52 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 9.941100 0.000000 0.000000 }, { 0.000017 9.941100 0.000000 }, { 4.970581 4.970573 8.732172 }] Cd 12.426409 9.941118 6.738442 0.757873 Cd 7.455848 9.941106 2.372356 0.757686 Cd 2.485289 4.970555 1.993730 0.757879 Cd 7.455850 4.970567 6.359816 0.757693 C 8.868482 8.327672 4.874298 0.343813 C 6.043227 11.554553 4.874298 0.345761 C 5.842392 3.557921 0.508212 0.345018 C 9.069278 6.383182 0.508212 0.344470 C 6.043216 6.584001 3.857874 0.343807 C 8.868471 3.357120 3.857874 0.345755 C 9.069306 11.353752 8.223960 0.345013 C 5.842420 8.528491 8.223960 0.344465 N 10.051475 10.039926 4.495671 -0.052875 N 10.569507 9.354192 5.506508 -0.044912 N 9.843905 8.273297 5.766202 -0.260917 N 8.962922 9.394450 4.084037 -0.248706 N 7.885007 7.340123 4.814221 -0.114955 N 4.860232 9.842297 4.495671 -0.051142 N 4.342205 10.528037 5.506508 -0.048126 N 5.067809 11.608934 5.766202 -0.259246 N 5.948783 10.487772 4.084037 -0.249807 N 7.026702 12.542102 4.814221 -0.116328 N 7.554644 2.374929 0.129585 -0.050415 N 6.868909 1.856901 1.140422 -0.047530 N 5.788015 2.582503 1.400116 -0.259168 N 11.879750 8.434051 8.450123 -0.252549 N 4.854845 4.541394 0.448135 -0.114628 N 7.357024 7.566172 0.129585 -0.049807 N 8.042764 8.084205 1.140422 -0.047427 N 9.123660 7.358605 1.400116 -0.258811 N 12.973077 11.448193 8.450123 -0.253051 N 10.056825 5.399708 0.448135 -0.114352 N 4.860223 4.871747 4.236501 -0.052877 N 4.342191 5.557481 3.225664 -0.044910 N 5.067793 6.638376 2.965970 -0.260921 N 5.948776 5.517223 4.648135 -0.248703 N 7.026691 7.571550 3.917951 -0.114877 N 10.051466 5.069376 4.236501 -0.051143 N 10.569493 4.383636 3.225664 -0.048125 N 9.843889 3.302739 2.965970 -0.259250 N 8.962915 4.423901 4.648135 -0.249805 N 7.884996 2.369571 3.917951 -0.116257 N 7.357054 12.536744 8.602587 -0.050417 N 8.042789 13.054772 7.591750 -0.047528 N 9.123683 12.329170 7.332056 -0.259171 N 3.031948 6.477622 0.282049 -0.252547 N 10.056853 10.370279 8.284037 -0.114561 N 7.554674 7.345501 8.602587 -0.049809 N 6.868934 6.827468 7.591750 -0.047426 N 5.788038 7.553068 7.332056 -0.258814 N 1.938621 3.463480 0.282049 -0.253049 N 4.854873 9.511965 8.284037 -0.114290 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 Cd 12.426409 9.941118 6.738442 0.757873 206.854851 0.49051282E+04 0.19257870E+06 26.458557 21.744974 1.311719 2.066250 0.997414 83.606086 229.219087 0.431568 0.361492 -1.209980 0.000481 0.000062 -0.066577 0.066579 -0.197328 0.000198 -0.000698 -0.536928 -0.362576 -0.272754 -0.120860 0.393614 31.076824 44.332977 9.369007 -0.009765 18.818111 -0.003012 30.079385 -0.000036 2 Cd 7.455848 9.941106 2.372356 0.757686 206.734791 0.49009344E+04 0.19236562E+06 26.444537 21.732144 1.318693 2.068112 0.997427 83.595174 229.131987 0.431817 0.361375 -1.210124 -0.000170 0.000444 -0.067886 0.067887 0.196273 0.000227 -0.000328 0.537363 -0.366487 -0.271655 -0.122161 0.393817 31.063982 18.802452 -9.363692 0.000849 44.338990 -0.001289 30.050503 -0.000036 3 Cd 2.485289 4.970555 1.993730 0.757879 206.853269 0.49050786E+04 0.19257623E+06 26.458410 21.744848 1.311725 2.066253 0.997413 83.605789 229.217825 0.431570 