76 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 8.832600 0.000000 0.000000 }, { 0.000000 10.159000 0.000000 }, { 0.000000 0.000000 13.979000 }] Y 6.623478 5.078789 12.396437 1.866779 Y 6.625422 -0.000711 8.572063 1.866778 Y 2.209122 5.080211 1.582563 1.866779 Y 2.207178 0.000711 5.406937 1.866778 H 3.551588 6.672431 12.262379 0.119503 H 0.071544 7.622298 10.501025 0.123222 H 3.553355 8.562005 8.696336 0.124275 H 0.864712 1.592931 8.706121 0.119503 H 4.344756 2.542798 10.467475 0.123222 H 0.862945 3.482505 12.272164 0.124275 H 5.281012 3.486569 1.716621 0.119503 H 8.761056 2.536702 3.477975 0.123222 H 5.279245 1.596995 5.282664 0.124275 H 7.967888 8.566069 5.272879 0.119503 H 4.487844 7.616202 3.511525 0.123222 H 7.969655 6.676495 1.706836 0.124275 C 0.937139 6.464172 12.691534 0.679595 C 1.688793 7.069648 11.556439 -0.031584 C 3.083461 7.062537 11.560633 -0.112893 C 3.767104 7.652775 10.489842 -0.039556 C 0.937139 8.795662 8.267181 0.678048 C 1.699392 8.159709 9.419050 -0.031490 C 1.001617 7.615186 10.498229 -0.112877 C 3.089643 8.190186 9.410663 -0.114737 C 5.281895 7.710681 10.565328 0.664521 C 3.479161 1.384672 8.276966 0.679595 C 2.727507 1.990148 9.412061 -0.031584 C 1.332839 1.983037 9.407867 -0.112893 C 0.649196 2.573275 10.478658 -0.039556 C 3.479161 3.716162 12.701319 0.678048 C 2.716908 3.080209 11.549450 -0.031490 C 3.414683 2.535686 10.470271 -0.112877 C 1.326657 3.110686 11.557837 -0.114737 C 7.967005 2.631181 10.403172 0.664521 C 7.895461 3.694828 1.287466 0.679595 C 7.143807 3.089352 2.422561 -0.031584 C 5.749139 3.096463 2.418367 -0.112893 C 5.065496 2.506225 3.489158 -0.039556 C 7.895461 1.363338 5.711819 0.678048 C 7.133208 1.999291 4.559950 -0.031490 C 7.830983 2.543814 3.480771 -0.112877 C 5.742957 1.968814 4.568337 -0.114737 C 3.550705 2.448319 3.413672 0.664521 C 5.353439 8.774328 5.702034 0.679595 C 6.105093 8.168852 4.566939 -0.031584 C 7.499761 8.175963 4.571133 -0.112893 C 8.183404 7.585725 3.500342 -0.039556 C 5.353439 6.442838 1.277681 0.678048 C 6.115692 7.078791 2.429550 -0.031490 C 5.417917 7.623314 3.508729 -0.112877 C 7.505943 7.048314 2.421163 -0.114737 C 0.865595 7.527819 3.575828 0.664521 O 8.591470 6.120798 12.493032 -0.650624 O 5.879862 6.852246 11.297828 -0.635022 O 8.591470 9.130909 8.478264 -0.651532 O 1.536872 6.318898 13.784692 -0.630902 O 1.536872 8.918586 7.189400 -0.623440 O 5.869263 8.383207 9.676264 -0.621287 O 4.657430 1.041297 8.475468 -0.650624 O 7.369038 1.772746 9.670672 -0.635022 O 4.657430 4.051409 12.490237 -0.651532 O 2.879428 1.239398 7.183808 -0.630902 O 2.879428 3.839086 13.779100 -0.623440 O 7.379637 3.303707 11.292236 -0.621287 O 0.241130 4.038203 1.485968 -0.650624 O 2.952738 3.306755 2.681172 -0.635022 O 0.241130 1.028091 5.500737 -0.651532 O 7.295728 3.840102 0.194308 -0.630902 O 7.295728 1.240414 6.789600 -0.623440 O 2.963337 1.775793 4.302736 -0.621287 O 4.175170 9.117703 5.503532 -0.650624 O 1.463562 8.386254 4.308328 -0.635022 O 4.175170 6.107591 1.488764 -0.651532 O 5.953172 8.919602 6.795192 -0.630902 O 5.953172 6.319914 0.199900 -0.623440 O 1.452963 6.855293 2.686764 -0.621287 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 Y 