176 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 10.557300 0.000000 0.000000 }, { 0.000000 14.479400 0.000000 }, { 0.000000 -6.939809 22.259266 }] Tb 0.507278 0.823477 17.138967 2.040874 Tb 0.507278 -3.993490 16.249932 2.040875 Tb 10.050022 6.716114 5.120299 2.040874 Tb 10.050022 11.533081 6.009334 2.040873 P 8.865282 2.572473 19.543190 0.879233 P 8.865282 8.736913 13.845709 0.879233 P 1.692018 4.967118 2.716076 0.879233 P 1.692018 -1.197322 8.413557 0.879234 H 7.423893 4.987084 18.835791 0.106799 H 7.554804 1.252562 17.471298 0.116962 H 9.086668 4.609440 21.542518 0.108238 H 9.311539 11.578509 1.562600 0.125630 H 8.978984 0.621899 21.602618 0.116856 H 5.389502 0.850446 16.856942 0.124452 H 4.094121 2.697695 20.164669 0.119732 H 6.281594 3.121411 20.770121 0.107848 H 0.707339 3.925975 18.960443 0.116806 H 1.318607 6.019567 18.306020 0.126898 H 8.031994 7.102609 18.143528 0.125964 H 9.249251 7.602732 1.636056 0.119016 H 7.423893 6.322303 14.553108 0.106800 H 7.554804 -4.422576 15.917601 0.116962 H 9.086668 6.699947 11.846381 0.108239 H 9.311539 6.670686 9.567033 0.125630 H 8.978984 10.687488 11.786281 0.116856 H 5.389502 -4.020459 16.531957 0.124451 H 4.094121 8.611692 13.224230 0.119732 H 6.281594 8.187976 12.618778 0.107849 H 0.707339 7.383411 14.428456 0.116806 H 1.318607 5.289819 15.082879 0.126898 H 8.031994 4.206778 15.245371 0.125964 H 9.249251 10.646464 9.493577 0.119016 H 3.133407 2.552507 3.423475 0.106800 H 3.002496 6.287029 4.787968 0.116962 H 1.470632 2.930151 0.716748 0.108238 H 1.245761 -4.038918 20.696666 0.125630 H 1.578316 6.917692 0.656648 0.116857 H 5.167798 6.689145 5.402324 0.124451 H 6.463179 4.841896 2.094597 0.119732 H 4.275707 4.418180 1.489145 0.107849 H 9.849961 3.613616 3.298823 0.116805 H 9.238693 1.520024 3.953246 0.126898 H 2.525306 0.436982 4.115738 0.125964 H 1.308049 -0.063141 20.623210 0.119016 H 3.133407 1.217288 7.706158 0.106799 H 3.002496 11.962167 6.341665 0.116962 H 1.470632 0.839644 10.412885 0.108238 H 1.245761 0.868905 12.692233 0.125630 H 1.578316 -3.147897 10.472985 0.116856 H 5.167798 11.560050 5.727309 0.124452 H 6.463179 -1.072101 9.035036 0.119732 H 4.275707 -0.648385 9.640488 0.107848 H 9.849961 0.156180 7.830810 0.116806 H 9.238693 2.249772 7.176387 0.126898 H 2.525306 3.332813 7.013895 0.125965 H 1.308049 -3.106873 12.765689 0.119016 H 7.728999 -1.585007 16.694450 0.024286 H 2.828301 9.124598 5.564817 0.024289 C 9.273532 4.223617 18.967121 -0.141201 C 8.323375 5.189684 18.720043 -0.095064 C 7.157849 2.243512 19.178584 -0.144135 C 6.861189 1.552364 18.014424 -0.070051 C 9.031770 2.612747 21.328829 -0.130652 C 9.121507 3.807787 22.009962 -0.099772 C 9.260864 10.763113 1.117415 -0.087969 C 9.063442 1.437235 22.043351 -0.078559 C 5.564753 1.305639 17.649372 -0.091791 C 4.498466 1.727710 18.455157 0.004501 C 4.786680 2.406521 19.617091 -0.096951 C 6.103175 2.663381 19.982143 -0.096283 C 3.097512 1.432125 18.009972 0.565876 C 0.050675 4.563745 18.795724 -0.083880 C 0.418069 5.808614 18.392831 -0.083872 C 10.016766 6.760475 18.112365 -0.001815 C 8.684435 6.458927 18.299343 -0.097314 C 10.395773 8.121641 17.582594 0.561058 C 9.218634 8.400675 1.161934 -0.091764 C 9.327375 9.599244 1.836389 -0.015178 C 9.505793 9.649744 3.327760 0.671431 C 9.273532 7.085770 14.421778 -0.141201 C 8.323375 6.119703 14.668856 -0.095064 C 7.157849 9.065875 14.210315 -0.144136 C 6.861189 -4.722377 15.374475 -0.070051 C 9.031770 8.696639 12.060070 -0.130652 C 9.121507 7.501600 11.378937 -0.099773 C 9.260864 7.486082 10.012218 -0.087968 C 