0.361491 -1.209981 -0.000480 -0.000062 0.066574 0.066575 -0.197329 0.000198 -0.000698 -0.536916 -0.362581 -0.272749 -0.120861 0.393610 31.076661 44.332873 9.368851 -0.009771 18.817940 -0.003013 30.079169 -0.000036 4 Cd 7.455850 4.970567 6.359816 0.757693 206.733065 0.49008795E+04 0.19236289E+06 26.444377 21.732004 1.318700 2.068117 0.997427 83.594846 229.130591 0.431819 0.361374 -1.210125 0.000170 -0.000444 0.067881 0.067883 0.196275 0.000227 -0.000328 0.537349 -0.366493 -0.271650 -0.122163 0.393813 31.063807 18.802265 -9.363523 0.000848 44.338895 -0.001296 30.050262 -0.000036 5 C 8.868482 8.327672 4.874298 0.343813 30.090956 0.31847216E+03 0.70681833E+04 9.162671 6.416889 -0.497473 1.870418 0.998847 25.598682 76.382249 0.569195 0.484852 -1.003986 -0.013532 -0.009255 -0.010309 0.019366 -0.003878 -0.041876 0.038029 0.016158 -0.020812 -0.056941 -0.001270 0.058211 11.321809 13.990251 6.691925 3.847850 12.003790 1.123245 7.971385 -0.000020 6 C 6.043227 11.554553 4.874298 0.345761 30.045407 0.31783990E+03 0.70510609E+04 9.157047 6.412384 -0.496535 1.871035 0.998866 25.571948 76.300385 0.569113 0.485134 -1.003781 0.013216 0.009829 -0.010252 0.019400 -0.000297 0.041471 -0.038855 0.016668 -0.024172 -0.059282 0.002957 0.056325 11.316198 13.985589 6.689599 -3.847005 11.996060 -1.124042 7.966946 -0.000019 7 C 5.842392 3.557921 0.508212 0.345018 30.029251 0.31771320E+03 0.70468105E+04 9.149539 6.408236 -0.492687 1.872434 0.998820 25.564988 76.245771 0.569739 0.484700 -1.004110 -0.008578 0.012483 -0.010734 0.018564 0.002535 0.037985 0.040913 -0.017352 -0.019995 -0.056854 0.000010 0.056844 11.306138 11.984260 -6.680938 1.122927 13.972721 -3.844429 7.961433 -0.000019 8 C 9.069278 6.383182 0.508212 0.344470 30.026972 0.31772637E+03 0.70471722E+04 9.148708 6.408245 -0.492868 1.872204 0.998845 25.566558 76.250703 0.569755 0.484681 -1.004121 0.008415 -0.011764 -0.011016 0.018181 0.003000 -0.038477 -0.041381 -0.017386 -0.022639 -0.057613 -0.000016 0.057629 11.304110 11.982651 -6.679084 -1.121551 13.969278 3.842552 7.960402 -0.000019 9 C 6.043216 6.584001 3.857874 0.343807 30.091401 0.31847766E+03 0.70683327E+04 9.162759 6.416946 -0.497470 1.870416 0.998847 25.598818 76.382683 0.569192 0.484852 -1.003986 0.013532 0.009253 0.010310 0.019366 -0.003878 -0.041875 0.038030 0.016160 -0.020812 -0.056941 -0.001270 0.058211 11.321930 13.990436 6.692009 3.847930 12.003880 1.123286 7.971472 -0.000019 10 C 8.868471 3.357120 3.857874 0.345755 30.045817 0.31784495E+03 0.70511980E+04 9.157128 6.412437 -0.496533 1.871033 0.998866 25.572073 76.300781 0.569110 0.485134 -1.003781 -0.013215 -0.009828 0.010252 0.019399 -0.000297 0.041470 -0.038856 0.016670 -0.024172 -0.059282 0.002957 0.056324 11.316310 13.985760 6.689676 -3.847080 11.996143 -1.124080 7.967027 -0.000019 11 C 9.069306 11.353752 8.223960 0.345013 30.029627 0.31771786E+03 0.70469367E+04 9.149612 6.408285 -0.492684 1.872432 0.998820 25.565102 76.246127 0.569737 0.484700 -1.004111 0.008577 -0.012483 0.010735 0.018564 0.002535 0.037986 0.040912 -0.017354 -0.019995 -0.056854 0.000010 0.056844 11.306240 11.984334 -6.681008 1.122962 13.972877 -3.844497 7.961507 -0.000019 12 C 