78 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 8.473000 0.000000 0.000000 }, { 2.204648 9.911773 0.000000 }, { 2.638846 4.507625 12.336832 }] Zn 9.370045 5.026304 1.951934 0.875411 Zn 3.946449 9.393094 10.384898 0.875410 H 2.936247 2.872619 1.017789 0.089059 H 5.269569 3.729905 3.993433 0.132812 H 3.332009 5.196233 4.078557 0.123307 H 6.125647 2.363678 1.412567 0.120583 H 5.733619 1.446247 2.601838 0.126782 H 6.406499 10.321202 3.326010 0.154661 H 5.367865 9.172382 3.081741 0.170774 H 6.897649 8.841433 3.160696 0.170806 H 8.243891 7.571563 12.003738 0.158214 H 8.804689 6.794972 10.762652 0.166163 H 7.359665 7.401114 10.720707 0.175853 H 8.344772 1.132566 2.014605 0.117958 H 3.230363 5.641625 10.397482 0.126958 H 8.917731 7.618017 6.401582 0.116374 H 5.876484 6.109329 4.304321 0.100425 H 10.380247 11.546779 11.319043 0.089059 H 8.046925 10.689493 8.343399 0.132812 H 9.984485 9.223165 8.258275 0.123309 H 7.190847 12.055720 10.924265 0.120584 H 7.582875 12.973151 9.734994 0.126782 H 6.909995 4.098196 9.010822 0.154662 H 7.948629 5.247016 9.255091 0.170776 H 6.418845 5.577965 9.176136 0.170807 H 5.072603 6.847835 0.333094 0.158217 H 4.511805 7.624426 1.574180 0.166165 H 5.956829 7.018284 1.616125 0.175853 H 4.971722 13.286832 10.322227 0.117960 H 10.086131 8.777773 1.939350 0.126960 H 4.398763 6.801381 5.935250 0.116377 H 7.440010 8.310069 8.032511 0.100425 C 3.283709 3.286710 1.774036 0.089684 C 4.561913 3.738445 3.390161 -0.125995 C 3.487101 4.545721 3.432107 -0.027530 C 5.389070 1.925206 1.845590 -0.153133 C 4.756880 0.940744 0.876532 -0.053388 C 6.372361 9.695050 1.384439 0.064914 C 7.457804 5.686403 11.838424 0.065838 C 6.249400 9.488709 2.873248 -0.503431 C 8.018593 6.982850 11.279565 -0.512240 C 9.000134 2.828711 0.093020 0.593650 C 8.729250 1.354714 0.049841 -0.025144 C 8.390801 0.675241 1.205679 -0.107992 C 2.989376 5.186051 11.171618 -0.095242 C 8.499497 6.343932 4.113593 0.570695 C 7.547932 6.786240 5.185787 -0.015468 C 8.008400 7.450580 6.304121 -0.115847 C 6.196070 6.552749 5.056744 -0.119565 C 10.032785 11.132688 10.562796 0.089684 C 8.754581 10.680953 8.946671 -0.125994 C 9.829393 9.873677 8.904725 -0.027530 C 7.927424 12.494192 10.491242 -0.153133 C 8.559614 13.478654 11.460300 -0.053388 C 6.944133 4.724348 10.952393 0.064913 C 5.858690 8.732995 0.498408 0.065837 C 7.067094 4.930689 9.463584 -0.503431 C 5.297901 7.436548 1.057267 -0.512241 C 4.316360 11.590687 12.243812 0.593650 C 4.587244 13.064684 12.286991 -0.025144 C 4.925693 13.744157 11.131153 -0.107993 C 10.327118 9.233347 1.165214 -0.095243 C 4.816997 8.075466 8.223239 0.570695 C 5.768562 7.633158 7.151045 -0.015467 C 5.308094 6.968818 6.032711 -0.115850 C 7.120424 7.866649 7.280088 -0.119566 N 2.673287 4.272976 2.404325 -0.284363 N 4.422038 2.947062 2.314760 0.100397 N 10.643207 10.146422 9.932507 -0.284363 N 8.894456 11.472336 10.022072 0.100397 O 8.515889 3.481426 1.056650 -0.556943 O 3.887670 7.812483 11.520504 -0.560221 O 8.053378 5.458878 3.304297 -0.579612 O 9.641513 6.810122 4.033404 -0.575209 O 4.800605 10.937972 11.280182 -0.556943 O 9.428824 6.606915 0.816328 -0.560221 O 5.263116 8.960520 9.032535 -0.579612 O 3.674981 7.609276 8.303428 -0.575209 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 9.370045 5.026304 1.951934 0.875411 92.989682 0.18647387E+04 0.59426941E+05 16.936711 14.281761 0.200908 1.921686 0.998514 46.737850 128.668882 0.468559 0.410182 -1.134079 -0.090867 0.036337 -0.008830 0.098261 0.037411 0.005082 -0.002459 -0.045695 -0.086545 -0.034773 -0.023488 0.058261 19.533408 18.215227 -3.813691 -1.369742 22.839546 1.815405 17.545452 0.000020 2 Zn 3.946449 9.393094 10.384898 0.875410 92.989736 0.18647399E+04 0.59426991E+05 16.936718 14.281766 0.200908 1.921686 0.998514 46.737865 128.668942 0.468558 0.410182 -1.134079 0.090868 -0.036337 0.008830 0.098261 0.037410 0.005082 -0.002459 -0.045694 -0.086545 -0.034773 -0.023488 0.058261 19.533417 18.215235 -3.813693 -1.369744 22.839557 1.815407 17.545460 0.000020 3 H 2.936247 2.872619 1.017789 0.089059 1.075161 0.78849528E+01 0.78155416E+02 1.796752 1.687640 -1.359643 2.213912 0.994358 4.004932 11.763268 0.456199 1.354539 -0.689748 -0.020549 -0.017872 -0.040666 0.048943 -0.001299 0.006390 0.010640 0.009967 0.017275 -0.014795 0.000972 0.013823 1.831297 1.756907 0.132728 0.406247 1.698072 0.440870 2.038911 -0.000003 4 H 5.269569 3.729905 3.993433 0.132812 1.204066 0.85498496E+01 0.84451684E+02 1.805444 1.666149 -0.929792 2.450084 0.998976 3.297264 8.947195 0.509279 1.217589 -0.725376 0.032998 0.005829 0.029936 0.044934 -0.014415 0.013611 0.015421 0.009395 0.014804 -0.029748 0.012137 0.017610 1.858678 2.049374 0.078587 0.595812 1.549811 0.134560 1.976849 -0.000001 5 H 3.332009 5.196233 4.078557 0.123307 1.149155 0.79205403E+01 0.77668339E+02 1.826154 1.657725 -1.005961 2.414785 0.997824 3.446961 9.686789 0.480082 1.301072 -0.705054 -0.005704 0.033818 0.032307 0.047116 -0.002954 0.009084 0.015990 0.001193 0.017509 -0.019279 -0.000059 0.019338 1.905892 1.595028 -0.150820 -0.092568 2.067692 0.652977 2.054958 -0.000001 6 H 6.125647 2.363678 1.412567 0.120583 0.984266 0.73195124E+01 0.71141480E+02 1.702929 1.629442 -1.269579 2.273841 0.994685 3.769962 10.928813 0.463275 1.360275 -0.689718 0.025105 0.011720 -0.016607 0.032302 0.002777 -0.005434 0.001540 -0.005948 -0.002171 -0.008040 0.003408 0.004631 1.739365 2.057581 0.256526 -0.307822 1.565181 -0.139219 1.595334 -0.000001 7 H 5.733619 1.446247 2.601838 0.126782 1.060484 0.82062982E+01 0.80757356E+02 1.711990 1.670075 -0.761455 2.527150 0.999337 3.329580 9.212650 0.488332 1.274547 -0.712461 0.015997 -0.023106 0.023219 0.036454 -0.009329 0.009457 -0.003165 -0.009950 0.010591 -0.014952 0.000203 0.014749 1.717934 1.609167 -0.110029 0.139592 1.755184 -0.295201 1.789450 -0.000002 8 H 6.406499 10.321202 3.326010 0.154661 