172 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 13.251000 0.000000 0.000000 }, { 0.000000 14.068000 0.000000 }, { -5.063734 0.000000 15.322978 }] La 4.686450 0.320188 1.308889 2.047757 La -0.592817 7.354188 6.352600 2.047757 La 3.500816 13.747812 14.014089 2.047758 La 8.780083 6.713812 8.970378 2.047758 B -2.036434 12.392501 11.683771 0.041440 B -0.496122 12.602114 10.844072 0.034154 B 0.563860 11.361317 11.369650 0.026477 B -0.255228 10.356862 12.525002 0.036633 B -1.885105 10.982888 12.713475 0.035158 B -2.712914 10.836580 11.176580 0.039581 B -1.850021 11.842442 10.008969 0.039533 B -0.248241 11.192501 9.837352 0.035472 B -0.093949 9.815244 10.870121 0.032030 B -1.611229 9.585935 11.708287 0.035472 B 2.768498 0.658382 6.835580 0.034933 B 2.852444 12.983357 7.243172 0.038817 B 4.567275 12.512079 7.218655 0.033340 B 5.546134 13.955456 6.798805 0.032596 B 4.430513 1.253459 6.565896 0.032344 B 1.066333 5.358501 11.300696 0.041440 B -0.473979 5.568114 12.140395 0.034154 B -1.533961 4.327317 11.614817 0.026477 B -0.714873 3.322862 10.459465 0.036632 B 0.915004 3.948888 10.270992 0.035157 B 1.742813 3.802580 11.807887 0.039581 B 0.879920 4.808442 12.975498 0.039533 B -0.721860 4.158501 13.147115 0.035471 B -0.876152 2.781244 12.114346 0.032030 B 0.641128 2.551935 11.276180 0.035472 B 1.325135 7.692382 0.825909 0.034933 B 1.241189 5.949357 0.418317 0.038817 B 12.777358 5.478079 0.442834 0.033340 B 11.798499 6.921456 0.862684 0.032596 B -0.336880 8.287459 1.095593 0.032344 B 10.223700 1.675499 3.639207 0.041440 B 8.683388 1.465886 4.478906 0.034153 B 7.623406 2.706683 3.953328 0.026477 B 8.442494 3.711138 2.797976 0.036632 B 10.072371 3.085112 2.609503 0.035157 B 10.900180 3.231420 4.146398 0.039581 B 10.037287 2.225558 5.314009 0.039533 B 8.435507 2.875499 5.485626 0.035471 B 8.281215 4.252756 4.452857 0.032030 B 9.798495 4.482065 3.614691 0.035472 B 5.418768 13.409618 8.487398 0.034932 B 5.334822 1.084643 8.079806 0.038816 B 3.619991 1.555921 8.104323 0.033341 B 2.641132 0.112544 8.524173 0.032595 B 3.756753 12.814541 8.757082 0.032345 B 7.120933 8.709499 4.022282 0.041440 B 8.661245 8.499886 3.182583 0.034154 B 9.721227 9.740683 3.708161 0.026477 B 8.902139 10.745138 4.863513 0.036632 B 7.272262 10.119112 5.051986 0.035157 B 6.444453 10.265420 3.515091 0.039581 B 7.307346 9.259558 2.347480 0.039534 B 8.909126 9.909499 2.175863 0.035471 B 9.063418 11.286756 3.208632 0.032030 B 7.546138 11.516065 4.046798 0.035472 B 6.862131 6.375618 14.497069 0.034932 B 6.946077 8.118643 14.904661 0.038816 B -4.590092 8.589921 14.880144 0.033341 B -3.611233 7.146544 14.460294 0.032595 B -4.726854 5.780541 14.227385 0.032345 H -2.674029 13.257683 11.961117 -0.037462 H -0.111114 13.605163 10.565193 -0.028602 H 1.654782 