6.623478 5.078789 12.396437 1.866779 220.478478 0.44633534E+04 0.17463431E+06 27.243660 20.629882 0.068301 1.749332 0.999044 71.439884 208.840915 0.437799 0.357572 -1.189062 -0.002488 -0.000039 -0.012062 0.012316 0.025949 0.009150 -0.006710 -0.135885 0.180367 -0.103429 0.041413 0.062016 32.771899 37.979631 -2.572402 -0.090587 30.639842 -0.039188 29.696225 0.000011 2 Y 6.625422 -0.000711 8.572063 1.866778 220.478509 0.44633541E+04 0.17463435E+06 27.243662 20.629884 0.068301 1.749332 0.999044 71.439891 208.840941 0.437799 0.357572 -1.189062 0.002488 -0.000039 0.012062 0.012316 -0.025949 0.009150 0.006710 -0.135885 0.180367 -0.103429 0.041413 0.062016 32.771902 37.979642 2.572402 -0.090582 30.639840 0.039189 29.696224 0.000012 3 Y 2.209122 5.080211 1.582563 1.866779 220.478473 0.44633525E+04 0.17463427E+06 27.243659 20.629880 0.068301 1.749332 0.999044 71.439883 208.840909 0.437799 0.357572 -1.189062 0.002488 0.000039 0.012062 0.012315 0.025949 0.009150 -0.006710 -0.135885 0.180367 -0.103429 0.041413 0.062016 32.771900 37.979637 -2.572405 -0.090578 30.639839 -0.039194 29.696223 0.000016 4 Y 2.207178 0.000711 5.406937 1.866778 220.478487 0.44633534E+04 0.17463431E+06 27.243660 20.629882 0.068301 1.749332 0.999044 71.439887 208.840923 0.437799 0.357572 -1.189062 -0.002488 0.000039 -0.012062 0.012316 -0.025949 0.009150 0.006710 -0.135885 0.180366 -0.103429 0.041413 0.062016 32.771900 37.979638 2.572402 -0.090586 30.639838 0.039189 29.696224 0.000015 5 H 3.551588 6.672431 12.262379 0.119503 1.061375 0.78090615E+01 0.77554020E+02 1.821800 1.711228 -1.482583 2.180709 0.992305 3.908251 11.655471 0.438584 1.406203 -0.680347 0.017661 -0.013637 0.032100 0.039094 0.001894 0.008671 -0.004106 -0.003637 0.015735 -0.010933 -0.000003 0.010936 1.876383 1.850803 -0.194733 0.329192 1.697809 -0.421562 2.080538 0.000001 6 H 0.071544 7.622298 10.501025 0.123222 1.085172 0.80592559E+01 0.79556845E+02 1.751289 1.663491 -1.442521 2.200580 0.992799 3.686019 10.472287 0.481888 1.287590 -0.705253 -0.036919 0.000507 0.000568 0.036927 -0.000347 -0.000134 0.007577 0.016433 0.006303 -0.013058 0.005833 0.007226 1.775263 2.347096 -0.008086 0.002734 1.451228 -0.155252 1.527466 0.000001 7 H 3.553355 8.562005 8.696336 0.124275 1.045351 0.76500260E+01 0.75578612E+02 1.805281 1.695435 -1.403383 2.220605 0.992941 3.851766 11.453985 0.439987 1.409063 -0.680057 0.018080 0.010078 -0.032062 0.038163 -0.003004 -0.008631 -0.003706 -0.003637 0.016265 -0.011425 0.000742 0.010683 1.859805 1.823138 0.187314 -0.330604 1.665741 -0.411347 2.090536 0.000001 8 H 0.864712 1.592931 8.706121 0.119503 1.061374 0.78090561E+01 0.77553957E+02 1.821800 1.711228 -1.482583 2.180709 0.992305 3.908250 11.655469 0.438584 1.406204 -0.680347 -0.017661 -0.013637 -0.032100 0.039094 -0.001894 0.008670 0.004106 -0.003637 0.015735 -0.010933 -0.000003 0.010936 1.876383 1.850802 0.194733 0.329192 1.697809 0.421562 2.080538 0.000001 9 H 4.344756 2.542798 10.467475 0.123222 1.085172 0.80592603E+01 0.79556903E+02 1.751289 1.663492 -1.442522 2.200579 0.992799 3.686020 10.472292 0.481888 1.287590 -0.705253 0.036919 0.000507 -0.000568 0.036927 0.000347 -0.000134 -0.007577 0.016433 0.006303 -0.013058 