117 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 7.275200 0.000000 0.000000 }, { 1.308591 13.786937 0.000000 }, { 0.398977 1.535147 15.492717 }] Zn 1.300602 0.565442 2.080517 0.997076 Zn 1.601725 3.775598 14.461057 0.914965 Zn 7.682166 14.756642 13.412200 0.997076 Zn 7.381043 11.546486 1.031660 0.914965 Zn 3.637600 0.000000 0.000000 1.065338 H 7.380332 4.911708 2.345597 0.123324 H 7.352141 7.208823 3.349525 0.115103 H 6.195738 8.912628 4.293032 0.110803 H 3.909080 8.670689 4.759363 0.102300 H 2.820157 6.745770 4.241906 0.115783 H 2.861564 4.458917 3.230231 0.120975 H 7.558333 4.484751 10.239137 0.125080 H 7.508754 4.669743 7.778893 0.114211 H 6.342032 4.607293 5.840754 0.103709 H 4.059584 4.050458 5.856247 0.102172 H 2.994153 3.594064 7.817625 0.114492 H 3.096738 3.344276 10.291812 0.124833 H 4.541433 4.814482 14.206821 0.088562 H 5.791650 6.683621 14.634420 0.129253 H 2.080727 6.969379 0.390416 0.125059 H 1.318926 6.614388 15.396662 0.089362 H 1.045632 -0.033236 0.026338 0.408355 H 1.602436 10.410376 13.147120 0.123324 H 1.630627 8.113261 12.143192 0.115103 H 2.787030 6.409456 11.199685 0.110803 H 5.073688 6.651395 10.733354 0.102300 H 6.162611 8.576314 11.250811 0.115783 H 6.121204 10.863167 12.262486 0.120975 H 1.424435 10.837333 5.253580 0.125080 H 1.474014 10.652341 7.713824 0.114211 H 2.640736 10.714791 9.651963 0.103709 H 4.923184 11.271626 9.636470 0.102172 H 5.988615 11.728020 7.675092 0.114492 H 5.886030 11.977808 5.200905 0.124833 H 4.441335 10.507602 1.285896 0.088562 H 3.191118 8.638463 0.858297 0.129254 H 6.902041 8.352705 15.102301 0.125060 H 7.663842 8.707696 0.096055 0.089362 H 6.229568 0.033236 -0.026338 0.408355 C 6.619705 2.651672 1.381950 0.630948 C 5.816670 3.708212 2.110108 -0.022318 C 6.467133 4.836526 2.505172 -0.201432 C 5.785471 5.904845 3.157416 0.083096 C 6.441423 7.113268 3.512199 -0.158049 C 5.760506 8.119528 4.080782 -0.075218 C 4.373964 7.973291 4.358101 -0.083617 C 3.724512 6.833812 4.045148 -0.150112 C 4.403489 5.785261 3.425440 0.074496 C 3.762971 4.570089 3.030375 -0.169217 C 4.416936 3.563351 2.373484 -0.062291 C 3.653814 2.380323 1.857577 0.625070 C 7.009720 3.861936 12.649803 0.593359 C 6.105950 3.800864 11.435174 -0.055106 C 6.674481 4.194918 10.236038 -0.179082 C 5.981395 4.177504 9.016761 0.091712 C 6.603944 4.454823 7.794386 -0.157558 C 5.915725 4.415365 6.644826 -0.072426 C 4.532514 4.081570 6.657220 -0.080625 C 3.898572 3.808529 7.825371 -0.154587 C 4.591410 3.847388 9.038451 0.087846 C 4.009842 3.518139 10.265474 -0.159362 C 4.731005 3.440261 11.441372 -0.075218 C 3.980028 2.997652 12.665296 0.623792 C 4.117781 5.563647 14.560055 0.114345 C 4.879414 6.691778 14.814136 -0.166607 C 4.291272 7.832680 15.336241 0.115884 C 2.533209 6.230022 0.052675 -0.190438 C 2.238583 6.615890 15.258777 0.092097 C 2.363063 12.670412 14.110767 0.630948 C 3.166098 11.613872 13.382609 -0.022318 C 2.515635 10.485558 12.987545 -0.201432 C 3.197297 9.417239 12.335301 0.083096 C 2.541345 8.208816 11.980518 -0.158049 C 