0.991530 0.73177933E+01 0.69637444E+02 1.595217 1.541996 -0.953610 2.432099 0.999135 3.210427 8.596333 0.528233 1.218478 -0.724063 0.001505 0.013308 0.003562 0.013858 0.001194 -0.000043 0.002076 -0.004976 0.008284 -0.004181 -0.000039 0.004220 1.597708 1.283710 0.174505 0.018242 2.023909 0.217774 1.485507 -0.000004 9 H 5.367865 9.172382 3.081741 0.170774 0.956826 0.71868649E+01 0.68329464E+02 1.588240 1.555222 -0.840741 2.502838 0.999615 3.130667 8.478237 0.510459 1.262050 -0.715147 -0.015038 -0.005075 -0.000805 0.015892 0.002490 -0.001826 0.001946 0.009817 -0.002400 -0.006138 -0.000036 0.006174 1.583413 1.895026 0.273361 -0.148124 1.430471 -0.081288 1.424742 -0.000001 10 H 6.897649 8.841433 3.160696 0.170806 0.867627 0.62922432E+01 0.58693527E+02 1.563178 1.512143 -0.866985 2.490541 0.999042 3.289559 9.241706 0.481848 1.362735 -0.691691 0.013381 -0.011798 -0.001272 0.017885 -0.006092 -0.000714 0.003212 0.002526 -0.010660 -0.006284 -0.002280 0.008563 1.580937 1.558496 -0.358906 0.204752 1.715591 -0.294350 1.468724 -0.000009 11 H 8.243891 7.571563 12.003738 0.158214 0.897135 0.66247737E+01 0.62468004E+02 1.584737 1.541033 -0.923494 2.455458 0.998895 3.339833 9.370971 0.483210 1.344262 -0.695478 0.002569 0.007686 0.013915 0.016102 0.003865 0.000484 0.003582 -0.009530 0.006278 -0.007248 -0.000196 0.007444 1.596405 1.361543 0.144281 0.125608 1.648760 0.286853 1.778911 -0.000004 12 H 8.804689 6.794972 10.762652 0.166163 0.890890 0.66326811E+01 0.62530857E+02 1.574860 1.540512 -0.874801 2.481020 0.999241 3.307362 9.264292 0.484204 1.341751 -0.696141 0.011328 -0.005601 -0.007516 0.014703 0.001405 -0.007009 0.002351 0.004063 -0.005360 -0.007923 -0.000046 0.007970 1.582008 1.905246 -0.058666 -0.291888 1.353633 0.037200 1.487147 -0.000003 13 H 7.359665 7.401114 10.720707 0.175853 0.826772 0.59255496E+01 0.54612919E+02 1.531965 1.481979 -0.895109 2.483561 0.998880 3.270787 9.223766 0.478137 1.389910 -0.686226 -0.015308 0.002920 -0.008672 0.017835 0.000092 0.004233 0.000477 0.003809 -0.009250 -0.005196 -0.000346 0.005542 1.550031 1.587904 -0.215805 0.319711 1.484972 -0.222643 1.577217 -0.000007 14 H 8.344772 1.132566 2.014605 0.117958 1.068627 0.80323897E+01 0.77842910E+02 1.642453 1.595221 -0.884772 2.461084 0.999071 3.238778 8.607684 0.531990 1.188032 -0.732366 -0.002694 0.015495 0.036491 0.039736 0.003954 -0.003631 0.003260 -0.010352 0.052163 -0.015818 -0.002354 0.018172 1.638131 1.464030 -0.018461 -0.040101 1.674390 0.300768 1.775974 0.000012 15 H 3.230363 5.641625 10.397482 0.126958 0.990190 0.72112401E+01 0.69176249E+02 1.657050 1.583740 -1.034421 2.396704 0.998194 3.419511 9.550810 0.489520 1.304334 -0.703569 0.011750 0.016823 -0.035017 0.040586 0.001163 -0.004888 0.001555 -0.010856 0.030731 -0.011822 0.000342 0.011480 1.679312 1.471889 0.139040 -0.210267 1.731243 -0.374485 1.834804 -0.000000 16 H 8.917731 7.618017 6.401582 0.116374 1.138023 0.83045160E+01 0.82095073E+02 