260 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 12.253800 0.000000 0.000000 }, { 4.883936 11.238451 0.000000 }, { 1.248366 0.818644 23.029164 }] Cd 10.782570 10.859261 6.167901 0.832456 Cd 3.504900 6.086767 5.346681 0.832456 Cd 7.603532 1.197834 16.861263 0.832456 Cd 14.881202 5.970328 17.682483 0.832456 H 8.963546 7.348578 3.249415 0.110303 H 8.864909 6.174968 1.280422 0.098023 H 10.748916 5.136343 0.421434 0.102319 H 12.761187 5.303615 1.554469 0.108150 H 8.651369 9.847071 3.634002 0.100917 H 4.149945 2.239277 4.790066 0.122239 H 2.344159 3.334017 3.212568 0.133184 H 3.059485 2.872574 1.897603 0.126110 H 12.462515 3.560078 4.387056 0.172567 H 11.528660 2.333754 4.665709 0.156896 H 13.080705 2.131723 4.578198 0.162390 H 3.772518 3.623018 22.534037 0.175160 H 2.980247 1.520435 0.280956 0.167654 H 3.349233 2.204370 22.018184 0.158995 H 10.386971 3.475064 22.987712 0.168065 H 10.784492 2.069143 22.418891 0.161543 H 8.886768 1.366274 0.812929 0.162140 H 9.058755 2.981734 2.344369 0.126177 H 9.937031 3.257148 3.610973 0.134491 H 13.407617 9.785556 4.179793 0.107806 H 7.761172 2.259387 4.849942 0.119802 H 12.352616 1.615692 21.518451 0.110567 H 1.662218 1.585036 21.414820 0.116772 H 2.599221 3.261816 19.676118 0.110287 H 11.847791 5.611063 19.339892 0.105782 H 7.449688 6.355832 8.265167 0.110304 H 8.565366 5.978536 10.234160 0.098023 H 8.767031 3.836678 11.093148 0.102319 H 7.811598 2.057813 9.960113 0.108150 H 5.282643 7.637954 7.880580 0.100917 H 14.054166 8.734189 6.724516 0.122239 H 13.769859 10.826674 8.302014 0.133184 H 13.907963 9.986704 9.616979 0.126110 H 9.529706 1.636824 7.127526 0.172567 H 11.026619 2.004530 6.848873 0.156896 H 10.593319 0.500565 6.936384 0.162390 H 14.183876 10.450497 12.009709 0.175160 H 15.179645 9.520461 11.233626 0.167654 H 15.653683 10.273286 12.525562 0.158995 H 11.683281 4.325148 11.556034 0.168065 H 12.814270 3.400215 12.124855 0.161544 H 12.966900 4.041911 10.701653 0.162140 H 11.416748 4.528041 9.170213 0.126177 H 10.814105 3.832309 7.903609 0.134491 H 3.443386 3.251290 7.334789 0.107806 H 12.596413 5.430204 6.664640 0.119802 H 12.605149 1.781295 13.025295 0.110567 H 16.894084 11.573670 13.128926 0.116772 H 14.982784 11.382613 14.867628 0.110287 H 9.142040 3.836706 15.203854 0.105782 H 9.422556 4.708517 19.779749 0.110303 H 9.521193 5.882127 21.748742 0.098023 H 7.637186 6.920752 22.607730 0.102319 H 5.624915 6.753480 21.474695 0.108150 H 9.734733 2.210024 19.395162 0.100917 H 14.236157 9.817818 18.239098 0.122239 H 16.041943 8.723078 19.816596 0.133184 H 15.326617 9.184521 21.131561 0.126110 H 5.923587 8.497017 18.642108 0.172567 H 6.857442 9.723341 18.363455 0.156896 H 5.305397 9.925372 18.450966 0.162390 H 14.613584 8.434077 0.495127 0.175160 H 15.405855 10.536660 22.748208 0.167653 H 15.036869 9.852725 1.010980 0.158995 H 7.999131 8.582031 0.041452 0.168065 H 7.601610 9.987952 0.610273 0.161543 H 9.499334 10.690821 22.216235 0.162139 H 9.327347 9.075361 20.684795 0.126177 H 8.449071 8.799947 19.418191 0.134491 H 4.978485 2.271539 18.849371 0.107806 H 10.624930 9.797708 