280 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 16.483000 0.000000 0.000000 }, { 5.359526 17.196780 0.000000 }, { -5.359496 -5.223345 16.384329 }] Cd 4.987832 -0.131682 10.542824 0.908917 Cd 3.253693 10.084720 3.076813 0.908923 Cd 11.495198 12.105117 5.841505 0.908917 Cd 13.229337 1.888715 13.307516 0.908923 Cd 5.561752 -2.611673 8.192165 1.130938 Cd 2.679763 8.598390 0.000000 1.130917 H 2.581497 10.531472 14.547646 0.090463 H 3.475605 11.682226 13.947979 0.091376 H 2.454211 11.278830 10.520378 0.091638 H 3.783995 10.771283 11.195412 0.092495 H 1.435930 12.705002 12.919043 0.088323 H 0.595468 11.552640 13.577693 0.086983 H 2.390876 8.810383 12.103104 0.092179 H 1.157958 9.461595 11.365809 0.095595 H 5.045400 11.716955 9.787998 0.121891 H 6.995572 12.741097 9.024488 0.112766 H 0.898149 -1.336632 11.372363 0.111783 H -1.043518 -2.310429 12.058866 0.126794 H 10.608830 -3.487679 13.318821 0.120817 H 8.803761 -2.064059 13.125486 0.115172 H 13.212890 13.336257 9.730653 0.109660 H 15.025472 11.973171 9.879750 0.135401 H 15.612600 8.328668 14.827818 0.123873 H 14.353094 6.425836 14.873694 0.112876 H -0.425629 5.243997 11.519822 0.112710 H 0.910599 7.163181 11.557506 0.116996 H 6.043399 1.543344 13.073056 0.113600 H 2.404450 2.044467 14.516515 0.133527 H 2.255159 0.832467 12.406214 0.129817 H 6.454497 3.611624 14.293689 0.126181 H 9.049804 7.278609 0.288364 0.127415 H 5.660056 10.661508 14.452617 0.090466 H 4.765949 9.740644 15.366862 0.091376 H 5.787333 6.597508 13.941426 0.091636 H 4.457551 7.394812 13.662892 0.092497 H 6.805623 8.449663 16.028789 0.088323 H 7.646085 9.427212 15.130928 0.086983 H 5.850668 8.855223 12.070335 0.092198 H 7.083585 7.954963 12.466836 0.095670 H 3.196144 5.766654 14.136399 0.121894 H 1.245972 4.728144 14.880248 0.112768 H 7.343375 11.241058 2.180754 0.111782 H 9.285043 12.190908 1.461482 0.126788 H 14.115696 13.748913 0.722549 0.120821 H 15.920767 13.132302 2.020188 0.115177 H 11.511657 5.220172 15.661780 0.109672 H 9.699072 5.776249 14.408379 0.135402 H 9.111950 11.597522 12.438983 0.123874 H 10.371453 12.219197 10.639983 0.112874 H 8.667165 9.382752 8.495275 0.112710 H 7.330941 8.835723 10.335235 0.116997 H 18.681135 11.986638 5.441236 0.113599 H 5.837088 13.209689 6.357120 0.133529 H 5.986372 11.567223 4.561397 0.129817 H 18.270043 12.521382 7.782556 0.126182 H -0.808291 -1.936062 7.022323 0.127414 H 13.901533 1.441963 1.836683 0.090463 H 13.007425 0.291209 2.436350 0.091376 H 14.028819 0.694605 5.863951 0.091638 H 12.699035 1.202152 5.188917 0.092495 H 15.047100 -0.731567 3.465286 0.088323 H 15.887562 0.420795 2.806636 0.086983 H 14.092154 3.163052 4.281225 0.092179 H 15.325072 2.511840 5.018520 0.095595 H 11.437630 0.256480 6.596331 0.121891 H 9.487458 -0.767662 7.359841 0.112766 H 15.584881 13.310067 5.011966 0.111783 H 17.526548 14.283864 4.325463 0.126794 H 5.874200 15.461114 3.065508 0.120817 H 7.679269 14.037494 3.258843 0.115172 H 3.270140 -1.362822 6.653676 0.109660 H 1.457558 0.000264 6.504579 0.135401 H 0.870430 3.644767 1.556511 0.123873 H 2.129936 5.547599 1.510635 0.112876 H 16.908659 6.729438 4.864507 0.112710 H 15.572431 4.810254 4.826823 0.116996 H 10.439631 10.430091 3.311273 0.113600 H 14.078580 9.928968 1.867814 0.133527 H 14.227871 11.140968 3.978115 0.129817 H 10.028533 8.361811 2.090640 0.126181 H 7.433226 4.694826 16.095965 0.127415 H 10.822974 1.311927 1.931712 0.090466 H 11.717081 2.232791 1.017467 0.091376 H 10.695697 5.375927 2.442903 0.091636 H 12.025479 4.578623 2.721437 0.092497 H 9.677407 3.523772 0.355540 0.088323 H 8.836945 2.546223 1.253401 0.086983 H 10.632362 3.118212 4.313994 0.092198 H 9.399445 4.018472 3.917493 0.095670 H 13.286886 6.206781 2.247930 0.121894 H 15.237058 7.245291 1.504081 0.112768 H 9.139655 0.732377 14.203575 0.111782 H 7.197987 -0.217473 14.922847 0.126788 H 2.367334 -1.775478 15.661780 0.120821 H 0.562263 -1.158867 14.364141 0.115177 H 4.971373 6.753263 0.722549 0.109672 H 6.783958 6.197186 1.975950 0.135402 