68 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 12.132300 0.000000 0.000000 }, { -3.405653 11.889452 0.000000 }, { -2.098185 -3.433929 12.755983 }] Tb 1.368629 4.161221 5.795298 2.049282 Tb 5.259833 4.294302 6.960685 2.049281 H -0.902799 3.862759 1.391678 0.128200 H -0.432293 7.581704 2.708095 0.114682 H 7.937252 0.013884 11.979144 0.122343 H 5.314202 0.863448 6.884404 0.122732 H 2.120149 -0.593900 4.904675 0.125934 H 7.037041 -0.737689 7.753086 0.120237 H 2.547932 5.128055 1.713129 0.123602 H 6.381501 5.644439 2.754017 0.114675 H -0.245556 2.135763 12.113081 0.115777 H 7.531261 4.592764 11.364305 0.128201 H 7.060755 0.873819 10.047888 0.114682 H -1.308790 8.441639 0.776839 0.122344 H 1.314260 7.592075 5.871579 0.122732 H 4.508313 9.049423 7.851308 0.125934 H -0.408579 9.193212 5.002897 0.120237 H 4.080530 3.327468 11.042854 0.123602 H 0.246961 2.811084 10.001966 0.114674 H 6.874018 6.319760 0.642902 0.115776 C 0.010178 5.085553 3.544888 0.596297 C 10.480498 5.246557 0.089292 0.080812 C -1.022945 4.777235 1.271772 -0.166103 C -0.593672 5.637617 2.236124 -0.012629 C -0.722471 7.001562 2.040957 -0.113447 C 7.892466 0.935335 11.855411 -0.148477 C 3.060765 1.742276 5.819279 0.659375 C 5.390515 -1.172358 6.647143 0.090100 C 4.848493 0.139041 6.532339 -0.164515 C 3.644564 0.343659 5.904745 -0.024692 C 2.932030 -0.740193 5.333276 -0.108396 C 6.587642 -1.438823 7.341068 -0.139706 C 4.049414 4.860993 3.844653 0.679819 C 3.705914 5.740766 0.165828 0.087060 C 3.422325 5.349343 1.487348 -0.147391 C 4.384747 5.283562 2.442771 -0.028291 C 5.712182 5.670767 2.108564 -0.113891 C 0.628697 2.377371 11.908986 -0.142873 C 6.618284 3.369970 9.211095 0.596297 C -3.852036 3.208966 12.666691 0.080811 C 7.651407 3.678288 11.484211 -0.166103 C 7.222134 2.817906 10.519859 -0.012630 C 7.350933 1.453961 10.715026 -0.113438 C -1.264004 7.520188 0.900572 -0.148469 C 3.567697 6.713247 6.936704 0.659375 C 1.237947 9.627881 6.108840 0.090100 C 1.779969 8.316482 6.223644 -0.164515 C 2.983898 8.111864 6.851238 -0.024693 C 3.696432 9.195716 7.422707 -0.108383 C 0.040820 9.894346 5.414915 -0.139693 C 2.579048 3.594530 8.911330 0.679819 C 2.922548 2.714757 12.590155 0.087060 C 3.206137 3.106180 11.268635 -0.147391 C 2.243715 3.171961 10.313212 -0.028292 C 0.916280 2.784756 10.647419 -0.113878 C 5.999765 6.078152 0.846997 -0.142860 O 0.079814 3.858572 3.717093 -0.646659 O 0.442978 5.908169 4.353617 -0.658808 O 1.908611 1.865344 5.375371 -0.608807 O 3.747036 2.711240 6.238951 -0.756950 O 2.891477 4.416420 4.047473 -0.638080 O 4.957560 4.978594 4.701855 -0.711242 O 6.548648 4.596951 9.038890 -0.646659 O 6.185484 2.547354 8.402366 -0.658808 O 4.719851 6.590179 7.380612 -0.608807 O 2.881426 5.744283 6.517032 -0.756950 O 3.736985 4.039103 8.708510 -0.638080 O 1.670902 3.476929 8.054128 -0.711243 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 Tb 1.368629 4.161221 5.795298 2.049282 109.140117 0.22786561E+04 0.72286235E+05 15.243058 12.838203 2.324700 2.469585 0.999814 73.914681 169.804914 0.711817 0.271245 -1.328314 0.009920 0.000212 0.007150 0.012230 0.055849 -0.135706 0.039777 0.123367 -0.174629 -0.168021 -0.007042 0.175063 18.975338 15.126960 -2.412335 3.866228 17.215147 -5.494490 24.583907 0.000001 2 Tb 5.259833 4.294302 6.960685 2.049281 109.140163 0.22786573E+04 0.72286287E+05 15.243063 12.838208 2.324700 2.469585 0.999814 73.914688 169.804952 0.711817 0.271245 -1.328314 -0.009920 -0.000212 -0.007150 0.012230 0.055850 -0.135706 0.039777 0.123367 -0.174629 -0.168021 -0.007042 0.175063 18.975344 15.126966 -2.412337 