5.842420 8.528491 8.223960 0.344465 30.027323 0.31773074E+03 0.70472903E+04 9.148777 6.408290 -0.492866 1.872202 0.998845 25.566664 76.251034 0.569753 0.484681 -1.004121 -0.008414 0.011764 0.011017 0.018181 0.003000 -0.038478 -0.041380 -0.017387 -0.022639 -0.057613 -0.000016 0.057629 11.304205 11.982721 -6.679149 -1.121584 13.969424 3.842616 7.960471 -0.000019 13 N 10.051475 10.039926 4.495671 -0.052875 26.837343 0.41191472E+03 0.93744581E+04 7.375774 6.516400 0.681328 2.235239 0.999678 26.415826 70.219478 0.696190 0.386580 -1.104972 -0.130978 -0.250604 0.092916 0.297642 -0.096557 0.066021 0.094369 0.160722 0.168403 -0.203524 0.083259 0.120265 7.750456 8.217879 1.534445 2.166132 7.844387 -0.993100 7.189101 -0.000018 14 N 10.569507 9.354192 5.506508 -0.044912 29.274505 0.41161144E+03 0.93559728E+04 7.896434 6.484917 0.355284 2.157263 0.999285 25.658689 67.930555 0.703318 0.383136 -1.108614 -0.134145 -0.071092 -0.061458 0.163786 -0.020977 -0.032267 -0.008452 -0.056177 -0.003630 -0.055051 0.019171 0.035879 9.000164 11.260739 2.626674 3.986235 7.212646 0.198760 8.527108 -0.000001 15 N 9.843905 8.273297 5.766202 -0.260917 34.771257 0.53464717E+03 0.13030773E+05 8.957077 7.517855 0.288551 2.086551 0.999401 29.193416 81.188333 0.633945 0.396417 -1.094395 0.005392 0.163293 -0.135472 0.212241 0.048759 -0.051549 0.120461 0.111972 -0.148057 -0.180412 0.080445 0.099967 9.969286 11.700563 3.180744 4.177299 8.618529 0.607004 9.588765 -0.000028 16 N 8.962922 9.394450 4.084037 -0.248706 34.603538 0.54788780E+03 0.13478545E+05 9.004029 7.693488 -0.069708 1.995586 0.997294 28.891847 81.574889 0.614566 0.405122 -1.084984 0.088354 -0.002303 0.067883 0.111444 0.012668 -0.041961 0.031937 0.002939 -0.020018 -0.060472 0.014937 0.045535 9.741103 9.685472 1.952140 2.928094 10.451777 -1.353199 9.086061 -0.000017 17 N 7.885007 7.340123 4.814221 -0.114955 38.792316 0.48331571E+03 0.11488312E+05 9.803704 7.232168 -0.060698 2.027227 0.996033 26.790209 73.622791 0.634956 0.405824 -1.087793 -0.019914 0.133956 -0.124746 0.184126 -0.010674 -0.020734 0.133058 0.132501 -0.026381 -0.171101 0.058370 0.112731 11.918218 15.057481 6.652407 3.863343 12.197831 2.116516 8.499342 -0.000020 18 N 4.860232 9.842297 4.495671 -0.051142 26.816699 0.41148915E+03 0.93623180E+04 7.371214 6.512221 0.690569 2.238086 0.999684 26.406558 70.184781 0.696546 0.386484 -1.105045 0.131142 0.250136 0.093127 0.297387 -0.097138 -0.066765 -0.094539 0.161485 0.172801 -0.204843 0.083235 0.121608 7.745836 8.213083 1.533067 -2.165210 7.838719 0.992149 7.185706 -0.000018 19 N 4.342205 10.528037 5.506508 -0.048126 29.368355 0.41312795E+03 0.94005121E+04 7.918165 6.500407 0.349075 2.154894 0.999266 25.702598 68.117150 0.701797 0.383555 -1.108142 0.133390 0.070366 -0.062318 0.163181 -0.020503 0.033310 0.007593 -0.054284 -0.005005 -0.054932 0.019514 0.035417 9.027552 11.298872 2.637131 -4.003522 7.230728 -0.202391 8.553055 -0.000002 20 N 5.067809 11.608934 5.766202 -0.259246 34.725784 0.53375110E+03 0.13003995E+05 8.951791 7.513165 0.316745 2.096029 0.999425 29.163687 81.100775 0.633913 0.396587 -1.094234 -0.008045 -0.164557 -0.134889 0.212929 0.052980 0.051872 -0.121340 