18.179222 0.119802 H 6.033486 10.441403 1.510713 0.110567 H 16.723884 10.472059 1.614344 0.116772 H 15.786881 8.795279 3.353046 0.110287 H 6.538311 6.446032 3.689272 0.105783 H 10.936414 5.701263 14.763997 0.110304 H 9.820736 6.078559 12.795004 0.098023 H 9.619071 8.220417 11.936016 0.102319 H 10.574504 9.999282 13.069051 0.108150 H 13.103459 4.419141 15.148584 0.100917 H 4.331936 3.322906 16.304648 0.122239 H 4.616243 1.230421 14.727150 0.133184 H 4.478139 2.070391 13.412185 0.126110 H 8.856396 10.420271 15.901638 0.172567 H 7.359483 10.052565 16.180291 0.156896 H 7.792783 11.556530 16.092780 0.162390 H 4.202226 1.606598 11.019455 0.175160 H 3.206457 2.536634 11.795538 0.167653 H 2.732419 1.783809 10.503602 0.158995 H 6.702821 7.731947 11.473130 0.168065 H 5.571832 8.656880 10.904309 0.161543 H 5.419202 8.015184 12.327511 0.162139 H 6.969354 7.529054 13.858951 0.126177 H 7.571997 8.224786 15.125555 0.134491 H 14.942716 8.805805 15.694375 0.107806 H 5.789689 6.626891 16.364524 0.119802 H 5.780953 10.275800 10.003869 0.110567 H 1.492018 0.483425 9.900238 0.116772 H 3.403318 0.674482 8.161536 0.110287 H 9.244062 8.220389 7.825310 0.105783 C 10.925155 7.767091 4.937453 0.603549 C 10.936711 7.019313 3.629396 -0.007799 C 9.727258 6.933329 2.917795 -0.133587 C 9.670497 6.233965 1.738702 -0.087814 C 10.799495 5.613083 1.218243 -0.123721 C 12.003747 5.714942 1.902209 -0.114777 C 12.101448 6.421867 3.104331 -0.076641 C 13.414752 6.482739 3.836659 0.577867 C 8.550853 10.769546 3.691575 0.125272 C 3.886481 1.470255 4.338694 0.070007 C 2.449070 2.592817 2.595387 -0.171587 C 1.101592 2.282927 1.971296 -0.037817 C 12.219165 2.378355 2.758894 0.112420 C 12.332086 2.622762 4.228155 -0.516621 C 10.959033 2.251102 2.150924 -0.053549 C 10.849797 1.925539 0.801415 0.103968 C 12.010409 1.760924 0.027635 -0.041983 C 1.012167 1.983213 0.621787 0.099244 C 3.517348 2.735686 22.801175 -0.519046 C 9.478162 1.787844 0.184233 -0.520856 C 9.709704 2.587360 2.947733 -0.160817 C 13.435044 10.714790 4.142947 0.128584 C 8.124754 1.474065 4.509110 0.084634 C 13.155868 2.148870 21.626688 -0.185554 C 14.023303 3.662709 19.793566 0.075172 C 12.394844 4.915521 19.627756 0.129891 C 6.284024 4.723566 6.577129 0.603549 C 6.965236 4.414930 7.885186 -0.007799 C 7.526140 5.489897 8.596787 -0.133587 C 8.190178 5.263213 9.775880 -0.087814 C 8.309635 3.980302 10.296339 -0.123721 C 7.736243 2.916431 9.612373 -0.114777 C 7.048953 3.108582 8.410251 -0.076641 C 6.469688 1.928360 7.677923 0.577867 C 4.476666 8.097808 7.823007 0.125272 C 14.864474 8.669318 7.175888 0.070007 C 14.407829 10.435038 8.919195 -0.171587 C 10.345163 0.308902 9.543286 -0.037817 C 10.710502 1.389016 8.755688 0.112420 C 10.441341 1.382864 7.286427 -0.516621 C 11.329456 2.494015 9.363658 -0.053549 C 11.671580 2.464442 10.713167 0.103968 C 11.359976 1.334388 11.486947 -0.041983 C 15.539620 11.509914 10.892795 0.099244 C 15.099386 10.330864 11.742571 -0.519046 C 12.344552 3.667543 11.330349 -0.520857 C 11.518999 3.773845 8.566849 -0.160817 C 2.580218 3.596496 7.371635 0.128584 C 13.171752 4.783746 