82 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 7.977000 0.000000 0.000000 }, { 3.988500 8.381482 0.000000 }, { 2.967089 -0.000007 15.571741 }] Zn 4.895971 2.943908 7.852985 0.790376 Zn 7.531663 2.943905 15.504627 0.790580 Zn 10.036618 5.437567 7.718756 0.790376 Zn 7.400926 5.437570 0.067114 0.790580 Zn 8.718772 1.080707 3.892935 0.816982 Zn 6.213817 7.300768 11.678806 0.816982 H 9.219239 1.750049 9.257400 0.130869 H 4.611010 0.807972 5.686800 0.368743 H 3.599301 0.377165 4.680865 0.364446 H 8.553419 3.694555 5.574683 0.115563 H 11.185395 1.750047 14.100211 0.131027 H 4.849534 0.807974 2.099071 0.369738 H 5.861244 0.377165 3.105005 0.362958 H 8.884126 3.694556 2.211187 0.113544 H 5.713350 6.631426 6.314341 0.130870 H 10.321579 7.573503 9.884941 0.368743 H 11.333288 8.004310 10.890876 0.364446 H 6.379170 4.686920 9.997058 0.115563 H 3.747194 6.631428 1.471530 0.131027 H 10.083055 7.573501 13.472670 0.369738 H 9.071345 8.004310 12.466736 0.362959 H 6.048463 4.686919 13.360554 0.113544 C 7.038095 1.592478 7.807671 0.571139 C 9.320180 1.042652 8.661002 -0.140334 C 12.423118 8.073040 6.881152 -0.065346 C 8.284365 0.761035 7.767184 -0.038870 C 3.054644 1.959588 5.657214 0.569590 C 9.374388 3.292244 5.742858 0.171689 C 11.397385 7.672406 5.851860 0.628232 C 2.422449 1.592482 -0.021800 0.572037 C 11.084453 1.042650 14.696609 -0.138966 C 5.014427 8.073043 0.904718 -0.063663 C 1.176180 0.761039 0.018686 -0.041631 C 6.405900 1.959590 2.128657 0.566099 C 8.063156 3.292245 2.043012 0.172379 C 6.040159 7.672408 1.934010 0.628394 C 7.894494 6.788997 7.764070 0.571139 C 5.612409 7.338823 6.910739 -0.140335 C 2.509471 0.308435 8.690589 -0.065346 C 6.648224 7.620440 7.804557 -0.038870 C 11.877945 6.421887 9.914527 0.569590 C 5.558201 5.089231 9.828883 0.171689 C 3.535204 0.709069 9.719881 0.628232 C 9.543051 6.789000 0.021800 0.572037 C 3.848136 7.338825 0.875132 -0.138963 C 9.918162 0.308432 14.667023 -0.063660 C 10.789320 7.620443 -0.018686 -0.041632 C 8.526689 6.421885 13.443084 0.566099 C 6.869433 5.089230 13.528729 0.172379 C 8.892430 0.709067 13.637731 0.628393 N 3.341546 2.864788 6.597747 -0.343786 N 3.852406 0.921961 5.297506 -0.734174 N 9.810831 2.192593 5.102860 -0.443913 N 10.235415 3.733109 6.632004 -0.184406 N 6.118999 2.864790 1.188124 -0.342813 N 5.608138 0.921962 2.488364 -0.731810 N 7.626713 2.192594 2.683011 -0.442220 N 7.202129 3.733112 1.153866 -0.184692 N 11.591043 5.516687 8.973994 -0.343786 N 11.080183 7.459514 10.274235 -0.734174 N 5.121758 6.188882 10.468881 -0.443913 N 4.697174 4.648366 8.939737 -0.184406 N 8.813590 5.516685 14.383617 -0.342813 N 9.324451 7.459513 13.083377 -0.731810 N 7.305876 6.188881 12.888730 -0.442220 N 7.730460 4.648363 14.417875 -0.184692 O 6.080240 1.305832 7.050884 -0.546382 O 6.961887 2.561377 8.592487 -0.540955 O 10.646584 6.693449 6.085436 -0.530599 O 11.406425 