1.780620 1.669465 -1.086519 2.366047 0.996811 3.521615 9.815893 0.492302 1.258554 -0.713602 0.036954 0.005970 0.005782 0.037877 0.004634 0.006371 0.008842 0.014544 -0.005368 -0.013221 -0.001416 0.014637 1.817954 2.349995 0.164443 0.086190 1.431753 0.118416 1.672114 -0.000005 17 H 5.876484 6.109329 4.304321 0.100425 1.079596 0.75950653E+01 0.74265419E+02 1.776870 1.635527 -1.314044 2.242974 0.993695 3.856175 11.095159 0.474281 1.320734 -0.697063 -0.012788 -0.015085 -0.026250 0.032865 0.004233 0.001646 0.003961 0.015150 0.000786 -0.009990 0.000648 0.009342 1.867696 1.637716 0.217373 0.263883 1.690348 0.449459 2.275023 -0.000011 18 H 10.380247 11.546779 11.319043 0.089059 1.075160 0.78849481E+01 0.78155359E+02 1.796751 1.687639 -1.359642 2.213913 0.994358 4.004931 11.763265 0.456199 1.354539 -0.689748 0.020549 0.017872 0.040666 0.048943 -0.001299 0.006390 0.010640 0.009967 0.017275 -0.014795 0.000972 0.013823 1.831296 1.756907 0.132728 0.406247 1.698072 0.440870 2.038911 -0.000003 19 H 8.046925 10.689493 8.343399 0.132812 1.204067 0.85498569E+01 0.84451777E+02 1.805445 1.666150 -0.929793 2.450083 0.998976 3.297265 8.947200 0.509278 1.217589 -0.725375 -0.032998 -0.005829 -0.029936 0.044934 -0.014415 0.013611 0.015421 0.009395 0.014804 -0.029748 0.012137 0.017610 1.858679 2.049375 0.078587 0.595813 1.549812 0.134561 1.976850 -0.000001 20 H 9.984485 9.223165 8.258275 0.123309 1.149152 0.79205216E+01 0.77668099E+02 1.826150 1.657721 -1.005959 2.414786 0.997824 3.446957 9.686770 0.480083 1.301070 -0.705054 0.005704 -0.033818 -0.032307 0.047116 -0.002954 0.009084 0.015990 0.001194 0.017509 -0.019279 -0.000059 0.019338 1.905888 1.595024 -0.150820 -0.092568 2.067687 0.652974 2.054953 -0.000001 21 H 7.190847 12.055720 10.924265 0.120584 0.984267 0.73195173E+01 0.71141541E+02 1.702930 1.629442 -1.269580 2.273841 0.994685 3.769963 10.928817 0.463275 1.360275 -0.689718 -0.025105 -0.011720 0.016607 0.032302 0.002777 -0.005434 0.001540 -0.005948 -0.002171 -0.008040 0.003408 0.004631 1.739366 2.057581 0.256526 -0.307822 1.565181 -0.139219 1.595334 -0.000001 22 H 7.582875 12.973151 9.734994 0.126782 1.060484 0.82063021E+01 0.80757411E+02 1.711991 1.670076 -0.761456 2.527150 0.999337 3.329581 9.212656 0.488332 1.274547 -0.712461 -0.015997 0.023106 -0.023219 0.036454 -0.009329 0.009457 -0.003165 -0.009950 0.010591 -0.014952 0.000203 0.014749 1.717934 1.609168 -0.110029 0.139592 1.755185 -0.295201 1.789450 -0.000002 23 H 6.909995 4.098196 9.010822 0.154662 0.991529 0.73177882E+01 0.69637381E+02 1.595215 1.541995 -0.953610 2.432100 0.999135 3.210426 8.596328 0.528234 1.218477 -0.724063 -0.001505 -0.013308 -0.003562 0.013858 0.001194 -0.000043 0.002076 -0.004976 0.008284 -0.004181 -0.000039 0.004220 1.597707 1.283709 0.174504 0.018241 2.023907 0.217773 1.485506 -0.000004 24 H 7.948629 5.247016 9.255091 0.170776 0.956824 0.71868444E+01 0.68329216E+02 1.588236 1.555219 -0.840739 2.502839 0.999615 3.130663 8.478221 0.510460 1.262049 -0.715147 0.015038 0.005075 0.000805 0.015892 0.002490 -0.001826 0.001946 0.009817 -0.002400 -0.006138 -0.000036 0.006174 1.583410 1.895022 0.273360 -0.148124 1.430468 -0.081288 1.424740 -0.000001 25 H 6.418845 5.577965 9.176136 0.170807 0.867626 0.62922405E+01 0.58693491E+02 1.563177 1.512142 -0.866985 2.490541 0.999042 3.289558 9.241700 0.481849 1.362733 -0.691691 -0.013381 0.011798 0.001272 0.017885 -0.006092 -0.000714 0.003212 0.002526 -0.010660 -0.006284 -0.002280 0.008563 1.580936 1.558495 -0.358905 0.204752 1.715590 -0.294350 1.468723 -0.000009 26 H 5.072603 6.847835 0.333094 0.158217 0.897132 0.66247505E+01 0.62467730E+02 1.584733 1.541030 -0.923491 2.455460 0.998895 3.339827 9.370950 0.483210 1.344262 -0.695478 -0.002569 -0.007686 -0.013914 0.016102 0.003865 0.000484 0.003582 -0.009530 0.006278 -0.007248 -0.000196 0.007444 1.596401 1.361540 0.144281 0.125607 1.648756 0.286852 1.778906 -0.000004 27 H 4.511805 7.624426 1.574180 0.166165 0.890888 0.66326706E+01 0.62530730E+02 1.574858 1.540510 -0.874799 2.481021 0.999241 3.307359 9.264280 0.484205 1.341750 -0.696141 -0.011328 0.005601 0.007515 0.014703 0.001405 -0.007009 0.002351 0.004063 -0.005360 -0.007923 -0.000046 0.007970 1.582006 1.905243 -0.058666 -0.291887 1.353632 0.037200 1.487145 -0.000003 28 H 5.956829 7.018284 1.616125 0.175853 0.826772 0.59255494E+01 0.54612916E+02 1.531965 1.481979 -0.895110 2.483561 0.998880 3.270787 9.223766 0.478137 1.389910 -0.686226 0.015308 -0.002920 0.008672 0.017834 0.000092 0.004233 0.000477 0.003809 -0.009250 -0.005196 -0.000346 0.005542 1.550031 1.587904 -0.215805 0.319711 1.484972 -0.222643 1.577217 -0.000007 29 H 4.971722 13.286832 10.322227 0.117960 1.068627 0.80323833E+01 0.77842837E+02 1.642452 1.595220 -0.884771 2.461084 0.999071 3.238777 8.607682 0.531990 1.188032 -0.732366 0.002694 -0.015495 -0.036491 0.039736 0.003954 -0.003631 0.003260 -0.010352 0.052162 -0.015818 -0.002354 0.018172 1.638130 1.464029 -0.018461 -0.040101 1.674389 0.300768 1.775973 0.000011 30 H 10.086131 8.777773 1.939350 0.126960 0.990188 0.72112237E+01 0.69176046E+02 1.657047 1.583737 -1.034419 2.396706 0.998194 3.419507 9.550793 0.489520 1.304333 -0.703569 -0.011750 -0.016823 0.035017 0.040586 0.001163 -0.004888 0.001555 -0.010856 0.030731 -0.011822 0.000342 0.011480 1.679309 1.471887 0.139039 -0.210267 1.731239 -0.374484 1.834800 -0.000000 31 H 4.398763 6.801381 5.935250 0.116377 1.138017 0.83044642E+01 0.82094429E+02 1.780613 1.669459 -1.086514 2.366050 0.996811 3.521605 9.815855 0.492303 1.258553 -0.713602 -0.036954 -0.005970 -0.005782 0.037877 0.004634 0.006371 0.008842 0.014544 -0.005368 -0.013221 -0.001416 0.014637 1.817947 2.349984 0.164442 0.086190 1.431748 0.118415 1.672108 -0.000005 32 H 7.440010 8.310069 8.032511 0.100425 1.079596 0.75950677E+01 0.74265450E+02 1.776871 1.635527 -1.314045 2.242974 0.993695 3.856176 