9.063442 9.872152 11.345548 -0.078560 C 5.564753 -4.475653 15.739527 -0.091791 C 4.498466 9.581676 14.933742 0.004501 C 4.786680 8.902865 13.771808 -0.096951 C 6.103175 8.646006 13.406756 -0.096284 C 3.097512 -4.602138 15.378927 0.565874 C 0.050675 6.745641 14.593175 -0.083880 C 0.418069 5.500773 14.996068 -0.083872 C 10.016766 4.548911 15.276534 -0.001815 C 8.684435 4.850460 15.089556 -0.097314 C 10.395773 3.187745 15.806305 0.561061 C 9.218634 9.848521 9.967699 -0.091764 C 9.327375 8.649951 9.293244 -0.015178 C 9.505793 8.599452 7.801873 0.671431 C 1.283768 3.315974 3.292145 -0.141201 C 2.233925 2.349907 3.539223 -0.095065 C 3.399451 5.296079 3.080682 -0.144135 C 3.696111 5.987227 4.244842 -0.070051 C 1.525530 4.926844 0.930437 -0.130652 C 1.435793 3.731804 0.249304 -0.099773 C 1.296436 -3.223522 21.141851 -0.087968 C 1.493858 6.102356 0.215915 -0.078559 C 4.992547 6.233952 4.609894 -0.091792 C 6.058834 5.811881 3.804109 0.004501 C 5.770620 5.133070 2.642175 -0.096951 C 4.454125 4.876210 2.277123 -0.096284 C 7.459788 6.107466 4.249294 0.565873 C 10.506625 2.975846 3.463542 -0.083880 C 10.139231 1.730977 3.866435 -0.083872 C 0.540534 0.779116 4.146901 -0.001815 C 1.872865 1.080664 3.959923 -0.097314 C 0.161527 -0.582050 4.676672 0.561056 C 1.338666 -0.861084 21.097332 -0.091764 C 1.229925 -2.059653 20.422877 -0.015178 C 1.051507 -2.110153 18.931506 0.671431 C 1.283768 0.453821 7.837488 -0.141201 C 2.233925 1.419888 7.590410 -0.095064 C 3.399451 -1.526284 8.048951 -0.144136 C 3.696111 12.261968 6.884791 -0.070050 C 1.525530 -1.157048 10.199196 -0.130653 C 1.435793 0.037991 10.880329 -0.099772 C 1.296436 0.053509 12.247048 -0.087969 C 1.493858 -2.332561 10.913718 -0.078559 C 4.992547 12.015244 6.519739 -0.091792 C 6.058834 -2.042085 7.325524 0.004503 C 5.770620 -1.363274 8.487458 -0.096951 C 4.454125 -1.106415 8.852510 -0.096283 C 7.459788 12.141729 6.880339 0.565876 C 10.506625 0.793950 7.666091 -0.083880 C 10.139231 2.038818 7.263198 -0.083872 C 0.540534 2.990680 6.982732 -0.001815 C 1.872865 2.689131 7.169710 -0.097314 C 0.161527 4.351846 6.452961 0.561056 C 1.338666 -2.308930 12.291567 -0.091764 C 1.229925 -1.110360 12.966022 -0.015178 C 1.051507 -1.059861 14.457393 0.671430 C 8.659097 -1.585007 16.694450 0.583544 C 1.898203 9.124598 5.564817 0.583543 O 9.763391 1.538587 18.931728 -0.751706 O 2.139965 1.835343 18.727611 -0.578403 O 2.906425 0.786469 16.955328 -0.565611 O 1.048340 8.350397 17.317932 -0.582823 O 9.519517 8.979431 17.348427 -0.590712 O 9.512127 8.584533 3.948571 -0.661203 O 9.615589 10.774779 3.847959 -0.627406 O 9.155291 -0.487137 16.735184 -0.577969 O 9.763391 9.770800 14.457171 -0.751707 O 2.139965 9.474043 14.661288 -0.578403 O 2.906425 -3.956483 16.433571 -0.565610 O 1.048340 2.958989 16.070967 -0.582826 O 9.519517 2.329955 16.040472 -0.590714 O 9.512127 9.664663 7.181062 -0.661202 O 9.615589 7.474416 7.281674 -0.627406 O 9.155291 -2.682877 16.653715 -0.577971 O 0.793909 6.001004 3.327538 -0.751707 O 8.417335 5.704248 3.531655 -0.578400 O 7.650875 6.753122 5.303938 -0.565610 O 9.508960 -0.810806 4.941334 -0.582821 O 1.037783 -1.439840 4.910839 -0.590710 O 1.045173 -1.044942 18.310695 -0.661204 O 0.941711 -3.235188 18.411307 -0.627407 O 1.402009 8.026728 5.524082 -0.577973 O 0.793909 -2.231209 7.802095 -0.751707 O 8.417335 -1.934452 7.597978 -0.578403 O 7.650875 11.496074 5.825695 -0.565613 O 9.508960 4.580602 6.188299 -0.582822 O 1.037783 5.209636 6.218794 -0.590710 O 1.045173 -2.125072 15.078204 -0.661204 O 0.941711 0.065175 14.977592 -0.627406 