308 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 19.487600 0.000000 0.000000 }, { 0.000000 19.487600 0.000000 }, { 0.000000 0.000000 26.377000 }] Sm 8.594226 1.149574 21.177302 1.962310 Sm 1.149574 8.594226 21.177302 1.962136 Sm 8.594226 8.594226 7.988802 1.962102 Sm 1.149574 1.149574 7.988802 1.961972 Sm 10.893374 10.893374 18.388198 1.962132 Sm 18.338026 18.338026 18.388198 1.962019 Sm 10.893374 18.338026 5.199698 1.962223 Sm 18.338026 10.893374 5.199698 1.962192 Cd 10.326479 18.904921 18.360238 1.083133 Cd 18.904921 10.326479 18.360238 1.083132 Cd 10.326479 10.326479 5.171738 1.083148 Cd 18.904921 18.904921 5.171738 1.083144 Cd 9.161121 9.161121 21.205262 1.083150 Cd 0.582679 0.582679 21.205262 1.083150 Cd 9.161121 0.582679 8.016762 1.083141 Cd 0.582679 9.161121 8.016762 1.083142 Cd 14.615700 4.871900 13.188500 1.052312 Cd 4.871900 14.615700 0.000000 1.052328 Cd 4.871900 14.615700 13.188500 1.052331 Cd 14.615700 4.871900 0.000000 1.052341 H 9.496307 4.895285 19.276312 0.111529 H 11.497684 3.256378 16.224493 0.135218 H 11.604866 7.218207 16.767859 0.108861 H 0.247493 4.848515 19.276312 0.111528 H 17.733716 6.487422 16.224493 0.135218 H 17.626534 2.525593 16.767859 0.108865 H 4.848515 9.496307 6.087812 0.111531 H 6.487422 11.497684 3.035993 0.135220 H 2.525593 11.604866 3.579359 0.108863 H 4.895285 0.247493 6.087812 0.111532 H 3.256378 17.733716 3.035993 0.135223 H 7.218207 17.626534 3.579359 0.108858 H 9.991293 14.639085 20.289188 0.111530 H 7.989916 13.000178 23.341007 0.135222 H 7.882734 16.962007 22.797641 0.108859 H 19.240107 14.592315 20.289188 0.111530 H 1.753884 16.231222 23.341007 0.135218 H 1.861066 12.269393 22.797641 0.108858 H 14.639085 19.240107 7.100688 0.111528 H 13.000178 1.753884 10.152507 0.135218 H 16.962007 1.861066 9.609141 0.108865 H 14.592315 9.991293 7.100688 0.111531 H 16.231222 7.989916 10.152507 0.135219 H 12.269393 7.882734 9.609141 0.108861 H 9.991293 14.592315 7.100688 0.111526 H 7.989916 16.231222 10.152507 0.135218 H 7.882734 12.269393 9.609141 0.108863 H 19.240107 14.639085 7.100688 0.111527 H 1.753884 13.000178 10.152507 0.135215 H 1.861066 16.962007 9.609141 0.108863 H 14.639085 9.991293 20.289188 0.111527 H 13.000178 7.989916 23.341007 0.135219 H 16.962007 7.882734 22.797641 0.108860 H 14.592315 19.240107 20.289188 0.111530 H 16.231222 1.753884 23.341007 0.135223 H 12.269393 1.861066 22.797641 0.108860 H 9.496307 4.848515 6.087812 0.111528 H 11.497684 6.487422 3.035993 0.135220 H 11.604866 2.525593 3.579359 0.108858 H 0.247493 4.895285 6.087812 0.111529 H 17.733716 3.256378 3.035993 0.135220 H 17.626534 7.218207 3.579359 0.108862 H 4.848515 0.247493 19.276312 0.111526 H 6.487422 17.733716 16.224493 0.135217 H 2.525593 17.626534 16.767859 0.108868 H 4.895285 9.496307 19.276312 0.111526 H 3.256378 11.497684 16.224493 0.135219 H 7.218207 11.604866 16.767859 0.108862 C 10.063397 2.506105 18.295087 0.685035 C 10.484329 6.241878 18.150014 -0.044601 C 12.620170 5.359090 15.153586 0.554722 C 10.420020 3.879981 17.815026 -0.040782 C 11.669175 5.253857 16.311537 0.019563 C 10.045858 4.986877 18.532480 -0.125671 C 11.240448 4.010548 16.701916 -0.098873 C 11.304757 6.378291 17.028991 -0.110774 C 10.123808 7.440366 18.983527 0.685370 C 19.168003 7.237695 18.295087 0.685032 C 18.747071 3.501922 18.150014 -0.044600 C 16.611230 4.384710 15.153586 0.554732 C 18.811380 5.863819 17.815026 -0.040782 C 17.562225 4.489943 16.311537 0.019561 C 19.185542 4.756923 18.532480 -0.125670 C 17.990952 5.733252 16.701916 -0.098874 C 17.926643 3.365509 17.028991 -0.110773 C 19.107592 2.303434 18.983527 0.685367 C 7.237695 10.063397 5.106587 0.685032 C 3.501922 10.484329 4.961514 -0.044601 C 4.384710 12.620170 1.965086 0.554732 C 5.863819 10.420020 4.626526 -0.040782 C 4.489943 11.669175 3.123037 0.019562 C 4.756923 10.045858 5.343980 -0.125671 C 5.733252 11.240448 3.513416 -0.098876 C 3.365509 11.304757 3.840491 -0.110773 C 2.303434 10.123808 5.795027 0.685370 C 2.506105 19.168003 5.106587 0.685028 C 6.241878 18.747071 4.961514 -0.044604 C 5.359090 16.611230 1.965086 0.554740 C 3.879981 18.811380 4.626526 -0.040777 C 5.253857 17.562225 3.123037 0.019562 C 4.986877 19.185542 5.343980 -0.125668 C 4.010548 17.990952 3.513416 -0.098871 C 6.378291 17.926643 3.840491 -0.110776 C 7.440366 19.107592 5.795027 0.685372 C 9.424203 12.249905 21.270413 0.685033 C 9.003271 15.985678 21.415486 -0.044602 C 6.867430 15.102890 24.411913 0.554732 C 9.067580 13.623781 21.750474 -0.040780 C 7.818425 14.997657 23.253963 0.019565 C 9.441742 14.730677 21.033020 -0.125670 C 8.247152 13.754348 22.863584 -0.098873 C 8.182843 16.122091 22.536509 -0.110774 C 9.363792 17.184166 20.581973 0.685374 C 0.319597 16.981495 21.270413 0.685030 C 0.740529 13.245722 21.415486 -0.044605 C 2.876370 14.128510 24.411913 0.554731 C 0.676220 15.607619 21.750474 -0.040781 C 1.925375 14.233743 23.253963 0.019562 C 0.302058 14.500723 21.033020 -0.125671 C 1.496648 15.477052 22.863584 -0.098875 C 1.560957 13.109309 22.536509 -0.110775 C 0.380008 12.047234 20.581973 0.685370 C 12.249905 0.319597 8.081913 0.685034 C 15.985678 0.740529 8.226986 -0.044598 C 15.102890 2.876370 11.223413 0.554730 C 13.623781 0.676220 8.561974 -0.040783 C 14.997657 1.925375 10.065463 0.019560 C 14.730677 0.302058 7.844520 -0.125670 C 13.754348 1.496648 9.675084 -0.098874 C 16.122091 1.560957 9.348009 -0.110773 C 17.184166 0.380008 7.393473 0.685365 C 16.981495 9.424203 8.081913 0.685032 C 13.245722 9.003271 8.226986 -0.044603 C 14.128510 6.867430 11.223413 0.554731 C 15.607619 9.067580 8.561974 -0.040780 C 14.233743 7.818425 10.065463 0.019560 C 14.500723 9.441742 7.844520 -0.125669 C 15.477052 8.247152 9.675084 -0.098874 C 13.109309 8.182843 9.348009 -0.110776 C 12.047234 9.363792 7.393473 