H 7.371080 0.375913 3.945346 0.123874 H 6.111577 -0.245762 5.744346 0.112874 H 7.815865 2.590683 7.889054 0.112710 H 9.152089 3.137712 6.049094 0.116997 H -2.198105 -0.013203 10.943093 0.113599 H 10.645942 -1.236254 10.027209 0.133529 H 10.496658 0.406212 11.822932 0.129817 H -1.787013 -0.547947 8.601773 0.126182 H 17.291321 13.909497 9.362006 0.127414 C 2.201497 10.858872 12.538927 0.081612 C 3.094654 10.806573 13.771029 -0.074036 C 2.997989 11.324352 11.321571 -0.077550 C 1.080604 11.812176 12.779777 -0.073210 C 1.661752 9.441488 12.194856 -0.078821 C 4.531790 13.185768 11.049591 0.284593 C 5.298996 12.549191 10.117323 -0.251627 C 6.465720 13.162152 9.661839 -0.079566 C 1.470268 -2.799128 10.166476 -0.057557 C 0.664989 -2.177836 11.049591 -0.082040 C -0.485079 -2.766593 11.472307 -0.233904 C 2.781456 -2.203621 9.776529 0.610979 C 15.665753 12.682809 11.650896 0.279882 C 10.047487 -3.559929 12.579888 -0.256997 C 8.975243 -2.694480 12.465198 -0.080189 C 8.176747 -2.780423 11.359255 -0.056421 C 13.792041 13.436608 10.451563 -0.069606 C 14.852999 12.595822 10.548231 -0.225400 C 7.057381 -1.835459 11.183943 0.601149 C 0.118204 7.947497 13.186108 0.296921 C -0.762787 7.702272 14.149507 -0.223840 C 14.961246 6.560278 14.182275 -0.068450 C 15.091591 5.620861 13.207408 -0.045264 C -0.513796 5.854851 12.214517 -0.082285 C 0.276489 7.027977 12.224348 -0.266995 C 14.318921 4.349978 13.261476 0.597736 C 5.119926 1.524411 13.164808 0.098076 C 3.116373 1.803962 13.970917 -0.099945 C 3.036950 1.135089 12.810907 -0.034806 C 5.001121 2.765300 15.319348 0.177781 C 6.091437 3.518857 15.145674 -0.161678 C 9.801520 7.812682 0.172035 -0.137834 C 6.040052 8.648248 14.154422 0.081633 C 5.146898 9.838024 14.478832 -0.074036 C 5.243558 7.347022 14.228151 -0.077540 C 7.160947 8.588162 15.135843 -0.073209 C 6.579793 8.750949 12.699493 -0.078963 C 3.709759 6.522506 15.919014 0.284586 C 2.942550 5.827637 15.029345 -0.251628 C 1.775826 5.207492 15.474999 -0.079568 C 6.771251 10.536362 0.421077 -0.057563 C 7.576533 11.189043 1.281255 -0.082061 C 8.726602 11.770616 0.848708 -0.233867 C 5.460063 9.983959 0.870008 0.610980 C 9.058797 7.248171 15.622458 0.279883 C 14.677037 13.066836 0.429269 -0.257021 C 15.749282 12.694693 1.218994 -0.080178 C 16.547775 11.667106 0.801194 -0.056427 C 10.932508 5.876542 15.976359 -0.069618 C 9.871548 6.224023 15.204657 -0.225397 C 17.667143 11.213054 1.648263 0.601176 C 8.123341 10.149153 11.577167 0.296919 C 9.004334 11.141520 11.636150 -0.223849 C 9.763300 11.519609 10.558062 -0.068439 C 9.632951 10.876138 9.366921 -0.045275 C 8.755336 9.859085 9.288276 -0.082284 C 7.965052 9.512126 10.408964 -0.266993 C 10.405619 11.313669 8.172503 0.597743 C 3.121608 12.079806 5.451066 0.098083 C 5.125163 12.762919 5.962257 -0.099947 C 5.204583 11.860877 4.972644 -0.034798 C 3.240421 13.755645 7.287750 0.177778 C 18.633106 13.361292 7.952953 -0.161676 C -1.560006 -2.209114 7.495831 -0.137836 C 14.281533 1.114563 3.845402 0.081612 C 13.388376 1.166862 2.613300 -0.074036 C 13.485041 0.649083 5.062758 -0.077550 C 15.402426 0.161259 3.604552 -0.073210 C 14.821278 2.531947 4.189473 -0.078821 C 11.951240 -1.212333 5.334738 0.284593 C 11.184034 -0.575756 6.267006 -0.251627 C 10.017310 -1.188717 6.722490 -0.079566 C 15.012762 14.772563 6.217853 -0.057557 C 15.818041 14.151271 5.334738 -0.082040 C 16.968109 14.740028 4.912022 -0.233904 C 13.701574 14.177056 6.607800 0.610979 C 0.817277 -0.709374 4.733433 0.279882 C 6.435543 15.533364 3.804441 -0.256996 C 7.507787 14.667915 3.919131 -0.080189 C 8.306283 14.753858 5.025074 -0.056421 C 2.690989 -1.463173 5.932766 -0.069606 C 1.630031 -0.622387 5.836098 -0.225400 C 9.425649 13.808894 5.200386 0.601149 C 16.364826 4.025938 3.198221 0.296921 C 17.245817 4.271163 2.234822 -0.223840 C 1.521784 5.413157 2.202054 -0.068450 C 1.391439 6.352574 3.176921 -0.045264 C 16.996826 6.118584 4.169812 -0.082285 C 16.206541 4.945458 4.159981 -0.266995 C 2.164109 7.623457 3.122853 0.597736 C 