3.866228 17.215153 -5.494492 24.583913 0.000001 3 H -0.902799 3.862759 1.391678 0.128200 1.144685 0.85293586E+01 0.83799216E+02 1.714762 1.638320 -1.029981 2.401117 0.997872 3.258065 8.681248 0.528287 1.180082 -0.734557 0.007419 -0.037727 0.006151 0.038939 -0.001815 0.005722 0.002386 -0.021918 -0.011349 -0.013035 -0.000200 0.013235 1.733775 1.498406 -0.100891 0.153030 2.095000 -0.134287 1.607918 -0.000002 4 H -0.432293 7.581704 2.708095 0.114682 1.090666 0.75610653E+01 0.72666042E+02 1.703921 1.570513 -0.956919 2.425915 0.998395 3.354472 9.076507 0.520987 1.223295 -0.722126 0.013146 0.023300 0.025830 0.037187 0.001550 0.007896 0.003449 -0.024324 0.000953 -0.016115 0.002593 0.013522 1.796162 1.494521 0.175539 0.352314 1.788883 0.479467 2.105082 -0.000001 5 H 7.937252 0.013884 11.979144 0.122343 1.108348 0.79556130E+01 0.76199508E+02 1.630044 1.545856 -0.792197 2.508978 0.999652 3.093187 7.927284 0.567717 1.126408 -0.749142 -0.000349 -0.037810 0.003985 0.038021 0.001227 0.011812 0.000601 -0.027648 0.009466 -0.021165 0.008583 0.012582 1.646337 1.361739 -0.024076 0.083096 2.135301 -0.052558 1.441970 -0.000002 6 H 5.314202 0.863448 6.884404 0.122732 1.182170 0.85186715E+01 0.85728631E+02 1.898461 1.741204 -1.405095 2.215911 0.992805 3.819431 11.151972 0.456030 1.334624 -0.695180 0.016703 0.024733 0.019728 0.035776 -0.001233 0.004815 0.003678 0.009130 -0.008733 -0.008043 -0.000090 0.008133 2.013278 1.747711 0.252240 0.277783 2.555612 0.423391 1.736512 -0.000001 7 H 2.120149 -0.593900 4.904675 0.125934 1.119391 0.79707313E+01 0.76581735E+02 1.655838 1.557162 -0.876264 2.472845 0.999165 3.133433 8.112309 0.558828 1.140777 -0.744810 -0.036535 0.004500 -0.018911 0.041384 0.002467 0.015083 0.003868 0.007220 -0.024649 -0.017544 -0.000248 0.017792 1.692892 1.992772 -0.179896 0.360298 1.589522 -0.034367 1.496382 -0.000002 8 H 7.037041 -0.737689 7.753086 0.120237 1.129208 0.78448081E+01 0.75715021E+02 1.720913 1.584415 -0.813012 2.500036 0.999462 3.238509 8.640659 0.528834 1.200015 -0.729201 0.017364 0.026455 0.017761 0.036289 -0.002229 0.013674 0.003851 -0.002996 -0.029661 -0.019205 0.007208 0.011996 1.809479 1.618423 0.293912 0.263082 2.181029 0.442770 1.628986 0.000000 9 H 2.547932 5.128055 1.713129 0.123602 1.055893 0.76629063E+01 0.74737625E+02 1.736421 1.635220 -1.105512 2.363805 0.996215 3.544756 10.028386 0.479921 1.308550 -0.702026 -0.034312 -0.009859 0.011098 0.037386 0.005760 -0.001765 -0.000796 0.013033 -0.000808 -0.008564 -0.000661 0.009225 1.792827 2.279209 0.169373 -0.265563 1.358256 -0.143817 1.741017 -0.000000 10 H 6.381501 5.644439 2.754017 0.114675 1.231781 0.91266323E+01 0.91603750E+02 1.832083 1.718319 -0.984542 2.411172 0.998270 3.401859 9.295750 0.503008 1.213189 -0.726258 0.029612 0.001492 0.025276 0.038961 0.006288 0.005278 -0.002487 0.029765 -0.002990 -0.016478 -0.001362 0.017840 1.877720 2.058285 0.006343 0.406242 1.406439 -0.106102 2.168435 -0.000002 11 H -0.245556 2.135763 12.113081 0.115777 1.110362 0.78997040E+01 0.77200185E+02 1.766501 1.639153 -0.868284 2.470612 0.998880 3.436375 9.554270 0.491405 1.275438 -0.710524 -0.033355 -0.008395 0.005898 0.034898 0.004426 0.003945 -0.006564 0.023412 0.022080 -0.018224 0.006500 0.011724 1.838259 2.509363 0.243800 -0.270721 1.381291 -0.105866 1.624124 -0.000000 12 H 7.531261 4.592764 11.364305 0.128201 1.144686 0.85293688E+01 0.83799352E+02 1.714764 1.638321 -1.029981 2.401117 0.997872 3.258066 8.681256 0.528287 1.180083 -0.734557 -0.007419 0.037727 -0.006151 0.038939 -0.001815 0.005722 0.002386 -0.021918 -0.011349 -0.013035 -0.000200 