0.685369 C 9.424203 16.981495 8.081913 0.685034 C 9.003271 13.245722 8.226986 -0.044605 C 6.867430 14.128510 11.223413 0.554722 C 9.067580 15.607619 8.561974 -0.040785 C 7.818425 14.233743 10.065463 0.019564 C 9.441742 14.500723 7.844520 -0.125675 C 8.247152 15.477052 9.675084 -0.098875 C 8.182843 13.109309 9.348009 -0.110772 C 9.363792 12.047234 7.393473 0.685368 C 0.319597 12.249905 8.081913 0.685032 C 0.740529 15.985678 8.226986 -0.044609 C 2.876370 15.102890 11.223413 0.554723 C 0.676220 13.623781 8.561974 -0.040787 C 1.925375 14.997657 10.065463 0.019561 C 0.302058 14.730677 7.844520 -0.125675 C 1.496648 13.754348 9.675084 -0.098876 C 1.560957 16.122091 9.348009 -0.110772 C 0.380008 17.184166 7.393473 0.685365 C 12.249905 9.424203 21.270413 0.685032 C 15.985678 9.003271 21.415486 -0.044608 C 15.102890 6.867430 24.411913 0.554725 C 13.623781 9.067580 21.750474 -0.040786 C 14.997657 7.818425 23.253963 0.019566 C 14.730677 9.441742 21.033020 -0.125675 C 13.754348 8.247152 22.863584 -0.098876 C 16.122091 8.182843 22.536509 -0.110772 C 17.184166 9.363792 20.581973 0.685370 C 16.981495 0.319597 21.270413 0.685030 C 13.245722 0.740529 21.415486 -0.044607 C 14.128510 2.876370 24.411913 0.554725 C 15.607619 0.676220 21.750474 -0.040781 C 14.233743 1.925375 23.253963 0.019565 C 14.500723 0.302058 21.033020 -0.125673 C 15.477052 1.496648 22.863584 -0.098874 C 13.109309 1.560957 22.536509 -0.110774 C 12.047234 0.380008 20.581973 0.685373 C 10.063397 7.237695 5.106587 0.685031 C 10.484329 3.501922 4.961514 -0.044609 C 12.620170 4.384710 1.965086 0.554722 C 10.420020 5.863819 4.626526 -0.040784 C 11.669175 4.489943 3.123037 0.019566 C 10.045858 4.756923 5.343980 -0.125675 C 11.240448 5.733252 3.513416 -0.098875 C 11.304757 3.365509 3.840491 -0.110774 C 10.123808 2.303434 5.795027 0.685372 C 19.168003 2.506105 5.106587 0.685028 C 18.747071 6.241878 4.961514 -0.044606 C 16.611230 5.359090 1.965086 0.554728 C 18.811380 3.879981 4.626526 -0.040782 C 17.562225 5.253857 3.123037 0.019562 C 19.185542 4.986877 5.343980 -0.125673 C 17.990952 4.010548 3.513416 -0.098876 C 17.926643 6.378291 3.840491 -0.110773 C 19.107592 7.440366 5.795027 0.685369 C 7.237695 19.168003 18.295087 0.685035 C 3.501922 18.747071 18.150014 -0.044604 C 4.384710 16.611230 15.153586 0.554725 C 5.863819 18.811380 17.815026 -0.040787 C 4.489943 17.562225 16.311537 0.019565 C 4.756923 19.185542 18.532480 -0.125676 C 5.733252 17.990952 16.701916 -0.098875 C 3.365509 17.926643 17.028991 -0.110769 C 2.303434 19.107592 18.983527 0.685367 C 2.506105 10.063397 18.295087 0.685032 C 6.241878 10.484329 18.150014 -0.044608 C 5.359090 12.620170 15.153586 0.554721 C 3.879981 10.420020 17.815026 -0.040785 C 5.253857 11.669175 16.311537 0.019565 C 4.986877 10.045858 18.532480 -0.125675 C 4.010548 11.240448 16.701916 -0.098874 C 6.378291 11.304757 17.028991 -0.110771 C 7.440366 10.123808 18.983527 0.685370 O 9.336509 2.402821 19.321153 -0.731142 O 10.517458 8.529723 18.622162 -0.717231 O 12.930023 4.314555 14.536365 -0.542850 O 13.111257 6.475729 14.873990 -0.577948 O 10.478483 1.533674 17.667315 -0.532194 O 9.486564 7.280567 20.041245 -0.563940 O 0.407291 7.340979 19.321153 -0.731102 O 18.713942 1.214077 18.622162 -0.717220 O 16.301377 5.429245 14.536365 -0.542851 O 16.120143 3.268071 14.873990 -0.577949 O 18.752917 8.210126 17.667315 -0.532197 O 0.257236 2.463233 20.041245 -0.563945 O 7.340979 9.336509 6.132653 -0.731105 O 1.214077 10.517458 5.433662 -0.717255 O 5.429245 12.930023 1.347865 -0.542855 O 3.268071 13.111257 1.685490 -0.577969 O 8.210126 10.478483 4.478815 -0.532202 O 2.463233 9.486564 6.852745 -0.563941 O 2.402821 0.407291 6.132653 -0.731087 O 8.529723 18.713942 5.433662 -0.717241 O 4.314555 16.301377 1.347865 -0.542850 O 6.475729 16.120143 1.685490 -0.577975 O 1.533674 18.752917 4.478815 -0.532205 O 7.280567 0.257236 6.852745 -0.563932 O 10.151091 12.146621 20.244347 -0.731108 O 8.970142 18.273523 20.943338 -0.717270 O 6.557577 14.058355 25.029135 -0.542852 O 6.376343 16.219529 24.691510 -0.577972 O 9.009117 11.277474 21.898185 -0.532199 O 10.001036 17.024367 19.524255 -0.563935 O 19.080309 17.084779 20.244347 -0.731099 O 0.773658 10.957877 20.943338 -0.717227 O 3.186223 15.173045 25.029135 -0.542856 O 3.367457 13.011871 24.691510 -0.577976 O 0.734683 17.953926 21.898185 -0.532206 O 19.230364 12.207033 19.524255 -0.563936 O 12.146621 19.080309 7.055847 -0.731114 O 18.273523 0.773658 7.754838 -0.717208 O 14.058355 3.186223 11.840635 -0.542850 O 16.219529 3.367457 11.503010 -0.577944 O 11.277474 0.734683 8.709685 -0.532196 O 17.024367 19.230364 6.335755 -0.563947 O 17.084779 10.151091 7.055847 -0.731129 O 10.957877 8.970142 7.754838 -0.717229 O 15.173045 6.557577 11.840635 -0.542855 O 13.011871 6.376343 11.503010 -0.577963 O 17.953926 9.009117 8.709685 -0.532201 O 12.207033 10.001036 6.335755 -0.563940 O 10.151091 17.084779 7.055847 -0.731116 O 8.970142 10.957877 7.754838 -0.717227 O 6.557577 15.173045 11.840635 -0.542847 O 6.376343 13.011871 11.503010 -0.577977 O 9.009117 17.953926 8.709685 -0.532194 O 10.001036 12.207033 6.335755 -0.563945 O 19.080309 12.146621 7.055847 -0.731132 O 0.773658 18.273523 7.754838 -0.717210 O 3.186223 14.058355 11.840635 -0.542855 O 3.367457 16.219529 11.503010 -0.577995 O 0.734683 11.277474 8.709685 -0.532202 O 19.230364 17.024367 6.335755 -0.563947 O 12.146621 10.151091 20.244347 -0.731111 O 18.273523 8.970142 20.943338 -0.717226 O 14.058355 6.557577 25.029135 -0.542859 O 16.219529 6.376343 24.691510 -0.578006 O 11.277474 9.009117 21.898185 -0.532200 O 17.024367 10.001036 19.524255 -0.563940 O 17.084779 19.080309 20.244347 -0.731099 O 10.957877 0.773658 20.943338 -0.717271 O 15.173045 3.186223 25.029135 -0.542850 O 13.011871 3.367457 24.691510 -0.577985 