11.363104 10.449024 3.219521 0.098076 C 13.366657 10.169473 2.413412 -0.099945 C 13.446080 10.838346 3.573422 -0.034806 C 11.481909 9.208135 1.064981 0.177780 C 10.391593 8.454578 1.238655 -0.161675 C 6.681510 4.160753 16.212294 -0.137831 C 10.442978 3.325187 2.229907 0.081633 C 11.336132 2.135411 1.905497 -0.074036 C 11.239472 4.626413 2.156178 -0.077540 C 9.322083 3.385273 1.248486 -0.073209 C 9.903237 3.222486 3.684836 -0.078963 C 12.773271 5.450929 0.465315 0.284586 C 13.540480 6.145798 1.354984 -0.251628 C 14.707204 6.765943 0.909330 -0.079568 C 9.711779 1.437073 15.963252 -0.057563 C 8.906497 0.784392 15.103074 -0.082061 C 7.756428 0.202819 15.535621 -0.233867 C 11.022967 1.989476 15.514321 0.610980 C 7.424233 4.725264 0.761871 0.279883 C 1.805993 -1.093401 15.955060 -0.257021 C 0.733748 -0.721258 15.165335 -0.080178 C -0.064745 0.306329 15.583135 -0.056427 C 5.550522 6.096893 0.407970 -0.069618 C 6.611482 5.749412 1.179672 -0.225397 C -1.184113 0.760381 14.736066 0.601176 C 8.359689 1.824282 4.807162 0.296919 C 7.478696 0.831915 4.748179 -0.223849 C 6.719730 0.453826 5.826267 -0.068439 C 6.850079 1.097297 7.017408 -0.045275 C 7.727694 2.114350 7.096053 -0.082284 C 8.517978 2.461309 5.975365 -0.266993 C 6.077411 0.659766 8.211826 0.597743 C 13.361422 -0.106371 10.933263 0.098083 C 11.357867 -0.789484 10.422072 -0.099947 C 11.278447 0.112558 11.411685 -0.034798 C 13.242609 -1.782210 9.096579 0.177777 C -2.150076 -1.387857 8.431376 -0.161672 C 18.043036 14.182549 8.888498 -0.137833 N 4.312844 0.976719 12.325931 -0.263988 N 4.438654 2.070287 14.203575 0.015646 N 3.928687 11.446917 4.674449 -0.264003 N 3.802883 12.903691 6.286667 0.015645 N 12.170186 10.996716 4.058398 -0.263988 N 12.044376 9.903148 2.180754 0.015646 N 12.554343 0.526518 11.709880 -0.264003 N 12.680147 -0.930256 10.097662 0.015645 O 3.379578 12.676340 11.590274 -0.212838 O 16.704050 11.816115 11.688580 -0.191969 O 0.817075 9.075372 13.289329 -0.195096 O 3.076605 -1.109850 10.331958 -0.582188 O 3.482558 -2.816508 8.942567 -0.580184 O 6.981551 -0.822787 11.896661 -0.572141 O 6.163394 -2.103977 10.327043 -0.609772 O 13.531398 4.177439 14.239620 -0.618482 O 14.473009 3.518274 12.358699 -0.548891 O 4.861972 7.192378 15.597881 -0.212853 O 8.020499 7.547324 14.808157 -0.191969 O 7.424473 9.904917 12.683109 -0.195068 O 5.164918 10.180925 2.080810 -0.582185 O 4.758958 9.375556 0.032769 -0.580181 O 17.742976 11.584510 2.829574 -0.572162 O 18.561127 10.478197 1.132157 -0.609760 O 11.193143 12.298008 8.305216 -0.618480 O 10.251526 10.706166 7.105883 -0.548892 O 13.103452 -0.702905 4.794055 -0.212838 O -0.221020 0.157320 4.695749 -0.191969 O 15.665955 2.898063 3.095000 -0.195096 O 13.406425 13.083285 6.052371 -0.582188 O 7.640946 -2.406837 7.441762 -0.580184 O 9.501479 12.796222 4.487668 -0.572141 O 10.319636 14.077412 6.057286 -0.609772 O 2.951632 7.795996 2.144709 -0.618482 O 2.010021 8.455161 4.025630 -0.548891 O 11.621058 4.781057 0.786448 -0.212853 O 8.462531 4.426111 1.576172 -0.191969 O 9.058557 2.068518 3.701220 -0.195068 O 11.318112 1.792510 14.303519 -0.582185 O 17.083568 7.821224 -0.032769 -0.580181 O -1.259946 0.388925 13.554755 -0.572162 O -2.078097 1.495238 15.252172 -0.609760 O 5.289887 -0.324573 8.079113 -0.618480 O 6.231504 1.267269 9.278446 -0.548892 O 4.120775 9.869702 13.505602 -0.211054 O 12.362255 2.103733 2.878727 -0.211054 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 4.987832 -0.131682 10.542824 0.908917 168.028064 0.40198549E+04 0.15001050E+06 23.041274 19.521809 0.845464 1.979645 0.998155 77.854746 207.418997 0.461672 0.355518 -1.216254 -0.002973 -0.036334 -0.042568 0.056045 -0.007123 0.024809 -0.090008 0.081938 -0.195572 -0.132392 0.044110 0.088282 28.129699 25.633629 -2.065516 -7.496719 22.156099 6.990245 36.599370 -0.000003 2 Cd 3.253693 10.084720 3.076813 0.908923 168.027579 0.40198353E+04 0.15000959E+06 23.041236 19.521762 0.845469 1.979646 0.998155 77.854591 207.418446 0.461673 0.355518 -1.216254 0.002972 -0.029528 -0.047543 0.056045 -0.025789 -0.000749 -0.089844 0.081407 -0.197141 -0.132392 0.044120 0.088272 28.129673 25.633636 6.515172 4.244987 31.220999 9.880192 27.534384 -0.000003 3 Cd 11.495198 12.105117 5.841505 0.908917 168.028075 0.40198550E+04 0.15001051E+06 23.041276 19.521809 0.845464 1.979645 0.998155 77.854746 207.419000 0.461672 0.355518 -1.216254 0.002973 0.036334 0.042568 0.056045 -0.007123 0.024809 -0.090008 0.081938 -0.195573 -0.132392 0.044110 0.088282 28.129702 25.633631 -2.065516 -7.496722 22.156099 6.990246 36.599376 -0.000003 4 Cd 13.229337 1.888715 13.307516 0.908923 168.027564 0.40198349E+04 0.15000957E+06 23.041234 19.521761 0.845469 1.979646 0.998155 77.854589 207.418436 0.461673 0.355518 -1.216254 -0.002972 0.029527 0.047543 0.056045 -0.025789 -0.000749 -0.089844 0.081407 -0.197141 -0.132392 0.044120 0.088272 28.129671 25.633633 6.515170 4.244987 31.220997 9.880192 27.534383 -0.000003 5 Cd 5.561752 -2.611673 8.192165 1.130938 167.148663 0.34247947E+04 0.12306198E+06 24.327905 19.353015 0.595034 1.940950 0.999167 72.827051 191.787474 0.415645 0.410104 -1.170965 0.000000 0.000000 0.000000 0.000000 0.019604 0.017729 -0.019595 -0.001044 -0.018404 -0.038239 0.015316 0.022923 30.558722 34.087837 3.141244 -1.392277 24.238738 2.840609 33.349593 -0.000002 6 Cd 2.679763 8.598390 0.000000 1.130917 167.148779 0.34248005E+04 0.12306248E+06 24.328096 19.353166 0.594961 1.940924 0.999167 72.827928 191.791238 0.415638 0.410110 -1.170959 0.000000 0.000000 -0.000000 0.000000 -0.010905 -0.024045 -0.018822 -0.003525 -0.025900 -0.038221 0.015277 0.022944 30.558954 34.088087 2.280597 -2.569900 30.865202 4.953146 26.723574 -0.000002 7 H 2.581497 10.531472 14.547646 0.090463 1.295905 0.10534617E+02 0.10899400E+03 1.855743 1.811175 -0.994450 2.390753 0.997671 3.563409 9.709530 0.506978 1.167706 -0.737286 -0.016695 -0.014309 0.024560 0.032965 -0.008776 -0.005031 -0.007867 -0.008086 0.002761 -0.014867 0.003508 0.011360 1.872699 1.925279 0.114439 -0.289824 1.653876 -0.296892 2.038942 0.000002 8 H 3.475605 11.682226 13.947979 0.091376 1.265598 0.10341181E+02 0.10652526E+03 1.830902 1.798136 -0.916753 2.424938 0.998162 3.529200 9.603287 0.507128 1.172482 -0.736346 0.015948 0.029383 0.003786 0.033646 -0.000348 -0.001901 0.007308 0.007374 -0.035160 -0.014962 0.005061 0.009901 1.841384 1.724708 0.218207 0.095315 2.260948 -0.031012 1.538497 0.000002 9 H 2.454211 11.278830 10.520378 0.091638 1.247161 0.10031710E+02 0.10335245E+03 1.860205 1.806176 -0.985568 2.392615 0.996928 3.659752 10.214314 0.487510 1.219485 -0.723523 -0.020418 -0.001637 -0.027084 0.033958 0.002743 0.009128 0.001591 -0.015658 0.013553 -0.014635 0.004260 0.010375 1.893746 1.949871 0.021453 0.381249 1.591454 -0.206006 2.139912 0.000000 10 H 3.783995 10.771283 11.195412 0.092495 1.222484 0.97775054E+01 0.10027839E+03 1.841750 1.786274 -1.112119 2.329326 0.996607 3.718018 10.417540 0.488009 1.223768 -0.721525 0.028287 -0.019685 -0.003022 0.034595 0.001151 -0.002126 0.011487 -0.002538 -0.035695 -0.017546 0.004940 0.012606 1.873163 2.223109 -0.276549 -0.096129 1.822330 -0.194445 1.574048 0.000001 11 H 1.435930 12.705002 12.919043 0.088323 1.321102 0.10786967E+02 0.11283232E+03 1.909045 1.851984 -1.169073 2.300814 0.995782 3.730810 10.390400 0.491095 1.192357 -0.729772 0.012480 0.032916 0.002807 0.035314 0.000076 0.012983 0.001637 -0.023070 0.009596 -0.020323 0.008678 0.011645 1.946852 1.989344 0.157947 -0.002836 2.323920 -0.052332 1.527290 -0.000000 12 H 0.595468 11.552640 13.577693 0.086983 1.387610 0.11377085E+02 0.12023062E+03 1.956269 1.891114 -1.120162 2.325489 0.995886 3.698886 10.251110 0.491684 1.178789 -0.734113 -0.018883 -0.011194 0.026304 0.034261 0.004501 0.001258 -0.000076 0.027247 0.024918 -0.018503 0.007702 0.010802 1.991507 1.937798 0.024117 -0.314711 1.893310 -0.374507 2.143412 0.000002 13 H 2.390876 8.810383 12.103104 0.092179 1.295585 0.10430241E+02 0.10819499E+03 1.886926 1.824461 -1.008788 2.379951 0.997193 3.663342 