7.005472 0.084634 C 11.796001 1.257107 12.917058 -0.185554 C 10.061870 1.064911 14.750180 0.075172 C 9.561913 3.057763 14.915990 0.129891 C 7.460947 4.290004 18.091711 0.603549 C 7.449391 5.037782 19.399768 -0.007799 C 8.658844 5.123766 20.111369 -0.133587 C 8.715605 5.823130 21.290462 -0.087813 C 7.586607 6.444012 21.810921 -0.123721 C 6.382355 6.342153 21.126955 -0.114777 C 6.284654 5.635228 19.924833 -0.076641 C 4.971350 5.574356 19.192505 0.577867 C 9.835249 1.287549 19.337589 0.125273 C 14.499621 10.586840 18.690470 0.070007 C 15.937032 9.464278 20.433777 -0.171587 C 5.030710 9.774168 21.057868 -0.037817 C 6.166937 9.678740 20.270270 0.112420 C 6.054016 9.434333 18.801009 -0.516621 C 7.427069 9.805993 20.878240 -0.053549 C 7.536305 10.131556 22.227749 0.103968 C 5.127327 9.477527 -0.027635 -0.041983 C 17.373935 10.073882 22.407377 0.099244 C 14.868754 9.321409 0.227989 -0.519046 C 8.907940 10.269251 22.844931 -0.520856 C 8.676398 9.469735 20.081431 -0.160817 C 4.951058 1.342305 18.886217 0.128584 C 10.261348 10.583030 18.520054 0.084634 C 5.230234 9.908225 1.402476 -0.185554 C 4.362799 8.394386 3.235598 0.075173 C 5.991258 7.141574 3.401408 0.129891 C 12.102078 7.333529 16.452035 0.603549 C 11.420866 7.642165 15.143978 -0.007799 C 10.859962 6.567198 14.432377 -0.133587 C 10.195924 6.793882 13.253284 -0.087813 C 10.076467 8.076793 12.732825 -0.123721 C 10.649859 9.140664 13.416791 -0.114777 C 11.337149 8.948513 14.618913 -0.076641 C 11.916414 10.128735 15.351241 0.577867 C 13.909436 3.959287 15.206157 0.125273 C 3.521628 3.387777 15.853276 0.070007 C 3.978273 1.622057 14.109969 -0.171587 C 3.157003 0.509742 13.485878 -0.037817 C 7.675600 10.668079 14.273476 0.112420 C 7.944761 10.674231 15.742737 -0.516621 C 7.056646 9.563080 13.665506 -0.053549 C 6.714522 9.592653 12.315997 0.103968 C 7.026126 10.722707 11.542217 -0.041983 C 2.846482 0.547181 12.136369 0.099244 C 3.286716 1.726231 11.286593 -0.519046 C 6.041550 8.389552 11.698815 -0.520857 C 6.867103 8.283250 14.462315 -0.160817 C 15.805884 8.460599 15.657529 0.128584 C 5.214350 7.273349 16.023692 0.084634 C 6.590101 10.799988 10.112106 -0.185554 C 8.324232 10.992184 8.278984 0.075173 C 8.824189 8.999332 8.113174 0.129891 N 4.304810 0.269229 4.633468 -0.284501 N 2.903437 0.198817 2.874040 -0.256369 N 3.043090 1.462003 3.316200 0.177171 N 7.732072 0.268343 4.861457 -0.302089 N 9.399424 0.148355 3.382984 -0.300363 N 9.074660 1.439667 3.636305 0.193909 N 13.116255 3.255927 20.680189 0.200020 N 12.027736 4.064068 20.588073 -0.267835 N 13.605453 4.690478 19.114206 -0.290507 N 15.799252 7.806965 6.881114 -0.284501 N 16.422367 9.064156 8.640542 -0.256369 N 15.208188 9.439536 8.198382 0.177171 N 14.434078 4.663332 6.653125 -0.302089 N 1.625775 3.086314 8.131598 -0.300363 N 12.824700 3.898839 7.878277 0.193909 N 10.796464 1.734673 13.863557 0.200020 N 10.489130 3.055094 13.955673 -0.267834 N 9.285803 1.857771 15.429540 -0.290507 N 14.081292 11.787866 18.395696 -0.284501 N 15.482665 11.858278 20.155124 -0.256369 N 15.343012 10.595092 19.712964 0.177171 N 10.654030 11.788752 