O 1.402009 10.222468 5.605551 -0.577972 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 0.507278 0.823477 17.138967 2.040874 162.723907 0.35891837E+04 0.12597043E+06 19.277083 15.850535 2.478796 2.510606 0.999778 74.429248 172.649026 0.664829 0.262496 -1.356105 -0.012994 -0.018663 0.012058 0.025740 -0.020817 -0.028930 -0.021442 0.003344 0.140134 -0.056469 -0.003035 0.059504 23.692863 21.128125 -2.736396 0.653998 28.237808 -0.035988 21.712654 0.004017 2 Tb 0.507278 -3.993490 16.249932 2.040875 162.723407 0.35891704E+04 0.12596985E+06 19.277041 15.850503 2.478791 2.510605 0.999778 74.429165 172.648723 0.664829 0.262496 -1.356105 -0.012993 0.018661 -0.012058 0.025738 0.020816 0.028930 -0.021442 0.003346 0.140135 -0.056468 -0.003036 0.059504 23.692805 21.128072 2.736383 -0.653996 28.237737 -0.035986 21.712607 0.004015 3 Tb 10.050022 6.716114 5.120299 2.040874 162.723547 0.35891747E+04 0.12597004E+06 19.277061 15.850521 2.478786 2.510604 0.999778 74.429131 172.648715 0.664829 0.262497 -1.356105 0.012993 0.018661 -0.012057 0.025738 -0.020815 -0.028930 -0.021442 0.003344 0.140135 -0.056467 -0.003037 0.059504 23.692828 21.128097 -2.736389 0.653993 28.237762 -0.035984 21.712625 0.004017 4 Tb 10.050022 11.533081 6.009334 2.040873 162.723857 0.35891827E+04 0.12597040E+06 19.277085 15.850538 2.478790 2.510605 0.999778 74.429193 172.648922 0.664828 0.262497 -1.356105 0.012995 -0.018662 0.012057 0.025739 0.020816 0.028930 -0.021443 0.003344 0.140135 -0.056468 -0.003036 0.059504 23.692861 21.128134 2.736386 -0.653996 28.237791 -0.035976 21.712658 0.004015 5 P 8.865282 2.572473 19.543190 0.879233 107.395188 0.18401638E+04 0.60493653E+05 17.797310 13.290795 0.025367 1.797963 0.998435 54.069068 169.145509 0.517578 0.359979 -1.132113 0.075531 -0.093219 -0.049455 0.129771 -0.016302 0.016668 0.006874 -0.022164 -0.080463 -0.037265 0.004085 0.033180 22.730607 22.346116 1.489402 -0.397791 20.618770 -1.888745 25.226934 0.000098 6 P 8.865282 8.736913 13.845709 0.879233 107.395220 0.18401642E+04 0.60493666E+05 17.797314 13.290796 0.025367 1.797963 0.998435 54.069068 169.145510 0.517578 0.359979 -1.132113 0.075531 0.093219 0.049455 0.129771 0.016302 -0.016668 0.006874 -0.022164 -0.080463 -0.037266 0.004085 0.033180 22.730613 22.346110 -1.489411 0.397791 20.618798 -1.888755 25.226933 0.000099 7 P 1.692018 4.967118 2.716076 0.879233 107.395203 0.18401640E+04 0.60493661E+05 17.797312 13.290796 0.025367 1.797963 0.998435 54.069076 169.145547 0.517578 0.359979 -1.132113 -0.075531 0.093219 0.049455 0.129771 -0.016302 0.016668 0.006874 -0.022164 -0.080463 -0.037265 0.004085 0.033180 22.730609 22.346113 1.489401 -0.397792 20.618774 -1.888746 25.226939 0.000099 8 P 1.692018 -1.197322 8.413557 0.879234 107.395221 0.18401641E+04 0.60493662E+05 17.797313 13.290796 0.025367 1.797963 0.998435 54.069072 169.145525 0.517578 0.359979 -1.132113 -0.075531 -0.093219 -0.049455 0.129771 0.016302 -0.016668 0.006874 -0.022164 -0.080463 -0.037265 0.004085 0.033180 22.730613 22.346116 -1.489411 0.397794 20.618788 -1.888749 25.226936 0.000099 9 H 7.423893 4.987084 18.835791 0.106799 1.126193 0.82163198E+01 0.80127201E+02 1.699376 1.608541 -0.947377 2.420060 0.998802 3.348274 8.944847 0.531845 1.180914 -0.733011 -0.038929 -0.001645 0.000824 0.038973 -0.006063 0.001996 -0.004196 0.015586 -0.035607 -0.013397 -0.002795 0.016192 1.737302 2.222115 0.328585 -0.162115 1.604714 -0.139811 1.385076 0.000021 10 H 7.554804 1.252562 17.471298 0.116962 1.068256 0.74493011E+01 0.72422350E+02 1.762610 1.618932 -1.343346 2.240802 