10.162339 0.493386 1.196757 -0.729050 0.025843 -0.022410 -0.001951 0.034262 -0.007934 -0.012233 -0.005677 -0.008771 0.007154 -0.018790 0.007521 0.011269 1.919070 2.235508 -0.289135 0.075141 2.039469 -0.115248 1.482232 0.000002 14 H 1.157958 9.461595 11.365809 0.095595 1.361596 0.11229906E+02 0.11821275E+03 1.927427 1.876127 -1.152869 2.316091 0.995524 3.651120 10.077584 0.495038 1.175384 -0.735122 -0.019193 0.001647 -0.029837 0.035515 0.005339 -0.001230 -0.000780 0.022539 0.032204 -0.017846 0.006644 0.011202 1.953047 1.857486 0.044838 0.350178 1.906582 -0.244199 2.095073 0.000002 15 H 5.045400 11.716955 9.787998 0.121891 1.109911 0.86357065E+01 0.85948222E+02 1.742737 1.698859 -0.915772 2.442669 0.999012 3.420187 9.471702 0.491042 1.253281 -0.716509 -0.004949 -0.029426 -0.015881 0.033803 0.006853 -0.007244 0.014146 -0.006289 -0.010873 -0.019518 0.003966 0.015552 1.737440 1.632530 0.256603 -0.023424 2.008971 0.094945 1.570819 0.000000 16 H 6.995572 12.741097 9.024488 0.112766 1.064187 0.79935711E+01 0.79131124E+02 1.773122 1.694519 -1.098305 2.359084 0.996495 3.670917 10.611349 0.459321 1.347049 -0.693955 0.023739 -0.019543 -0.026126 0.040349 0.000725 -0.009796 0.011170 -0.005992 0.008473 -0.014885 -0.000927 0.015812 1.802476 1.917885 -0.188862 -0.366635 1.600453 0.185903 1.889089 -0.000001 17 H 0.898149 -1.336632 11.372363 0.111783 1.123972 0.79979905E+01 0.78346602E+02 1.767736 1.638324 -1.035428 2.386398 0.997344 3.513047 9.756223 0.496840 1.258491 -0.713414 0.008219 0.033932 0.013780 0.037534 0.000362 -0.002959 0.008566 -0.016456 -0.013691 -0.010307 -0.004115 0.014422 1.839819 1.673805 0.337489 0.071121 2.208585 0.426846 1.637067 -0.000002 18 H -1.043518 -2.310429 12.058866 0.126794 1.140892 0.83934892E+01 0.83453638E+02 1.806245 1.696017 -1.138507 2.346024 0.995969 3.555533 10.039896 0.479351 1.285137 -0.707691 -0.017409 0.018648 0.021524 0.033379 0.002368 -0.010999 0.006352 0.002088 -0.012538 -0.014827 0.003384 0.011444 1.853830 1.876929 -0.234213 -0.329040 1.830333 0.362638 1.854227 -0.000001 19 H 10.608830 -3.487679 13.318821 0.120817 1.071769 0.78639617E+01 0.75692035E+02 1.630392 1.562211 -0.930533 2.432886 0.998760 3.268122 8.612903 0.546799 1.163776 -0.737280 0.017472 0.009520 0.029141 0.035286 -0.007416 0.010713 0.014006 0.001250 0.021973 -0.021749 0.003677 0.018072 1.655164 1.754809 -0.167850 0.360360 1.418671 0.019911 1.792011 0.000000 20 H 8.803761 -2.064059 13.125486 0.115172 1.043384 0.73097338E+01 0.70068440E+02 1.686870 1.570299 -0.950441 2.430898 0.998311 3.429917 9.447570 0.505115 1.265012 -0.711917 -0.006797 0.025899 0.029136 0.039571 -0.004646 0.005342 0.011106 0.001532 0.021256 -0.014901 0.000729 0.014172 1.745085 1.488250 -0.224680 -0.140408 1.818831 0.510417 1.928175 -0.000001 21 H 13.212890 13.336257 9.730653 0.109660 1.041613 0.71564816E+01 0.69259369E+02 1.772063 1.615062 -1.327541 2.248492 0.993397 3.807499 11.062470 0.463038 1.366817 -0.687965 -0.022875 -0.010132 -0.029551 0.038719 -0.004807 0.004351 0.011114 -0.002253 0.015286 -0.013846 0.000404 0.013442 1.896548 2.137834 0.009148 0.637401 1.428584 0.036265 2.123226 0.000000 22 H 15.025472 11.973171 9.879750 0.135401 1.065849 0.78147574E+01 0.74953957E+02 1.628282 1.565219 -0.820279 2.502852 0.999657 3.085743 8.066319 0.543202 1.175617 -0.736854 0.001539 -0.021229 -0.027269 0.034592 -0.006927 0.006186 0.010516 0.003450 0.019076 -0.016697 0.003762 0.012936 1.627202 1.488313 -0.121048 -0.025267 1.641389 0.293117 1.751905 0.000001 23 H 15.612600 8.328668 14.827818 0.123873 1.067544 0.78603487E+01 0.75224519E+02 1.595758 1.540643 -0.877379 2.464558 0.999169 3.150404 8.128259 0.565191 1.132383 -0.746522 -0.005754 0.018170 0.025473 0.031814 0.005178 -0.011758 0.007459 -0.005519 0.016919 -0.017181 0.003041 0.014139 1.589145 1.379090 0.005329 -0.133640 1.719461 0.301744 1.668883 0.000003 24 H 14.353094 6.425836 14.873694 0.112876 1.067520 0.75521692E+01 0.73305795E+02 1.742330 1.618180 -1.036655 2.389531 0.997190 3.532082 9.931316 