0.005833 0.007226 1.775264 2.347097 0.008086 0.002734 1.451229 0.155252 1.527466 0.000001 10 H 0.862945 3.482505 12.272164 0.124275 1.045352 0.76500309E+01 0.75578667E+02 1.805281 1.695435 -1.403383 2.220605 0.992941 3.851767 11.453986 0.439987 1.409062 -0.680057 -0.018080 0.010078 0.032062 0.038163 0.003004 -0.008631 0.003706 -0.003637 0.016265 -0.011425 0.000742 0.010683 1.859805 1.823138 -0.187314 -0.330604 1.665741 0.411347 2.090536 0.000000 11 H 5.281012 3.486569 1.716621 0.119503 1.061375 0.78090615E+01 0.77554020E+02 1.821800 1.711228 -1.482583 2.180709 0.992305 3.908251 11.655471 0.438584 1.406203 -0.680347 -0.017661 0.013637 -0.032100 0.039094 0.001894 0.008670 -0.004106 -0.003637 0.015735 -0.010933 -0.000003 0.010936 1.876383 1.850803 -0.194733 0.329192 1.697809 -0.421562 2.080538 0.000001 12 H 8.761056 2.536702 3.477975 0.123222 1.085171 0.80592503E+01 0.79556782E+02 1.751288 1.663491 -1.442521 2.200580 0.992799 3.686018 10.472286 0.481888 1.287590 -0.705253 0.036919 -0.000507 -0.000568 0.036927 -0.000347 -0.000134 0.007577 0.016433 0.006303 -0.013058 0.005833 0.007226 1.775263 2.347096 -0.008086 0.002734 1.451228 -0.155252 1.527466 0.000001 13 H 5.279245 1.596995 5.282664 0.124275 1.045352 0.76500276E+01 0.75578628E+02 1.805281 1.695435 -1.403383 2.220605 0.992941 3.851766 11.453983 0.439987 1.409063 -0.680057 -0.018080 -0.010078 0.032062 0.038163 -0.003004 -0.008631 -0.003706 -0.003637 0.016265 -0.011425 0.000742 0.010683 1.859805 1.823137 0.187314 -0.330604 1.665741 -0.411347 2.090535 0.000001 14 H 7.967888 8.566069 5.272879 0.119503 1.061374 0.78090569E+01 0.77553965E+02 1.821800 1.711227 -1.482583 2.180709 0.992305 3.908250 11.655468 0.438584 1.406203 -0.680347 0.017661 0.013637 0.032100 0.039094 -0.001894 0.008670 0.004106 -0.003637 0.015735 -0.010933 -0.000003 0.010936 1.876383 1.850802 0.194733 0.329192 1.697809 0.421562 2.080538 0.000001 15 H 4.487844 7.616202 3.511525 0.123222 1.085171 0.80592509E+01 0.79556787E+02 1.751288 1.663491 -1.442521 2.200580 0.992799 3.686018 10.472285 0.481888 1.287590 -0.705253 -0.036919 -0.000507 0.000568 0.036927 0.000347 -0.000134 -0.007577 0.016433 0.006303 -0.013058 0.005832 0.007226 1.775263 2.347096 0.008086 0.002734 1.451228 0.155252 1.527466 0.000001 16 H 7.969655 6.676495 1.706836 0.124275 1.045352 0.76500305E+01 0.75578666E+02 1.805282 1.695435 -1.403384 2.220604 0.992941 3.851767 11.453988 0.439987 1.409063 -0.680057 0.018080 -0.010078 -0.032062 0.038163 0.003004 -0.008631 0.003706 -0.003637 0.016265 -0.011425 0.000742 0.010683 1.859805 1.823138 -0.187314 -0.330604 1.665742 0.411347 2.090536 0.000000 17 C 0.937139 6.464172 12.691534 0.679595 22.363951 0.22399460E+03 0.45230980E+04 7.386531 5.373111 -0.177580 2.021840 0.998959 21.199012 59.064875 0.627570 0.483332 -1.011342 -0.048240 -0.015928 0.065929 0.083232 -0.059245 -0.007716 0.047182 -0.099838 -0.140505 -0.069811 -0.044325 0.114136 8.718821 9.733793 1.998107 -0.577125 5.831732 -2.546275 10.590939 0.000001 18 C 1.688793 7.069648 11.556439 -0.031584 36.568927 0.42375038E+03 0.98151198E+04 9.467005 6.783363 0.110788 2.045274 0.999347 26.860985 74.553757 0.649396 0.407203 -1.079288 0.028005 0.028975 -0.039616 0.056509 -0.000619 0.011010 0.020939 -0.004124 -0.005241 -0.023903 0.000200 0.023703 11.459390 12.588470 1.231185 -1.887465 8.242792 -5.554255 13.546909 -0.000001 19 C 3.083461 7.062537 11.560633 -0.112893 34.985956 0.46812605E+03 0.11284701E+05 9.508065 7.386252 -0.235105 1.894042 0.999193 30.401090 90.413428 0.581383 0.437036 -1.044558 -0.013963 0.013659 -0.011848 0.022846 -0.004470 0.027549 0.036875 -0.075196 0.054577 -0.060539 -0.002162 0.062701 10.725061 13.842803 1.043172 -1.594829 7.585255 -4.030390 10.747124 0.000002 20 C 3.767104 7.652775 10.489842 -0.039556 36.595981 0.43769030E+03 0.10203429E+05 9.402541 6.861287 0.131970 2.044298 0.999277 27.154741 75.203250 0.651406 0.403344 -1.083657 -0.058625 -0.008567 -0.012929 0.060642 -0.009542 -0.014585 0.001472 -0.018701 0.025904 -0.023155 0.004710 0.018445 11.107308 15.277708 0.099254 0.197963 7.318202 -4.104191 10.726015 -0.000002 21 C 0.937139 8.795662 8.267181 0.678048 22.196906 0.22445684E+03 0.45347034E+04 7.344866 5.380273 -0.148607 2.030936 0.998958 21.247640 59.212427 0.626878 0.483623 -1.011204 -0.049848 0.020578 -0.065691 0.084991 0.058989 0.008872 0.049158 -0.098270 -0.144418 -0.070801 -0.044396 0.115198 8.623828 9.719326 -1.948671 0.372951 5.754333 -2.381496 10.397824 0.000001 22 C 1.699392 8.159709 9.419050 -0.031490 36.947543 0.43630129E+03 0.10166537E+05 9.520089 6.873729 0.129560 2.048359 0.999315 26.992436 74.822917 0.647277 0.406097 -1.081436 0.030789 -0.031338 0.041324 0.060313 -0.001167 -0.013193 0.019702 0.003729 0.001490 -0.023507 -0.000608 0.024115 11.490186 12.607470 -1.093015 1.771680 8.271826 -5.554528 13.591261 -0.000001 23 C 1.001617 7.615186 10.498229 -0.112877 34.496944 0.43943600E+03 0.10402501E+05 9.329652 7.094955 -0.119027 1.932079 0.999499 29.766674 87.057307 0.602323 0.429571 -1.051529 0.022841 0.000197 -0.000856 0.022857 0.000773 -0.001082 0.056762 -0.024518 -0.062896 -0.059966 -0.001746 0.061712 10.715008 10.185116 0.000146 -0.021782 8.440927 -5.767375 13.518980 0.000001 24 C 3.089643 8.190186 9.410663 -0.114737 34.308649 0.45812640E+03 0.10989923E+05 9.386422 7.310154 -0.239119 1.894692 0.999165 30.288698 90.012991 0.583711 0.437420 -1.043784 -0.009571 -0.023021 0.007971 0.026174 -0.006510 -0.029502 0.033738 -0.080510 0.029840 -0.058725 -0.004683 0.063409 10.556257 13.523556 -0.883322 1.554618 7.344439 -3.915240 10.800776 0.000002 25 C 5.281895 7.710681 10.565328 0.664521 24.522847 0.23693779E+03 0.48137008E+04 7.640064 5.413034 -0.076824 2.041263 0.998740 21.218795 57.780166 0.650104 0.463744 -1.030013 0.094467 -0.005666 0.001907 0.094656 0.004401 0.005609 0.080786 -0.073961 0.186157 -0.068283 -0.051507 0.119790 9.047182 11.109003 -0.050119 -0.028971 8.022256 -4.060958 8.010288 0.000003 26 C 3.479161 1.384672 8.276966 0.679595 22.363954 0.22399464E+03 0.45230989E+04 7.386531 5.373112 -0.177579 2.021840 0.998959 21.199010 59.064866 0.627570 0.483332 -1.011342 0.048240 -0.015928 -0.065929 0.083232 0.059244 -0.007716 -0.047182 -0.099838 -0.140505 -0.069811 -0.044325 0.114136 8.718822 9.733793 -1.998110 -0.577126 5.831734 2.546275 10.590939 0.000001 27 C 2.727507 1.990148 9.412061 -0.031584 36.568922 0.42375032E+03 