11.547014 11.444732 -0.045097 H 0.292504 9.874329 13.361637 -0.035055 H -2.427244 10.909734 13.680355 -0.032845 H 9.444008 10.659324 11.103030 -0.022919 H -2.371176 12.333416 9.160076 -0.033374 H 0.290429 11.238925 8.868940 -0.033444 H 0.547815 8.954282 10.588178 -0.036098 H -1.971565 8.574446 11.988698 -0.032301 H 1.906807 1.083236 6.279356 -0.041526 H 2.046262 12.277144 6.952035 -0.047919 H 4.876278 11.492149 6.909131 -0.041969 H 6.489382 13.873862 6.218064 -0.039152 H 4.645045 2.062369 5.836522 -0.043139 H 1.703928 6.223683 11.023350 -0.037463 H -0.858987 6.571163 12.419274 -0.028602 H -2.624883 4.513014 11.539735 -0.045097 H -1.262605 2.840329 9.622830 -0.035055 H 1.457143 3.875734 9.304112 -0.032845 H 2.836891 3.625324 11.881437 -0.022919 H 1.401075 5.299416 13.824391 -0.033374 H -1.260530 4.204925 14.115527 -0.033444 H -1.517916 1.920282 12.396289 -0.036098 H 1.001464 1.540446 10.995769 -0.032301 H 2.186826 8.117236 1.382133 -0.041526 H 2.047371 5.243144 0.709454 -0.047919 H 12.468355 4.458149 0.752358 -0.041969 H 10.855251 6.839862 1.443425 -0.039152 H -0.551412 9.096369 1.824967 -0.043139 H 10.861295 0.810317 3.361861 -0.037462 H 8.298380 0.462837 4.757785 -0.028602 H 6.532484 2.520986 3.878246 -0.045097 H 7.894762 4.193671 1.961341 -0.035055 H 10.614510 3.158266 1.642623 -0.032845 H -1.256742 3.408676 4.219948 -0.022919 H 10.558442 1.734584 6.162902 -0.033374 H 7.896837 2.829075 6.454038 -0.033444 H 7.639451 5.113718 4.734800 -0.036098 H 10.158831 5.493554 3.334280 -0.032301 H 6.280459 12.984764 9.043622 -0.041525 H 6.141004 1.790856 8.370943 -0.047919 H 3.310988 2.575851 8.413847 -0.041968 H 1.697884 0.194138 9.104914 -0.039153 H 3.542221 12.005631 9.486456 -0.043139 H 6.483338 7.844317 4.299628 -0.037462 H 9.046253 7.496837 2.903704 -0.028602 H 10.812149 9.554986 3.783243 -0.045097 H 9.449871 11.227671 5.700148 -0.035055 H 6.730123 10.192266 6.018866 -0.032845 H 5.350375 10.442676 3.441541 -0.022918 H 6.786191 8.768584 1.498587 -0.033374 H 9.447796 9.863075 1.207451 -0.033444 H 9.705182 12.147718 2.926689 -0.036098 H 7.185802 12.527554 4.327209 -0.032301 H 6.000440 5.950764 13.940845 -0.041526 H 6.139895 8.824856 14.613524 -0.047919 H -4.281089 9.609851 14.570620 -0.041968 H -2.667985 7.228138 13.879553 -0.039153 H 8.738678 4.971631 13.498011 -0.043139 C -0.582623 12.016886 12.433064 -0.117476 C -1.579132 10.189452 10.131553 -0.124377 C -0.068467 12.908797 13.583820 0.735396 C -2.080577 9.249710 9.014508 0.743554 C 3.972889 13.716300 6.158305 -0.105506 C 3.830749 13.353346 4.659718 0.672267 C -0.387478 4.982886 10.551403 -0.117475 C 0.609031 3.155452 12.852914 -0.124377 C -0.901634 5.874797 9.400647 0.735395 C 1.110476 2.215710 13.969959 0.743554 C 0.120744 6.682300 1.503184 -0.105506 C 0.262884 