O 17.953926 0.734683 21.898185 -0.532204 O 12.207033 19.230364 19.524255 -0.563935 O 9.336509 7.340979 6.132653 -0.731107 O 10.517458 1.214077 5.433662 -0.717240 O 12.930023 5.429245 1.347865 -0.542856 O 13.111257 3.268071 1.685490 -0.578004 O 10.478483 8.210126 4.478815 -0.532201 O 9.486564 2.463233 6.852745 -0.563936 O 0.407291 2.402821 6.132653 -0.731089 O 18.713942 8.529723 5.433662 -0.717256 O 16.301377 4.314555 1.347865 -0.542850 O 16.120143 6.475729 1.685490 -0.577980 O 18.752917 1.533674 4.478815 -0.532206 O 0.257236 7.280567 6.852745 -0.563941 O 7.340979 0.407291 19.321153 -0.731144 O 1.214077 18.713942 18.622162 -0.717219 O 5.429245 16.301377 14.536365 -0.542852 O 3.268071 16.120143 14.873990 -0.577977 O 8.210126 18.752917 17.667315 -0.532195 O 2.463233 0.257236 20.041245 -0.563947 O 2.402821 9.336509 19.321153 -0.731104 O 8.529723 10.517458 18.622162 -0.717232 O 4.314555 12.930023 14.536365 -0.542850 O 6.475729 13.111257 14.873990 -0.577998 O 1.533674 10.478483 17.667315 -0.532195 O 7.280567 9.486564 20.041245 -0.563942 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 Sm 8.594226 1.149574 21.177302 1.962310 196.924878 0.49858602E+04 0.19659425E+06 24.257852 20.734673 0.686808 1.917407 0.997371 91.931338 252.778921 0.480385 0.323359 -1.243888 0.085432 -0.085441 -0.161463 0.201666 0.156103 0.316519 -0.316555 0.000039 -0.743533 -0.600468 0.280025 0.320442 27.787972 29.699098 4.827114 1.693262 29.699015 -1.693269 23.965803 0.145911 2 Sm 1.149574 8.594226 21.177302 1.962136 197.278465 0.49971605E+04 0.19715965E+06 24.291821 20.763009 0.632830 1.902367 0.997187 91.977523 253.017460 0.479869 0.323511 -1.243690 -0.085805 0.085795 -0.162014 0.202415 0.156823 -0.317684 0.317662 -0.000030 -0.745769 -0.602623 0.281118 0.321505 27.827446 29.741689 4.835298 -1.695751 29.741662 1.695730 23.998987 0.146045 3 Sm 8.594226 8.594226 7.988802 1.962102 197.229827 0.49956353E+04 0.19708369E+06 24.287552 20.759540 0.684172 1.916526 0.997365 91.968934 252.980581 0.479921 0.323501 -1.243704 0.085735 0.085726 -0.161891 0.202258 -0.156731 0.317497 0.317461 -0.000049 -0.745198 -0.602240 0.280930 0.321310 27.822385 29.736120 -4.834145 1.695381 29.736219 1.695361 23.994815 0.146534 4 Sm 1.149574 1.149574 7.988802 1.961972 197.374406 0.50002771E+04 0.19731601E+06 24.301447 20.771183 0.631759 1.902035 0.997185 91.987884 253.078441 0.479709 0.323564 -1.243623 -0.085852 -0.085854 -0.162079 0.202512 -0.156993 -0.317897 -0.317897 -0.000004 -0.746054 -0.603036 0.281335 0.321701 27.838449 29.753576 -4.837392 -1.696313 29.753416 -1.696333 24.008356 0.146508 5 Sm 10.893374 10.893374 18.388198 1.962132 197.215853 0.49951837E+04 0.19706101E+06 24.286119 20.758329 0.684338 1.916575 0.997366 91.967609 252.972081 0.479946 0.323493 -1.243715 -0.085720 -0.085726 0.161892 0.202252 -0.156698 0.317444 0.317472 0.000038 -0.745254 -0.602206 0.280907 0.321299 27.820727 29.734497 -4.833801 1.695277 29.734264 1.695255 23.993420 0.146483 6 Sm 18.338026 18.338026 18.388198 1.962019 197.283992 0.49973873E+04 0.19717140E+06 24.292810 20.763981 0.632443 1.902276 0.997186 91.975804 253.016904 0.479839 0.323526 -1.243672 0.085756 0.085765 0.161950 0.202330 -0.156801 -0.317603 -0.317635 0.000050 -0.745601 -0.602516 0.281068 0.321448 27.828421 29.742508 -4.835324 -1.695686 29.742816 -1.695721 23.999939 0.146635 7 Sm 10.893374 18.338026 5.199698 1.962223 197.178373 0.49939486E+04 0.19699886E+06 24.282140 20.754899 0.684834 1.916717 0.997367 91.964774 252.950452 0.480019 0.323466 -1.243748 -0.085722 0.085720 0.161882 0.202243 0.156664 0.317400 -0.317383 -0.000024 -0.745076 -0.602077 0.280843 0.321233 27.816243 29.729625 4.833018 1.695039 29.729576 -1.695058 23.989528 0.146035 8 Sm 18.338026 10.893374 5.199698 1.962192 197.037490 0.49894801E+04 0.19677561E+06 24.268969 20.744015 0.685838 1.917090 0.997369 91.944411 252.851944 0.480207 0.323416 -1.243815 0.085515 -0.085520 0.161576 0.201825 0.156307 -0.316823 0.316832 0.000020 -0.744036 -0.601017 0.280313 0.320703 27.800814 29.712844 4.829693 -1.694024 29.712995 1.694030 23.976603 0.146102 9 Cd 10.326479 18.904921 18.360238 1.083133 120.198375 0.26889624E+04 0.90841623E+05 18.477376 15.959770 0.917986 2.051266 0.997893 71.061147 180.735984 0.510395 0.355222 -1.215260 0.065126 -0.065126 -0.131488 0.160537 -0.021352 -0.079844 0.079843 -0.000002 0.326414 -0.095467 -0.075754 0.171222 22.480041 25.013930 6.726323 4.163355 25.013921 -4.163344 17.412270 0.000284 10 Cd 18.904921 10.326479 18.360238 1.083132 120.194662 0.26889179E+04 0.90839716E+05 18.476904 15.959607 0.917970 2.051263 0.997892 71.060905 180.734784 0.510399 0.355221 -1.215262 -0.065126 0.065127 -0.131490 0.160538 -0.021354 0.079845 -0.079847 -0.000003 0.326422 -0.095469 -0.075757 0.171226 22.479111 25.012709 6.725672 -4.162896 25.012783 4.162934 17.411840 0.000348 11 Cd 10.326479 10.326479 5.171738 1.083148 120.194685 0.26888947E+04 0.90838707E+05 18.476884 15.959504 0.917962 2.051261 0.997892 71.060863 180.734243 0.510402 0.355219 -1.215264 0.065117 0.065117 -0.131472 0.160516 0.021359 -0.079851 -0.079851 0.000002 0.326410 -0.095470 -0.075761 0.171231 22.479196 25.012755 -6.725794 4.162931 25.013049 4.163042 17.411784 0.000195 12 Cd 18.904921 18.904921 5.171738 1.083144 120.194815 0.26889176E+04 0.90839711E+05 18.476918 15.959610 0.917947 2.051258 0.997892 71.060841 180.734662 0.510399 0.355221 -1.215262 -0.065117 -0.065116 -0.131471 0.160515 0.021358 0.079847 0.079849 0.000000 0.326405 -0.095468 -0.075758 0.171226 22.479108 25.012845 -6.725634 -4.162917 25.012668 -4.162828 17.411811 0.000255 13 Cd 9.161121 9.161121 21.205262 1.083150 120.195602 0.26889205E+04 0.90839819E+05 18.477004 15.959605 0.917967 2.051262 0.997892 71.060963 180.734894 0.510399 0.355220 -1.215262 -0.065117 -0.065119 0.131474 0.160518 0.021357 -0.079848 -0.079849 -0.000006 0.326409 -0.095469 -0.075759 0.171227 22.479343 25.013329 -6.725855 4.163116 25.012786 4.162930 17.411914 0.000221 14 Cd 0.582679 0.582679 21.205262 1.083150 120.192869 0.26888501E+04 0.90836780E+05 18.476648 15.959331 0.917958 2.051261 0.997892 71.060670 180.733072 0.510407 0.355217 -1.215266 0.065116 0.065115 0.131470 0.160513 0.021362 0.079856 0.079852 0.000006 0.326412 -0.095472 -0.075764 0.171236 22.478850 25.012268 -6.725628 -4.162801 25.012709 -4.162975 17.411571 0.000178 15 Cd 9.161121 0.582679 8.016762 1.083141 120.195779 0.26889306E+04 0.90840264E+05 18.477044 15.959652 0.917983 2.051266 0.997893 71.060981 180.735153 0.510398 0.355221 -1.215262 -0.065126 0.065125 0.131488 0.160536 -0.021353 -0.079846 0.079845 0.000002 0.326415 -0.095468 -0.075755 0.171224 22.479402 25.013197 6.725868 4.163062 25.013077 -4.163033 17.411932 0.000296 16 Cd 0.582679 9.161121 8.016762 1.083142 120.196982 0.26889332E+04 0.90840379E+05 18.477207 15.959671 0.917985 2.051267 0.997893 71.060939 180.735124 0.510397 0.355221 -1.215261 0.065123 -0.065122 0.131482 0.160528 -0.021352 0.079844 -0.079842 0.000004 0.326413 -0.095466 -0.075754 0.171220 22.479760 25.013548 6.726139 -4.163231 25.013624 4.163234 17.412109 0.000369 17 Cd 14.615700 4.871900 13.188500 1.052312 181.370628 0.44043834E+04 0.16754147E+06 24.480163 20.599521 0.602240 1.934806 0.998530 74.707960 198.559431 0.445665 0.361294 -1.215814 -0.000002 0.000003 -0.000000 0.000004 0.018515 -0.000000 0.000002 0.000001 -0.018786 -0.015384 -0.006262 0.021646 31.716542 21.796972 -3.226915 0.000033 21.796962 0.000116 51.555693 -0.002684 18 Cd 4.871900 14.615700 0.000000 1.052328 181.369478 0.44043434E+04 0.16753953E+06 24.480055 20.599420 0.602239 1.934808 0.998529 74.707612 198.558140 0.445666 0.361293 -1.215815 -0.000002 -0.000001 -0.000001 0.000002 -0.018511 -0.000002 0.000001 -0.000002 -0.018780 -0.015381 -0.006260 0.021641 31.716412 21.796859 3.226874 0.000310 21.796861 0.000250 51.555518 -0.002304 19 Cd 4.871900 14.615700 13.188500 1.052331 181.366440 0.44042808E+04 0.16753648E+06 24.479766 20.599272 0.602214 1.934805 0.998529 74.707078 198.556015 0.445668 0.361293 -1.215815 0.000002 -0.000001 0.000002 0.000003 0.018508 0.000000 0.000000 -0.000000 -0.018786 -0.015377 -0.006262 0.021639 31.715853 21.796603 -3.226885 -0.000096 21.796613 -0.000106 51.554344 -0.001888 20 Cd 14.615700 4.871900 0.000000 1.052341 181.366940 0.44042546E+04 0.16753528E+06 24.479826 20.599195 0.602218 1.934807 0.998529 74.706983 198.555830 0.445669 0.361293 -1.215816 -0.000002 0.000000 -0.000001 0.000002 -0.018506 -0.000001 -0.000001 -0.000001 -0.018781 -0.015376 -0.006260 0.021636 31.716205 21.796679 3.226895 -0.000298 21.796682 -0.000314 51.555255 -0.001884 21 H 9.496307 4.895285 19.276312 0.111529 1.389337 0.11052907E+02 0.11773412E+03 2.063201 1.949777 -1.385840 2.217907 0.993646 3.849156 11.253328 0.445816 1.289807 -0.706985 -0.021375 -0.003167 0.026752 0.034389 0.000523 -0.004760 0.000753 0.009025 0.001982 -0.005176 -0.002321 0.007497 2.090512 1.973291 0.091298 -0.505639 2.084549 -0.062291 2.213695 0.000236 22 H 11.497684 3.256378 16.224493 0.135218 1.166216 0.87118073E+01 0.86576109E+02 1.766240 1.677171 -1.306151 2.274256 0.995558 3.413664 9.333447 0.509025 1.210814 -0.725381 0.012082 -0.031358 -0.022309 0.040336 -0.004750 0.002487 0.010499 -0.011228 -0.010124 -0.012403 -0.001777 0.014180 1.793779 1.534084 -0.082336 -0.255193 2.063609 0.245708 1.783645 -0.000054 23 H 11.604866 7.218207 16.767859 0.108861 1.539107 0.12621590E+02 0.14002335E+03 2.268825 2.129256 -1.554023 2.135015 0.991616 4.152889 12.697432 0.409871 1.347016 -0.694140 0.012492 0.026937 -0.010278 0.031421 0.000744 0.006041 0.000264 -0.004415 -0.003478 -0.007452 0.002561 0.004890 2.309596 1.930791 0.210038 -0.285503 2.922704 -0.111626 2.075294 0.000195 24 H 0.247493 4.848515 19.276312 0.111528 1.389439 0.11054054E+02 0.11775115E+03 2.063436 1.949984 -1.385841 2.217906 0.993646 3.849383 11.254766 0.445749 1.289947 -0.706956 0.021374 0.003167 0.026751 0.034387 0.000523 0.004755 -0.000753 0.009021 0.001972 -0.005172 -0.002318 0.007490 2.090757 1.973510 0.091318 0.505730 2.084805 0.062306 2.213956 0.000250 25 H 17.733716 6.487422 16.224493 0.135218 1.166213 0.87117702E+01 0.86575546E+02 1.766227 1.677159 -1.306154 2.274254 0.995558 3.413657 9.333381 0.509031 1.210803 -0.725384 -0.012082 0.031358 -0.022308 0.040336 -0.004750 -0.002487 -0.010499 -0.011228 -0.010124 -0.012403 -0.001777 0.014180 1.793765 1.534075 -0.082336 0.255191 2.063588 -0.245705 1.783633 -0.000043 26 H 17.626534 2.525593 16.767859 0.108865 1.538999 0.12620417E+02 0.14000630E+03 2.268664 2.129115 -1.554009 2.135022 0.991616 4.152713 12.696478 0.409899 1.346963 -0.694151 -0.012491 -0.026939 -0.010278 0.031423 0.000746 -0.006042 -0.000262 -0.004420 -0.003483 -0.007454 0.002564 0.004889 2.309429 1.930667 0.210021 0.285469 2.922471 0.111622 2.075150 0.000211 27 H 4.848515 9.496307 6.087812 0.111531 1.389368 0.11053302E+02 0.11774052E+03 2.063322 1.949884 -1.385827 2.217913 0.993647 3.849244 11.254047 0.445775 1.289902 -0.706965 0.003167 -0.021374 0.026752 0.034388 -0.000523 -0.000753 -0.004757 -0.009021 0.001978 -0.005173 -0.002319 0.007492 2.090638 2.084680 -0.091308 0.062298 1.973405 -0.505687 2.213831 0.000258 28 H 6.487422 11.497684 3.035993 0.135220 1.166230 0.87119494E+01 0.86577894E+02 1.766254 1.677184 -1.306165 2.274247 0.995558 3.413694 9.333556 0.509023 1.210813 -0.725381 0.031357 0.012082 -0.022308 0.040335 0.004750 -0.010499 0.002486 0.011227 -0.010124 -0.012402 -0.001777 0.014180 1.793793 2.063623 0.082336 -0.245708 1.534097 -0.255198 1.783660 -0.000049 29 H 2.525593 11.604866 3.579359 0.108863 1.539056 