3.222262 7.202556 11.411935 -0.075218 C 4.608804 7.348793 11.134616 -0.083617 C 5.258256 8.488272 11.447569 -0.150112 C 4.579279 9.536823 12.067277 0.074496 C 5.219797 10.751995 12.462342 -0.169217 C 4.565832 11.758733 13.119233 -0.062291 C 5.328954 12.941761 13.635140 0.625070 C 1.973048 11.460148 2.842914 0.593359 C 2.876818 11.521220 4.057543 -0.055105 C 2.308287 11.127166 5.256679 -0.179082 C 3.001373 11.144580 6.475956 0.091712 C 2.378824 10.867261 7.698331 -0.157558 C 3.067043 10.906719 8.847891 -0.072426 C 4.450254 11.240514 8.835497 -0.080624 C 5.084196 11.513555 7.667346 -0.154587 C 4.391358 11.474696 6.454266 0.087846 C 4.972926 11.803945 5.227243 -0.159362 C 4.251763 11.881823 4.051345 -0.075217 C 5.002740 12.324432 2.827421 0.623792 C 4.864987 9.758437 0.932662 0.114345 C 4.103354 8.630306 0.678581 -0.166607 C 4.691496 7.489404 0.156476 0.115884 C 6.449559 9.092062 15.440042 -0.190438 C 6.744185 8.706194 0.233940 0.092097 N 2.810817 5.497059 14.792446 -0.224392 N 6.171951 9.825025 0.700271 -0.224392 O 6.772238 1.522787 1.913351 -0.571170 O 7.121649 3.050196 0.311404 -0.557353 O 4.163011 1.770891 0.897028 -0.541871 O 2.542384 2.137020 2.393625 -0.579858 O 7.292915 2.814881 13.311342 -0.555871 O 7.552895 4.966016 12.897687 -0.514136 O 4.583175 2.272174 13.497255 -0.598316 O 2.794631 3.345410 12.765999 -0.532706 O 1.672203 0.540417 -0.000310 -0.901798 O 2.210530 13.799297 13.579366 -0.571170 O 1.861119 12.271888 15.181313 -0.557353 O 4.819757 13.551193 14.595689 -0.541871 O 6.440384 13.185064 13.099092 -0.579858 O 1.689853 12.507203 2.181375 -0.555871 O 1.429873 10.356068 2.595030 -0.514136 O 4.399593 13.049910 1.995462 -0.598315 O 6.188137 11.976674 2.726718 -0.532706 O 6.911588 13.246520 0.000310 -0.901798 The following XYZ coordinates are in angstroms. Other properties are in atomic units. The sperically averaged electron density of each atom fit to a function of the form exp(a - br) eigen_1, eigen_2 and eigen_3 are the three eigenvalues of traceless quadrupole moment tensor atom number atomic symbol X Y Z net charge C6 coefficient C8 coefficient C10 coefficient fluctuating dipole atomic polarizability isotropic forcefield polarizability a b squared Pearson coefficient wp_QDO m_QDO q_QDO dipole_x dipole_y dipole_z dipole Qxy Qxz Qyz Q(x^2-y^2) Q(3z^2 - R^2) eigen_1 eigen_2 eigen_3 static polarizability alpha(xx) alpha(xy) alpha(xz) alpha(yy) alpha(yz) alpha(zz) atomic spin moment 1 Zn 1.300602 0.565442 2.080517 0.997076 81.366991 0.16113492E+04 0.49596517E+05 15.747966 13.449503 0.160544 1.935715 0.998081 44.108165 120.014051 0.472705 0.420973 -1.124788 -0.014503 -0.000682 0.041935 0.044378 0.008919 -0.024899 0.052280 0.016682 0.240978 -0.074077 -0.027969 0.102046 18.665434 20.449452 -0.330912 0.643846 24.198983 -2.645275 11.347867 0.000003 2 Zn 1.601725 3.775598 14.461057 0.914965 83.448178 0.17274733E+04 0.54157147E+05 16.897233 14.677952 0.304754 1.960064 0.996933 46.040196 126.834720 0.417745 0.467682 -1.094508 -0.028144 -0.064994 -0.019302 0.073409 -0.078792 0.028499 -0.006707 0.020078 0.064072 -0.091854 0.011571 0.080283 19.868169 23.592482 1.179827 0.108702 19.224164 0.628177 16.787862 0.000003 3 Zn 7.682166 14.756642 13.412200 0.997076 81.367004 0.16113495E+04 0.49596530E+05 15.747968 13.449505 0.160543 1.935715 0.998081 44.108166 120.014063 0.472705 0.420973 -1.124788 0.014503 0.000682 -0.041935 0.044378 0.008919 -0.024899 0.052280 0.016682 0.240978 -0.074077 -0.027969 0.102046 18.665437 20.449456 -0.330913 0.643846 24.198987 -2.645276 11.347869 0.000003 4 Zn 7.381043 11.546486 1.031660 0.914965 83.448176 0.17274733E+04 0.54157145E+05 16.897233 14.677951 0.304754 1.960064 0.996933 46.040195 126.834715 0.417745 0.467682 -1.094508 0.028144 0.064994 0.019302 0.073409 -0.078792 0.028499 -0.006707 0.020078 0.064072 -0.091854 0.011571 0.080283 19.868168 23.592481 1.179827 0.108702 19.224163 0.628177 16.787861 0.000003 5 Zn 3.637600 0.000000 0.000000 1.065338 66.111021 0.12417664E+04 0.36080179E+05 15.024884 12.857041 0.182552 1.961317 0.997358 42.586563 115.372097 0.422283 0.499199 -1.069821 -0.000000 0.000000 -0.000000 0.000000 -0.001621 0.009381 -0.023690 0.069764 -0.132645 -0.057421 -0.000649 0.058070 17.942122 17.047932 -1.124519 -0.774376 20.932706 1.986695 15.845729 -0.000000 6 H 7.380332 4.911708 2.345597 0.123324 0.937666 0.67478317E+01 0.64202532E+02 1.648639 1.570447 -1.032058 2.398392 0.997169 3.536419 10.110914 0.469683 1.370609 -0.689085 0.033938 0.000942 -0.005771 0.034438 0.000854 -0.001658 0.006054 0.005381 -0.033644 -0.013610 0.005140 0.008469 1.688831 2.225513 0.026089 -0.187163 1.433182 0.048183 1.407799 0.000003 7 H 7.352141 7.208823 3.349525 0.115103 0.964682 0.69045655E+01 0.65435824E+02 1.621119 1.544057 -0.804530 2.498151 0.999426 3.387240 9.364693 0.499121 1.294856 -0.705745 0.033569 0.008459 -0.005148 0.034999 0.002796 -0.004888 0.007910 0.002941 -0.040148 -0.017495 0.007644 0.009851 1.645509 2.184283 0.087300 -0.134943 1.406834 0.008116 1.345410 0.000006 8 H 6.195738 8.912628 4.293032 0.110803 1.045792 0.74778118E+01 0.72328421E+02 1.715288 1.610206 -0.828921 2.485701 0.999195 3.460751 9.680209 0.487026 1.300228 -0.704697 0.019940 0.033173 0.005164 0.039048 0.005990 -0.003066 0.009037 0.003155 -0.037810 -0.017540 0.004549 0.012991 1.752708 1.600656 0.354683 0.078795 2.229781 0.243703 1.427686 0.000002 9 H 3.909080 8.670689 4.759363 0.102300 1.092276 0.77754254E+01 0.76304884E+02 1.788920 1.656390 -1.140226 2.332449 0.995307 3.688101 10.553122 0.471678 1.323221 -0.698302 -0.020080 0.026671 0.014809 0.036522 0.003104 -0.007849 0.009018 0.008152 -0.038530 -0.019413 0.006506 0.012907 1.847012 1.650559 -0.433203 -0.235624 2.271077 0.440058 1.619402 0.000001 10 H 2.820157 6.745770 4.241906 0.115783 1.009878 0.73103162E+01 0.69584649E+02 1.614523 1.545972 -0.790729 2.505666 0.999610 3.246475 8.708767 0.524844 1.226022 -0.722571 -0.032998 -0.001103 0.009495 0.034354 0.001162 -0.007761 0.009455 0.002521 -0.040109 -0.019429 0.007844 0.011585 1.623101 2.114949 