0.112113 -0.155242 -0.183442 0.080173 0.103269 9.963925 11.695521 3.180127 -4.174952 8.613746 -0.607468 9.582509 -0.000029 21 N 5.948783 10.487772 4.084037 -0.249807 34.648401 0.54870951E+03 0.13503753E+05 9.011225 7.698577 -0.071750 1.994862 0.997268 28.913891 81.650931 0.614447 0.405051 -1.085037 -0.086378 0.003811 0.067701 0.109814 0.011248 0.042874 -0.031130 0.002554 -0.016862 -0.059701 0.012942 0.046759 9.750015 9.695819 1.955234 -2.933055 10.459352 1.353176 9.094874 -0.000016 22 N 7.026702 12.542102 4.814221 -0.116328 38.852132 0.48420100E+03 0.11516018E+05 9.817673 7.241480 -0.060900 2.026585 0.995964 26.817640 73.748697 0.634117 0.406126 -1.087459 0.020902 -0.133467 -0.124589 0.183774 -0.010754 0.020717 -0.133508 0.131596 -0.026909 -0.171289 0.058186 0.113104 11.936866 15.081747 6.665461 -3.869349 12.217512 -2.120265 8.511341 -0.000021 23 N 7.554644 2.374929 0.129585 -0.050415 26.696051 0.40915467E+03 0.92945665E+04 7.343336 6.488916 0.692921 2.239856 0.999678 26.350094 69.945085 0.698677 0.385912 -1.105622 -0.250453 0.133882 0.091689 0.298426 0.094684 0.095463 -0.065892 -0.162615 0.166306 -0.203246 0.082811 0.120435 7.715692 7.805734 -1.523869 -0.987596 8.181497 -2.156401 7.159845 -0.000018 24 N 6.868909 1.856901 1.140422 -0.047530 29.461702 0.41465794E+03 0.94453185E+04 7.939481 6.515911 0.346127 2.153236 0.999302 25.745797 68.297721 0.700306 0.383965 -1.107698 -0.069242 0.133456 -0.062864 0.162962 0.021690 -0.007988 0.032908 0.055667 0.002442 -0.055810 0.020400 0.035410 9.054057 7.247260 -2.647028 0.206055 11.337309 -4.020635 8.577601 -0.000002 25 N 5.788015 2.582503 1.400116 -0.259168 34.693397 0.53316264E+03 0.12985340E+05 8.942888 7.506365 0.313753 2.095184 0.999434 29.158892 81.058941 0.634573 0.396306 -1.094490 0.164981 -0.007822 -0.135471 0.213617 -0.051298 0.120694 0.052523 -0.113126 -0.153515 -0.182537 0.079845 0.102693 9.953296 8.604316 -3.175188 0.606149 11.682646 -4.169740 9.572925 -0.000028 26 N 11.879750 8.434051 8.450123 -0.252549 34.798831 0.55170353E+03 0.13598987E+05 9.045431 7.726212 -0.086592 1.989489 0.997182 28.992124 81.997213 0.612416 0.405750 -1.084324 -0.003836 -0.086394 0.067242 0.109545 -0.010551 0.031837 0.043170 -0.003629 -0.010301 -0.059488 0.011129 0.048359 9.788210 10.496697 -1.958542 -1.359735 9.734707 -2.950876 9.133226 -0.000016 27 N 4.854845 4.541394 0.448135 -0.114628 38.784507 0.48326102E+03 0.11487012E+05 9.804120 7.233038 -0.061646 2.026842 0.996089 26.786121 73.618356 0.634731 0.405967 -1.087666 0.133921 0.019680 -0.125146 0.184346 0.009736 0.133440 0.020468 -0.131875 -0.026666 -0.171324 0.058957 0.112367 11.919176 12.201981 -6.654265 2.116617 15.057335 -3.862206 8.498213 -0.000021 28 N 7.357024 7.566172 0.129585 -0.049807 26.719055 0.40961140E+03 0.93079474E+04 7.349344 6.494051 0.685565 2.237511 0.999656 26.358744 69.989408 0.698126 0.386092 -1.105444 0.250961 -0.135011 0.092394 0.299576 0.093255 -0.094872 0.066224 -0.161809 0.170020 -0.202124 0.081141 0.120983 7.722078 7.812941 -1.525942 0.988497 8.188187 2.158134 7.165108 -0.000018 29 N 8.042764 8.084205 1.140422 -0.047427 29.394420 0.41355653E+03 0.94128327E+04 7.923865 6.504599 0.357622 