6.319346 3.001771 0.672267 C 8.769889 2.051114 2.889914 -0.117476 C 9.766398 3.878548 5.191425 -0.124377 C 8.255733 1.159203 1.739158 0.735396 C 10.267843 4.818290 6.308470 0.743554 C 4.214377 0.351700 9.164673 -0.105506 C 4.356517 0.714654 10.663260 0.672267 C 8.574744 9.085114 4.771575 -0.117475 C 7.578235 10.912548 2.470064 -0.124377 C 9.088900 8.193203 5.922331 0.735395 C 7.076790 11.852290 1.353019 0.743554 C 8.066522 7.385700 13.819794 -0.105506 C 7.924382 7.748654 12.321207 0.672266 O -0.914123 13.250649 14.446657 -0.624248 O 1.136150 13.218293 13.559456 -0.654467 O 9.999425 8.844552 9.101542 -0.611715 O -1.240230 8.975384 8.123630 -0.658688 O 4.373599 0.043611 3.835035 -0.705066 O 3.184010 12.313720 4.403364 -0.574507 O -0.055978 6.216649 8.537810 -0.624247 O -2.106251 6.184293 9.425011 -0.654467 O 2.281474 1.810552 13.882925 -0.611715 O 0.270129 1.941384 14.860837 -0.658688 O -0.279966 7.077611 3.826454 -0.705067 O 0.909623 5.279720 3.258125 -0.574507 O 9.101389 0.817351 0.876321 -0.624248 O 7.051116 0.849707 1.763522 -0.654467 O -1.812159 5.223448 6.221436 -0.611715 O 9.427496 5.092616 7.199348 -0.658688 O 3.813667 14.024389 11.487943 -0.705067 O 5.003256 1.754280 10.919614 -0.574507 O 8.243244 7.851351 6.785168 -0.624247 O 10.293517 7.883707 5.897967 -0.654467 O 5.905792 12.257448 1.440053 -0.611715 O 7.917137 12.126616 0.462141 -0.658688 O 8.467232 6.990389 11.496524 -0.705067 O 7.277643 8.788280 12.064853 -0.574507 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 La 4.686450 0.320188 1.308889 2.047757 152.461552 0.37271333E+04 0.13598539E+06 20.185999 17.534608 1.966658 2.229038 0.999957 95.894732 249.622426 0.542676 0.309349 -1.263900 -0.015025 0.009919 0.023066 0.029260 0.000486 0.127750 0.035359 -0.014178 -0.694185 -0.276836 0.121100 0.155736 23.089985 17.739409 -0.298620 0.382702 18.554733 -2.900213 32.975814 -0.000019 2 La -0.592817 7.354188 6.352600 2.047757 152.461634 0.37271353E+04 0.13598549E+06 20.186009 17.534615 1.966660 2.229039 0.999957 95.894725 249.622434 0.542675 0.309349 -1.263899 0.015026 0.009919 -0.023064 0.029260 -0.000485 0.127749 -0.035359 -0.014179 -0.694181 -0.276835 0.121101 0.155734 23.089999 17.739416 0.298619 0.382700 18.554740 2.900215 32.975840 -0.000028 3 La 3.500816 13.747812 14.014089 2.047758 152.461354 0.37271270E+04 0.13598510E+06 20.185977 17.534589 1.966661 2.229039 0.999957 95.894709 249.622276 0.542676 0.309349 -1.263900 0.015027 -0.009920 -0.023065 0.029261 0.000487 0.127749 0.035359 -0.014177 -0.694185 -0.276836 0.121100 0.155736 23.089960 17.739389 -0.298619 0.382700 18.554713 -2.900211 32.975778 -0.000005 4 La 8.780083 6.713812 8.970378 2.047758 152.461525 0.37271321E+04 0.13598534E+06 20.185998 17.534606 1.966663 2.229040 0.999957 95.894709 249.622353 