0.013235 1.733776 1.498408 -0.100891 0.153030 2.095002 -0.134287 1.607920 -0.000002 13 H 7.060755 0.873819 10.047888 0.114682 1.090669 0.75610879E+01 0.72666302E+02 1.703923 1.570514 -0.956921 2.425914 0.998395 3.354475 9.076513 0.520987 1.223293 -0.722126 -0.013146 -0.023300 -0.025830 0.037187 0.001551 0.007896 0.003449 -0.024324 0.000953 -0.016115 0.002593 0.013522 1.796164 1.494522 0.175540 0.352316 1.788886 0.479469 2.105085 -0.000001 14 H -1.308790 8.441639 0.776839 0.122344 1.108353 0.79556501E+01 0.76199943E+02 1.630048 1.545859 -0.792200 2.508976 0.999652 3.093192 7.927298 0.567717 1.126407 -0.749142 0.000349 0.037810 -0.003985 0.038021 0.001227 0.011812 0.000601 -0.027648 0.009466 -0.021165 0.008583 0.012582 1.646340 1.361740 -0.024076 0.083096 2.135307 -0.052558 1.441972 -0.000002 15 H 1.314260 7.592075 5.871579 0.122732 1.182171 0.85186859E+01 0.85728820E+02 1.898463 1.741206 -1.405096 2.215911 0.992805 3.819435 11.151990 0.456029 1.334624 -0.695180 -0.016703 -0.024733 -0.019728 0.035776 -0.001233 0.004815 0.003678 0.009130 -0.008733 -0.008043 -0.000090 0.008133 2.013281 1.747713 0.252241 0.277783 2.555615 0.423392 1.736514 -0.000001 16 H 4.508313 9.049423 7.851308 0.125934 1.119400 0.79708033E+01 0.76582596E+02 1.655846 1.557169 -0.876269 2.472842 0.999165 3.133442 8.112340 0.558827 1.140776 -0.744810 0.036535 -0.004500 0.018911 0.041384 0.002467 0.015083 0.003868 0.007220 -0.024649 -0.017544 -0.000248 0.017792 1.692901 1.992785 -0.179898 0.360302 1.589529 -0.034368 1.496389 -0.000002 17 H -0.408579 9.193212 5.002897 0.120237 1.129216 0.78448662E+01 0.75715712E+02 1.720920 1.584420 -0.813016 2.500033 0.999462 3.238517 8.640684 0.528834 1.200014 -0.729202 -0.017365 -0.026455 -0.017762 0.036289 -0.002229 0.013674 0.003851 -0.002997 -0.029661 -0.019205 0.007208 0.011996 1.809487 1.618428 0.293916 0.263084 2.181040 0.442774 1.628992 0.000000 18 H 4.080530 3.327468 11.042854 0.123602 1.055894 0.76629165E+01 0.74737757E+02 1.736423 1.635222 -1.105514 2.363804 0.996215 3.544759 10.028400 0.479921 1.308551 -0.702026 0.034312 0.009859 -0.011098 0.037386 0.005760 -0.001765 -0.000796 0.013033 -0.000808 -0.008564 -0.000661 0.009225 1.792829 2.279211 0.169373 -0.265564 1.358257 -0.143817 1.741019 -0.000000 19 H 0.246961 2.811084 10.001966 0.114674 1.231792 0.91267260E+01 0.91604912E+02 1.832093 1.718327 -0.984549 2.411167 0.998270 3.401871 9.295790 0.503007 1.213187 -0.726259 -0.029612 -0.001492 -0.025276 0.038961 0.006288 0.005278 -0.002488 0.029765 -0.002990 -0.016478 -0.001362 0.017840 1.877730 2.058298 0.006343 0.406248 1.406444 -0.106103 2.168449 -0.000002 20 H 6.874018 6.319760 0.642902 0.115776 1.110371 0.78997755E+01 0.77201049E+02 1.766510 1.639159 -0.868289 2.470609 0.998880 3.436386 9.554307 0.491404 1.275436 -0.710524 0.033355 0.008395 -0.005898 0.034898 0.004426 0.003945 -0.006564 0.023413 0.022080 -0.018224 0.006500 0.011724 1.838269 2.509381 0.243803 -0.270724 1.381296 -0.105867 1.624131 -0.000000 21 C 0.010178 5.085553 3.544888 0.596297 24.555443 0.25831394E+03 0.54029563E+04 7.880352 5.730784 -0.200774 1.980363 0.999324 22.939252 64.954173 0.614202 0.476773 -1.015252 0.031205 -0.010464 0.023310 0.040331 0.006385 -0.079171 0.038010 0.097193 -0.215526 -0.118306 0.000085 0.118221 9.866459 7.705253 -0.781142 4.926156 8.790783 -1.379645 13.103339 -0.000001 22 C 10.480498 5.246557 0.089292 0.080812 35.973806 0.40831254E+03 0.94066924E+04 9.555366 6.777190 -0.100544 1.980749 0.999304 26.343549 73.852508 0.630266 0.421830 -1.065658 -0.001518 -0.013423 0.001168 0.013559 -0.000101 0.021451 -0.000155 -0.009577 0.061545 -0.025127 -0.005470 0.030597 12.213922 9.928436 0.276296 7.522786 9.221766 0.698329 17.491564 -0.000001 23 C -1.022945 4.777235 1.271772 -0.166103 37.164647 0.44175629E+03 0.10444028E+05 9.747954 7.047739 0.053446 1.981086 0.999649 30.009255 86.969145 0.614430 0.421646 -1.059185 -0.000154 0.007739 -0.005061 0.009248 -0.004977 -0.016701 -0.010069 -0.026370 -0.099049 -0.041290 0.009790 0.031500 12.271208 10.142505 -0.085423 7.420119 8.923351 0.143463 17.747769 -0.000003 24 C -0.593672 5.637617 2.236124 -0.012629 37.584901 0.42941500E+03 0.99883386E+04 9.751832 6.880451 0.082217 2.036675 0.999276 26.940847 75.152594 0.636945 0.413417 -1.074248 -0.007365 0.026357 -0.030211 0.040763 0.003707 0.004085 0.009798 -0.015162 -0.033919 -0.015286 -0.002580 0.017867 12.636026 9.704746 -1.012600 7.269300 10.219106 -1.287205 17.984228 -0.000001 25 C -0.722471 7.001562 2.040957 -0.113447 33.262188 0.42333607E+03 0.99120688E+04 9.046571 6.919252 0.011721 1.972169 0.999685 29.448760 85.199995 0.616826 0.424096 -1.056634 0.002812 -0.024684 -0.013038 0.028058 0.012105 0.010603 0.018415 -0.008700 0.001633 -0.016207 -0.012395 0.028602 10.505022 7.743889 -0.863498 4.784857 10.102197 -0.661829 13.668980 -0.000001 26 C 7.892466 0.935335 11.855411 -0.148477 34.287408 0.41866976E+03 0.97340235E+04 9.100095 6.779756 0.164563 2.019112 0.999752 29.292799 83.280937 0.639878 0.411707 -1.069051 -0.004446 0.010471 0.002026 0.011555 -0.003000 0.011378 -0.006902 -0.058703 -0.036093 -0.030407 -0.006308 0.036715 10.815820 8.326710 0.344816 5.525395 9.519140 0.687256 14.601608 -0.000003 27 C 3.060765 1.742276 5.819279 0.659375 23.033854 0.23681344E+03 0.48578320E+04 7.631321 5.539309 -0.202595 2.002439 0.999182 21.911305 61.901232 0.614517 0.485888 -1.008160 -0.015818 0.065415 -0.004941 0.067482 0.043853 -0.042805 -0.014888 0.052700 0.369519 -0.113051 -0.023877 0.136928 9.695787 8.123892 -2.609154 1.603923 15.552140 0.244024 5.411329 -0.000002 28 C 5.390515 -1.172358 6.647143 0.090100 36.549493 0.40004499E+03 0.91661279E+04 9.652795 6.706300 -0.082749 1.991104 0.999270 26.095937 72.879066 0.634075 0.421588 -1.066170 0.008161 0.014411 0.007104 0.018020 -0.018166 0.011233 0.001828 -0.007679 -0.036839 -0.022572 -0.003040 0.025612 12.454043 11.516990 -4.892001 3.155856 19.073405 -0.045362 6.771734 -0.000002 29 C 4.848493 0.139041 6.532339 -0.164515 40.272003 0.47076750E+03 0.11351986E+05 10.417388 7.365476 -0.128089 1.924020 0.999180 30.726202 91.070426 0.587779 0.432142 -1.048644 -0.007788 -0.015926 0.012627 0.021765 0.017597 -0.011830 0.021392 0.014912 0.090136 -0.042346 0.003998 0.038348 13.358743 11.908752 -5.465850 2.977078 20.865822 0.040924 7.301656 -0.000005 30 C 3.644564 0.343659 5.904745 -0.024692 39.644302 0.43534927E+03 0.10141281E+05 10.053003 6.878447 0.115061 2.042957 0.999331 27.010886 74.922215 0.645174 0.407544 -1.080212 0.005333 -0.052245 0.002928 0.052598 0.006264 0.007509 0.006065 0.006517 0.012304 -0.009346 -0.004821 0.014167 13.517047 10.793575 -4.443608 2.593567 22.832957 0.812712 6.924608 -0.000002 31 C 2.932030 -0.740193 5.333276 -0.108396 34.714468 0.41290046E+03 0.95795629E+04 9.247144 6.782734 0.017780 1.976402 0.999648 29.053641 82.878041 0.631845 0.417826 -1.063679 0.017400 0.012143 0.013558 0.025180 0.000729 0.021352 0.005347 0.032433 -0.002489 -0.019668 -0.011575 0.031244 11.264119 9.103893 -2.149076 2.058608 18.333093 1.549597 6.355373 -0.000004 32 C 6.587642 -1.438823 7.341068 -0.139706 35.400121 0.41494332E+03 0.96372070E+04 9.325396 6.773065 0.191334 2.032753 0.999792 