2.157300 0.999293 25.711528 68.153167 0.701428 0.383652 -1.108057 0.069371 -0.132376 -0.063344 0.162321 0.021693 0.007629 -0.033402 0.055824 0.004591 -0.056255 0.020923 0.035332 9.034594 7.234092 -2.639481 -0.203436 11.310496 4.008680 8.559194 -0.000001 30 N 9.123660 7.358605 1.400116 -0.258811 34.722410 0.53373411E+03 0.13003148E+05 8.949275 7.511655 0.311162 2.094495 0.999443 29.170552 81.111788 0.634169 0.396440 -1.094363 -0.165380 0.007421 -0.135403 0.213868 -0.052385 -0.120112 -0.052019 -0.113602 -0.154065 -0.182319 0.078867 0.103452 9.960333 8.609870 -3.176976 -0.605805 11.690878 4.173235 9.580252 -0.000028 31 N 12.973077 11.448193 8.450123 -0.253051 34.805384 0.55186556E+03 0.13604264E+05 9.046909 7.727696 -0.085531 1.989838 0.997185 28.997807 82.022745 0.612303 0.405787 -1.084277 0.003792 0.085272 0.066775 0.108372 -0.010608 -0.031838 -0.043780 -0.002745 -0.011215 -0.060091 0.011417 0.048674 9.789362 10.498735 -1.959420 1.359800 9.735068 2.950336 9.134282 -0.000017 32 N 10.056825 5.399708 0.448135 -0.114352 38.772889 0.48312416E+03 0.11482626E+05 9.801108 7.231303 -0.054619 2.028799 0.996034 26.782022 73.596761 0.634919 0.405887 -1.087750 -0.134212 -0.019367 -0.124922 0.184373 0.009604 -0.133598 -0.020764 -0.131046 -0.026603 -0.171244 0.058590 0.112653 11.914737 12.196513 -6.651377 -2.115641 15.051913 3.860434 8.495784 -0.000021 33 N 4.860223 4.871747 4.236501 -0.052877 26.837354 0.41191493E+03 0.93744645E+04 7.375780 6.516405 0.681330 2.235240 0.999678 26.415817 70.219469 0.696189 0.386580 -1.104972 0.130979 0.250604 -0.092916 0.297643 -0.096559 0.066022 0.094369 0.160720 0.168402 -0.203524 0.083259 0.120265 7.750463 8.217889 1.534443 2.166140 7.844389 -0.993100 7.189110 -0.000018 34 N 4.342191 5.557481 3.225664 -0.044910 29.274384 0.41160957E+03 0.93559186E+04 7.896410 6.484900 0.355290 2.157266 0.999285 25.658633 67.930346 0.703320 0.383135 -1.108615 0.134146 0.071091 0.061457 0.163787 -0.020978 -0.032267 -0.008451 -0.056179 -0.003627 -0.055051 0.019172 0.035880 9.000134 11.260695 2.626655 3.986222 7.212617 0.198758 8.527090 -0.000002 35 N 5.067793 6.638376 2.965970 -0.260921 34.771396 0.53465092E+03 0.13030890E+05 8.957102 7.517887 0.288539 2.086545 0.999401 29.193520 81.188763 0.633942 0.396417 -1.094395 -0.005392 -0.163294 0.135472 0.212242 0.048757 -0.051549 0.120461 0.111971 -0.148055 -0.180412 0.080446 0.099966 9.969301 11.700558 3.180719 4.177302 8.618541 0.606990 9.588804 -0.000028 36 N 5.948776 5.517223 4.648135 -0.248703 34.603380 0.54788479E+03 0.13478452E+05 9.004000 7.693465 -0.069702 1.995589 0.997294 28.891772 81.574597 0.614567 0.405122 -1.084984 -0.088353 0.002302 -0.067884 0.111444 0.012668 -0.041960 0.031937 0.002937 -0.020022 -0.060472 0.014938 0.045534 9.741073 9.685462 1.952136 2.928104 10.451721 -1.353172 9.086036 -0.000016 37 N 7.026691 7.571550 3.917951 -0.114877 38.788585 0.48326381E+03 0.11486706E+05 9.802864 7.231610 -0.060524 2.027301 0.996033 26.788798 73.616379 0.635006 0.405805 -1.087812 0.019915 -0.133957 0.124748 0.184129 -0.010673 -0.020733 0.133055 0.132504 -0.026384 -0.171099 0.058372 0.112727 11.917134 15.056124 6.651675 3.862989 12.196629 