0.038249 -0.164877 1.385545 0.012968 1.368808 0.000004 11 H 2.861564 4.458917 3.230231 0.120975 1.046684 0.78704526E+01 0.77140973E+02 1.717713 1.652858 -1.063843 2.377363 0.997316 3.516580 9.916221 0.480085 1.301676 -0.704186 -0.034746 -0.006574 0.011123 0.037071 -0.001281 -0.008265 0.005262 0.015164 -0.013348 -0.011441 -0.002753 0.014194 1.737471 2.171276 0.104849 -0.113335 1.542875 0.054752 1.498262 0.000002 12 H 7.558333 4.484751 10.239137 0.125080 0.980477 0.70885922E+01 0.67694576E+02 1.648622 1.571510 -0.918153 2.452913 0.998742 3.387916 9.434872 0.490915 1.306489 -0.703425 0.034183 0.014004 0.000577 0.036945 0.006521 0.000026 -0.004691 0.017056 0.000404 -0.012397 0.001506 0.010891 1.663806 2.107009 0.202068 0.067097 1.347586 0.001916 1.536824 0.000001 13 H 7.508754 4.669743 7.778893 0.114211 1.064847 0.76885671E+01 0.73729483E+02 1.637127 1.556878 -0.832079 2.483686 0.999354 3.251885 8.608167 0.540276 1.182210 -0.732977 0.031977 0.008854 -0.003586 0.033373 0.006593 -0.002166 -0.002631 0.023874 0.030668 -0.018888 0.006547 0.012341 1.630714 2.140504 0.156866 -0.026459 1.272252 -0.025497 1.479385 0.000001 14 H 6.342032 4.607293 5.840754 0.103709 1.136923 0.79157698E+01 0.77261461E+02 1.776710 1.625523 -0.947036 2.423117 0.998020 3.490419 9.643363 0.501316 1.251770 -0.715106 0.018886 0.007605 -0.031095 0.037167 0.007691 -0.002660 -0.000560 0.031560 0.015110 -0.020073 0.004346 0.015727 1.877426 1.577762 0.083064 -0.368418 1.373886 -0.271632 2.680629 0.000001 15 H 4.059584 4.050458 5.856247 0.102172 1.105890 0.76514278E+01 0.74058418E+02 1.741839 1.595589 -0.943338 2.421907 0.998184 3.491717 9.610233 0.507158 1.247759 -0.715598 -0.022301 -0.003726 -0.031999 0.039181 0.006911 0.004708 0.000425 0.034518 0.012603 -0.020701 0.002616 0.018085 1.837424 1.560431 0.021663 0.431322 1.323434 -0.055363 2.628407 0.000000 16 H 2.994153 3.594064 7.817625 0.114492 1.058883 0.76682404E+01 0.73367068E+02 1.619720 1.546113 -0.791131 2.499703 0.999606 3.235019 8.508659 0.547624 1.169010 -0.736228 -0.033528 -0.009725 -0.002469 0.034997 0.007113 0.002782 -0.002404 0.024706 0.030715 -0.019684 0.007669 0.012016 1.607802 2.083009 0.163078 0.026141 1.282232 0.001663 1.458166 -0.000002 17 H 3.096738 3.344276 10.291812 0.124833 1.057181 0.78273535E+01 0.76120192E+02 1.691923 1.619856 -1.012212 2.405255 0.998140 3.365051 9.254586 0.501016 1.257098 -0.714949 -0.037005 -0.007315 0.000589 0.037725 0.005928 0.004266 -0.004115 0.017624 -0.005152 -0.012367 0.000232 0.012136 1.698199 2.128105 0.140077 -0.063432 1.366342 -0.030437 1.600149 -0.000001 18 H 4.541433 4.814482 14.206821 0.088562 0.944497 0.66601106E+01 0.63621308E+02 1.693459 1.585527 -1.224428 2.292657 0.994202 3.849950 11.294075 0.452989 1.415459 -0.678615 0.027409 -0.035945 -0.014194 0.047379 -0.005641 -0.006496 0.006938 0.005684 -0.038449 -0.016117 0.000404 0.015714 1.773107 1.562842 -0.320732 -0.150884 2.209217 0.378189 1.547261 0.000001 19 H 5.791650 6.683621 14.634420 0.129253 0.918654 0.67770738E+01 