29.127045 83.085537 0.636108 0.414584 -1.065933 -0.013246 -0.009764 -0.002578 0.016657 0.013275 0.012157 0.018046 -0.017986 -0.032284 -0.022004 -0.010311 0.032315 11.267165 10.478818 -3.342712 2.833273 16.465345 0.807111 6.857332 -0.000002 33 C 4.049414 4.860993 3.844653 0.679819 22.385282 0.23134159E+03 0.47171498E+04 7.497517 5.483763 -0.189925 2.012482 0.998998 21.544455 60.649343 0.616233 0.487455 -1.007516 -0.013633 -0.015720 0.073968 0.076839 -0.039558 0.002202 0.051521 -0.126816 -0.243678 -0.096753 -0.030186 0.126939 9.448291 8.163502 1.324291 -1.209293 5.252241 -2.677926 14.929131 -0.000002 34 C 3.705914 5.740766 0.165828 0.087060 35.860073 0.39383462E+03 0.89921603E+04 9.520700 6.653878 -0.078045 1.993150 0.999313 26.037587 72.682252 0.636340 0.421567 -1.065761 -0.015023 -0.007320 0.005593 0.017623 -0.000773 0.007227 -0.007764 0.007850 0.060853 -0.015812 -0.007892 0.023704 12.103626 10.568851 0.955957 0.202164 5.616022 -3.649018 20.126005 0.000000 35 C 3.422325 5.349343 1.487348 -0.147391 37.737358 0.43828331E+03 0.10358299E+05 9.891829 7.055804 0.026815 1.979045 0.999618 29.795058 86.792408 0.608420 0.425960 -1.054778 0.011072 0.003957 -0.005688 0.013061 0.009505 -0.015573 0.014254 -0.015191 -0.115772 -0.046661 0.014516 0.032145 12.486568 10.314307 0.693228 -0.063805 5.915347 -3.879433 21.230051 -0.000003 36 C 4.384747 5.283562 2.442771 -0.028291 39.404959 0.42550984E+03 0.98528808E+04 9.990565 6.783070 0.106180 2.040873 0.999307 26.858407 74.209857 0.652346 0.405485 -1.081878 0.023612 0.017541 -0.042380 0.051588 0.007608 0.005565 0.007601 0.009455 -0.032484 -0.014731 -0.002338 0.017069 13.418180 11.426760 1.620858 -2.249997 6.401031 -4.654879 22.426748 -0.000002 37 C 5.712182 5.670767 2.108564 -0.113891 34.937340 0.42691697E+03 0.10022260E+05 9.363820 6.944149 -0.008000 1.964359 0.999635 29.642628 86.021670 0.615968 0.423571 -1.056405 -0.026956 0.000562 -0.003488 0.027187 0.004967 0.018726 0.006664 0.040756 -0.011995 -0.021189 -0.011995 0.033184 11.194587 11.495443 1.737006 -2.512798 5.760059 -3.218952 16.328259 -0.000002 38 C 0.628697 2.377371 11.908986 -0.142873 35.802448 0.42803619E+03 0.10043080E+05 9.460974 6.916931 0.144436 2.015934 0.999750 29.563047 85.432577 0.622791 0.419158 -1.060444 0.018280 0.004176 -0.000717 0.018764 0.012411 -0.007438 -0.002514 0.039794 -0.034758 -0.017686 -0.013012 0.030698 11.301955 11.345033 1.044119 -0.101112 5.513283 -2.936350 17.047548 -0.000001 39 C 6.618284 3.369970 9.211095 0.596297 24.555445 0.25831396E+03 0.54029570E+04 7.880352 5.730785 -0.200774 1.980362 0.999324 22.939253 64.954178 0.614202 0.476773 -1.015252 -0.031205 0.010464 -0.023310 0.040331 0.006385 -0.079171 0.038010 0.097193 -0.215526 -0.118306 0.000085 0.118221 9.866459 7.705254 -0.781141 4.926157 8.790783 -1.379644 13.103342 -0.000001 40 C -3.852036 3.208966 12.666691 0.080811 35.973862 0.40831324E+03 0.94067126E+04 9.555376 6.777197 -0.100545 1.980749 0.999304 26.343569 73.852581 0.630266 0.421831 -1.065658 0.001518 0.013422 -0.001168 0.013558 -0.000101 0.021451 -0.000155 -0.009577 0.061545 -0.025128 -0.005470 0.030598 12.213938 9.928449 0.276296 7.522798 9.221776 0.698330 17.491589 -0.000001 41 C 7.651407 3.678288 11.484211 -0.166103 37.164675 0.44175671E+03 0.10444042E+05 9.747961 7.047744 0.053443 1.981085 0.999649 30.009274 86.969241 0.614430 0.421646 -1.059184 0.000154 -0.007739 0.005061 0.009248 -0.004977 -0.016701 -0.010070 -0.026369 -0.099049 -0.041290 0.009790 0.031500 12.271217 10.142513 -0.085424 7.420124 8.923356 0.143460 17.747781 -0.000002 42 C 7.222134 2.817906 