0.542676 0.309349 -1.263900 -0.015025 -0.009919 0.023063 0.029259 -0.000486 0.127749 -0.035358 -0.014179 -0.694181 -0.276834 0.121100 0.155734 23.089984 17.739407 0.298620 0.382701 18.554730 2.900211 32.975816 -0.000038 5 B -2.036434 12.392501 11.683771 0.041440 31.220506 0.57729849E+03 0.14845368E+05 9.191955 8.445972 -0.421032 1.798269 0.998758 32.333781 103.361065 0.514026 0.463372 -1.016893 0.011846 0.007542 0.018202 0.022989 0.011287 0.034057 -0.026193 0.087005 0.017870 -0.063147 0.001544 0.061603 9.741394 9.015923 -0.546013 0.389169 11.804893 1.233389 8.403364 -0.000012 6 B -0.496122 12.602114 10.844072 0.034154 32.291729 0.57655164E+03 0.14828076E+05 9.440978 8.440201 -0.395342 1.807900 0.998878 32.319595 103.475281 0.513997 0.463339 -1.016451 0.006384 0.006887 0.021388 0.023358 -0.014060 -0.000076 -0.011642 0.039576 0.190532 -0.057056 -0.007644 0.064700 10.449686 8.543383 2.962857 -0.181850 13.952431 -0.496342 8.853244 -0.000006 7 B 0.563860 11.361317 11.369650 0.026477 30.928720 0.56015304E+03 0.14345010E+05 9.157736 8.292305 -0.464781 1.782766 0.998895 32.797524 105.795705 0.519561 0.460336 -1.015107 -0.002391 0.016699 0.012468 0.020977 -0.032192 -0.051287 0.017921 -0.041806 0.065340 -0.067679 -0.002838 0.070517 9.885441 11.315734 2.432256 0.220886 9.749094 0.733024 8.591493 -0.000006 8 B -0.255228 10.356862 12.525002 0.036633 30.757080 0.57862485E+03 0.14876506E+05 9.065258 8.431892 -0.386062 1.806901 0.998967 32.325941 103.065023 0.517033 0.460770 -1.019114 0.000682 0.016718 0.017125 0.023942 -0.006403 -0.022901 0.012569 -0.074557 -0.111082 -0.052989 -0.005684 0.058674 9.628924 8.251855 0.601122 1.650677 10.369195 -0.417321 10.265722 -0.000006 9 B -1.885105 10.982888 12.713475 0.035158 31.237192 0.56826665E+03 0.14575401E+05 9.228354 8.383213 -0.439793 1.794907 0.998694 32.346790 103.728321 0.514917 0.463767 -1.015297 0.013926 0.017379 0.011003 0.024840 0.033253 0.019052 -0.010149 0.008497 -0.162604 -0.062016 0.000865 0.061151 9.930472 9.163319 2.183571 -1.339904 9.771419 -0.019309 10.856679 -0.000004 10 B -2.712914 10.836580 11.176580 0.039581 30.709747 0.56738755E+03 0.14551771E+05 9.135347 8.385878 -0.438810 1.796971 0.998770 32.287046 103.638695 0.513832 0.464781 -1.014425 0.001678 -0.018502 -0.019292 0.026783 -0.028415 -0.039699 0.009970 -0.043492 0.085073 -0.061848 0.004656 0.057192 9.694896 11.365212 1.701416 0.415412 9.196823 0.743637 8.522654 -0.000007 11 B -1.850021 11.842442 10.008969 0.039533 31.047540 0.57430473E+03 0.14710828E+05 9.069583 8.363589 -0.360995 1.815189 0.998846 32.013967 101.273710 0.523525 0.456745 -1.023224 -0.006467 -0.022398 -0.012937 0.026661 0.004825 -0.020572 0.015120 -0.072392 -0.124276 -0.054945 -0.004278 0.059223 9.622243 8.579168 0.113042 1.946125 10.159302 -0.653483 10.128260 -0.000012 12 B -0.248241 11.192501 9.837352 0.035472 31.215225 0.56633463E+03 0.14528274E+05 9.244475 8.379999 -0.455926 1.788949 0.998825 32.499663 104.574583 0.513475 0.464993 -1.013594 -0.011556 -0.012261 -0.011866 0.020608 0.042845 0.017748 -0.008656 0.014724 -0.157153 -0.060431 -0.009771 0.070202 9.963553 9.258938 2.062855 -1.299174 9.779489 0.199969 10.852232 -0.000007 13 B -0.093949 9.815244 10.870121 0.032030 31.149495 0.57454354E+03 0.14778338E+05 9.194622 8.414580 -0.421561 1.796165 0.998903 32.611931 104.760057 0.515265 0.462140 -1.016092 -0.013609 -0.008803 -0.018338 0.024474 0.011244 0.042035 -0.018546 0.086862 -0.014167 -0.057360 -0.012219 0.069578 9.893603 8.431319 -0.269222 0.160591 12.723855 1.367191 8.525637 -0.000007 14 B -1.611229 9.585935 11.708287 0.035472 31.854182 0.57343322E+03 0.14750588E+05 9.438183 8.477363 -0.421277 1.800062 0.998789 32.494472 104.569387 0.506652 0.469970 -1.011288 -0.013844 -0.003749 -0.021537 0.025876 -0.011543 -0.001005 -0.014271 0.053779 0.173213 -0.059843 0.000335 0.059507 10.452178 8.247051 2.644640 -0.347396 13.984747 -0.930657 9.124737 -0.000003 15 B 2.768498 0.658382 6.835580 0.034933 32.306311 0.60739368E+03 0.15791052E+05 9.358481 8.650996 -0.379297 1.806080 0.998758 32.676391 104.424779 0.509885 0.462055 -1.019417 0.006995 -0.015392 -0.028230 0.032905 -0.009200 -0.044059 0.029911 -0.015267 -0.020118 -0.053572 -0.002540 0.056112 9.870613 11.106861 -1.582297 0.031305 8.281933 -0.180212 10.223044 -0.000009 16 B 2.852444 12.983357 7.243172 0.038817 32.664261 0.59983352E+03 0.15589424E+05 9.484403 8.617540 -0.444455 1.785555 0.998661 33.003168 106.422724 0.507621 0.464266 -1.015348 0.010996 0.001410 -0.042535 0.043956 -0.018088 -0.037043 -0.028854 0.009709 0.077719 -0.057207 0.004019 0.053188 10.106357 11.190762 2.086641 -1.140119 9.055954 0.543711 10.072354 -0.000007 17 B 4.567275 12.512079 7.218655 0.033340 32.710523 0.59893660E+03 0.15536422E+05 9.464000 8.581451 -0.404804 1.798545 0.998691 32.753112 104.987827 0.512111 0.461075 -1.018663 -0.008994 0.007503 -0.038647 0.040383 0.001193 0.017230 -0.041855 0.011533 0.068296 -0.046258 -0.006319 0.052577 10.140170 9.366410 -1.907636 -1.937444 10.814991 1.688409 10.239108 -0.000002 18 B 5.546134 13.955456 6.798805 0.032596 33.343314 0.60500096E+03 0.15718061E+05 9.598357 8.632015 -0.345595 1.818689 0.998747 32.574335 104.165277 0.510462 0.461849 -1.019224 -0.012727 -0.008615 -0.033523 0.036878 0.015075 0.051088 -0.000625 0.021303 -0.017417 -0.050571 -0.007245 0.057817 10.528544 12.393309 -0.304869 -3.826329 7.879525 0.630340 11.312797 -0.000001 19 B 4.430513 1.253459 6.565896 0.032344 32.514335 0.59686542E+03 0.15485723E+05 9.446496 8.580698 -0.408718 1.798141 0.998722 32.865212 