8.244024 4.722909 -0.550137 O 3.380304 1.305835 0.734986 -0.545720 O 5.465746 2.561374 14.765125 -0.541657 O 6.790960 6.693451 1.700434 -0.531149 O 6.031120 8.244024 3.062961 -0.551163 O 8.852349 7.075643 8.520857 -0.546382 O 7.970702 5.820098 6.979254 -0.540955 O 4.286005 1.688026 9.486305 -0.530599 O 3.526164 0.137451 10.848832 -0.550137 O 11.552285 7.075640 14.836755 -0.545720 O 9.466843 5.820101 0.806616 -0.541657 O 8.141629 1.688024 13.871307 -0.531149 O 8.901469 0.137451 12.508780 -0.551163 The following XYZ coordinates are in angstroms. Other properties are in atomic units. The sperically averaged electron density of each atom fit to a function of the form exp(a - br) eigen_1, eigen_2 and eigen_3 are the three eigenvalues of traceless quadrupole moment tensor atom number atomic symbol X Y Z net charge C6 coefficient C8 coefficient C10 coefficient fluctuating dipole atomic polarizability isotropic forcefield polarizability a b squared Pearson coefficient wp_QDO m_QDO q_QDO dipole_x dipole_y dipole_z dipole Qxy Qxz Qyz Q(x^2-y^2) Q(3z^2 - R^2) eigen_1 eigen_2 eigen_3 static polarizability alpha(xx) alpha(xy) alpha(xz) alpha(yy) alpha(yz) alpha(zz) atomic spin moment 1 Zn 4.895971 2.943908 7.852985 0.790376 93.715538 0.19792489E+04 0.63925407E+05 16.958261 14.633387 0.499678 1.996352 0.997221 48.300410 133.196880 0.467426 0.405715 -1.138925 0.055766 -0.048411 0.017229 0.075831 0.019901 -0.056386 -0.077085 0.032516 0.100743 -0.086798 -0.027150 0.113948 18.918920 20.624503 -4.193971 1.384830 22.144025 1.953368 13.988231 -0.000005 2 Zn 7.531663 2.943905 15.504627 0.790580 93.690410 0.19785215E+04 0.63896663E+05 16.956854 14.631677 0.497266 1.995890 0.997150 48.289289 133.164983 0.467401 0.405769 -1.138876 -0.055635 -0.048089 -0.017819 0.075666 -0.020749 -0.056861 0.076212 0.031739 0.100753 -0.085618 -0.028408 0.114027 18.918300 20.624746 4.194084 1.384908 22.144084 -1.952902 13.986069 -0.000005 3 Zn 10.036618 5.437567 7.718756 0.790376 93.715545 0.19792491E+04 0.63925416E+05 16.958262 14.633388 0.499678 1.996351 0.997221 48.300412 133.196888 0.467426 0.405715 -1.138925 -0.055766 0.048411 -0.017229 0.075831 0.019901 -0.056386 -0.077085 0.032516 0.100743 -0.086798 -0.027150 0.113948 18.918921 20.624504 -4.193972 1.384829 22.144027 1.953368 13.988232 -0.000005 4 Zn 7.400926 5.437570 0.067114 0.790580 93.690420 0.19785217E+04 0.63896674E+05 16.956855 14.631678 0.497266 1.995890 0.997150 48.289292 133.164994 0.467401 0.405769 -1.138876 0.055635 0.048089 0.017819 0.075666 -0.020749 -0.056861 0.076212 0.031739 0.100753 -0.085618 -0.028408 0.114027 18.918301 20.624746 4.194084 1.384907 22.144088 -1.952902 13.986069 -0.000005 5 Zn 8.718772 1.080707 3.892935 0.816982 90.291087 0.18840862E+04 0.59973875E+05 16.305286 14.135081 0.418438 1.989854 0.996535 46.826745 127.273957 0.483858 0.397674 -1.147177 -0.000317 -0.072493 -0.000332 0.072495 0.000170 -0.010375 -0.000247 0.017036 -0.137945 -0.047347 0.014471 0.032876 18.159028 15.199391 0.000720 2.824050 14.574419 0.002391 24.703274 -0.000004 6 Zn 6.213817 7.300768 11.678806 0.816982 90.291097 0.18840864E+04 0.59973884E+05 16.305287 14.135081 0.418438 1.989854 0.996535 46.826748 127.273968 0.483858 0.397674 -1.147177 0.000317 0.072493 0.000332 0.072495 0.000169 -0.010375 -0.000247 0.017036 -0.137945 -0.047347 0.014471 0.032876 18.159029 15.199392 0.000720 2.824049 14.574421 0.002391 24.703275 -0.000004 7 H 9.219239 1.750049 9.257400 0.130869 1.063744 0.83192979E+01 0.82807254E+02 1.755495 1.717927 -1.035879 2.402848 0.997349 3.490371 9.968938 0.462563 1.330313 -0.699278 -0.002472 0.029843 0.028191 0.041127 0.002917 0.005592 0.015904 -0.006428 0.017899 -0.013365 -0.007310 0.020675 1.748425 1.595024 -0.117335 -0.011785 1.889347 0.316134 1.760904 -0.000001 8 H 4.611010 0.807972 5.686800 0.368743 0.437950 0.25492528E+01 0.19566137E+02 1.118308 1.064627 -1.241365 2.439842 0.999880 2.502987 7.055306 0.478631 1.667298 -0.637685 0.015187 -0.008108 0.006559 0.018423 -0.009686 0.002355 0.012386 -0.010827 -0.014452 -0.016561 -0.001404 0.017965 1.143132 1.402365 -0.086520 0.214801 0.946429 -0.018825 1.080604 0.000000 9 H 3.599301 0.377165 4.680865 0.364446 0.468726 0.28189279E+01 0.21906383E+02 1.118005 1.079401 -1.184374 2.463625 0.999977 2.377437 6.468775 0.508518 1.549934 -0.657740 -0.000491 -0.015335 -0.010820 0.018774 -0.016244 0.003049 0.009338 0.000705 -0.028208 -0.019554 -0.002055 0.021609 1.132406 1.031511 0.062592 0.097871 1.091952 0.216972 1.273756 -0.000001 10 H 8.553419 3.694555 5.574683 0.115563 1.079199 0.76800646E+01 0.74795596E+02 1.759532 1.640829 -0.895626 2.471559 0.998870 3.402232 9.554877 0.478412 1.314598 -0.702635 -0.049972 0.026763 -0.010549 0.057661 -0.009016 0.009257 0.003282 0.016640 -0.027378 -0.016078 -0.002711 0.018789 1.791700 2.172094 -0.437248 0.146265 1.725710 -0.027998 1.477296 -0.000001 11 H 11.185395 1.750047 14.100211 0.131027 1.063051 0.83129563E+01 0.82738058E+02 1.755763 1.718116 -1.044755 2.399681 0.997326 3.489103 9.968767 0.462142 1.331621 -0.699024 0.002071 0.029987 -0.028213 0.041224 -0.002724 0.005259 -0.015811 -0.006245 0.017096 -0.013326 -0.006974 0.020300 1.748699 1.595081 0.117393 -0.011875 1.889816 -0.316421 1.761201 -0.000001 12 H 4.849534 0.807974 2.099071 0.369738 0.436816 0.25405322E+01 0.19479369E+02 1.115668 1.062242 -1.239450 2.441086 0.999911 2.497142 7.031549 0.479626 1.665534 -0.637956 -0.015143 -0.008111 -0.006948 0.018530 0.009836 0.002290 -0.012348 -0.010972 -0.014458 -0.016569 -0.001517 0.018086 1.140379 1.398506 0.085976 0.214147 0.944391 0.018649 1.078240 0.000000 13 H 5.861244 0.377165 3.105005 0.362958 0.470823 0.28375093E+01 0.22105056E+02 1.125128 1.085996 -1.185121 2.463372 0.999978 2.390976 6.530995 