10.519859 -0.012630 37.584978 0.42941600E+03 0.99883682E+04 9.751848 6.880461 0.082214 2.036673 0.999276 26.940877 75.152715 0.636945 0.413417 -1.074248 0.007365 -0.026357 0.030211 0.040763 0.003707 0.004085 0.009798 -0.015162 -0.033918 -0.015286 -0.002581 0.017867 12.636048 9.704763 -1.012602 7.269316 10.219119 -1.287209 17.984263 -0.000001 43 C 7.350933 1.453961 10.715026 -0.113438 33.261956 0.42333246E+03 0.99119609E+04 9.046519 6.919215 0.011732 1.972174 0.999685 29.448641 85.199487 0.616829 0.424095 -1.056635 -0.002812 0.024684 0.013039 0.028058 0.012105 0.010604 0.018415 -0.008701 0.001634 -0.016207 -0.012396 0.028602 10.504959 7.743841 -0.863488 4.784823 10.102141 -0.661818 13.668896 -0.000002 44 C -1.264004 7.520188 0.900572 -0.148469 34.287191 0.41866647E+03 0.97339260E+04 9.100048 6.779722 0.164573 2.019117 0.999752 29.292694 83.280493 0.639881 0.411706 -1.069052 0.004447 -0.010472 -0.002025 0.011556 -0.003000 0.011378 -0.006902 -0.058702 -0.036092 -0.030407 -0.006308 0.036714 10.815762 8.326663 0.344813 5.525360 9.519100 0.687249 14.601523 -0.000003 45 C 3.567697 6.713247 6.936704 0.659375 23.033858 0.23681350E+03 0.48578339E+04 7.631322 5.539311 -0.202596 2.002438 0.999182 21.911312 61.901265 0.614517 0.485888 -1.008160 0.015818 -0.065415 0.004941 0.067482 0.043853 -0.042805 -0.014889 0.052700 0.369519 -0.113051 -0.023877 0.136928 9.695788 8.123895 -2.609156 1.603924 15.552139 0.244023 5.411329 -0.000002 46 C 1.237947 9.627881 6.108840 0.090100 36.549558 0.40004579E+03 0.91661506E+04 9.652807 6.706307 -0.082750 1.991104 0.999270 26.095958 72.879140 0.634075 0.421588 -1.066170 -0.008161 -0.014411 -0.007103 0.018020 -0.018167 0.011233 0.001828 -0.007679 -0.036840 -0.022573 -0.003040 0.025613 12.454060 11.517006 -4.892010 3.155861 19.073434 -0.045362 6.771742 -0.000002 47 C 1.779969 8.316482 6.223644 -0.164515 40.272047 0.47076814E+03 0.11352006E+05 10.417399 7.365483 -0.128093 1.924018 0.999180 30.726229 91.070562 0.587779 0.432142 -1.048643 0.007788 0.015926 -0.012627 0.021765 0.017598 -0.011830 0.021392 0.014911 0.090136 -0.042346 0.003998 0.038348 13.358757 11.908759 -5.465855 2.977078 20.865849 0.040926 7.301662 -0.000005 48 C 2.983898 8.111864 6.851238 -0.024693 39.644414 0.43535065E+03 0.10141322E+05 10.053025 6.878460 0.115057 2.042955 0.999331 27.010926 74.922379 0.645173 0.407544 -1.080212 -0.005333 0.052244 -0.002928 0.052598 0.006264 0.007509 0.006066 0.006517 0.012304 -0.009346 -0.004821 0.014167 13.517079 10.793598 -4.443623 2.593572 22.833020 0.812713 6.924621 -0.000002 49 C 3.696432 9.195716 7.422707 -0.108383 34.714090 0.41289511E+03 0.95794049E+04 9.247064 6.782678 0.017796 1.976409 0.999648 29.053470 82.877330 0.631849 0.417825 -1.063680 -0.017401 -0.012143 -0.013558 0.025180 0.000728 0.021352 0.005347 0.032432 -0.002491 -0.019669 -0.011575 0.031244 11.264015 9.103828 -2.149057 2.058598 18.332894 1.549575 6.355322 -0.000003 50 C 0.040820 9.894346 5.414915 -0.139693 35.399768 0.41493827E+03 0.96370575E+04 9.325322 6.773012 0.191350 2.032760 0.999792 29.126882 83.084852 0.636112 0.414583 -1.065934 0.013246 0.009765 0.002579 0.016657 0.013275 0.012157 0.018046 -0.017986 -0.032285 -0.022005 -0.010310 0.032315 11.267072 10.478729 -3.342668 2.833251 16.465206 0.807112 6.857280 -0.000002 51 C 2.579048 3.594530 8.911330 0.679819 22.385283 0.23134163E+03 0.47171510E+04 7.497518 5.483764 -0.189926 2.012481 0.998998 21.544461 60.649373 0.616233 0.487456 -1.007516 0.013633 0.015720 -0.073968 0.076839 -0.039559 0.002202 0.051521 -0.126816 -0.243678 -0.096753 -0.030186 0.126939 