2.116304 8.498650 -0.000021 38 N 10.051466 5.069376 4.236501 -0.051143 26.816693 0.41148905E+03 0.93623152E+04 7.371216 6.512223 0.690571 2.238087 0.999684 26.406542 70.184740 0.696546 0.386484 -1.105045 -0.131143 -0.250136 -0.093127 0.297387 -0.097139 -0.066765 -0.094538 0.161483 0.172799 -0.204843 0.083236 0.121607 7.745838 8.213088 1.533063 -2.165217 7.838717 0.992150 7.185711 -0.000017 39 N 10.569493 4.383636 3.225664 -0.048125 29.368256 0.41312640E+03 0.94004673E+04 7.918145 6.500393 0.349080 2.154897 0.999266 25.702552 68.116979 0.701798 0.383555 -1.108143 -0.133392 -0.070366 0.062317 0.163181 -0.020503 0.033310 0.007592 -0.054285 -0.005001 -0.054932 0.019515 0.035418 9.027527 11.298837 2.637114 -4.003512 7.230703 -0.202389 8.553041 -0.000002 40 N 9.843889 3.302739 2.965970 -0.259250 34.725934 0.53375496E+03 0.13004116E+05 8.951819 7.513199 0.316731 2.096023 0.999425 29.163792 81.101216 0.633911 0.396588 -1.094234 0.008046 0.164558 0.134889 0.212930 0.052978 0.051872 -0.121341 0.112112 -0.155240 -0.183442 0.080174 0.103268 9.963945 11.695524 3.180106 -4.174958 8.613762 -0.607455 9.582550 -0.000028 41 N 8.962915 4.423901 4.648135 -0.249805 34.648243 0.54870649E+03 0.13503659E+05 9.011196 7.698554 -0.071744 1.994866 0.997268 28.913814 81.650626 0.614448 0.405051 -1.085037 0.086378 -0.003811 -0.067701 0.109814 0.011248 0.042873 -0.031130 0.002553 -0.016867 -0.059701 0.012943 0.046758 9.749984 9.695806 1.955229 -2.933064 10.459299 1.353152 9.094847 -0.000016 42 N 7.884996 2.369571 3.917951 -0.116257 38.848687 0.48415306E+03 0.11514533E+05 9.816897 7.240965 -0.060741 2.026653 0.995964 26.816336 73.742764 0.634163 0.406108 -1.087477 -0.020902 0.133468 0.124591 0.183776 -0.010753 0.020716 -0.133506 0.131598 -0.026911 -0.171287 0.058188 0.113100 11.935865 15.080493 6.664785 -3.869023 12.216401 -2.120070 8.510701 -0.000020 43 N 7.357054 12.536744 8.602587 -0.050417 26.696066 0.40915495E+03 0.92945749E+04 7.343341 6.488920 0.692922 2.239857 0.999678 26.350091 69.945091 0.698676 0.385912 -1.105621 0.250453 -0.133883 -0.091689 0.298426 0.094685 0.095462 -0.065892 -0.162613 0.166306 -0.203246 0.082812 0.120435 7.715699 7.805736 -1.523868 -0.987597 8.181507 -2.156409 7.159854 -0.000018 44 N 8.042789 13.054772 7.591750 -0.047528 29.461598 0.41465631E+03 0.94452713E+04 7.939460 6.515896 0.346133 2.153239 0.999302 25.745749 68.297539 0.700307 0.383965 -1.107698 0.069242 -0.133457 0.062863 0.162963 0.021691 -0.007987 0.032908 0.055669 0.002446 -0.055811 0.020400 0.035411 9.054031 7.247234 -2.647011 0.206054 11.337272 -4.020624 8.577587 -0.000002 45 N 9.123683 12.329170 7.332056 -0.259171 34.693523 0.53316598E+03 0.12985444E+05 8.942911 7.506393 0.313740 2.095179 0.999434 29.158984 81.059323 0.634571 0.396307 -1.094490 -0.164982 0.007823 0.135471 0.213618 -0.051297 0.120695 0.052523 -0.113125 -0.153512 -0.182537 0.079846 0.102691 9.953311 8.604328 -3.175167 0.606138 11.682644 -4.169744 9.572959 -0.000028 46 N 3.031948 6.477622 0.282049 -0.252547 34.798702 0.55170105E+03 0.13598910E+05 9.045407 7.726193 -0.086587 1.989491 0.997182 28.992063 81.996972 0.612417 0.405750 -1.084325 0.003835 0.086394 -0.067243 