0.994539 3.730160 10.670090 0.477503 1.319389 -0.697874 0.025800 -0.011796 -0.027465 0.039486 0.002387 -0.000441 0.008326 0.008541 0.031375 -0.012994 -0.000493 0.013487 1.855967 2.281972 -0.253117 -0.457227 1.585062 0.224889 1.700868 0.000290 11 H 9.086668 4.609440 21.542518 0.108238 1.156253 0.82870853E+01 0.81006855E+02 1.730137 1.614279 -0.977161 2.406233 0.998633 3.371623 9.023628 0.531373 1.179198 -0.733132 0.001023 0.038158 -0.011400 0.039837 0.001848 0.001574 0.000219 -0.034576 -0.012963 -0.015445 -0.004106 0.019551 1.792606 1.317682 -0.003792 0.031331 2.043598 -0.516639 2.016538 0.000052 12 H 9.311539 11.578509 1.562600 0.125630 1.046281 0.73301976E+01 0.69164974E+02 1.594612 1.501184 -0.856335 2.480506 0.999444 3.121268 8.083035 0.563057 1.152878 -0.740732 0.001447 0.035706 0.018460 0.040222 0.000232 0.000432 0.002357 -0.031172 -0.005994 -0.014603 -0.002279 0.016882 1.632014 1.226664 0.056195 0.062855 1.924904 0.384684 1.744475 0.000107 13 H 8.978984 0.621899 21.602618 0.116856 1.135081 0.84712349E+01 0.83407204E+02 1.734683 1.657071 -0.833355 2.489736 0.999258 3.279722 8.859304 0.511779 1.215533 -0.726334 -0.003800 -0.036887 -0.017962 0.041204 0.005668 0.002787 0.003044 -0.032377 0.014106 -0.019711 0.003821 0.015890 1.757976 1.424096 -0.008943 0.044912 2.051717 0.343479 1.798114 0.000000 14 H 5.389502 0.850446 16.856942 0.124452 1.100069 0.79735464E+01 0.76758503E+02 1.644890 1.564268 -0.874034 2.470908 0.999257 3.169396 8.263596 0.552878 1.150806 -0.741798 -0.005493 -0.018808 -0.036613 0.041526 -0.000548 -0.004140 0.012290 0.009186 0.028847 -0.015550 -0.001031 0.016581 1.666394 1.616941 0.110247 0.174396 1.521482 0.372722 1.860760 0.000260 15 H 4.094121 2.697695 20.164669 0.119732 1.079857 0.76445999E+01 0.72427796E+02 1.586024 1.500414 -0.870347 2.467143 0.999230 3.118860 7.925910 0.585406 1.104330 -0.753549 -0.029442 0.013200 0.024634 0.040595 -0.002849 -0.005430 0.012813 0.012241 0.019644 -0.016515 0.000082 0.016433 1.617635 1.989064 -0.137073 -0.311079 1.322497 0.133458 1.541344 0.000363 16 H 6.281594 3.121411 20.770121 0.107848 1.177176 0.86586010E+01 0.85329843E+02 1.737812 1.642405 -0.932813 2.431100 0.998757 3.331146 8.869324 0.531997 1.168272 -0.736921 0.000105 0.019042 0.035971 0.040700 -0.000280 -0.005945 0.013066 0.010632 0.024265 -0.016729 -0.000213 0.016942 1.771456 1.672634 0.158369 0.263277 1.544679 0.353286 2.097054 0.000020 17 H 0.707339 3.925975 18.960443 0.116806 1.097802 0.78534605E+01 0.77048994E+02 1.779738 1.653385 -1.145362 2.338801 0.996235 3.590713 10.180210 0.478280 1.305323 -0.702632 0.032370 -0.024266 0.007043 0.041064 0.000021 0.001335 -0.010328 0.011485 -0.031611 -0.017041 0.005891 0.011150 1.863863 1.951430 -0.545045 0.097645 2.168518 -0.193371 1.471642 0.000060 18 H 1.318607 6.019567 18.306020 0.126898 1.055870 0.77088049E+01 0.73704051E+02 1.613986 1.550311 -0.809606 2.505523 0.999668 3.120010 8.149574 0.547924 1.169181 -0.737684 0.040065 0.006544 -0.003879 0.040780 -0.002558 0.000793 -0.002879 0.017799 -0.042056 -0.014669 -0.001647 0.016316 1.623476 2.024557 0.211663 -0.053354 1.526527 -0.085437 1.319344 0.000258 19 H 8.031994 7.102609 18.143528 0.125964 1.068428 0.77088424E+01 0.73764096E+02 1.626871 1.549273 -0.861754 2.477454 0.999366 3.166516 8.296272 0.548217 1.167611 -0.737336 -0.029251 0.026984 -0.004791 0.040084 -0.006255 -0.000948 -0.003382 0.012638 -0.045282 -0.015933 -0.000510 0.016443 1.652566 1.691631 -0.364703 0.082979 1.900778 -0.197440 1.365289 0.000228 20 H 9.249251 7.602732 1.636056 0.119016 1.043658 