11.095163 0.474281 1.320734 -0.697063 0.012788 0.015085 0.026250 0.032865 0.004233 0.001646 0.003961 0.015150 0.000786 -0.009990 0.000648 0.009342 1.867696 1.637717 0.217373 0.263883 1.690348 0.449459 2.275023 -0.000011 33 C 3.283709 3.286710 1.774036 0.089684 24.773004 0.31081885E+03 0.67485346E+04 7.474048 5.937593 0.471738 2.173844 0.999832 25.660225 71.903793 0.663223 0.425348 -1.053991 0.006677 0.037442 0.042439 0.056987 0.026950 -0.003203 -0.004079 -0.004193 0.070054 -0.038710 0.012819 0.025890 8.270380 8.878215 -2.133752 1.681974 8.389344 2.793966 7.543581 0.000004 34 C 4.561913 3.738445 3.390161 -0.125995 29.084212 0.37178011E+03 0.83930001E+04 8.125027 6.364510 0.530953 2.156845 0.999798 28.017850 78.554854 0.664049 0.408578 -1.070829 0.019480 -0.024589 -0.047809 0.057182 -0.021377 0.029727 0.050724 0.028926 0.022156 -0.072650 0.022000 0.050650 9.032317 9.405438 -1.317945 2.554114 8.459323 3.102538 9.232189 -0.000004 35 C 3.487101 4.545721 3.432107 -0.027530 28.269928 0.36192676E+03 0.81622458E+04 8.113399 6.372304 0.230607 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0.30176369E+03 0.63249611E+04 7.444538 5.478669 0.344985 2.216584 0.999299 21.853977 54.933608 0.783431 0.373005 -1.119942 0.040183 -0.008229 0.003154 0.041138 -0.054878 0.011181 0.055367 0.021125 -0.051878 -0.086006 0.011535 0.074471 8.860454 8.755541 -4.117456 -0.474746 10.680845 3.809734 7.144975 -0.000007 69 N 10.643207 10.146422 9.932507 -0.284363 36.341316 0.50497654E+03 0.12088746E+05 9.019192 7.151313 0.202423 2.074588 0.999576 28.247344 76.927866 0.673697 0.379780 -1.110256 -0.127105 0.039588 -0.056378 0.144573 0.019841 -0.009227 0.050293 -0.060770 0.092979 -0.060018 -0.014152 0.074170 10.257312 12.802067 -3.957490 2.195414 9.768107 1.869864 8.201761 0.000003 70 N 8.894456 11.472336 10.022072 0.100397 27.063283 0.30176364E+03 0.63249599E+04 7.444537 5.478669 0.344985 2.216584 0.999299 21.853975 54.933604 0.783431 0.373005 -1.119942 -0.040182 0.008229 -0.003154 0.041138 -0.054878 0.011181 0.055367 0.021124 -0.051878 -0.086006 0.011535 0.074471 8.860453 8.755541 -4.117456 -0.474746 10.680844 3.809734 7.144975 -0.000007 71 O 8.515889 3.481426 1.056650 -0.556943 35.453124 0.54552716E+03 0.13152547E+05 8.518570 7.198528 0.412409 2.191068 0.996479 27.389771 71.930756 0.713198 0.356207 -1.142045 -0.002718 0.002656 -0.016766 0.017191 -0.043726 0.009955 0.056808 0.035684 0.061489 -0.084982 0.021153 0.063828 9.452469 7.447383 0.421819 -0.682263 12.258303 4.375191 8.651720 0.000009 72 O 3.887670 7.812483 11.520504 -0.560221 38.977106 0.59562726E+03 0.14701056E+05 9.133223 7.579740 0.178400 2.111168 0.995508 27.829609 74.304834 0.686067 0.361714 -1.135996 -0.004559 -0.013003 0.010512 0.017331 0.016905 -0.003113 -0.053052 0.105113 0.047993 -0.089097 0.034038 0.055059 10.246631 8.031359 2.520171 -2.671122 12.085162 -4.715955 10.623372 0.000002 73 O 8.053378 5.458878 3.304297 -0.579612 34.461842 0.50721667E+03 0.12013782E+05 8.347965 6.889136 0.552185 2.223939 0.998194 27.628308 72.023651 0.736975 0.350887 -1.145826 0.025004 0.032758 0.011034 0.042662 -0.008583 0.014976 0.046074 -0.077229 0.114410 -0.063669 -0.012464 0.076133 9.495115 7.713717 -0.418731 -1.647902 8.973851 4.714097 11.797775 0.000001 74 O 9.641513 6.810122 4.033404 -0.575209 30.383482 0.46829727E+03 0.10846499E+05 7.562518 6.584603 0.981231 2.352349 0.999345 27.478086 70.277667 0.761674 0.347191 -1.151645 -0.016925 -0.014875 -0.001335 0.022572 0.000927 0.015725 -0.084679 0.051851 -0.112536 -0.109411 0.041739 0.067672 8.153148 11.676388 0.972802 -1.936196 5.846440 0.130223 6.936617 -0.000006 75 O 4.800605 10.937972 11.280182 -0.556943 35.453144 0.54552750E+03 0.13152558E+05 8.518574 7.198531 0.412408 2.191068 0.996479 27.389777 71.930784 0.713198 0.356207 -1.142045 0.002718 -0.002656 0.016766 0.017191 -0.043726 0.009955 0.056808 0.035684 0.061489 -0.084982 0.021153 0.063828 9.452474 7.447386 0.421820 -0.682263 12.258311 4.375194 8.651724 0.000009 76 O 9.428824 6.606915 0.816328 -0.560221 38.977105 0.59562725E+03 0.14701055E+05 9.133222 7.579739 0.178399 2.111168 0.995508 27.829609 74.304832 0.686068 0.361714 -1.135996 0.004559 0.013003 -0.010512 0.017331 0.016905 -0.003113 -0.053052 0.105113 0.047993 -0.089097 0.034038 0.055058 10.246630 8.031358 2.520171 -2.671122 12.085161 -4.715955 10.623372 0.000002 77 O 5.263116 8.960520 9.032535 -0.579612 34.461859 0.50721695E+03 0.12013791E+05 8.347969 6.889139 0.552184 2.223939 0.998194 27.628312 72.023671 0.736974 0.350887 -1.145826 -0.025004 -0.032758 -0.011034 0.042662 -0.008583 0.014976 0.046074 -0.077229 0.114410 -0.063669 -0.012464 0.076133 9.495119 7.713721 -0.418732 -1.647904 8.973855 4.714099 11.797781 0.000001 78 O 3.674981 7.609276 8.303428 -0.575209 30.383480 0.46829721E+03 0.10846497E+05 7.562518 6.584603 0.981231 2.352349 0.999345 27.478085 70.277662 0.761674 0.347191 -1.151645 0.016925 0.014876 0.001335 0.022572 0.000926 0.015725 -0.084679 0.051851 -0.112536 -0.109411 0.041739 0.067672 8.153148 11.676388 0.972803 -1.936196 5.846440 0.130223 6.936616 -0.000006 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -0.000173 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= 22699 The rms potential error without charges in kcal/mol is= 3.44194 The rms potential error with partial charges in kcal/mol is= 0.55683 The RRMSE value at monopole order= 0.16178 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.55213 The RRMSE value at monopole order with cloud penetration is= 0.16041 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.42791 The RRMSE value at dipole order= 0.12432 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.41382 The RRMSE value at dipole order with cloud penetration= 0.12023 ****************************************************** 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.