18.167707 -0.302089 N 4.102742 0.670289 19.646180 -0.300363 N 9.311442 10.617428 19.392859 0.193909 N 5.269847 8.801168 2.348975 0.200020 N 6.358366 7.993027 2.441091 -0.267835 N 4.780649 7.366617 3.914958 -0.290507 N 2.586850 4.250130 16.148050 -0.284501 N 1.963735 2.992939 14.388622 -0.256369 N 3.177914 2.617559 14.830782 0.177171 N 3.952024 7.393763 16.376039 -0.302089 N 4.506527 8.970781 14.897566 -0.300363 N 5.561402 8.158256 15.150887 0.193909 N 7.589638 10.322422 9.165607 0.200020 N 7.896972 9.002001 9.073491 -0.267834 N 9.100299 10.199324 7.599624 -0.290507 O 10.892207 9.015125 4.826913 -0.591034 O 10.872669 7.102673 6.006006 -0.620753 O 13.595842 7.327921 4.723282 -0.568774 O 14.298898 5.633790 3.539583 -0.598112 O 5.152534 5.251207 6.687669 -0.591035 O 6.914308 4.506889 5.508576 -0.620753 O 5.622362 2.099134 6.791300 -0.568774 O 6.895903 0.779112 7.974999 -0.598112 O 7.493895 3.041970 18.202251 -0.591034 O 7.513433 4.954422 17.023158 -0.620753 O 4.790260 4.729174 18.305882 -0.568774 O 4.087204 6.423305 19.489581 -0.598112 O 13.233568 6.805888 16.341495 -0.591035 O 11.471794 7.550206 17.520588 -0.620753 O 12.763740 9.957961 16.237864 -0.568774 O 11.490199 11.277983 15.054165 -0.598112 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 10.782570 10.859261 6.167901 0.832456 187.456432 0.45047764E+04 0.17267536E+06 24.451325 20.587610 1.245950 2.070598 0.998259 80.249377 215.514536 0.452876 0.352834 -1.220582 0.038649 -0.038056 0.004560 0.054432 -0.057702 0.054440 0.024970 -0.166505 0.000426 -0.128793 0.026888 0.101905 28.341093 31.986377 4.095183 -4.560891 25.231182 4.390469 27.805721 0.000001 2 Cd 3.504900 6.086767 5.346681 0.832456 187.456455 0.45047765E+04 0.17267536E+06 24.451327 20.587611 1.245950 2.070598 0.998259 80.249377 215.514536 0.452876 0.352834 -1.220582 0.019499 -0.050614 -0.004560 0.054432 -0.100234 0.044599 0.039976 0.029236 0.000426 -0.128793 0.026888 0.101905 28.341098 29.298183 5.263411 2.208856 27.919388 -5.932871 27.805721 0.000001 3 Cd 7.603532 1.197834 16.861263 0.832456 187.456431 0.45047764E+04 0.17267535E+06 24.451324 20.587610 1.245950 2.070598 0.998259 80.249377 215.514536 0.452876 0.352834 -1.220582 -0.038649 0.038056 -0.004560 0.054432 -0.057702 0.054440 0.024970 -0.166505 0.000426 -0.128793 0.026888 0.101905 28.341093 31.986376 4.095183 -4.560891 25.231182 4.390469 27.805721 0.000001 4 Cd 14.881202 5.970328 17.682483 0.832456 187.456447 0.45047763E+04 0.17267535E+06 24.451326 20.587610 1.245950 2.070598 0.998259 80.249376 215.514531 0.452876 0.352834 -1.220582 -0.019499 0.050614 0.004560 0.054432 -0.100234 0.044599 0.039976 0.029236 0.000426 -0.128793 0.026888 0.101905 28.341096 29.298182 5.263410 2.208856 27.919387 -5.932871 27.805720 0.000001 5 H 8.963546 7.348578 3.249415 0.110303 1.070513 0.76135136E+01 0.74691968E+02 1.798686 1.664642 -1.199257 2.310264 0.994434 3.740214 10.874584 0.457435 1.364860 -0.689499 -0.027797 0.014617 0.015745 0.035131 -0.000900 -0.003530 0.012785 0.009866 0.013679 -0.015475 0.001652 0.013823 1.868239 2.326253 -0.458535 -0.195668 1.723627 