0.74354158E+01 0.72077327E+02 1.724989 1.611272 -1.255266 2.288520 0.994814 3.612150 10.235487 0.482557 1.309374 -0.700915 0.001173 -0.035232 0.018001 0.039582 0.000431 0.001806 0.001463 -0.027568 -0.006870 -0.012946 -0.002119 0.015065 1.789170 1.384389 -0.050095 0.010254 2.083244 -0.472539 1.899878 0.000053 21 H 7.423893 6.322303 14.553108 0.106800 1.126193 0.82163189E+01 0.80127180E+02 1.699374 1.608540 -0.947377 2.420060 0.998802 3.348274 8.944842 0.531846 1.180913 -0.733011 -0.038929 0.001645 -0.000824 0.038973 0.006063 -0.001996 -0.004196 0.015586 -0.035607 -0.013397 -0.002795 0.016192 1.737300 2.222112 -0.328584 0.162115 1.604713 -0.139810 1.385075 0.000021 22 H 7.554804 -4.422576 15.917601 0.116962 1.068254 0.74492867E+01 0.72422176E+02 1.762608 1.618931 -1.343344 2.240803 0.994539 3.730157 10.670080 0.477503 1.319390 -0.697874 0.025800 0.011796 0.027465 0.039486 -0.002387 0.000441 0.008326 0.008541 0.031376 -0.012993 -0.000493 0.013487 1.855966 2.281970 0.253116 0.457226 1.585061 0.224889 1.700867 0.000290 23 H 9.086668 6.699947 11.846381 0.108239 1.156252 0.82870762E+01 0.81006730E+02 1.730134 1.614277 -0.977161 2.406233 0.998633 3.371621 9.023615 0.531374 1.179196 -0.733132 0.001023 -0.038158 0.011400 0.039837 -0.001848 -0.001574 0.000219 -0.034576 -0.012963 -0.015445 -0.004106 0.019551 1.792603 1.317681 0.003792 -0.031331 2.043595 -0.516638 2.016535 0.000052 24 H 9.311539 6.670686 9.567033 0.125630 1.046280 0.73301878E+01 0.69164842E+02 1.594609 1.501181 -0.856335 2.480505 0.999444 3.121266 8.083021 0.563058 1.152876 -0.740732 0.001447 -0.035706 -0.018460 0.040222 -0.000232 -0.000432 0.002357 -0.031172 -0.005994 -0.014603 -0.002279 0.016882 1.632011 1.226662 -0.056195 -0.062855 1.924900 0.384684 1.744472 0.000107 25 H 8.978984 10.687488 11.786281 0.116856 1.135082 0.84712372E+01 0.83407233E+02 1.734683 1.657071 -0.833355 2.489736 0.999258 3.279723 8.859307 0.511779 1.215533 -0.726334 -0.003800 0.036887 0.017962 0.041204 -0.005668 -0.002787 0.003044 -0.032377 0.014106 -0.019711 0.003821 0.015890 1.757976 1.424096 0.008943 -0.044912 2.051716 0.343479 1.798114 -0.000000 26 H 5.389502 -4.020459 16.531957 0.124451 1.100068 0.79735393E+01 0.76758430E+02 1.644891 1.564269 -0.874028 2.470911 0.999257 3.169393 8.263592 0.552877 1.150808 -0.741798 -0.005493 0.018808 0.036613 0.041526 0.000548 0.004139 0.012290 0.009186 0.028846 -0.015551 -0.001030 0.016581 1.666395 1.616942 -0.110248 -0.174397 1.521484 0.372723 1.860761 0.000260 27 H 4.094121 8.611692 13.224230 0.119732 1.079853 0.76445636E+01 0.72427370E+02 1.586021 1.500411 -0.870339 2.467148 0.999230 3.118853 7.925889 0.585406 1.104330 -0.753549 -0.029443 -0.013200 -0.024634 0.040595 0.002849 0.005430 0.012813 0.012242 0.019643 -0.016515 0.000082 0.016433 1.617632 1.989060 0.137072 0.311078 1.322495 0.133457 1.541341 0.000362 28 H 6.281594 8.187976 12.618778 0.107849 1.177174 0.86585770E+01 0.85329530E+02 1.737807 1.642401 -0.932812 2.431100 0.998757 3.331143 8.869306 0.531998 1.168269 -0.736922 0.000105 -0.019042 -0.035971 0.040700 0.000280 0.005945 0.013066 0.010632 0.024265 -0.016729 -0.000213 0.016942 1.771451 1.672630 -0.158369 -0.263275 1.544675 0.353284 2.097048 0.000020 29 H 0.707339 7.383411 14.428456 0.116806 1.097798 0.78534303E+01 0.77048613E+02 1.779734 1.653381 -1.145358 2.338803 0.996235 3.590706 10.180180 0.478281 1.305322 -0.702633 0.032370 0.024266 -0.007043 0.041064 -0.000021 -0.001336 -0.010328 0.011485 -0.031611 -0.017041 0.005891 0.011150 1.863859 1.951424 0.545042 -0.097644 2.168512 -0.193370 