0.64922106E+02 1.657876 1.599057 -1.244812 2.302011 0.994507 3.660743 10.700903 0.451896 1.414871 -0.679719 0.035818 -0.001797 -0.007096 0.036559 0.003400 -0.005328 0.004587 0.010985 -0.038446 -0.015564 0.002066 0.013498 1.692004 2.178478 0.031060 -0.079703 1.539649 0.037203 1.357884 0.000002 20 H 2.080727 6.969379 0.390416 0.125059 0.883906 0.62802146E+01 0.58605273E+02 1.576097 1.509350 -0.846802 2.485360 0.999062 3.434315 9.678360 0.482511 1.360307 -0.691386 -0.016191 0.028288 0.013790 0.035391 -0.003351 -0.004074 0.007643 -0.000030 -0.027094 -0.012805 0.001461 0.011345 1.607796 1.653419 -0.238623 -0.093675 1.864891 0.176802 1.305078 0.000003 21 H 1.318926 6.614388 15.396662 0.089362 1.038061 0.71546053E+01 0.69291028E+02 1.775479 1.621222 -1.191401 2.301758 0.995016 3.834688 11.174081 0.459075 1.377624 -0.686074 -0.043564 0.000901 0.004386 0.043793 -0.006304 -0.000076 0.007438 0.011883 -0.028877 -0.014354 0.000443 0.013911 1.885709 2.716168 0.093467 -0.209081 1.547609 -0.019867 1.393351 0.000003 22 H 1.045632 -0.033236 0.026338 0.408355 0.396895 0.24373968E+01 0.18912432E+02 1.128331 1.105246 -1.702382 2.231481 0.994774 2.777252 8.460524 0.420012 1.879416 -0.605345 -0.013526 -0.019487 -0.002493 0.023852 0.001027 -0.001061 -0.003811 -0.000397 -0.018335 -0.007508 0.002181 0.005328 1.160870 1.235300 0.132793 0.010929 1.207720 -0.000341 1.039590 0.000000 23 H 1.602436 10.410376 13.147120 0.123324 0.937667 0.67478373E+01 0.64202593E+02 1.648639 1.570447 -1.032058 2.398392 0.997169 3.536420 10.110915 0.469683 1.370608 -0.689086 -0.033938 -0.000942 0.005771 0.034438 0.000854 -0.001658 0.006054 0.005381 -0.033644 -0.013610 0.005140 0.008469 1.688831 2.225513 0.026089 -0.187163 1.433182 0.048183 1.407799 0.000003 24 H 1.630627 8.113261 12.143192 0.115103 0.964681 0.69045616E+01 0.65435782E+02 1.621119 1.544057 -0.804530 2.498151 0.999426 3.387239 9.364692 0.499120 1.294856 -0.705745 -0.033569 -0.008459 0.005148 0.034999 0.002796 -0.004888 0.007910 0.002941 -0.040148 -0.017495 0.007644 0.009851 1.645509 2.184283 0.087300 -0.134943 1.406834 0.008116 1.345410 0.000006 25 H 2.787030 6.409456 11.199685 0.110803 1.045791 0.74778036E+01 0.72328322E+02 1.715288 1.610205 -0.828920 2.485702 0.999195 3.460749 9.680203 0.487026 1.300229 -0.704697 -0.019940 -0.033173 -0.005164 0.039048 0.005990 -0.003066 0.009037 0.003155 -0.037810 -0.017540 0.004549 0.012991 1.752707 1.600656 0.354682 0.078795 2.229780 0.243703 1.427685 0.000002 26 H 5.073688 6.651395 10.733354 0.102300 1.092275 0.77754191E+01 0.76304814E+02 1.788920 1.656390 -1.140227 2.332449 0.995307 3.688100 10.553122 0.471678 1.323222 -0.698301 0.020080 -0.026671 -0.014809 0.036522 0.003104 -0.007849 0.009018 0.008152 -0.038530 -0.019413 0.006506 0.012907 1.847012 1.650559 -0.433203 -0.235624 2.271077 0.440058 1.619402 0.000001 27 H 6.162611 8.576314 11.250811 0.115783 1.009878 0.73103161E+01 0.69584651E+02 1.614523 1.545972 -0.790729 2.505666 0.999610 3.246475 8.708768 0.524844 1.226022 -0.722571 0.032998 0.001103 -0.009495 0.034354 0.001162 -0.007761 0.009455 0.002521 -0.040109 -0.019429 0.007844 0.011585 1.623101 2.114949 0.038249 -0.164877 1.385546 0.012968 1.368808 0.000004 28 H 6.121204 10.863167 12.262486 0.120975 1.046684 0.78704522E+01 0.77140970E+02 1.717713 1.652858 -1.063843 2.377363 0.997316 3.516580 9.916222 0.480085 1.301676 -0.704185 0.034746 0.006574 -0.011123 0.037071 -0.001281 -0.008265 0.005262 0.015164 -0.013348 -0.011441 -0.002753 0.014194 1.737471 2.171277 0.104849 -0.113335 1.542875 0.054752 1.498262 0.000002 29 H 1.424435 10.837333 5.253580 0.125080 0.980477 0.70885915E+01 0.67694565E+02 1.648622 1.571510 -0.918153 2.452913 0.998742 3.387916 9.434871 0.490915 1.306488 -0.703425 -0.034183 -0.014004 -0.000577 0.036945 0.006521 0.000026 -0.004691 0.017056 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7.663842 8.707696 0.096055 0.089362 1.038061 0.71546071E+01 0.69291046E+02 1.775478 1.621222 -1.191400 2.301758 0.995016 3.834688 11.174079 0.459076 1.377623 -0.686074 0.043564 -0.000901 -0.004386 0.043793 -0.006304 -0.000076 0.007438 0.011883 -0.028877 -0.014354 0.000443 0.013911 1.885709 2.716167 0.093467 -0.209081 1.547609 -0.019867 1.393350 0.000003 39 H 6.229568 0.033236 -0.026338 0.408355 0.396896 0.24373999E+01 0.18912461E+02 1.128331 1.105246 -1.702382 2.231481 0.994774 2.777253 8.460525 0.420012 1.879415 -0.605345 0.013526 0.019487 0.002493 0.023852 0.001027 -0.001061 -0.003811 -0.000397 -0.018335 -0.007508 0.002181 0.005328 1.160870 1.235300 0.132793 0.010929 1.207720 -0.000341 1.039590 0.000000 40 C 6.619705 2.651672 1.381950 0.630948 22.550919 0.25039899E+03 0.52191187E+04 7.520165 5.721740 -0.185336 1.997757 0.999398 22.618284 64.834017 0.599358 0.490292 -1.003871 0.017889 -0.045358 -0.032833 0.058782 0.071059 0.061239 0.028694 0.066492 -0.065474 -0.071076 -0.049883 0.120959 8.889237 7.746804 -2.888101 -2.340510 11.512773 0.109308 7.408134 0.000006 41 C 5.816670 3.708212 2.110108 -0.022318 38.756340 0.47234706E+03 0.11302388E+05 10.006453 7.300235 -0.208563 1.930245 0.998655 28.149277 80.817643 0.604997 0.423101 -1.063270 -0.031728 0.024104 0.021787 0.045413 0.001943 -0.001289 -0.030912 -0.004227 0.075211 -0.028398 -0.014646 0.043044 12.187519 13.568384 -1.316365 -2.261348 15.063896 4.739393 7.930277 0.000002 42 C 6.467133 4.836526 2.505172 -0.201432 37.120459 0.48662277E+03 0.11811994E+05 9.735148 7.429223 0.080113 1.985161 0.999272 31.041935 91.804089 0.593266 0.425330 -1.054591 -0.010377 0.004363 0.005785 0.012657 0.006223 -0.002362 -0.018536 0.047137 -0.004384 -0.033854 0.007686 0.026168 11.294362 10.635268 -0.735674 -1.493166 15.348005 4.791620 7.899814 0.000003 43 C 5.785471 5.904845 3.157416 0.083096 33.165459 0.42700205E+03 0.99878369E+04 9.118095 7.008711 -0.159502 1.962255 0.999394 26.828636 76.783010 0.606998 0.431397 -1.055468 0.014843 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8.481571 7.027033 0.011286 1.984564 0.999123 29.264939 85.789902 0.600693 0.433019 -1.047832 0.024547 -0.012693 -0.014564 