 -0.414653 13.336561 -0.216772 5.677072 0.001516 100 O 14.159920 2.378153 10.231580 -0.381269 30.966208 0.46439236E+03 0.10846376E+05 8.111213 6.956623 0.511124 2.232428 0.997889 26.400908 70.161333 0.671063 0.390790 -1.106456 -0.035543 -0.067280 0.023904 0.079758 0.147117 0.013037 0.010548 -0.058766 0.187969 -0.181399 0.058243 0.123156 8.652735 7.422997 2.776751 -0.893772 12.823442 -1.702801 5.711767 0.008093 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 3.828403 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= 159736 The rms potential error without charges in kcal/mol is= 7.92165 The rms potential error with partial charges in kcal/mol is= 3.43535 The RRMSE value at monopole order= 0.43367 The rms potential error with partial charges and cloud penetration in kcal/mol is= 3.41436 The RRMSE value at monopole order with cloud penetration is= 0.43102 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 1.10488 The RRMSE value at dipole order= 0.13948 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 1.08999 The RRMSE value at dipole order with cloud penetration= 0.13760 ****************************************************** 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.