1.471639 0.000060 30 H 1.318607 5.289819 15.082879 0.126898 1.055874 0.77088341E+01 0.73704392E+02 1.613988 1.550312 -0.809612 2.505519 0.999668 3.120016 8.149590 0.547924 1.169179 -0.737684 0.040065 -0.006543 0.003879 0.040780 0.002558 -0.000793 -0.002879 0.017799 -0.042056 -0.014669 -0.001648 0.016316 1.623478 2.024559 -0.211664 0.053354 1.526529 -0.085437 1.319345 0.000259 31 H 8.031994 4.206778 15.245371 0.125964 1.068430 0.77088545E+01 0.73764230E+02 1.626871 1.549273 -0.861759 2.477452 0.999366 3.166519 8.296277 0.548217 1.167609 -0.737336 -0.029251 -0.026984 0.004791 0.040084 0.006255 0.000948 -0.003382 0.012638 -0.045281 -0.015933 -0.000510 0.016443 1.652566 1.691631 0.364703 -0.082979 1.900778 -0.197439 1.365289 0.000228 32 H 9.249251 10.646464 9.493577 0.119016 1.043659 0.74354240E+01 0.72077434E+02 1.724991 1.611273 -1.255266 2.288520 0.994814 3.612153 10.235501 0.482557 1.309375 -0.700915 0.001173 0.035232 -0.018001 0.039582 -0.000431 -0.001806 0.001462 -0.027568 -0.006870 -0.012946 -0.002119 0.015065 1.789172 1.384390 0.050095 -0.010254 2.083246 -0.472540 1.899881 0.000053 33 H 3.133407 2.552507 3.423475 0.106800 1.126191 0.82163034E+01 0.80126981E+02 1.699372 1.608538 -0.947377 2.420060 0.998802 3.348271 8.944828 0.531847 1.180912 -0.733011 0.038929 0.001645 -0.000824 0.038973 -0.006063 0.001996 -0.004196 0.015586 -0.035607 -0.013397 -0.002795 0.016192 1.737297 2.222108 0.328583 -0.162114 1.604710 -0.139810 1.385073 0.000020 34 H 3.002496 6.287029 4.787968 0.116962 1.068253 0.74492789E+01 0.72422078E+02 1.762607 1.618930 -1.343344 2.240803 0.994539 3.730154 10.670068 0.477503 1.319390 -0.697874 -0.025800 0.011796 0.027465 0.039486 0.002387 -0.000441 0.008326 0.008541 0.031376 -0.012993 -0.000493 0.013487 1.855964 2.281967 -0.253116 -0.457225 1.585060 0.224889 1.700865 0.000290 35 H 1.470632 2.930151 0.716748 0.108238 1.156254 0.82870907E+01 0.81006923E+02 1.730137 1.614280 -0.977162 2.406233 0.998633 3.371624 9.023632 0.531373 1.179198 -0.733132 -0.001023 -0.038158 0.011400 0.039837 0.001848 0.001574 0.000219 -0.034576 -0.012963 -0.015445 -0.004106 0.019551 1.792607 1.317683 -0.003793 0.031331 2.043599 -0.516640 2.016539 0.000052 36 H 1.245761 -4.038918 20.696666 0.125630 1.046280 0.73301908E+01 0.69164906E+02 1.594612 1.501184 -0.856332 2.480507 0.999444 3.121266 8.083034 0.563056 1.152880 -0.740731 -0.001447 -0.035706 -0.018460 0.040222 0.000232 0.000432 0.002357 -0.031172 -0.005993 -0.014603 -0.002279 0.016882 1.632015 1.226664 0.056195 0.062855 1.924904 0.384685 1.744476 0.000107 37 H 1.578316 6.917692 0.656648 0.116857 1.135081 0.84712326E+01 0.83407172E+02 1.734682 1.657070 -0.833355 2.489736 0.999258 3.279722 8.859302 0.511779 1.215533 -0.726334 0.003800 0.036887 0.017962 0.041204 0.005668 0.002787 0.003044 -0.032377 0.014106 -0.019711 0.003821 0.015890 1.757975 1.424096 -0.008943 0.044912 2.051715 0.343478 1.798113 0.000000 38 H 5.167798 6.689145 5.402324 0.124451 1.100064 0.79734983E+01 0.76757918E+02 1.644885 1.564263 -0.874026 2.470912 0.999257 3.169387 8.263564 0.552879 1.150806 -0.741798 0.005493 0.018808 0.036613 0.041526 -0.000548 -0.004139 0.012290 0.009186 0.028846 -0.015551 -0.001030 0.016581 1.666389 1.616936 0.110247 0.174396 1.521478 0.372721 1.860754 0.000260 39 H 6.463179 4.841896 2.094597 0.119732 1.079853 0.76445623E+01 0.72427345E+02 1.586020 1.500410 -0.870339 2.467147 0.999230 3.118853 7.925885 0.585407 1.104329 -0.753550 0.029443 -0.013200 -0.024634 0.040595 -0.002849 -0.005430 0.012813 0.012242 0.019643 -0.016515 0.000082 0.016433 