0.031238 -0.010966 -0.014475 0.010636 0.015411 -0.040049 -0.021453 -0.006325 0.027778 9.008530 9.015145 0.136390 -1.152894 12.023145 2.536807 5.987298 0.000002 47 C 3.724512 6.833812 4.045148 -0.150112 31.229178 0.42651221E+03 0.99984405E+04 8.617636 6.910002 0.237615 2.048397 0.999796 29.449858 85.068754 0.622371 0.419813 -1.060025 0.012139 -0.002165 -0.005054 0.013326 -0.001639 -0.009430 -0.001752 0.045298 -0.047393 -0.018699 -0.013728 0.032427 9.381355 8.654709 -0.110460 -1.094715 13.045254 3.047079 6.444103 0.000004 48 C 4.403489 5.785261 3.425440 0.074496 33.203789 0.42229786E+03 0.98573414E+04 9.147106 6.978906 -0.164615 1.964847 0.999255 26.799920 76.795702 0.606706 0.432501 -1.054060 -0.015861 -0.000620 0.005247 0.016718 0.009149 -0.000462 0.014527 -0.031470 -0.045464 -0.021009 -0.009085 0.030094 10.551615 9.110249 0.182322 -0.928834 15.078213 4.316020 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8.174367 -0.049521 2.024251 0.995344 28.867657 78.531915 0.654558 0.366035 -1.132234 -0.033014 0.023475 -0.013263 0.042625 0.014796 0.065852 0.015972 -0.049830 -0.045407 -0.082107 0.017666 0.064441 12.458340 10.292321 -3.870569 2.323825 14.184369 -6.297235 12.898329 0.000000 107 O 2.794631 3.345410 12.765999 -0.532706 37.572487 0.53991758E+03 0.12995158E+05 8.926735 7.226764 0.310454 2.165669 0.996612 27.085904 71.277140 0.701553 0.362737 -1.135869 0.004982 -0.044119 -0.001634 0.044430 0.003466 0.004679 0.055044 0.025410 -0.121223 -0.076521 0.030639 0.045882 10.199961 15.849381 -2.391432 -3.035280 6.750781 0.418633 7.999721 0.000002 108 O 1.672203 0.540417 -0.000310 -0.901798 45.998195 0.93725622E+03 0.25946109E+05 10.165186 9.384890 -0.522637 1.833455 0.995390 33.208771 94.341918 0.627857 0.352396 -1.141803 0.047528 0.013927 -0.051765 0.071641 0.039402 0.014238 -0.004926 -0.052787 -0.041421 -0.047169 -0.007244 0.054413 11.423694 12.800191 -0.891971 0.491968 12.358901 -1.542811 9.111991 0.000004 109 O 2.210530 13.799297 13.579366 -0.571170 36.479947 0.53748642E+03 0.12942258E+05 8.771179 7.196054 0.284585 2.144688 0.995714 27.781011 73.496299 0.704062 0.361287 -1.135231 0.046933 0.003421 0.032341 0.057099 0.023933 0.056331 -0.030169 -0.037701 -0.168928 -0.098662 0.039909 0.058754 10.265410 9.327053 -3.844818 0.585111 15.427287 -2.043644 6.041891 0.000001 110 O 1.861119 12.271888 15.181313 -0.557353 39.783375 0.63886433E+03 0.16043401E+05 9.294134 7.898735 0.010051 2.059221 0.993289 28.002399 75.362079 0.666010 0.366216 -1.132735 0.010661 0.012461 -0.004780 0.017082 0.057931 0.014493 -0.005064 0.062406 0.112650 -0.085707 0.032199 0.053508 10.309225 10.998876 -0.029266 -4.813782 7.858340 -0.599091 12.070458 0.000003 111 O 4.819757 13.551193 14.595689 -0.541871 38.158658 0.61983772E+03 0.15450624E+05 9.094691 7.801791 -0.060042 2.049066 0.992307 27.545851 73.894030 0.667262 0.368249 -1.131004 -0.008942 0.000998 -0.023353 0.025026 -0.055908 0.000953 -0.008647 0.011034 0.115678 -0.075751 0.031299 0.044452 10.380103 7.941767 -0.108791 -0.853063 