0.504430 1.558658 -0.656282 0.000095 -0.015722 0.010756 0.019049 0.016236 0.002991 -0.009304 0.000587 -0.028025 -0.019470 -0.002111 0.021581 1.139734 1.037675 -0.063088 0.098748 1.098944 -0.219274 1.282583 -0.000001 14 H 8.884126 3.694556 2.211187 0.113544 1.086009 0.77336158E+01 0.75375626E+02 1.758926 1.640297 -0.877650 2.476443 0.999091 3.409917 9.550160 0.481686 1.304649 -0.704648 0.050829 0.026863 0.010024 0.058358 0.009229 0.009593 -0.003147 0.016768 -0.027834 -0.016333 -0.002873 0.019207 1.791063 2.171229 0.437005 0.146175 1.725121 0.027986 1.476838 -0.000001 15 H 5.713350 6.631426 6.314341 0.130870 1.063743 0.83192916E+01 0.82807176E+02 1.755494 1.717926 -1.035878 2.402848 0.997349 3.490370 9.968934 0.462563 1.330313 -0.699278 0.002472 -0.029843 -0.028191 0.041127 0.002917 0.005592 0.015904 -0.006428 0.017899 -0.013365 -0.007310 0.020675 1.748424 1.595023 -0.117335 -0.011784 1.889346 0.316134 1.760903 -0.000001 16 H 10.321579 7.573503 9.884941 0.368743 0.437950 0.25492522E+01 0.19566132E+02 1.118308 1.064627 -1.241365 2.439842 0.999880 2.502987 7.055307 0.478631 1.667298 -0.637685 -0.015187 0.008108 -0.006559 0.018423 -0.009686 0.002355 0.012386 -0.010827 -0.014452 -0.016561 -0.001404 0.017965 1.143132 1.402365 -0.086520 0.214801 0.946429 -0.018825 1.080604 0.000000 17 H 11.333288 8.004310 10.890876 0.364446 0.468726 0.28189269E+01 0.21906375E+02 1.118005 1.079402 -1.184375 2.463625 0.999977 2.377437 6.468777 0.508517 1.549935 -0.657740 0.000491 0.015335 0.010820 0.018774 -0.016244 0.003049 0.009338 0.000705 -0.028208 -0.019554 -0.002055 0.021609 1.132407 1.031512 0.062592 0.097871 1.091952 0.216972 1.273756 -0.000001 18 H 6.379170 4.686920 9.997058 0.115563 1.079199 0.76800677E+01 0.74795631E+02 1.759532 1.640829 -0.895626 2.471559 0.998870 3.402233 9.554879 0.478412 1.314598 -0.702636 0.049972 -0.026763 0.010549 0.057661 -0.009016 0.009257 0.003282 0.016640 -0.027378 -0.016078 -0.002711 0.018789 1.791700 2.172094 -0.437248 0.146265 1.725710 -0.027998 1.477296 -0.000001 19 H 3.747194 6.631428 1.471530 0.131027 1.063052 0.83129679E+01 0.82738196E+02 1.755764 1.718117 -1.044755 2.399681 0.997326 3.489105 9.968772 0.462142 1.331620 -0.699024 -0.002071 -0.029987 0.028213 0.041224 -0.002724 0.005259 -0.015811 -0.006245 0.017096 -0.013326 -0.006974 0.020300 1.748700 1.595081 0.117393 -0.011875 1.889817 -0.316422 1.761201 -0.000001 20 H 10.083055 7.573501 13.472670 0.369738 0.436816 0.25405322E+01 0.19479369E+02 1.115668 1.062242 -1.239450 2.441086 0.999911 2.497142 7.031549 0.479626 1.665534 -0.637956 0.015143 0.008111 0.006948 0.018530 0.009836 0.002290 -0.012348 -0.010972 -0.014458 -0.016569 -0.001517 0.018086 1.140379 1.398506 0.085976 0.214147 0.944391 0.018649 1.078240 0.000000 21 H 9.071345 8.004310 12.466736 0.362959 0.470823 0.28375099E+01 0.22105062E+02 1.125127 1.085996 -1.185121 2.463372 