0.12620968E+02 0.14001344E+03 2.268686 2.129135 -1.554032 2.135010 0.991616 4.152733 12.696439 0.409906 1.346930 -0.694158 -0.026938 0.012492 -0.010278 0.031422 -0.000747 -0.000261 0.006040 0.004419 -0.003480 -0.007452 0.002564 0.004888 2.309450 2.922495 -0.210021 0.111621 1.930685 -0.285474 2.075171 0.000216 30 H 4.895285 0.247493 6.087812 0.111532 1.389362 0.11053260E+02 0.11774023E+03 2.063338 1.949896 -1.385817 2.217919 0.993647 3.849247 11.254144 0.445767 1.289924 -0.706961 -0.003167 0.021374 0.026752 0.034388 -0.000523 0.000753 0.004755 -0.009020 0.001977 -0.005172 -0.002318 0.007490 2.090654 2.084697 -0.091312 -0.062303 1.973419 0.505694 2.213847 0.000261 31 H 3.256378 17.733716 3.035993 0.135223 1.166205 0.87116851E+01 0.86574403E+02 1.766209 1.677142 -1.306158 2.274251 0.995558 3.413653 9.333324 0.509038 1.210790 -0.725386 -0.031358 -0.012082 -0.022308 0.040335 0.004750 0.010499 -0.002487 0.011227 -0.010123 -0.012403 -0.001776 0.014179 1.793747 2.063569 0.082335 0.245702 1.534059 0.255186 1.783612 -0.000045 32 H 7.218207 17.626534 3.579359 0.108858 1.539252 0.12623108E+02 0.14004507E+03 2.269005 2.129412 -1.554065 2.134989 0.991616 4.153146 12.698636 0.409846 1.347052 -0.694132 0.026935 -0.012491 -0.010276 0.031418 -0.000742 0.000266 -0.006044 0.004409 -0.003473 -0.007452 0.002558 0.004894 2.309785 2.922967 -0.210062 -0.111636 1.930933 0.285542 2.075455 0.000180 33 H 9.991293 14.639085 20.289188 0.111530 1.389360 0.11053203E+02 0.11773903E+03 2.063299 1.949863 -1.385824 2.217915 0.993647 3.849229 11.253923 0.445782 1.289886 -0.706969 0.021374 -0.003167 -0.026752 0.034388 -0.000523 -0.004757 -0.000753 0.009022 0.001978 -0.005174 -0.002318 0.007492 2.090614 1.973383 -0.091307 -0.505680 2.084653 0.062298 2.213806 0.000248 34 H 7.989916 13.000178 23.341007 0.135222 1.166213 0.87117710E+01 0.86575562E+02 1.766226 1.677157 -1.306160 2.274251 0.995558 3.413666 9.333408 0.509032 1.210800 -0.725384 -0.012082 -0.031357 0.022308 0.040335 0.004750 0.002487 -0.010499 -0.011227 -0.010124 -0.012403 -0.001776 0.014179 1.793764 1.534073 0.082336 -0.255191 2.063588 -0.245705 1.783629 -0.000047 35 H 7.882734 16.962007 22.797641 0.108859 1.539159 0.12622033E+02 0.14002832E+03 2.268791 2.129226 -1.554064 2.134992 0.991615 4.152885 12.697076 0.409896 1.346932 -0.694157 -0.012492 0.026936 0.010278 0.031420 -0.000745 0.006042 -0.000261 -0.004414 -0.003476 -0.007452 0.002562 0.004890 2.309559 1.930767 -0.210034 -0.285497 2.922647 0.111627 2.075265 0.000176 36 H 19.240107 14.592315 20.289188 0.111530 1.389326 0.11052850E+02 0.11773413E+03 2.063252 1.949821 -1.385817 2.217918 0.993647 3.849174 11.253649 0.445791 1.289872 -0.706972 -0.021374 0.003167 -0.026752 0.034388 -0.000523 0.004757 0.000753 0.009022 0.001980 -0.005174 -0.002319 0.007493 2.090566 1.973340 -0.091305 0.505661 2.084605 -0.062298 2.213753 0.000265 37 H 1.753884 16.231222 23.341007 0.135218 1.166227 0.87119071E+01 0.86577329E+02 1.766248 1.677177 -1.306164 2.274248 0.995558 3.413686 9.333512 0.509025 1.210810 -0.725382 0.012082 0.031357 0.022308 0.040335 0.004750 -0.002487 0.010499 -0.011227 -0.010124 -0.012403 -0.001777 0.014180 1.793787 1.534091 0.082336 0.255195 2.063619 0.245708 1.783652 -0.000046 38 H 1.861066 12.269393 22.797641 0.108858 1.539226 0.12622892E+02 0.14004267E+03 2.269026 2.129430 -1.554046 2.135001 0.991616 4.153134 12.698776 0.409832 1.347098 -0.694123 0.012491 -0.026935 0.010277 0.031419 -0.000742 -0.006042 0.000268 -0.004410 -0.003473 -0.007451 0.002557 0.004893 2.309808 1.930949 -0.210063 0.285546 2.923001 -0.111636 2.075473 0.000220 39 H 14.639085 19.240107 7.100688 0.111528 1.389444 0.11054099E+02 0.11775166E+03 2.063436 1.949984 -1.385842 2.217905 0.993646 3.849375 11.254717 0.445751 1.289941 -0.706957 -0.003167 -0.021374 -0.026751 0.034387 0.000523 -0.000753 0.004755 -0.009021 0.001973 -0.005173 -0.002318 0.007491 2.090757 2.084804 0.091318 0.062305 1.973510 0.505730 2.213956 0.000260 40 H 13.000178 1.753884 10.152507 0.135218 1.166218 0.87118224E+01 0.86576261E+02 1.766239 1.677169 -1.306150 2.274255 0.995558 3.413666 9.333440 0.509026 1.210810 -0.725382 -0.031358 0.012082 0.022308 0.040335 -0.004750 -0.010499 -0.002487 0.011228 -0.010124 -0.012403 -0.001777 0.014180 1.793777 2.063603 -0.082336 -0.245707 1.534084 0.255194 1.783644 -0.000050 41 H 16.962007 1.861066 9.609141 0.108865 1.539007 0.12620541E+02 0.14000855E+03 2.268710 2.129154 -1.554003 2.135026 0.991616 4.152762 12.696828 0.409885 1.347000 -0.694144 0.026939 0.012491 0.010277 0.031422 0.000745 -0.000264 -0.006042 0.004418 -0.003482 -0.007453 0.002563 0.004890 2.309478 2.922541 0.210027 0.111623 1.930702 0.285479 2.075190 0.000224 42 H 14.592315 9.991293 7.100688 0.111531 1.389311 0.11052656E+02 0.11773081E+03 2.063179 1.949758 -1.385832 2.217911 0.993647 3.849119 11.253199 0.445817 1.289811 -0.706985 0.003168 0.021375 -0.026752 0.034389 0.000523 0.000753 -0.004760 -0.009023 0.001984 -0.005176 -0.002320 0.007496 2.090489 2.084525 0.091296 -0.062290 1.973271 -0.505631 2.213671 0.000253 43 H 16.231222 7.989916 10.152507 0.135219 1.166216 0.87118010E+01 0.86575975E+02 1.766234 1.677165 -1.306157 2.274252 0.995558 3.413665 9.333426 0.509028 1.210807 -0.725383 0.031358 -0.012082 0.022308 0.040335 -0.004750 0.010499 0.002487 0.011227 -0.010124 -0.012403 -0.001777 0.014180 1.793772 2.063600 -0.082335 0.245706 1.534080 -0.255192 1.783638 -0.000037 44 H 12.269393 7.882734 9.609141 0.108861 1.539069 0.12621173E+02 0.14001716E+03 2.268758 2.129198 -1.554024 2.135014 0.991616 4.152829 12.697057 0.409884 1.346987 -0.694146 -0.026938 -0.012492 0.010278 0.031422 0.000745 0.000263 0.006041 0.004418 -0.003481 -0.007453 0.002563 0.004890 2.309526 2.922605 0.210029 -0.111622 1.930740 -0.285488 2.075234 0.000194 45 H 