105.723411 0.510330 0.462594 -1.016746 -0.004933 -0.022261 -0.034084 0.041008 0.009587 0.010616 0.051386 -0.029172 -0.077221 -0.057314 -0.004377 0.061690 10.095619 9.118277 0.970315 -2.242758 9.641895 -1.480442 11.526685 -0.000003 20 B 1.066333 5.358501 11.300696 0.041440 31.220495 0.57729808E+03 0.14845355E+05 9.191953 8.445969 -0.421031 1.798270 0.998758 32.333775 103.361047 0.514027 0.463372 -1.016893 -0.011846 0.007542 -0.018202 0.022989 -0.011287 0.034057 0.026193 0.087005 0.017870 -0.063147 0.001544 0.061603 9.741392 9.015922 0.546017 0.389167 11.804894 -1.233390 8.403361 -0.000012 21 B -0.473979 5.568114 12.140395 0.034154 32.291731 0.57655167E+03 0.14828077E+05 9.440978 8.440201 -0.395342 1.807900 0.998878 32.319596 103.475284 0.513997 0.463339 -1.016451 -0.006383 0.006887 -0.021387 0.023358 0.014060 -0.000076 0.011642 0.039576 0.190532 -0.057056 -0.007644 0.064700 10.449686 8.543383 -2.962857 -0.181851 13.952431 0.496343 8.853245 -0.000006 22 B -1.533961 4.327317 11.614817 0.026477 30.928718 0.56015303E+03 0.14345009E+05 9.157736 8.292305 -0.464781 1.782766 0.998895 32.797523 105.795703 0.519561 0.460336 -1.015107 0.002391 0.016699 -0.012468 0.020977 0.032192 -0.051287 -0.017921 -0.041805 0.065340 -0.067679 -0.002838 0.070517 9.885441 11.315734 -2.432256 0.220885 9.749094 -0.733023 8.591494 -0.000006 23 B -0.714873 3.322862 10.459465 0.036632 30.757084 0.57862490E+03 0.14876508E+05 9.065259 8.431892 -0.386062 1.806901 0.998967 32.325946 103.065045 0.517033 0.460770 -1.019114 -0.000682 0.016718 -0.017125 0.023942 0.006403 -0.022901 -0.012569 -0.074557 -0.111082 -0.052989 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0.57343315E+03 0.14750586E+05 9.438183 8.477362 -0.421277 1.800062 0.998789 32.494472 104.569385 0.506652 0.469970 -1.011288 0.013844 -0.003749 0.021537 0.025876 0.011543 -0.001005 0.014271 0.053779 0.173213 -0.059842 0.000335 0.059507 10.452179 8.247051 -2.644640 -0.347396 13.984749 0.930657 9.124736 -0.000003 30 B 1.325135 7.692382 0.825909 0.034933 32.306317 0.60739381E+03 0.15791056E+05 9.358483 8.650997 -0.379298 1.806080 0.998758 32.676396 104.424803 0.509885 0.462055 -1.019417 -0.006995 -0.015392 0.028230 0.032905 0.009200 -0.044059 -0.029911 -0.015267 -0.020118 -0.053572 -0.002540 0.056112 9.870614 11.106863 1.582297 0.031305 8.281934 0.180212 10.223046 -0.000009 31 B 1.241189 5.949357 0.418317 0.038817 32.664254 0.59983334E+03 0.15589418E+05 9.484401 8.617539 -0.444455 1.785555 0.998661 33.003162 106.422698 0.507621 0.464266 -1.015348 -0.010996 0.001410 0.042535 0.043956 0.018088 -0.037043 0.028854 0.009709 0.077718 -0.057207 0.004019 0.053188 10.106355 11.190760 -2.086641 -1.140119 9.055952 -0.543711 10.072354 -0.000007 32 B 12.777358 5.478079 0.442834 0.033340 32.710507 