0.999978 2.390976 6.530995 0.504430 1.558657 -0.656282 -0.000095 0.015722 -0.010756 0.019049 0.016236 0.002991 -0.009304 0.000587 -0.028025 -0.019470 -0.002111 0.021581 1.139734 1.037675 -0.063088 0.098748 1.098943 -0.219274 1.282582 -0.000001 22 H 6.048463 4.686919 13.360554 0.113544 1.086009 0.77336189E+01 0.75375669E+02 1.758927 1.640298 -0.877651 2.476443 0.999091 3.409918 9.550166 0.481686 1.304650 -0.704648 -0.050829 -0.026863 -0.010024 0.058358 0.009229 0.009593 -0.003147 0.016768 -0.027834 -0.016333 -0.002873 0.019207 1.791064 2.171230 0.437005 0.146175 1.725122 0.027986 1.476839 -0.000001 23 C 7.038095 1.592478 7.807671 0.571139 22.671318 0.25845496E+03 0.54172610E+04 7.481008 5.740935 -0.162210 1.998457 0.999115 23.009688 65.641311 0.611082 0.478202 -1.012504 -0.052429 0.014880 0.012104 0.055827 0.044422 -0.031991 -0.050618 -0.024118 0.090121 -0.061584 -0.028677 0.090262 8.679856 12.211892 -3.510129 0.661229 8.068192 1.453108 5.759484 0.000008 24 C 9.320180 1.042652 8.661002 -0.140334 32.378819 0.47294425E+03 0.11486666E+05 9.141624 7.494611 -0.367790 1.852190 0.997612 31.192006 94.628526 0.566243 0.445368 -1.034515 0.001711 -0.014615 -0.016742 0.022289 0.018473 -0.020114 0.007664 -0.044554 0.066582 -0.046755 0.017831 0.028924 10.204585 14.353597 -2.737108 3.174333 8.052262 0.597415 8.207897 -0.000003 25 C 12.423118 8.073040 6.881152 -0.065346 35.029034 0.49368866E+03 0.11998301E+05 9.524238 7.617507 -0.274968 1.902533 0.998835 29.228748 85.827994 0.571789 0.440762 -1.047717 0.029601 -0.003471 0.038878 0.048987 0.011901 -0.023114 -0.017836 -0.003493 -0.000451 -0.024896 -0.010622 0.035518 10.742760 13.299474 -2.089259 3.304803 8.856665 1.873498 10.072143 0.000003 26 C 8.284365 0.761035 7.767184 -0.038870 36.645855 0.48480724E+03 0.11723662E+05 9.840130 7.528042 -0.222578 1.930666 0.998310 28.672347 83.856727 0.577811 0.438355 -1.049639 0.038454 -0.024549 0.010191 0.046747 0.013633 0.000258 0.001372 0.000917 -0.018592 -0.010689 -0.006107 0.016796 11.645519 16.384891 -4.575105 1.964485 10.025671 1.674403 8.525996 0.000004 27 C 3.054644 1.959588 5.657214 0.569590 22.361348 0.26696359E+03 0.56321481E+04 7.398715 5.828799 -0.271508 1.966373 0.999611 22.661865 64.524258 0.608340 0.477241 -1.014623 0.017729 -0.038343 -0.022430 0.047829 -0.030957 0.004430 0.003534 -0.008607 -0.052938 -0.026186 -0.013893 0.040079 8.188587 8.890302 -3.055994 0.376169 8.987721 2.525585 6.687738 0.000004 28 C 9.374388 3.292244 5.742858 0.171689 23.159907 0.30471940E+03 0.66105138E+04 7.231070 5.955848 0.179956 2.080641 0.999590 25.592555 72.652660 0.646774 0.436534 -1.042878 0.035500 -0.035687 -0.023877 0.055713 -0.000835 -0.023476 -0.032688 0.006724 -0.037908 -0.045297 0.008069 0.037228 7.748382 8.504037 -1.710911 1.390083 8.278384 2.025086 6.462726 -0.000005 29 C 11.397385 7.672406 5.851860 0.628232 23.835073 0.25469692E+03 