0.98151180E+04 9.467004 6.783362 0.110788 2.045274 0.999347 26.860983 74.553751 0.649396 0.407203 -1.079288 -0.028005 0.028975 0.039616 0.056509 0.000619 0.011010 -0.020939 -0.004124 -0.005241 -0.023903 0.000200 0.023703 11.459389 12.588468 -1.231185 -1.887464 8.242791 5.554255 13.546907 -0.000001 28 C 1.332839 1.983037 9.407867 -0.112893 34.985970 0.46812628E+03 0.11284708E+05 9.508068 7.386254 -0.235106 1.894041 0.999193 30.401097 90.413459 0.581383 0.437036 -1.044558 0.013963 0.013659 0.011848 0.022846 0.004470 0.027549 -0.036875 -0.075196 0.054577 -0.060539 -0.002161 0.062701 10.725064 13.842808 -1.043173 -1.594830 7.585258 4.030391 10.747127 0.000001 29 C 0.649196 2.573275 10.478658 -0.039556 36.595985 0.43769035E+03 0.10203430E+05 9.402542 6.861287 0.131970 2.044298 0.999277 27.154743 75.203259 0.651405 0.403344 -1.083657 0.058625 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6.107591 1.488764 -0.651532 43.610980 0.60635347E+03 0.15019560E+05 9.781973 7.618546 0.177407 2.095091 0.995195 28.705940 76.562796 0.688851 0.358963 -1.139163 0.073177 0.057810 -0.032074 0.098618 -0.029473 -0.008452 -0.041004 -0.045365 -0.151812 -0.070167 -0.001847 0.072014 11.238769 18.509265 3.939445 0.330273 7.890179 0.612725 7.316862 -0.000000 74 O 5.953172 8.919602 6.795192 -0.630902 39.751148 0.57024038E+03 0.13912117E+05 9.223429 7.388838 0.242300 2.120946 0.996022 28.333236 75.037042 0.699271 0.359026 -1.138928 -0.034181 -0.046526 -0.052213 0.077840 0.041631 0.028559 -0.051636 -0.047330 -0.005239 -0.082028 0.013978 0.068049 10.526011 8.352440 0.807214 3.186880 6.775374 2.370422 16.450219 -0.000000 75 O 5.953172 6.319914 0.199900 -0.623440 39.437611 0.56463901E+03 0.13754877E+05 9.193789 7.372972 0.200276 2.108027 0.996253 28.289253 75.102745 0.696426 0.361032 -1.136237 -0.031218 0.047156 0.050316 0.075696 -0.040520 -0.026590 -0.052684 -0.045996 -0.034698 -0.080710 0.010891 0.069819 10.472144 8.396764 -0.744697 -3.217598 6.701386 2.220882 16.318282 -0.000000 76 O 1.452963 6.855293 2.686764 -0.621287 41.007299 0.52682715E+03 0.12545534E+05 9.267417 6.986135 0.488827 2.209366 0.996883 27.515626 70.964402 0.740369 0.347406 -1.153414 -0.022677 0.108222 0.008038 0.110864 -0.022486 -0.010411 -0.041703 -0.085885 0.147515 -0.076673 -0.001683 0.078356 10.938789 10.173591 -3.799946 -3.941996 11.137791 5.984029 11.504986 0.000002 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000099 The total net atomic charge of the unit cell is -0.000006 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= 52140 The rms potential error without charges in kcal/mol is= 2.39630 The rms potential error with partial charges in kcal/mol is= 0.93575 The RRMSE value at monopole order= 0.39050 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.95370 The RRMSE value at monopole order with cloud penetration is= 0.39799 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.41860 The RRMSE value at dipole order= 0.17469 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.43569 The RRMSE value at dipole order with cloud penetration= 0.18182 ****************************************************** 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.