0.203156 1.554837 0.000000 6 H 8.864909 6.174968 1.280422 0.098023 1.074505 0.75031292E+01 0.72585517E+02 1.739823 1.604767 -0.874895 2.454219 0.998518 3.525964 9.841672 0.491910 1.287101 -0.706965 -0.031978 -0.002172 -0.017387 0.036464 -0.001197 0.006211 0.010914 0.019725 0.013063 -0.018087 0.004018 0.014069 1.813361 2.240873 -0.058465 0.538965 1.444088 0.055712 1.755122 0.000000 7 H 10.748916 5.136343 0.421434 0.102319 1.143464 0.83012478E+01 0.82309066E+02 1.802409 1.680864 -1.012833 2.388620 0.996944 3.640041 10.264457 0.484004 1.276301 -0.708911 -0.001031 -0.019848 -0.028607 0.034834 -0.004916 0.001288 0.011752 0.025225 -0.000139 -0.020361 0.006706 0.013656 1.852174 1.498493 0.006153 0.105350 1.812605 0.505971 2.245424 -0.000001 8 H 12.761187 5.303615 1.554469 0.108150 1.108992 0.83896380E+01 0.83207906E+02 1.753432 1.682366 -1.077644 2.362832 0.996981 3.558102 9.957097 0.488153 1.265112 -0.712165 0.031077 -0.018497 -0.015367 0.039294 -0.006635 -0.006241 0.012650 0.017856 0.016200 -0.018742 0.000363 0.018379 1.771286 2.005737 -0.309371 -0.208512 1.722292 0.174770 1.585828 -0.000000 9 H 8.651369 9.847071 3.634002 0.100917 1.154274 0.79986252E+01 0.79034986E+02 1.852075 1.677156 -1.274882 2.277611 0.994356 3.722799 10.681175 0.470045 1.318751 -0.699049 0.008890 -0.049009 -0.002860 0.049890 -0.003110 0.005790 -0.001247 -0.027185 0.006878 -0.016755 0.003592 0.013163 1.918231 1.532347 -0.257574 0.080617 2.773174 0.087442 1.449172 0.000000 10 H 4.149945 2.239277 4.790066 0.122239 1.083172 0.75228760E+01 0.73371429E+02 1.800266 1.647456 -1.093337 2.373215 0.997125 3.561922 10.229625 0.464182 1.352929 -0.692999 0.020637 0.038252 0.028281 0.051855 -0.001131 0.008928 0.005132 -0.022609 -0.010247 -0.016481 0.001903 0.014578 1.863998 1.649021 0.264050 0.319256 2.089568 0.508980 1.853405 -0.000000 11 H 2.344159 3.334017 3.212568 0.133184 1.002086 0.73992645E+01 0.72401703E+02 1.752715 1.661432 -1.308501 2.262373 0.993314 3.797690 11.192016 0.447443 1.398968 -0.682155 -0.008546 0.028844 0.016405 0.034265 0.000338 0.002182 0.003231 0.003590 0.011569 -0.004958 -0.000876 0.005834 1.796997 1.525238 -0.119418 -0.065377 2.100870 0.436178 1.764883 0.000000 12 H 3.059485 2.872574 1.897603 0.126110 1.028719 0.78071642E+01 0.75572565E+02 1.649566 1.606073 -0.667664 2.566785 0.999937 3.252527 8.808790 0.510701 1.238992 -0.720417 0.016410 0.015826 -0.027303 0.035570 0.000948 -0.005371 -0.007915 0.009385 -0.010292 -0.011724 0.001371 0.010352 1.655741 1.636588 0.133026 -0.268931 1.442881 -0.101772 1.887753 -0.000001 13 H 12.462515 3.560078 4.387056 0.172567 0.875764 0.65460071E+01 0.62309356E+02 1.630433 1.586734 -1.195736 2.335527 0.995387 3.558941 10.447882 0.446135 1.442326 -0.674916 0.001313 0.017286 -0.003779 0.017743 -0.000297 -0.001181 0.000524 -0.009508 -0.008902 -0.004311 -0.001970 0.006282 1.648611 1.337505 0.151249 0.042320 2.157062 0.199585 1.451266 0.000000 14 H 11.528660 2.333754 4.665709 0.156896 0.860224 0.61532052E+01 0.57128034E+02 1.555506 1.494315 -1.019399 2.407628 0.998077 3.380882 9.503802 0.484779 1.360862 -0.691309 -0.015163 -0.007842 0.001350 0.017124 0.001531 -0.003121 -0.000103 0.003384 -0.005648 -0.003616 -0.000985 0.004602 1.577519 1.845098 0.223555 -0.302979 1.266601 -0.136292 1.620857 -0.000000 15 H 13.080705 2.131723 4.578198 0.162390 0.974030 0.74470567E+01 0.72167308E+02 1.664926 1.627414 -0.975003 2.431009 0.998863 3.380002 9.554033 0.473923 1.333653 -0.698197 0.009803 -0.011027 0.000542 0.014764 -0.002026 0.001579 -0.002477 -0.006721 0.000607 -0.004238 -0.001135 0.005373 1.667653 1.925807 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1.083172 0.75228713E+01 0.73371376E+02 1.800266 1.647456 -1.093337 2.373215 0.997125 3.561922 10.229626 0.464182 1.352930 -0.692999 -0.043308 -0.003681 -0.028281 0.051855 -0.009037 0.008266 0.006142 0.013772 -0.010247 -0.016481 0.001903 0.014578 1.863998 2.212627 0.019122 0.594050 1.525962 0.089942 1.853405 0.000000 36 H 13.769859 10.826674 8.302014 0.133184 1.002086 0.73992659E+01 0.72401721E+02 1.752715 1.661432 -1.308501 2.262373 0.993314 3.797690 11.192017 0.447443 1.398969 -0.682155 -0.023047 0.019334 -0.016405 0.034265 0.001543 0.003833 0.000713 -0.001956 0.011569 -0.004958 -0.000876 0.005834 1.796997 1.922124 -0.291895 0.373979 1.703985 -0.233805 1.764883 0.000000 37 H 13.907963 9.986704 9.616979 0.126110 1.028719 0.78071609E+01 0.75572527E+02 1.649566 1.606072 -0.667664 2.566785 0.999937 3.252527 8.808790 0.510701 1.238992 -0.720417 -0.021055 -0.008743 0.027303 0.035570 0.004077 -0.009400 -0.001771 -0.005017 -0.010292 -0.011724 0.001371 0.010352 1.655740 1.570904 0.161570 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0.997058 0.73781879E+01 0.70518545E+02 1.621166 1.565019 -0.947836 2.444432 0.998821 3.195319 8.639167 0.514792 1.244861 -0.718542 0.010771 0.004543 -0.010399 0.015646 0.008020 -0.001418 -0.001180 -0.003497 0.000315 -0.008277 -0.000267 0.008544 1.631354 1.627148 0.191761 -0.314864 1.441932 -0.227980 1.824983 -0.000001 47 H 11.416748 4.528041 9.170213 0.126177 1.102269 0.86699408E+01 0.86720175E+02 1.769073 1.725818 -0.846712 2.481634 0.998709 3.453829 9.714719 0.475332 1.288264 -0.708756 -0.007560 0.024806 0.025804 0.036583 0.002967 -0.003406 0.007570 -0.017844 -0.003332 -0.011435 -0.002040 0.013475 1.777708 1.518932 -0.100059 -0.075091 1.903195 0.309440 1.910996 0.000000 48 H 10.814105 3.832309 7.903609 0.134491 0.964841 0.73194820E+01 0.70643527E+02 1.656912 1.615698 -0.818918 2.506322 0.998779 3.400549 9.600716 0.474507 1.337431 -0.697523 -0.033963 0.000672 -0.020492 0.039671 0.003411 0.008512 -0.003858 0.016496 0.006438 -0.012505 -0.001039 0.013544 1.670396 1.809356 0.004656 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0.207092 2.106335 0.994620 28.617849 76.947249 0.672540 0.365498 -1.132260 -0.000593 -0.018950 0.027461 0.033370 0.004022 0.001688 0.009633 -0.012620 -0.280624 -0.094187 0.039296 0.054890 11.608617 7.258672 -1.140837 -0.185995 20.590978 1.951148 6.976201 0.000002 246 O 10.872669 7.102673 6.006006 -0.620753 34.076499 0.54596841E+03 0.13134254E+05 8.146357 7.113290 0.875939 2.291552 0.999504 28.825785 75.027653 0.732594 0.347540 -1.151864 0.000149 0.018887 -0.016153 0.024853 -0.023048 -0.011583 -0.098433 0.139984 -0.013152 -0.142524 0.065519 0.077005 8.626190 6.136452 -0.577628 -0.570432 8.910312 -3.139418 10.831805 0.000000 247 O 13.595842 7.327921 4.723282 -0.568774 38.615487 0.59807995E+03 0.14727519E+05 9.071848 7.593824 0.395390 2.187184 0.992303 27.619839 72.860744 0.687928 0.361571 -1.139907 -0.017215 -0.022576 -0.006103 0.029039 0.028847 -0.013420 0.009613 -0.069356 0.101757 -0.064635 0.026245 0.038390 10.129705 8.962588 1.557100 2.507083 11.315126 3.814670 10.111401 0.000001 248 O 14.298898 5.633790 3.539583 -0.598112 33.865458 0.55964620E+03 0.13578268E+05 8.218326 7.287444 0.460453 2.182509 0.996992 28.304772 74.547610 0.709426 0.355851 -1.142428 -0.017227 0.028010 0.007523 0.033733 -0.039614 -0.011348 -0.008905 -0.004289 -0.068760 -0.040178 -0.010978 0.051157 8.688171 9.607314 -2.120299 0.342928 9.982724 1.257045 6.474475 0.000001 249 O 5.152534 5.251207 6.687669 -0.591035 44.203073 0.61700484E+03 0.15374165E+05 9.988155 7.754810 0.207092 2.106335 0.994620 28.617850 76.947253 0.672540 0.365498 -1.132260 0.017616 -0.007009 -0.027461 0.033370 -0.001869 0.009508 -0.002291 0.014491 -0.280624 -0.094187 0.039296 0.054890 11.608617 17.639044 -5.651874 1.715345 10.210606 -0.948243 6.976201 0.000002 250 O 6.914308 4.506889 5.508576 -0.620753 34.076509 0.54596866E+03 0.13134261E+05 8.146359 7.113292 0.875939 2.291552 0.999504 28.825787 75.027661 0.732594 0.347540 -1.151864 -0.017381 0.007391 0.016153 0.024853 0.035445 -0.094894 0.028609 -0.129210 -0.013152 -0.142524 0.065519 0.077005 8.626192 8.047384 -1.408069 -3.106641 6.999386 0.728098 10.831805 0.000000 251 O 5.622362 2.099134 6.791300 -0.568774 38.615477 0.59807972E+03 0.14727512E+05 9.071846 7.593822 0.395390 2.187184 0.992303 27.619840 72.860745 0.687928 0.361571 -1.139907 0.027566 0.006790 0.006103 0.029039 -0.005670 0.003468 -0.016140 0.089500 0.101757 -0.064635 0.026245 0.038390 10.129703 12.079776 0.202454 4.497822 8.197932 0.778956 10.111402 0.000001 252 O 6.895903 0.779112 7.974999 -0.598112 33.865464 0.55964654E+03 0.13578278E+05 8.218328 7.287446 0.460452 2.182509 0.996992 28.304773 74.547614 0.709426 0.355851 -1.142428 -0.018823 0.026963 -0.007523 0.033733 -0.028596 -0.012690 -0.006859 -0.054995 -0.068760 -0.040178 -0.010978 0.051157 8.688171 8.372979 -1.583886 1.289564 11.217059 -0.186501 6.474476 0.000001 253 O 7.493895 3.041970 18.202251 -0.591034 44.203072 0.61700476E+03 0.15374163E+05 9.988154 7.754808 0.207092 2.106335 0.994620 28.617849 76.947248 0.672540 0.365498 -1.132260 0.000593 0.018950 -0.027461 0.033370 0.004022 0.001688 0.009633 -0.012620 -0.280624 -0.094187 0.039296 0.054890 11.608617 7.258672 -1.140837 -0.185995 20.590978 1.951148 6.976200 0.000002 254 O 7.513433 4.954422 17.023158 -0.620753 34.076500 0.54596843E+03 0.13134255E+05 8.146357 7.113290 0.875939 2.291552 0.999504 28.825785 75.027654 0.732594 0.347540 -1.151864 -0.000149 -0.018887 0.016153 0.024853 -0.023048 -0.011583 -0.098433 0.139984 -0.013152 -0.142524 0.065519 0.077005 8.626190 6.136452 -0.577628 -0.570432 8.910312 -3.139418 10.831805 0.000000 255 O 4.790260 4.729174 18.305882 -0.568774 38.615487 0.59807995E+03 0.14727519E+05 9.071848 7.593824 0.395390 2.187184 0.992303 27.619839 72.860744 0.687928 0.361571 -1.139907 0.017215 0.022576 0.006103 0.029039 0.028847 -0.013420 0.009613 -0.069356 0.101757 -0.064635 0.026245 0.038390 10.129705 8.962588 1.557099 2.507082 11.315126 3.814670 10.111401 0.000001 256 O 4.087204 6.423305 19.489581 -0.598112 33.865461 0.55964627E+03 0.13578270E+05 8.218327 7.287444 0.460452 2.182509 0.996992 28.304773 74.547615 0.709426 0.355851 -1.142428 0.017227 -0.028010 -0.007523 0.033733 -0.039614 -0.011348 -0.008905 -0.004289 -0.068760 -0.040178 -0.010978 0.051157 8.688172 9.607315 -2.120299 0.342928 9.982725 1.257045 6.474475 0.000001 257 O 13.233568 6.805888 16.341495 -0.591035 44.203071 0.61700480E+03 0.15374164E+05 9.988155 7.754809 0.207092 2.106335 0.994620 28.617849 76.947250 0.672540 0.365498 -1.132260 -0.017616 0.007009 0.027461 0.033370 -0.001869 0.009508 -0.002291 0.014491 -0.280624 -0.094187 0.039296 0.054890 11.608617 17.639044 -5.651873 1.715345 10.210606 -0.948243 6.976201 0.000002 258 O 11.471794 7.550206 17.520588 -0.620753 34.076508 0.54596863E+03 0.13134261E+05 8.146359 7.113292 0.875939 2.291552 0.999504 28.825786 75.027658 0.732594 0.347540 -1.151864 0.017381 -0.007391 -0.016153 0.024853 0.035445 -0.094894 0.028609 -0.129210 -0.013152 -0.142524 0.065519 0.077005 8.626192 8.047384 -1.408069 -3.106641 6.999386 0.728098 10.831805 0.000000 259 O 12.763740 9.957961 16.237864 -0.568774 38.615478 0.59807972E+03 0.14727512E+05 9.071846 7.593822 0.395390 2.187184 0.992303 27.619840 72.860745 0.687928 0.361571 -1.139907 -0.027566 -0.006790 -0.006103 0.029039 -0.005670 0.003468 -0.016140 0.089500 0.101757 -0.064635 0.026245 0.038390 10.129703 12.079776 0.202454 4.497823 8.197932 0.778956 10.111402 0.000001 260 O 11.490199 11.277983 15.054165 -0.598112 33.865463 0.55964651E+03 0.13578277E+05 8.218328 7.287446 0.460453 2.182509 0.996992 28.304772 74.547612 0.709426 0.355851 -1.142428 0.018823 -0.026963 0.007523 0.033733 -0.028596 -0.012690 -0.006859 -0.054995 -0.068760 -0.040178 -0.010979 0.051157 8.688172 8.372979 -1.583886 1.289564 11.217059 -0.186501 6.474476 0.000001 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000057 The total net atomic charge of the unit cell is -0.000007 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= 31498 The rms potential error without charges in kcal/mol is= 4.26413 The rms potential error with partial charges in kcal/mol is= 1.27788 The RRMSE value at monopole order= 0.29968 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.26108 The RRMSE value at monopole order with cloud penetration is= 0.29574 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.47347 The RRMSE value at dipole order= 0.11104 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.45259 The RRMSE value at dipole order with cloud penetration= 0.10614 ****************************************************** 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.