1.617631 1.989058 -0.137072 -0.311078 1.322494 0.133457 1.541340 0.000363 40 H 4.275707 4.418180 1.489145 0.107849 1.177173 0.86585764E+01 0.85329528E+02 1.737808 1.642401 -0.932812 2.431100 0.998757 3.331143 8.869308 0.531998 1.168270 -0.736922 -0.000105 -0.019042 -0.035971 0.040700 -0.000280 -0.005945 0.013066 0.010631 0.024265 -0.016729 -0.000213 0.016942 1.771451 1.672629 0.158368 0.263275 1.544676 0.353285 2.097048 0.000020 41 H 9.849961 3.613616 3.298823 0.116805 1.097799 0.78534392E+01 0.77048720E+02 1.779735 1.653382 -1.145359 2.338803 0.996235 3.590708 10.180186 0.478281 1.305322 -0.702633 -0.032370 0.024266 -0.007043 0.041064 0.000021 0.001336 -0.010329 0.011485 -0.031611 -0.017041 0.005891 0.011150 1.863860 1.951426 -0.545043 0.097644 2.168513 -0.193370 1.471640 0.000060 42 H 9.238693 1.520024 3.953246 0.126898 1.055867 0.77087715E+01 0.73703627E+02 1.613980 1.550305 -0.809604 2.505524 0.999668 3.120005 8.149546 0.547926 1.169178 -0.737685 -0.040064 -0.006544 0.003879 0.040780 -0.002558 0.000793 -0.002879 0.017799 -0.042056 -0.014669 -0.001647 0.016316 1.623470 2.024548 0.211662 -0.053353 1.526521 -0.085437 1.319339 0.000259 43 H 2.525306 0.436982 4.115738 0.125964 1.068428 0.77088380E+01 0.73764034E+02 1.626870 1.549272 -0.861753 2.477455 0.999366 3.166515 8.296265 0.548217 1.167610 -0.737336 0.029251 -0.026984 0.004791 0.040084 -0.006254 -0.000948 -0.003382 0.012638 -0.045282 -0.015933 -0.000510 0.016443 1.652565 1.691630 -0.364703 0.082979 1.900776 -0.197439 1.365288 0.000227 44 H 1.308049 -0.063141 20.623210 0.119016 1.043658 0.74354169E+01 0.72077349E+02 1.724990 1.611273 -1.255265 2.288521 0.994814 3.612151 10.235495 0.482557 1.309375 -0.700915 -0.001173 0.035232 -0.018001 0.039582 0.000431 0.001806 0.001463 -0.027568 -0.006870 -0.012946 -0.002118 0.015065 1.789172 1.384389 -0.050095 0.010254 2.083246 -0.472539 1.899880 0.000053 45 H 3.133407 1.217288 7.706158 0.106799 1.126192 0.82163078E+01 0.80127039E+02 1.699373 1.608539 -0.947376 2.420060 0.998802 3.348272 8.944833 0.531846 1.180912 -0.733011 0.038929 -0.001645 0.000824 0.038973 0.006063 -0.001996 -0.004196 0.015586 -0.035607 -0.013397 -0.002795 0.016192 1.737299 2.222110 -0.328584 0.162114 1.604711 -0.139810 1.385074 0.000020 46 H 3.002496 11.962167 6.341665 0.116962 1.068252 0.74492655E+01 0.72421923E+02 1.762606 1.618929 -1.343342 2.240804 0.994539 3.730152 10.670064 0.477503 1.319391 -0.697873 -0.025800 -0.011796 -0.027465 0.039486 -0.002387 0.000441 0.008326 0.008541 0.031376 -0.012993 -0.000493 0.013487 1.855964 2.281967 0.253116 0.457226 1.585059 0.224888 1.700865 0.000290 47 H 1.470632 0.839644 10.412885 0.108238 1.156255 0.82871067E+01 0.81007133E+02 1.730140 1.614283 -0.977163 2.406232 0.998633 3.371627 9.023648 0.531372 1.179200 -0.733131 -0.001023 0.038158 -0.011400 0.039837 -0.001848 -0.001574 0.000219 -0.034576 -0.012963 -0.015445 -0.004106 0.019551 1.792610 1.317685 0.003792 -0.031331 2.043603 -0.516641 2.016543 0.000053 48 H 1.245761 0.868905 12.692233 0.125630 1.046280 0.73301924E+01 0.69164925E+02 1.594612 1.501184 -0.856333 2.480507 0.999444 3.121267 8.083037 0.563056 1.152880 -0.740731 -0.001447 0.035706 0.018460 0.040222 -0.000232 -0.000432 0.002357 -0.031172 -0.005993 -0.014603 -0.002279 0.016882 1.632015 1.226665 -0.056195 -0.062856 1.924905 0.384685 1.744476 0.000106 49 H 1.578316 -3.147897 10.472985 0.116856 1.135082 0.84712370E+01 0.83407237E+02 1.734684 1.657072 -0.833355 2.489736 0.999258 3.279722 8.859307 0.511778 1.215534 -0.726334 0.003800 -0.036887 -0.017962 