0.109545 -0.010551 0.031838 0.043169 -0.003628 -0.010305 -0.059489 0.011130 0.048359 9.788186 10.496650 -1.958539 -1.359712 9.734701 -2.950886 9.133206 -0.000016 47 N 10.056853 10.370279 8.284037 -0.114561 38.781315 0.48321663E+03 0.11485638E+05 9.803400 7.232560 -0.061500 2.026904 0.996089 26.784914 73.612862 0.634774 0.405951 -1.087682 -0.133922 -0.019681 0.125148 0.184348 0.009735 0.133438 0.020466 -0.131877 -0.026668 -0.171322 0.058958 0.112363 11.918247 12.200951 -6.653638 2.116435 15.056172 -3.861903 8.497619 -0.000021 48 N 7.554674 7.345501 8.602587 -0.049809 26.719061 0.40961153E+03 0.93079514E+04 7.349349 6.494055 0.685568 2.237512 0.999656 26.358734 69.989391 0.698125 0.386092 -1.105444 -0.250960 0.135012 -0.092394 0.299576 0.093256 -0.094872 0.066225 -0.161807 0.170019 -0.202124 0.081141 0.120983 7.722084 7.812941 -1.525940 0.988498 8.188194 2.158141 7.165116 -0.000018 49 N 6.868934 6.827468 7.591750 -0.047426 29.394302 0.41355469E+03 0.94127794E+04 7.923841 6.504582 0.357628 2.157303 0.999293 25.711473 68.152954 0.701430 0.383652 -1.108058 -0.069370 0.132377 0.063343 0.162321 0.021694 0.007628 -0.033402 0.055826 0.004595 -0.056255 0.020923 0.035332 9.034564 7.234064 -2.639463 -0.203435 11.310452 4.008666 8.559175 -0.000001 50 N 5.788038 7.553068 7.332056 -0.258814 34.722522 0.53373714E+03 0.13003243E+05 8.949296 7.511681 0.311150 2.094490 0.999443 29.170634 81.112132 0.634167 0.396441 -1.094363 0.165381 -0.007421 0.135403 0.213869 -0.052383 -0.120112 -0.052019 -0.113601 -0.154063 -0.182319 0.078868 0.103450 9.960346 8.609881 -3.176957 -0.605795 11.690875 4.173238 9.580283 -0.000029 51 N 1.938621 3.463480 0.282049 -0.253049 34.805239 0.55186282E+03 0.13604178E+05 9.046881 7.727676 -0.085526 1.989840 0.997185 28.997737 82.022467 0.612304 0.405787 -1.084277 -0.003792 -0.085272 -0.066776 0.108373 -0.010608 -0.031838 -0.043780 -0.002743 -0.011218 -0.060092 0.011418 0.048673 9.789333 10.498686 -1.959417 1.359778 9.735056 2.950342 9.134258 -0.000016 52 N 4.854873 9.511965 8.284037 -0.114290 38.769910 0.48308271E+03 0.11481343E+05 9.800437 7.230857 -0.054481 2.028858 0.996035 26.780895 73.591640 0.634959 0.405872 -1.087765 0.134213 0.019368 0.124924 0.184375 0.009603 -0.133595 -0.020763 -0.131048 -0.026606 -0.171242 0.058592 0.112650 11.913871 12.195553 -6.650792 -2.115472 15.050830 3.860152 8.495231 -0.000021 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -0.000977 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= 15320 The rms potential error without charges in kcal/mol is= 4.83793 The rms potential error with partial charges in kcal/mol is= 2.22979 The RRMSE value at monopole order= 0.46090 The rms potential error with partial charges and cloud penetration in kcal/mol is= 2.19042 The RRMSE value at monopole order with cloud penetration is= 0.45276 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 1.18214 The RRMSE value at dipole order= 0.24435 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 1.14137 The RRMSE value at dipole order with cloud penetration= 0.23592 ****************************************************** 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.