13.395056 4.599546 9.803486 0.000001 112 O 6.440384 13.185064 13.099092 -0.579858 34.340477 0.52556926E+03 0.12570958E+05 8.345199 7.064076 0.345782 2.158302 0.997253 27.772641 72.970626 0.719210 0.356051 -1.140616 -0.028660 -0.009126 0.026598 0.040152 -0.004020 -0.004296 -0.045247 0.057854 -0.091143 -0.068371 0.023941 0.044430 9.367048 12.667117 4.233440 -1.360013 9.519243 -0.063834 5.914785 0.000003 113 O 1.689853 12.507203 2.181375 -0.555871 42.074745 0.61650902E+03 0.15369028E+05 9.693604 7.737160 0.025338 2.060709 0.995394 28.104025 75.749194 0.674752 0.364129 -1.132563 -0.013495 -0.028437 0.011115 0.033381 -0.045466 -0.037233 -0.036210 -0.016057 -0.033694 -0.079764 0.027558 0.052206 11.537875 9.819291 0.369055 2.172374 15.302647 -4.400967 9.491688 0.000000 114 O 1.429873 10.356068 2.595030 -0.514136 32.066394 0.50140502E+03 0.11795786E+05 7.889275 6.866485 0.850959 2.344012 0.997650 26.537632 68.071665 0.738340 0.352624 -1.148892 -0.005819 0.010635 -0.003148 0.012525 0.032387 -0.057582 0.056353 -0.002441 -0.046441 -0.100774 0.040141 0.060633 8.658215 8.493854 2.237319 1.935007 10.454891 1.153137 7.025902 0.000006 115 O 4.399593 13.049910 1.995462 -0.598315 46.600506 0.68456859E+03 0.17500590E+05 10.386715 8.174367 -0.049521 2.024251 0.995344 28.867657 78.531914 0.654558 0.366035 -1.132234 0.033014 -0.023475 0.013263 0.042625 0.014796 0.065852 0.015972 -0.049830 -0.045407 -0.082107 0.017666 0.064441 12.458339 10.292321 -3.870569 2.323825 14.184368 -6.297234 12.898328 0.000000 116 O 6.188137 11.976674 2.726718 -0.532706 37.572491 0.53991766E+03 0.12995160E+05 8.926736 7.226765 0.310454 2.165669 0.996612 27.085906 71.277146 0.701553 0.362737 -1.135869 -0.004982 0.044119 0.001634 0.044430 0.003466 0.004679 0.055044 0.025410 -0.121223 -0.076521 0.030639 0.045882 10.199962 15.849382 -2.391432 -3.035281 6.750781 0.418633 7.999722 0.000002 117 O 6.911588 13.246520 0.000310 -0.901798 45.998191 0.93725611E+03 0.25946105E+05 10.165186 9.384890 -0.522637 1.833455 0.995390 33.208771 94.341918 0.627857 0.352396 -1.141803 -0.047528 -0.013927 0.051765 0.071641 0.039402 0.014238 -0.004926 -0.052787 -0.041421 -0.047169 -0.007244 0.054413 11.423694 12.800191 -0.891971 0.491968 12.358901 -1.542811 9.111991 0.000004 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000225 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= 29648 The rms potential error without charges in kcal/mol is= 2.82984 The rms potential error with partial charges in kcal/mol is= 1.27609 The RRMSE value at monopole order= 0.45094 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.27254 The RRMSE value at monopole order with cloud penetration is= 0.44969 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.59182 The RRMSE value at dipole order= 0.20914 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.58187 The RRMSE value at dipole order with cloud penetration= 0.20562 ****************************************************** 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.