0.041204 -0.005668 -0.002787 0.003044 -0.032377 0.014106 -0.019711 0.003821 0.015890 1.757976 1.424097 0.008943 -0.044912 2.051718 0.343479 1.798115 -0.000000 50 H 5.167798 11.560050 5.727309 0.124452 1.100070 0.79735617E+01 0.76758710E+02 1.644894 1.564271 -0.874034 2.470909 0.999257 3.169397 8.263610 0.552876 1.150809 -0.741797 0.005493 -0.018808 -0.036613 0.041526 0.000548 0.004140 0.012290 0.009186 0.028846 -0.015550 -0.001031 0.016581 1.666398 1.616945 -0.110248 -0.174397 1.521486 0.372724 1.860764 0.000260 51 H 6.463179 -1.072101 9.035036 0.119732 1.079860 0.76446301E+01 0.72428182E+02 1.586030 1.500419 -0.870348 2.467143 0.999230 3.118864 7.925936 0.585403 1.104333 -0.753549 0.029442 0.013200 0.024634 0.040595 0.002849 0.005430 0.012813 0.012242 0.019644 -0.016515 0.000082 0.016433 1.617642 1.989073 0.137073 0.311081 1.322502 0.133459 1.541350 0.000363 52 H 4.275707 -0.648385 9.640488 0.107848 1.177179 0.86586259E+01 0.85330167E+02 1.737816 1.642408 -0.932814 2.431099 0.998757 3.331151 8.869347 0.531996 1.168273 -0.736921 -0.000105 0.019042 0.035971 0.040700 0.000280 0.005945 0.013066 0.010632 0.024265 -0.016729 -0.000213 0.016942 1.771459 1.672637 -0.158370 -0.263277 1.544682 0.353287 2.097059 0.000020 53 H 9.849961 0.156180 7.830810 0.116806 1.097802 0.78534651E+01 0.77049056E+02 1.779739 1.653386 -1.145363 2.338801 0.996235 3.590715 10.180219 0.478280 1.305324 -0.702632 -0.032370 -0.024266 0.007043 0.041064 -0.000021 -0.001335 -0.010328 0.011485 -0.031611 -0.017041 0.005891 0.011150 1.863864 1.951431 0.545045 -0.097645 2.168520 -0.193371 1.471643 0.000060 54 H 9.238693 2.249772 7.176387 0.126898 1.055869 0.77087864E+01 0.73703817E+02 1.613983 1.550308 -0.809604 2.505524 0.999668 3.120007 8.149558 0.547925 1.169179 -0.737684 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0.649772 0.368847 -1.129053 0.042881 0.078910 -0.048090 0.101873 0.005478 0.029282 -0.018337 0.099024 -0.207729 -0.080189 -0.009386 0.089575 12.317288 6.751989 0.442132 -0.913454 17.310793 -5.794268 12.889081 0.046255 175 O 0.941711 0.065175 14.977592 -0.627406 44.228324 0.59305340E+03 0.14603270E+05 10.005781 7.557566 0.196309 2.096954 0.996963 28.587008 75.924435 0.688729 0.361161 -1.137863 0.035036 -0.025995 -0.057702 0.072338 -0.003200 0.022537 0.022333 0.049194 -0.235192 -0.086898 0.019614 0.067283 12.501464 6.218872 -1.308317 -1.356736 16.150677 7.464846 15.134843 0.023296 176 O 1.402009 10.222468 5.605551 -0.577972 37.931952 0.53011718E+03 0.12691187E+05 8.965389 7.159850 0.303242 2.141845 0.997403 27.617473 72.299510 0.705519 0.362633 -1.136826 0.063219 -0.070899 -0.021360 0.097363 -0.017376 -0.001661 -0.006409 -0.089305 0.170795 -0.076439 0.018516 0.057924 10.444871 8.123889 -3.092414 -0.134482 16.955345 2.070829 6.255377 0.061164 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 1.782403 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= 209872 The rms potential error without charges in kcal/mol is= 3.57759 The rms potential error with partial charges in kcal/mol is= 0.76037 The RRMSE value at monopole order= 0.21254 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.75629 The RRMSE value at monopole order with cloud penetration is= 0.21140 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.39067 The RRMSE value at dipole order= 0.10920 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.37955 The RRMSE value at dipole order with cloud penetration= 0.10609 ****************************************************** 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.