9.448292 8.163502 1.324290 -1.209291 5.252241 -2.677926 14.929132 -0.000002 52 C 2.922548 2.714757 12.590155 0.087060 35.860131 0.39383535E+03 0.89921808E+04 9.520711 6.653884 -0.078045 1.993149 0.999313 26.037606 72.682316 0.636339 0.421567 -1.065761 0.015023 0.007320 -0.005593 0.017623 -0.000773 0.007227 -0.007764 0.007850 0.060854 -0.015812 -0.007892 0.023705 12.103641 10.568863 0.955959 0.202165 5.616027 -3.649023 20.126032 -0.000000 53 C 3.206137 3.106180 11.268635 -0.147391 37.737391 0.43828383E+03 0.10358316E+05 9.891837 7.055809 0.026812 1.979044 0.999618 29.795081 86.792518 0.608419 0.425961 -1.054778 -0.011072 -0.003957 0.005688 0.013061 0.009505 -0.015573 0.014254 -0.015191 -0.115772 -0.046662 0.014516 0.032146 12.486577 10.314313 0.693230 -0.063811 5.915351 -3.879437 21.230067 -0.000002 54 C 2.243715 3.171961 10.313212 -0.028292 39.405059 0.42551106E+03 0.98529166E+04 9.990584 6.783082 0.106178 2.040871 0.999307 26.858443 74.209996 0.652345 0.405485 -1.081878 -0.023612 -0.017541 0.042380 0.051588 0.007608 0.005564 0.007601 0.009455 -0.032484 -0.014731 -0.002338 0.017069 13.418207 11.426779 1.620862 -2.250003 6.401042 -4.654890 22.426799 -0.000002 55 C 0.916280 2.784756 10.647419 -0.113878 34.936946 0.42691117E+03 0.10022087E+05 9.363736 6.944089 -0.007985 1.964366 0.999635 29.642446 86.020899 0.615972 0.423569 -1.056406 0.026956 -0.000562 0.003488 0.027187 0.004968 0.018726 0.006663 0.040757 -0.011993 -0.021189 -0.011995 0.033183 11.194479 11.495337 1.736984 -2.512746 5.760007 -3.218914 16.328094 -0.000003 56 C 5.999765 6.078152 0.846997 -0.142860 35.802086 0.42803083E+03 0.10042919E+05 9.460897 6.916875 0.144451 2.015940 0.999750 29.562879 85.431863 0.622795 0.419156 -1.060445 -0.018280 -0.004177 0.000717 0.018765 0.012411 -0.007438 -0.002514 0.039794 -0.034757 -0.017686 -0.013012 0.030698 11.301860 11.344955 1.044116 -0.101119 5.513242 -2.936322 17.047384 -0.000001 57 O 0.079814 3.858572 3.717093 -0.646659 33.275154 0.50900338E+03 0.12095555E+05 8.160739 6.929476 0.424354 2.151993 0.998250 29.021155 76.371731 0.728601 0.353762 -1.140763 0.000583 -0.009477 -0.108715 0.109129 -0.021352 -0.037922 -0.003513 -0.038390 -0.258548 -0.098577 0.025681 0.072896 9.124483 7.460104 -1.176477 2.084996 11.501096 -2.680926 8.412248 -0.000005 58 O 0.442978 5.908169 4.353617 -0.658808 38.331048 0.56311779E+03 0.13721126E+05 9.085096 7.353931 0.469691 2.169246 0.998021 29.231443 77.845879 0.697982 0.360140 -1.135899 0.004700 0.058683 -0.095841 0.112478 0.027364 -0.011305 0.062681 0.062973 -0.123881 -0.095140 0.030624 0.064516 10.742567 8.787080 1.248794 4.485666 9.780147 3.324406 13.660473 0.000001 59 O 1.908611 1.865344 5.375371 -0.608807 31.384285 0.47782405E+03 0.11162832E+05 7.857774 6.717879 0.476888 2.194717 0.997898 27.838794 72.346836 0.740239 0.354183 -1.141831 0.030200 -0.071852 -0.042749 0.088894 0.005665 0.005338 -0.019638 0.105759 0.195398 -0.088330 0.020239 0.068092 8.815862 10.467337 -2.624123 2.421531 9.456903 -1.064900 6.523345 -0.000002 60 O 3.747036 2.711240 6.238951 -0.756950 52.177136 0.84532493E+03 0.22835558E+05 11.254804 9.152642 -0.114235 1.939123 0.998030 32.595232 91.874797 0.610123 0.371621 -1.125230 -0.038765 -0.100156 -0.008952 0.107768 0.046304 -0.037432 -0.008782 -0.015374 0.308559 -0.101061 -0.012362 0.113423 13.562699 8.900955 2.170509 1.526983 21.376203 2.792027 10.410937 0.000000 61 O 2.891477 4.416420 4.047473 -0.638080 39.551787 0.62949596E+03 0.15768587E+05 9.332731 7.871231 0.037939 2.043392 0.996377 29.123151 78.584593 0.662495 0.369083 -1.129187 0.044754 