9.991293 14.592315 7.100688 0.111526 1.389460 0.11054261E+02 0.11775377E+03 2.063447 1.949994 -1.385851 2.217899 0.993646 3.849409 11.254825 0.445752 1.289936 -0.706958 0.021374 0.003167 -0.026750 0.034387 0.000523 -0.004756 0.000754 0.009021 0.001972 -0.005173 -0.002318 0.007491 2.090767 1.973519 0.091318 -0.505732 2.084818 -0.062305 2.213966 0.000240 46 H 7.989916 16.231222 10.152507 0.135218 1.166200 0.87116432E+01 0.86573877E+02 1.766207 1.677141 -1.306140 2.274261 0.995558 3.413632 9.333259 0.509037 1.210794 -0.725386 -0.012083 0.031357 0.022309 0.040336 -0.004750 0.002486 0.010499 -0.011228 -0.010123 -0.012402 -0.001778 0.014180 1.793744 1.534058 -0.082335 -0.255186 2.063563 0.245701 1.783611 0.000018 47 H 7.882734 12.269393 9.609141 0.108863 1.538986 0.12620284E+02 0.14000447E+03 2.268656 2.129107 -1.553995 2.135031 0.991616 4.152679 12.696360 0.409898 1.346968 -0.694150 -0.012493 -0.026939 0.010279 0.031423 0.000747 0.006040 0.000261 -0.004419 -0.003482 -0.007452 0.002564 0.004888 2.309421 1.930661 0.210020 -0.285468 2.922458 -0.111622 2.075143 0.000257 48 H 19.240107 14.639085 7.100688 0.111527 1.389336 0.11052924E+02 0.11773450E+03 2.063212 1.949789 -1.385843 2.217904 0.993646 3.849166 11.253412 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0.11053446E+02 0.11774230E+03 2.063325 1.949886 -1.385835 2.217908 0.993646 3.849274 11.254102 0.445779 1.289888 -0.706968 -0.003167 0.021374 -0.026751 0.034388 -0.000523 -0.000753 -0.004757 -0.009022 0.001976 -0.005174 -0.002319 0.007493 2.090641 2.084684 -0.091310 0.062300 1.973407 -0.505687 2.213833 0.000234 52 H 13.000178 7.989916 23.341007 0.135219 1.166220 0.87118507E+01 0.86576744E+02 1.766252 1.677181 -1.306145 2.274259 0.995558 3.413678 9.333530 0.509020 1.210823 -0.725379 -0.031357 -0.012083 0.022309 0.040335 0.004750 -0.010499 0.002486 0.011227 -0.010122 -0.012402 -0.001778 0.014179 1.793792 2.063623 0.082336 -0.245709 1.534095 -0.255197 1.783657 -0.000010 53 H 16.962007 7.882734 22.797641 0.108860 1.539163 0.12622228E+02 0.14003328E+03 2.268954 2.129367 -1.554021 2.135016 0.991616 4.153034 12.698327 0.409840 1.347089 -0.694125 0.026935 -0.012492 0.010278 0.031420 -0.000743 -0.000267 0.006041 0.004411 -0.003474 -0.007449 0.002558 0.004892 2.309733 2.922895 -0.210055 0.111633 1.930893 -0.285532 2.075410 0.000245 54 H 14.592315 19.240107 20.289188 0.111530 1.389340 0.11052995E+02 0.11773606E+03 2.063263 1.949832 -1.385829 2.217911 0.993647 3.849206 11.253760 0.445791 1.289869 -0.706972 0.003167 -0.021375 -0.026752 0.034388 -0.000523 0.000753 0.004758 -0.009022 0.001978 -0.005174 -0.002319 0.007493 2.090577 2.084615 -0.091304 -0.062296 1.973350 0.505665 2.213766 0.000234 55 H 16.231222 1.753884 23.341007 0.135223 1.166213 0.87117922E+01 0.86575984E+02 1.766242 1.677173 -1.306142 2.274261 0.995558 3.413665 9.333473 0.509022 1.210819 -0.725380 0.031357 0.012083 0.022309 0.040335 0.004750 0.010499 -0.002486 0.011227 -0.010122 -0.012402 -0.001778 0.014180 1.793781 2.063608 0.082335 0.245706 1.534087 0.255195 1.783647 -0.000029 56 H 12.269393 1.861066 22.797641 0.108860 1.539139 0.12621853E+02 0.14002615E+03 2.268796 2.129231 -1.554040 2.135006 0.991616 4.152866 12.697104 0.409889 1.346957 -0.694152 -0.026936 0.012493 0.010279 0.031420 -0.000745 0.000261 -0.006040 0.004413 -0.003473 -0.007449 0.002561 0.004889 2.309565 2.922652 -0.210034 -0.111626 1.930772 0.285499 2.075271 0.000197 57 H 9.496307 4.848515 6.087812 0.111528 1.389378 0.11053402E+02 0.11774178E+03 2.063326 1.949887 -1.385832 2.217909 0.993647 3.849264 11.254091 0.445777 1.289895 -0.706967 -0.021374 0.003167 0.026751 0.034388 -0.000523 -0.004757 -0.000753 0.009021 0.001978 -0.005173 -0.002319 0.007493 2.090642 1.973408 -0.091310 -0.505688 2.084685 0.062300 2.213833 0.000243 58 H 11.497684 6.487422 3.035993 0.135220 1.166217 0.87118309E+01 0.86576511E+02 1.766252 1.677180 -1.306142 2.274261 0.995558 3.413672 9.333516 0.509019 1.210825 -0.725378 0.012083 0.031357 -0.022309 0.040335 0.004750 0.002485 -0.010499 -0.011227 -0.010122 -0.012402 -0.001778 0.014179 1.793791 1.534094 0.082336 -0.255197 2.063622 -0.245709 1.783657 -0.000008 59 H 11.604866 2.525593 3.579359 0.108858 1.539180 0.12622378E+02 0.14003502E+03 2.268946 2.129360 -1.554030 2.135011 0.991616 4.153036 12.698232 0.409847 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0.14000960E+03 2.268661 2.129113 -1.554014 2.135020 0.991616 4.152695 12.696287 0.409907 1.346932 -0.694157 -0.012493 0.026938 -0.010279 0.031422 -0.000747 -0.006039 0.000260 -0.004418 -0.003479 -0.007450 0.002563 0.004887 2.309424 1.930667 -0.210019 0.285470 2.922457 -0.111621 2.075150 0.000227 63 H 4.848515 0.247493 19.276312 0.111526 1.389342 0.11052957E+02 0.11773464E+03 2.063192 1.949771 -1.385851 2.217900 0.993646 3.849170 11.253319 0.445821 1.289793 -0.706988 0.003167 0.021375 0.026752 0.034389 0.000523 -0.000753 0.004761 -0.009024 0.001984 -0.005176 -0.002321 0.007498 2.090502 2.084542 0.091296 0.062288 1.973281 0.505632 2.213682 0.000237 64 H 6.487422 17.733716 16.224493 0.135217 1.166204 0.87116813E+01 0.86574372E+02 1.766212 1.677146 -1.306144 2.274259 0.995558 3.413642 9.333300 0.509035 1.210796 -0.725385 0.031357 -0.012083 -0.022309 0.040336 -0.004750 -0.010499 -0.002486 0.011228 -0.010123 -0.012402 -0.001778 0.014180 1.793750 2.063571 -0.082335 -0.245703 1.534062 0.255187 1.783616 0.000018 65 H 2.525593 17.626534 16.767859 0.108868 1.538887 0.12619221E+02 0.13998893E+03 2.268503 2.128974 -1.553979 2.135040 0.991617 4.152513 12.695447 0.409926 1.346913 -0.694161 -0.026940 -0.012493 -0.010280 0.031425 0.000748 -0.000259 -0.006039 0.004422 -0.003483 -0.007452 0.002565 0.004887 2.309260 2.922236 0.210001 0.111613 1.930540 0.285434 2.075004 0.000275 66 H 4.895285 9.496307 19.276312 