0.485318 1.300209 -0.703957 -0.025624 -0.004329 0.031048 0.040489 0.002859 -0.010358 0.008887 0.001929 0.016982 -0.014762 -0.000100 0.014862 1.817201 2.004828 0.239612 -0.557408 1.565578 -0.171710 1.881197 0.000000 25 H -0.425629 5.243997 11.519822 0.112710 1.209676 0.88959126E+01 0.87997065E+02 1.750276 1.651242 -0.995747 2.405539 0.998152 3.301612 8.720713 0.538724 1.149376 -0.742169 0.002599 -0.025290 -0.030951 0.040053 0.003660 -0.011229 0.008788 -0.001635 0.027621 -0.016319 -0.000854 0.017173 1.772487 1.433792 0.071308 -0.051048 1.955479 0.446653 1.928188 0.000004 26 H 0.910599 7.163181 11.557506 0.116996 1.135781 0.83594009E+01 0.81315267E+02 1.661673 1.584774 -1.042727 2.374485 0.998244 3.297046 8.601803 0.558880 1.126654 -0.746788 0.021068 -0.001359 -0.025538 0.033134 0.007284 -0.015867 0.010910 -0.004589 0.018420 -0.023297 0.004554 0.018743 1.679186 1.716109 0.268098 -0.358721 1.619224 -0.128546 1.702227 0.000004 27 H 6.043399 1.543344 13.073056 0.113600 1.235673 0.89372057E+01 0.89711009E+02 1.870099 1.727486 -1.033468 2.398596 0.997454 3.452721 9.601156 0.487308 1.252157 -0.716704 0.054516 -0.006163 -0.012840 0.056346 0.002283 -0.006636 0.008246 0.036911 -0.006939 -0.021518 0.000054 0.021464 1.915848 2.561610 -0.100167 -0.092765 1.553447 0.155090 1.632488 -0.000001 28 H 2.404450 2.044467 14.516515 0.133527 0.981940 0.69693530E+01 0.66779140E+02 1.692379 1.592542 -1.066196 2.390077 0.996976 3.498857 10.005166 0.468422 1.364648 -0.690546 -0.041090 0.007578 0.019872 0.046268 -0.001656 -0.001205 0.012313 0.034239 -0.005022 -0.023312 0.005069 0.018244 1.733200 1.994984 -0.184169 -0.409948 1.518260 0.202352 1.686355 -0.000001 29 H 2.255159 0.832467 12.406214 0.129817 1.204755 0.82442643E+01 0.81152164E+02 1.849434 1.666495 -0.895828 2.472180 0.999009 3.326580 9.178743 0.492573 1.263244 -0.714688 -0.041218 -0.014647 -0.018690 0.047569 0.002669 0.001256 0.010788 0.035091 0.002055 -0.022927 0.005214 0.017713 1.957537 2.341869 0.440316 0.504467 1.699559 0.350612 1.831182 -0.000002 30 H 6.454497 3.611624 14.293689 0.126181 1.054876 0.79078011E+01 0.76493434E+02 1.648132 1.599039 -0.781540 2.515129 0.999729 3.193985 8.537815 0.522209 1.212533 -0.727144 0.019194 0.006364 -0.031341 0.037298 0.010455 -0.008042 -0.000788 0.011006 0.027824 -0.016957 0.001147 0.015810 1.646311 1.472669 0.066968 -0.197178 1.514038 0.025379 1.952227 -0.000001 31 H 9.049804 7.278609 0.288364 0.127415 0.919824 0.65180085E+01 0.61629302E+02 1.639898 1.552688 -1.068209 2.381829 0.996918 3.560488 10.228162 0.467034 1.387027 -0.685383 -0.026764 -0.019605 0.008142 0.034161 0.008712 -0.003081 0.002807 0.002900 0.025090 -0.013785 0.004589 0.009196 1.684388 1.930301 0.473448 -0.013309 1.743546 -0.034295 1.379316 -0.000001 32 H 5.660056 10.661508 14.452617 0.090466 1.295889 0.10534452E+02 0.10899184E+03 1.855726 1.811160 -0.994437 2.390758 0.997671 3.563380 9.709424 0.506980 1.167705 -0.737286 0.016694 0.027746 -0.006174 0.032964 0.002126 0.009890 -0.007186 -0.010221 -0.003646 -0.014867 0.003506 0.011361 1.872682 1.925262 0.310887 -0.021001 2.175228 -0.130675 1.517554 0.000002 33 H 4.765949 9.740644 15.366862 0.091376 1.265597 0.10341159E+02 0.10652493E+03 1.830898 1.798131 -0.916750 2.424938 0.998162 3.529198 9.603265 0.507130 1.172478 -0.736347 -0.015948 -0.005318 0.029145 0.033646 0.001705 0.000909 0.001939 0.024212 0.015363 -0.014961 0.005061 0.009899 1.841380 1.724703 -0.024534 -0.236848 1.623093 -0.234358 2.176343 0.000002 34 H 5.787333 6.597508 13.941426 0.091636 1.247162 0.10031695E+02 0.10335220E+03 1.860202 1.806172 -0.985561 2.392620 0.996927 3.659748 10.214281 0.487513 1.219481 -0.723524 0.020417 -0.025307 -0.009786 0.033957 -0.007863 -0.005387 0.000992 -0.013783 0.019183 -0.014636 0.004261 0.010375 1.893744 1.949867 -0.356723 -0.136238 2.208547 -0.009277 1.522818 0.000000 35 H 4.457551 7.394812 13.662892 0.092497 1.222480 0.97774503E+01 0.10027769E+03 1.841748 1.786270 -1.112118 2.329328 0.996607 3.717998 10.417479 0.488008 