0.53021531E+04 7.619863 5.688067 -0.164541 2.001341 0.999004 22.313702 62.785631 0.617647 0.476362 -1.016697 -0.047137 -0.018190 -0.057067 0.076219 -0.087506 -0.031535 0.044610 0.030954 -0.097469 -0.078833 -0.044322 0.123154 8.718058 7.732110 2.474541 0.832410 7.995670 -2.666888 10.426395 0.000007 30 C 2.422449 1.592482 -0.021800 0.572037 22.685144 0.25862377E+03 0.54221703E+04 7.486445 5.744510 -0.165140 1.997312 0.999059 23.021237 65.701797 0.610566 0.478485 -1.012263 0.051501 0.014746 -0.013269 0.055189 -0.043097 -0.032600 0.050074 -0.024738 0.091216 -0.060366 -0.029322 0.089688 8.686925 12.223199 3.514912 0.660996 8.074895 -1.454034 5.762680 0.000008 31 C 11.084453 1.042650 14.696609 -0.138966 32.329221 0.47202437E+03 0.11458489E+05 9.130867 7.485684 -0.371008 1.851855 0.997626 31.160831 94.502995 0.566778 0.445174 -1.034651 -0.000194 -0.015127 0.018662 0.024023 -0.018046 -0.020532 -0.007811 -0.043782 0.065504 -0.046361 0.017440 0.028922 10.192675 14.335609 2.733185 3.169747 8.043731 -0.598115 8.198686 -0.000003 32 C 5.014427 8.073043 0.904718 -0.063663 35.079949 0.49451709E+03 0.12027963E+05 9.548322 7.635608 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7.305876 6.188881 12.888730 -0.442220 39.068627 0.58736113E+03 0.14603040E+05 9.457302 7.708628 0.094555 2.034957 0.997685 29.898289 82.990849 0.649363 0.379385 -1.110495 0.013448 -0.063735 0.056147 0.085997 0.050920 -0.019401 -0.019680 -0.018871 -0.144880 -0.054319 -0.027447 0.081766 10.546777 10.679593 0.353449 3.309924 10.030661 -3.802219 10.930078 -0.000003 66 N 7.730460 4.648363 14.417875 -0.184692 35.258592 0.50172573E+03 0.12000775E+05 8.934737 7.197616 0.161836 2.074641 0.998981 27.576778 75.258795 0.661334 0.387206 -1.104044 0.084266 0.130848 -0.081599 0.175728 0.048980 0.037612 0.025985 0.082266 -0.130911 -0.060675 -0.039289 0.099964 10.046278 8.554152 1.269729 1.455948 13.311089 -3.993610 8.273592 -0.000002 67 O 6.080240 1.305832 7.050884 -0.546382 35.370089 0.57662488E+03 0.14108080E+05 8.619330 7.495437 0.188994 2.123703 0.994114 27.485565 72.912695 0.685172 0.365369 -1.133872 0.005114 -0.014912 0.030488 0.034323 0.024134 0.031713 -0.012999 0.054455 0.012829 -0.050170 0.000097 0.050073 9.387337 13.820690 -1.214249 2.591709 6.754293 0.770064 7.587028 -0.000000 68 O 6.961887 2.561377 8.592487 -0.540955 32.908076 0.52086088E+03 0.12421709E+05 8.130570 7.067980 0.477857 2.210195 0.996563 27.340628 71.567240 0.714079 0.359667 -1.138529 -0.016579 -0.030001 0.003723 0.034479 -0.012277 -0.040386 0.016897 -0.068692 0.018071 -0.061549 0.009967 0.051581 8.730749 8.566263 -2.544316 -1.014843 10.792521 2.881764 6.833463 -0.000006 69 O 10.646584 6.693449 6.085436 -0.530599 35.353222 0.51218409E+03 0.12152853E+05 8.506538 6.984109 0.322469 2.158761 0.997505 27.123847 70.615592 0.722814 0.357131 -1.141552 -0.006530 0.013928 -0.006366 0.016648 -0.010353 -0.077176 -0.025646 -0.019426 -0.175539 -0.110933 0.043069 0.067864 9.412260 9.046321 4.718034 -1.993584 12.029877 -3.140395 7.160584 -0.000006 70 O 11.406425 8.244024 4.722909 -0.550137 38.760976 0.53359691E+03 0.12778803E+05 9.039528 7.101536 0.407959 2.196863 0.995571 27.046929 70.518133 0.721617 0.354423 -1.144838 -0.011359 -0.022677 0.016695 0.030364 -0.024596 -0.046293 -0.057512 -0.014583 0.026908 -0.085890 0.017720 0.068170 10.464464 6.562918 0.959868 -1.015455 8.480090 -5.755893 16.350384 -0.000004 71 O 3.380304 1.305835 0.734986 -0.545720 35.340405 0.57601472E+03 0.14089387E+05 8.614574 7.491466 0.188527 2.123813 0.993991 27.471838 72.865955 0.685356 0.365369 -1.133875 -0.005778 -0.014982 -0.030880 0.034806 -0.023625 0.031582 0.013244 0.054502 0.011363 -0.049854 0.000022 0.049833 9.382214 13.813655 1.213367 2.590461 6.750566 -0.769207 7.582422 -0.000000 72 O 5.465746 2.561374 14.765125 -0.541657 32.916672 0.52100310E+03 0.12426161E+05 8.132664 7.069574 0.480496 2.211140 0.996563 27.340080 71.572857 0.713891 0.359731 -1.138459 0.016899 -0.028824 -0.004148 0.033669 0.012117 -0.040130 -0.016518 -0.067720 0.019158 -0.061008 0.010116 0.050892 8.733274 8.569098 2.545938 -1.015616 10.796158 -2.882443 6.834567 -0.000006 73 O 6.790960 6.693451 1.700434 -0.531149 35.378254 0.51260752E+03 0.12165519E+05 8.511052 6.987375 0.321414 2.158384 0.997486 27.131589 70.645349 0.722580 0.357169 -1.141511 0.006783 0.013341 0.005890 0.016084 0.010638 -0.077037 0.025053 -0.017619 -0.175195 -0.110416 0.042278 0.068137 9.417686 9.052488 -4.722208 -1.994591 12.036880 3.141862 7.163690 -0.000006 74 O 6.031120 8.244024 3.062961 -0.551163 38.783549 0.53397581E+03 0.12790218E+05 9.043027 7.104177 0.412187 2.198130 0.995720 27.056279 70.550263 0.721460 0.354436 -1.144822 0.010978 -0.022053 -0.015594 0.029155 0.024640 -0.046502 0.056671 -0.015028 0.025251 -0.085534 0.018196 0.067338 10.468626 6.565131 -0.961018 -1.016589 8.483407 5.758409 16.357341 -0.000004 75 O 8.852349 7.075643 8.520857 -0.546382 35.370097 0.57662503E+03 0.14108085E+05 8.619331 7.495438 0.188994 2.123703 0.994114 27.485568 72.912707 0.685172 0.365369 -1.133872 -0.005114 0.014912 -0.030488 0.034323 0.024134 0.031713 -0.012999 0.054455 0.012829 -0.050170 0.000097 0.050073 9.387338 13.820693 -1.214250 2.591709 6.754294 0.770064 7.587029 -0.000000 76 O 7.970702 5.820098 6.979254 -0.540955 32.908059 0.52086054E+03 0.12421699E+05 8.130567 7.067978 0.477858 2.210195 0.996563 27.340621 71.567213 0.714079 0.359667 -1.138529 0.016579 0.030001 -0.003723 0.034479 -0.012277 -0.040386 0.016897 -0.068692 0.018072 -0.061549 0.009967 0.051581 8.730746 8.566259 -2.544314 -1.014842 10.792517 2.881763 6.833461 -0.000006 77 O 4.286005 1.688026 9.486305 -0.530599 35.353224 0.51218414E+03 0.12152855E+05 8.506539 6.984110 0.322469 2.158761 0.997505 27.123848 70.615595 0.722814 