0.002005 -0.061735 0.076277 -0.014284 0.008194 0.030483 -0.057433 -0.256501 -0.092296 0.012698 0.079598 10.697111 13.043809 2.169872 -3.533557 7.569633 -2.607385 11.477891 -0.000002 62 O 4.957560 4.978594 4.701855 -0.711242 40.476913 0.62883366E+03 0.15753988E+05 9.426665 7.782693 0.288768 2.093800 0.998139 30.370487 82.059872 0.676856 0.361206 -1.134851 -0.054983 0.046657 -0.085431 0.111797 -0.023939 0.022948 0.040571 -0.091794 -0.083896 -0.069099 -0.008553 0.077652 11.238650 8.750423 -0.176467 2.953866 6.694835 -1.834256 18.270693 -0.000000 63 O 6.548648 4.596951 9.038890 -0.646659 33.275116 0.50900268E+03 0.12095534E+05 8.160731 6.929470 0.424356 2.151994 0.998250 29.021145 76.371680 0.728601 0.353762 -1.140763 -0.000583 0.009477 0.108715 0.109129 -0.021352 -0.037922 -0.003513 -0.038390 -0.258547 -0.098577 0.025681 0.072896 9.124473 7.460096 -1.176475 2.084993 11.501085 -2.680923 8.412240 -0.000005 64 O 6.185484 2.547354 8.402366 -0.658808 38.331050 0.56311786E+03 0.13721128E+05 9.085096 7.353931 0.469691 2.169246 0.998021 29.231446 77.845887 0.697982 0.360140 -1.135899 -0.004700 -0.058683 0.095841 0.112477 0.027364 -0.011305 0.062681 0.062973 -0.123881 -0.095140 0.030624 0.064516 10.742566 8.787080 1.248794 4.485666 9.780147 3.324406 13.660473 0.000001 65 O 4.719851 6.590179 7.380612 -0.608807 31.384306 0.47782444E+03 0.11162844E+05 7.857778 6.717882 0.476887 2.194716 0.997898 27.838803 72.346873 0.740239 0.354183 -1.141831 -0.030200 0.071852 0.042749 0.088894 0.005665 0.005338 -0.019638 0.105760 0.195398 -0.088331 0.020239 0.068092 8.815866 10.467343 -2.624125 2.421533 9.456906 -1.064901 6.523349 -0.000002 66 O 2.881426 5.744283 6.517032 -0.756950 52.177133 0.84532486E+03 0.22835556E+05 11.254803 9.152641 -0.114235 1.939123 0.998030 32.595229 91.874789 0.610123 0.371621 -1.125230 0.038765 0.100156 0.008952 0.107768 0.046304 -0.037432 -0.008782 -0.015374 0.308560 -0.101061 -0.012362 0.113423 13.562698 8.900955 2.170507 1.526982 21.376204 2.792025 10.410936 0.000000 67 O 3.736985 4.039103 8.708510 -0.638080 39.551782 0.62949587E+03 0.15768585E+05 9.332731 7.871231 0.037939 2.043392 0.996377 29.123146 78.584582 0.662495 0.369083 -1.129187 -0.044754 -0.002005 0.061735 0.076277 -0.014284 0.008194 0.030483 -0.057433 -0.256501 -0.092296 0.012698 0.079598 10.697111 13.043808 2.169872 -3.533557 7.569633 -2.607386 11.477891 -0.000002 68 O 1.670902 3.476929 8.054128 -0.711243 40.476964 0.62883461E+03 0.15754019E+05 9.426675 7.782701 0.288766 2.093799 0.998139 30.370502 82.059945 0.676855 0.361206 -1.134850 0.054983 -0.046657 0.085431 0.111797 -0.023939 0.022948 0.040571 -0.091794 -0.083897 -0.069099 -0.008553 0.077652 11.238662 8.750431 -0.176467 2.953871 6.694841 -1.834258 18.270714 -0.000000 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -0.000108 The total net atomic charge of the unit cell is 0.000003 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= 221106 The rms potential error without charges in kcal/mol is= 6.82314 The rms potential error with partial charges in kcal/mol is= 1.78899 The RRMSE value at monopole order= 0.26219 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.79026 The RRMSE value at monopole order with cloud penetration is= 0.26238 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.41779 The RRMSE value at dipole order= 0.06123 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.40501 The RRMSE value at dipole order with cloud penetration= 0.05936 ****************************************************** 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.