1.223771 -0.721524 -0.028286 0.003099 -0.019674 0.034594 0.002375 -0.000453 0.003835 0.021463 0.036309 -0.017546 0.004940 0.012606 1.873163 2.223111 0.007588 0.292682 1.709495 -0.230418 1.686882 0.000001 36 H 6.805623 8.449663 16.028789 0.088323 1.321096 0.10786903E+02 0.11283148E+03 1.909040 1.851979 -1.169057 2.300822 0.995783 3.730798 10.390360 0.491095 1.192358 -0.729772 -0.012480 -0.007325 0.032214 0.035314 -0.012345 -0.004017 -0.000614 -0.016006 0.030779 -0.020321 0.008676 0.011645 1.946847 1.989338 0.050674 -0.149622 1.631071 -0.273211 2.220133 -0.000000 37 H 7.646085 9.427212 15.130928 0.086983 1.387609 0.11377061E+02 0.12023011E+03 1.956253 1.891100 -1.120200 2.325473 0.995885 3.698884 10.251039 0.491692 1.178773 -0.734117 0.018883 0.028461 -0.002675 0.034261 0.000168 -0.004670 0.007486 0.003525 -0.046243 -0.018503 0.007702 0.010801 1.991489 1.937781 0.307161 0.072612 2.337074 -0.233024 1.699612 0.000002 38 H 5.850668 8.855223 12.070335 0.092198 1.295458 0.10429092E+02 0.10818066E+03 1.886848 1.824399 -1.008841 2.379946 0.997193 3.663199 10.162004 0.493377 1.196808 -0.729039 -0.025842 0.004947 -0.021943 0.034261 0.009244 0.011272 -0.004862 -0.011325 -0.000501 -0.018787 0.007519 0.011268 1.918986 2.235380 -0.159383 0.252603 1.600297 -0.255216 1.921280 0.000002 39 H 7.083585 7.954963 12.466836 0.095670 1.361197 0.11225804E+02 0.11815885E+03 1.927050 1.875784 -1.152620 2.316237 0.995527 3.650613 10.075746 0.495083 1.175383 -0.735121 0.019174 -0.028910 -0.007493 0.035490 0.002788 -0.004710 0.007282 -0.002750 -0.043694 -0.017844 0.006649 0.011195 1.952657 1.857131 -0.319899 -0.149031 2.218528 -0.144551 1.782311 0.000002 40 H 3.196144 5.766654 14.136399 0.121894 1.109929 0.86359002E+01 0.85950746E+02 1.742767 1.698887 -0.915811 2.442653 0.999012 3.420214 9.471851 0.491034 1.253292 -0.716506 0.004953 -0.006189 -0.032856 0.033798 0.008987 -0.004325 0.009057 0.009691 0.037058 -0.019523 0.003969 0.015554 1.737471 1.632557 0.100260 -0.237371 1.556314 -0.049373 2.023541 0.000000 41 H 1.245972 4.728144 14.880248 0.112768 1.064182 0.79935337E+01 0.79130599E+02 1.773110 1.694510 -1.098315 2.359080 0.996495 3.670908 10.611285 0.459325 1.347041 -0.693956 -0.023739 -0.018956 -0.026556 0.040350 0.009553 0.002284 0.009468 -0.000653 0.024489 -0.014884 -0.000927 0.015811 1.802463 1.917873 0.291942 0.291293 1.754850 0.235123 1.734666 -0.000001 42 H 7.343375 11.241058 2.180754 0.111782 1.123952 0.79978390E+01 0.78344902E+02 1.767731 1.638322 -1.035263 2.386473 0.997346 3.513039 9.756250 0.496834 1.258511 -0.713410 -0.008218 0.002824 0.036517 0.037536 0.002930 0.000555 0.002624 0.002188 0.042235 -0.010309 -0.004114 0.014424 1.839812 1.673802 0.034749 -0.343141 1.442743 0.182693 2.402891 -0.000002 43 H 9.285043 12.190908 1.461482 0.126788 1.140926 0.83937705E+01 0.83456992E+02 1.806267 1.696035 -1.138478 2.346032 0.995968 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0.71563463E+01 0.69258178E+02 1.772087 1.615083 -1.327730 2.248420 0.993395 3.807537 11.062823 0.463017 1.366877 -0.687953 0.022871 -0.025077 -0.018628 0.038716 -0.005605 0.003258 0.010950 -0.001739 0.016834 -0.013846 0.000403 0.013443 1.896575 2.137864 -0.604521 -0.202324 2.038181 0.230602 1.513680 0.000000 47 H 9.699072 5.776249 14.408379 0.135402 1.065858 0.78148344E+01 0.74954827E+02 1.628286 1.565222 -0.820298 2.502843 0.999657 3.085746 8.066315 0.543204 1.175611 -0.736856 -0.001539 -0.019532 -0.028508 0.034591 -0.007997 0.004720 0.011835 -0.000686 0.006663 -0.016696 0.003761 0.012935 1.627207 1.488316 -0.012693 0.123005 1.572063 0.271017 1.821240 0.000001 48 H 9.111950 11.597522 12.438983 0.123874 1.067543 0.78603431E+01 0.75224464E+02 1.595758 1.540644 -0.877378 2.464559 0.999170 3.150400 8.128253 0.565190 1.132385 -0.746522 0.005756 0.018750 0.025049 0.031814 0.012774 -0.001362 0.007733 -0.006376 0.014349 -0.017180 0.003041 0.014139 1.589145 1.379092 0.128945 0.035516 1.498905 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2.201497 