0.111526 1.389464 0.11054322E+02 0.11775486E+03 2.063471 1.950015 -1.385846 2.217901 0.993646 3.849431 11.254990 0.445743 1.289956 -0.706954 -0.003167 -0.021373 0.026750 0.034387 0.000523 0.000754 -0.004755 -0.009019 0.001970 -0.005172 -0.002318 0.007490 2.090792 2.084844 0.091322 -0.062308 1.973541 -0.505741 2.213992 0.000258 67 H 3.256378 11.497684 16.224493 0.135219 1.166163 0.87112489E+01 0.86568512E+02 1.766126 1.677068 -1.306132 2.274266 0.995558 3.413561 9.332822 0.509066 1.210744 -0.725397 -0.031357 0.012083 -0.022310 0.040336 -0.004750 0.010500 0.002487 0.011228 -0.010121 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0.40561897E+03 0.93031932E+04 9.887832 6.685144 -0.001621 2.016253 0.999246 26.312888 72.934981 0.646335 0.413176 -1.074188 -0.017097 -0.000240 0.032258 0.036509 -0.003365 0.033505 0.000906 0.005695 -0.020293 -0.034626 0.000642 0.033984 12.987889 11.017562 0.455786 -7.900617 12.450440 0.532886 15.495664 -0.000220 74 C 10.045858 4.986877 18.532480 -0.125671 35.561383 0.43272981E+03 0.10230273E+05 9.537063 7.020745 -0.182808 1.905165 0.999466 30.291881 89.269255 0.606534 0.427150 -1.050357 0.019195 0.002172 -0.017341 0.025959 -0.000774 0.016488 -0.012225 0.092676 0.051112 -0.056919 0.009566 0.047354 11.549152 6.862119 0.767190 -2.417068 19.582502 0.936475 8.202836 0.000023 75 C 11.240448 4.010548 16.701916 -0.098873 33.898650 0.41641856E+03 0.97243102E+04 9.261485 6.916976 -0.144402 1.931598 0.999518 29.186473 84.735355 0.608757 0.430858 -1.050918 0.000050 0.011256 0.012040 0.016482 -0.020400 0.050708 0.016926 0.065342 0.009011 -0.060821 -0.009261 0.070081 11.043817 8.810466 2.831771 -5.226050 12.625425 -2.679368 11.695559 -0.000177 76 C 11.304757 6.378291 17.028991 -0.110774 34.980370 0.43757837E+03 0.10394186E+05 9.485191 7.085862 -0.223928 1.896629 0.999336 30.310413 90.113664 0.599254 0.430290 -1.046375 0.003424 -0.017866 0.008507 0.020082 0.002744 0.051557 -0.017141 0.051922 -0.008593 -0.050689 -0.016039 0.066728 11.263314 8.580948 -1.543364 -5.298902 12.621292 3.215171 12.587701 0.000002 77 C 10.123808 7.440366 18.983527 0.685370 20.636444 0.21706013E+03 0.43569949E+04 7.124311 5.321957 -0.211262 2.015516 0.998976 21.122102 59.039567 0.623599 0.489321 -1.006324 -0.004386 0.066962 0.032600 0.074605 -0.011048 0.074981 -0.034936 0.156051 -0.049975 -0.091558 -0.037730 0.129288 8.733684 5.413430 -1.409643 -2.044595 13.025776 3.454010 7.761847 0.000200 78 C 19.168003 7.237695 18.295087 0.685032 21.385401 0.22497364E+03 0.45421097E+04 7.255772 5.387737 -0.165003 2.028000 0.999156 21.056667 58.422980 0.627000 0.483852 -1.012342 0.031435 0.060499 0.037375 0.077750 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27.342395 71.103988 0.738726 0.355179 -1.140665 0.002160 -0.032915 -0.001971 0.033045 0.044586 0.012564 -0.041692 0.000266 0.053685 -0.070909 0.016664 0.054245 9.449323 8.362491 1.749348 -4.480085 8.141066 -3.053077 11.844413 -0.002510 288 O 13.111257 3.268071 1.685490 -0.578004 31.595783 0.52304097E+03 0.12534854E+05 7.955757 7.115600 0.515188 2.182095 0.998663 28.808950 76.551149 0.704051 0.363010 -1.131538 0.004130 0.040067 -0.020809 0.045337 -0.048709 0.041020 0.061814 0.030302 -0.026146 -0.104203 0.047739 0.056464 8.523110 7.594914 -1.722786 -2.689301 9.165949 1.620849 8.808466 -0.004174 289 O 10.478483 8.210126 4.478815 -0.532201 26.766333 0.40195475E+03 0.89540118E+04 6.937003 6.054801 0.702557 2.294563 0.998778 25.970147 64.972049 0.803918 0.342022 -1.156881 -0.009291 -0.021838 0.000474 0.023738 0.026765 0.038469 -0.034453 0.020377 -0.044994 -0.069022 0.025420 0.043602 7.639391 5.157940 -0.160422 -0.468129 12.118609 -0.062045 5.641624 -0.000190 290 O 9.486564 2.463233 6.852745 -0.563936 27.933815 0.44071863E+03 0.10067521E+05 7.180150 6.389925 0.634967 2.256251 0.998946 26.881304 68.577708 0.771762 0.347425 -1.149905 0.019494 -0.005599 -0.022910 0.030598 0.018541 -0.000592 -0.003488 0.087275 0.114699 -0.066633 0.028137 0.038496 7.715032 6.500834 1.153588 -2.275108 7.962905 -1.939433 8.681358 0.000076 291 O 0.407291 2.402821 6.132653 -0.731089 44.907278 0.73104982E+03 0.19047191E+05 10.170216 8.461473 0.205836 2.054910 0.998959 31.544159 87.361928 0.640097 0.367262 -1.128384 -0.035561 0.040551 -0.126362 0.137391 -0.015003 -0.061484 -0.009543 0.154053 0.006597 -0.083344 -0.027780 0.111123 11.902154 10.476380 -4.055048 3.745177 13.442385 -5.097936 11.787697 -0.004728 292 O 18.713942 8.529723 5.433662 -0.717256 44.976935 0.72226952E+03 0.18776689E+05 10.183846 8.432911 0.198213 2.053266 0.998333 31.270264 86.733805 0.638116 0.369222 -1.125982 0.018933 -0.121788 0.030393 0.126943 0.014293 -0.084240 -0.023595 0.138765 -0.097424 -0.083663 -0.048792 0.132455 11.936245 7.685587 0.371428 0.133125 20.637638 2.030471 7.485510 -0.004519 293 O 16.301377 4.314555 1.347865 -0.542850 32.257560 0.47575786E+03 0.11106076E+05 8.065943 6.712750 0.479043 2.201677 0.998027 27.342340 71.103715 0.738729 0.355178 -1.140666 -0.002161 0.032914 -0.001970 0.033044 0.044588 -0.012567 0.041692 0.000269 0.053686 -0.070912 0.016667 0.054245 9.449241 8.362430 1.749318 4.480035 8.140972 3.053011 11.844319 -0.003035 294 O 16.120143 6.475729 1.685490 -0.577980 31.593883 0.52300094E+03 0.12533632E+05 7.955351 7.115249 0.515218 2.182109 0.998663 28.808464 76.548604 0.704081 0.363002 -1.131546 -0.004130 -0.040062 -0.020810 0.045333 -0.048710 -0.041019 -0.061814 0.030282 -0.026168 -0.104201 0.047733 0.056468 8.522655 7.594502 -1.722734 2.689076 9.165522 -1.620818 8.807940 -0.004949 295 O 18.752917 1.533674 4.478815 -0.532206 26.766213 0.40195358E+03 0.89539781E+04 6.936972 6.054789 0.702558 2.294562 0.998778 25.970141 64.971983 0.803920 0.342021 -1.156881 0.009291 0.021837 0.000474 0.023737 0.026764 -0.038469 0.034452 0.020378 -0.044992 -0.069022 0.025420 0.043602 7.639331 5.157925 -0.160400 0.468137 12.118457 0.062052 5.641611 -0.000197 296 O 0.257236 7.280567 6.852745 -0.563941 27.934647 0.44073412E+03 0.10067974E+05 7.180339 6.390072 0.634960 2.256246 0.998946 26.881512 68.578803 0.771746 0.347429 -1.149901 -0.019494 0.005602 -0.022912 0.030600 0.018543 0.000591 0.003490 0.087277 0.114697 -0.066635 0.028139 0.038496 7.715262 6.501004 1.153661 2.275178 7.963184 1.939550 8.681599 0.000110 297 O 7.340979 0.407291 19.321153 -0.731144 44.907589 0.73107129E+03 0.19047821E+05 10.170232 8.461579 0.205794 2.054869 0.998959 31.545210 87.363967 0.640098 0.367261 -1.128390 -0.040562 -0.035573 -0.126399 0.137432 0.015001 0.009553 -0.061487 -0.154041 0.006562 -0.083338 -0.027785 0.111123 11.902133 13.442380 4.054952 5.097833 10.476377 3.745045 11.787642 -0.004739 298 O 1.214077 18.713942 18.622162 -0.717219 44.974327 0.72220958E+03 0.18774727E+05 10.183351 8.432470 0.198306 2.053314 0.998333 31.269100 86.729423 0.638143 0.369214 -1.125989 0.121763 0.018924 0.030381 0.126915 -0.014286 0.023611 -0.084230 -0.138763 -0.097400 -0.083668 -0.048778 0.132445 11.935626 20.636611 -0.371313 -2.030276 7.685167 0.133087 7.485098 -0.004501 299 O 5.429245 16.301377 14.536365 -0.542852 32.256470 0.47573959E+03 0.11105527E+05 8.065691 6.712568 0.479044 2.201678 0.998027 27.342197 71.102608 0.738749 0.355172 -1.140672 -0.032915 -0.002162 -0.001973 0.033045 -0.044592 -0.041696 -0.012571 -0.000274 0.053688 -0.070920 0.016673 0.054247 9.448897 8.140753 -1.749259 -3.052916 8.362116 4.479783 11.843823 -0.002869 300 O 3.268071 16.120143 14.873990 -0.577977 31.592169 0.52296521E+03 0.12532540E+05 7.954980 7.114936 0.515276 2.182131 0.998664 28.808052 76.546354 0.704108 0.362995 -1.131553 0.040058 -0.004130 -0.020813 0.045330 0.048713 0.061818 -0.041025 -0.030273 -0.026192 -0.104209 0.047735 0.056474 8.522220 9.165146 1.722642 1.620708 7.594105 2.688842 8.807409 -0.004679 301 O 8.210126 18.752917 17.667315 -0.532195 26.765961 0.40194690E+03 0.89537905E+04 6.936931 6.054730 0.702557 2.294565 0.998778 25.969985 64.971413 0.803925 0.342020 -1.156882 -0.021838 0.009289 0.000470 0.023736 -0.026766 -0.034455 -0.038469 -0.020380 -0.044991 -0.069024 0.025422 0.043603 7.639317 12.118518 0.160400 -0.062063 5.157888 0.468097 5.641546 -0.000146 302 O 2.463233 0.257236 20.041245 -0.563947 27.932952 0.44070191E+03 0.10067021E+05 7.179898 6.389715 0.634945 2.256237 0.998947 26.881401 68.577053 0.771793 0.347416 -1.149916 -0.005601 -0.019496 -0.022912 0.030601 -0.018537 -0.003482 0.000600 -0.087273 0.114709 -0.066632 0.028132 0.038500 7.714742 7.962555 -1.153525 -1.939323 6.500622 2.275004 8.681048 0.000051 303 O 2.402821 9.336509 19.321153 -0.731104 44.910415 0.73111474E+03 0.19049345E+05 10.170818 8.461957 0.205708 2.054858 0.998959 31.545164 87.366375 0.640065 0.367272 -1.128375 0.040556 0.035566 -0.126379 0.137410 0.015005 -0.009552 0.061499 -0.154056 0.006565 -0.083347 -0.027791 0.111138 11.902943 13.443538 4.055396 -5.098370 10.476972 -3.745330 11.788318 -0.004714 304 O 8.529723 10.517458 18.622162 -0.717232 44.976180 0.72224761E+03 0.18775988E+05 10.183707 8.432757 0.198241 2.053285 0.998333 31.269746 86.732228 0.638124 0.369219 -1.125984 -0.121772 -0.018927 0.030384 0.126924 -0.014289 -0.023605 0.084237 -0.138766 -0.097412 -0.083668 -0.048785 0.132453 11.936093 20.637479 -0.371369 2.030399 7.685425 -0.133110 7.485375 -0.004507 305 O 4.314555 12.930023 14.536365 -0.542850 32.255513 0.47572297E+03 0.11105029E+05 8.065480 6.712405 0.479057 2.201683 0.998027 27.342024 71.101543 0.738766 0.355168 -1.140677 0.032915 0.002160 -0.001974 0.033045 -0.044587 0.041697 0.012569 -0.000269 0.053680 -0.070915 0.016668 0.054247 9.448627 8.140580 -1.749202 3.052830 8.361857 -4.479607 11.843445 -0.002644 306 O 6.475729 13.111257 14.873990 -0.577998 31.594097 0.52300543E+03 0.12533769E+05 7.955399 7.115291 0.515230 2.182111 0.998664 28.808533 76.548929 0.704077 0.363003 -1.131545 -0.040062 0.004130 -0.020811 0.045333 0.048711 -0.061814 0.041022 -0.030286 -0.026172 -0.104204 0.047735 0.056469 8.522710 9.165563 1.722732 -1.620810 7.594560 -2.689109 8.808008 -0.004431 307 O 1.533674 10.478483 17.667315 -0.532195 26.764857 0.40192859E+03 0.89532686E+04 6.936679 6.054550 0.702577 2.294574 0.998778 25.969737 64.970094 0.803947 0.342016 -1.156888 0.021836 -0.009288 0.000468 0.023734 -0.026766 0.034456 0.038469 -0.020381 -0.044983 -0.069025 0.025422 0.043603 7.638988 12.117859 0.160342 0.062120 5.157718 -0.468104 5.641387 -0.000100 308 O 7.280567 9.486564 20.041245 -0.563942 27.934677 0.44073553E+03 0.10068010E+05 7.180318 6.390065 0.634950 2.256240 0.998946 26.881634 68.579024 0.771750 0.347427 -1.149903 0.005602 0.019496 -0.022914 0.030603 -0.018543 0.003491 -0.000592 -0.087276 0.114698 -0.066635 0.028138 0.038496 7.715225 7.963181 -1.153627 1.939516 6.500952 -2.275143 8.681542 0.000085 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.889191 The total net atomic charge of the unit cell is -0.000005 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= 1205729 The rms potential error without charges in kcal/mol is= 14.65090 The rms potential error with partial charges in kcal/mol is= 2.40203 The RRMSE value at monopole order= 0.16395 The rms potential error with partial charges and cloud penetration in kcal/mol is= 2.38929 The RRMSE value at monopole order with cloud penetration is= 0.16308 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 1.00360 The RRMSE value at dipole order= 0.06850 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.98286 The RRMSE value at dipole order with cloud penetration= 0.06709 ****************************************************** 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.