0.357131 -1.141552 0.006530 -0.013928 0.006366 0.016648 -0.010353 -0.077176 -0.025646 -0.019426 -0.175539 -0.110933 0.043069 0.067864 9.412261 9.046321 4.718034 -1.993584 12.029878 -3.140396 7.160584 -0.000006 78 O 3.526164 0.137451 10.848832 -0.550137 38.760982 0.53359700E+03 0.12778806E+05 9.039528 7.101536 0.407959 2.196863 0.995571 27.046931 70.518140 0.721617 0.354423 -1.144838 0.011359 0.022677 -0.016695 0.030364 -0.024596 -0.046293 -0.057512 -0.014583 0.026908 -0.085890 0.017720 0.068170 10.464465 6.562919 0.959868 -1.015455 8.480091 -5.755894 16.350386 -0.000004 79 O 11.552285 7.075640 14.836755 -0.545720 35.340418 0.57601497E+03 0.14089394E+05 8.614576 7.491468 0.188527 2.123812 0.993991 27.471844 72.865975 0.685356 0.365369 -1.133875 0.005778 0.014982 0.030880 0.034806 -0.023625 0.031582 0.013244 0.054502 0.011363 -0.049854 0.000022 0.049832 9.382216 13.813658 1.213368 2.590462 6.750567 -0.769207 7.582423 -0.000000 80 O 9.466843 5.820101 0.806616 -0.541657 32.916663 0.52100292E+03 0.12426156E+05 8.132663 7.069572 0.480496 2.211140 0.996563 27.340077 71.572845 0.713891 0.359731 -1.138459 -0.016899 0.028824 0.004148 0.033669 0.012117 -0.040130 -0.016518 -0.067720 0.019158 -0.061008 0.010116 0.050892 8.733272 8.569096 2.545937 -1.015616 10.796155 -2.882442 6.834566 -0.000006 81 O 8.141629 1.688024 13.871307 -0.531149 35.378247 0.51260740E+03 0.12165515E+05 8.511051 6.987374 0.321415 2.158384 0.997486 27.131587 70.645340 0.722580 0.357169 -1.141511 -0.006783 -0.013341 -0.005890 0.016083 0.010638 -0.077037 0.025053 -0.017619 -0.175195 -0.110416 0.042278 0.068137 9.417684 9.052486 -4.722206 -1.994591 12.036877 3.141862 7.163690 -0.000006 82 O 8.901469 0.137451 12.508780 -0.551163 38.783559 0.53397599E+03 0.12790224E+05 9.043028 7.104178 0.412187 2.198129 0.995720 27.056283 70.550279 0.721460 0.354436 -1.144822 -0.010978 0.022053 0.015594 0.029155 0.024640 -0.046502 0.056671 -0.015028 0.025251 -0.085534 0.018196 0.067338 10.468628 6.565132 -0.961018 -1.016590 8.483409 5.758411 16.357344 -0.000004 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -0.000068 The total net atomic charge of the unit cell is 0.000003 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= 6844 The rms potential error without charges in kcal/mol is= 5.11491 The rms potential error with partial charges in kcal/mol is= 1.26623 The RRMSE value at monopole order= 0.24756 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.28441 The RRMSE value at monopole order with cloud penetration is= 0.25111 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.56196 The RRMSE value at dipole order= 0.10987 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.57915 The RRMSE value at dipole order with cloud penetration= 0.11323 ****************************************************** 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.