10.858872 12.538927 0.081612 33.574548 0.41517317E+03 0.96985723E+04 9.866892 7.343482 -0.742342 1.798361 0.996431 26.813133 78.137057 0.538297 0.487086 -1.018065 0.001170 0.000770 0.004525 0.004737 -0.001032 -0.004077 0.010594 -0.012105 0.027952 -0.011642 -0.005582 0.017224 13.199150 15.270357 -0.135717 0.723280 14.615704 -4.121154 9.711389 0.000000 108 C 3.094654 10.806573 13.771029 -0.074036 24.888397 0.35436079E+03 0.79695619E+04 7.524904 6.267447 -0.271982 1.915712 0.997261 28.075759 80.705438 0.655165 0.415687 -1.057497 0.039062 -0.052360 -0.044100 0.078818 -0.037135 0.007674 0.003001 0.023232 -0.073142 -0.032708 -0.018650 0.051358 8.836099 10.995563 -2.374497 2.394456 8.035132 -2.008763 7.477601 0.000003 109 C 2.997989 11.324352 11.321571 -0.077550 26.433568 0.37950268E+03 0.87128139E+04 7.994204 6.593073 -0.438567 1.859539 0.996852 28.866018 84.796143 0.621113 0.429529 -1.045226 0.004605 0.076080 0.043548 0.087783 0.031263 -0.004823 0.020340 -0.074434 -0.087783 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7.978413 6.646943 0.924229 2.343444 0.999227 27.179459 69.368540 0.760098 0.346545 -1.153614 -0.000449 0.005377 0.022485 0.023123 0.041236 -0.001457 -0.000266 -0.058172 0.132399 -0.072540 0.028343 0.044197 8.995512 7.204864 -0.517144 2.114785 6.999442 3.098574 12.782229 -0.000005 276 O -2.078097 1.495238 15.252172 -0.609760 43.665094 0.62507855E+03 0.15625158E+05 9.905048 7.767800 0.145198 2.083589 0.996016 28.774096 77.476609 0.676898 0.361987 -1.135060 0.024610 -0.038168 -0.011359 0.046813 0.008460 -0.028994 -0.007197 0.001920 -0.118124 -0.051271 0.013140 0.038131 12.084591 15.140745 -6.431524 -1.727852 12.145168 2.625964 8.967859 -0.000002 277 O 5.289887 -0.324573 8.079113 -0.618480 40.193074 0.61264580E+03 0.15235043E+05 9.361378 7.687155 0.215834 2.101889 0.995989 28.906003 77.586553 0.680956 0.361704 -1.135477 0.002004 0.040265 -0.020592 0.045270 0.006874 0.028331 -0.006474 0.016082 -0.181434 -0.068738 0.021881 0.046857 10.787065 10.977857 5.082645 -1.220996 12.215647 -1.120627 9.167691 -0.000001 278 O 6.231504 1.267269 9.278446 -0.548892 29.136337 0.43218866E+03 0.98421294E+04 7.408190 6.333428 0.575682 2.231686 0.998708 27.064810 69.342825 0.772778 0.348045 -1.147340 0.001621 -0.016948 -0.021895 0.027735 -0.037517 0.015410 0.004494 0.010367 0.102499 -0.056981 0.016982 0.039999 8.287826 5.467371 0.504362 -1.390616 6.382462 1.504372 13.013646 0.000001 279 O 4.120775 9.869702 13.505602 -0.211054 32.380903 0.40495528E+03 0.90443713E+04 8.283441 6.230421 0.400316 2.249575 0.999251 23.006228 57.772240 0.762914 0.359467 -1.141732 -0.000003 0.128028 0.175193 0.216988 -0.125216 0.091512 0.005036 0.167833 -0.161399 -0.152161 -0.050122 0.202283 10.574332 15.911866 -6.180960 4.516939 8.743100 -2.627100 7.068031 -0.000000 280 O 12.362255 2.103733 2.878727 -0.211054 32.380903 0.40495528E+03 0.90443713E+04 8.283441 6.230421 0.400316 2.249575 0.999251 23.006228 57.772240 0.762914 0.359467 -1.141732 0.000003 -0.128029 -0.175193 0.216988 -0.125216 0.091512 0.005036 0.167833 -0.161399 -0.152161 -0.050122 0.202283 10.574332 15.911866 -6.180959 4.516939 8.743099 -2.627100 7.068031 0.000000 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000031 The total net atomic charge of the unit cell is 0.000009 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= 250626 The rms potential error without charges in kcal/mol is= 5.49867 The rms potential error with partial charges in kcal/mol is= 0.66469 The RRMSE value at monopole order= 0.12088 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.66465 The RRMSE value at monopole order with cloud penetration is= 0.12087 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.46650 The RRMSE value at dipole order= 0.08484 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.46294 The RRMSE value at dipole order with cloud penetration= 0.08419 ****************************************************** 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.