0.59893628E+03 0.15536411E+05 9.463998 8.581450 -0.404804 1.798545 0.998691 32.753099 104.987778 0.512111 0.461075 -1.018663 0.008994 0.007503 0.038647 0.040383 -0.001193 0.017230 0.041855 0.011533 0.068295 -0.046258 -0.006319 0.052577 10.140167 9.366408 1.907634 -1.937443 10.814986 -1.688407 10.239107 -0.000002 33 B 11.798499 6.921456 0.862684 0.032596 33.343309 0.60500080E+03 0.15718056E+05 9.598356 8.632014 -0.345596 1.818689 0.998747 32.574331 104.165263 0.510462 0.461849 -1.019224 0.012728 -0.008615 0.033522 0.036878 -0.015075 0.051088 0.000625 0.021303 -0.017418 -0.050571 -0.007245 0.057816 10.528543 12.393308 0.304869 -3.826329 7.879523 -0.630340 11.312798 -0.000001 34 B -0.336880 8.287459 1.095593 0.032344 32.514338 0.59686552E+03 0.15485726E+05 9.446496 8.580699 -0.408719 1.798141 0.998722 32.865213 105.723412 0.510330 0.462594 -1.016746 0.004933 -0.022261 0.034084 0.041007 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10.900180 3.231420 4.146398 0.039581 30.709743 0.56738747E+03 0.14551769E+05 9.135347 8.385878 -0.438810 1.796971 0.998770 32.287043 103.638687 0.513832 0.464781 -1.014425 -0.001678 0.018502 0.019292 0.026783 -0.028415 -0.039699 0.009970 -0.043492 0.085073 -0.061848 0.004656 0.057192 9.694896 11.365213 1.701417 0.415412 9.196822 0.743637 8.522653 -0.000007 41 B 10.037287 2.225558 5.314009 0.039533 31.047540 0.57430476E+03 0.14710829E+05 9.069583 8.363588 -0.360994 1.815189 0.998846 32.013966 101.273701 0.523525 0.456745 -1.023224 0.006467 0.022398 0.012936 0.026661 0.004825 -0.020572 0.015120 -0.072392 -0.124277 -0.054945 -0.004278 0.059223 9.622243 8.579168 0.113043 1.946125 10.159301 -0.653483 10.128259 -0.000012 42 B 8.435507 2.875499 5.485626 0.035471 31.215231 0.56633476E+03 0.14528278E+05 9.244476 8.380000 -0.455926 1.788949 0.998825 32.499668 104.574599 0.513475 0.464993 -1.013594 0.011556 0.012261 0.011866 0.020608 0.042845 0.017748 -0.008656 0.014724 -0.157153 -0.060431 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0.15718068E+05 9.598358 8.632016 -0.345595 1.818689 0.998747 32.574342 104.165301 0.510462 0.461849 -1.019224 0.012727 0.008615 0.033523 0.036878 0.015075 0.051088 -0.000625 0.021303 -0.017417 -0.050571 -0.007245 0.057817 10.528546 12.393311 -0.304869 -3.826330 7.879526 0.630340 11.312800 -0.000001 49 B 3.756753 12.814541 8.757082 0.032345 32.514323 0.59686514E+03 0.15485714E+05 9.446494 8.580696 -0.408718 1.798141 0.998722 32.865202 105.723370 0.510330 0.462594 -1.016746 0.004933 0.022261 0.034084 0.041007 0.009587 0.010616 0.051386 -0.029172 -0.077221 -0.057314 -0.004377 0.061690 10.095616 9.118274 0.970314 -2.242757 9.641892 -1.480440 11.526682 -0.000003 50 B 7.120933 8.709499 4.022282 0.041440 31.220494 0.57729810E+03 0.14845356E+05 9.191953 8.445969 -0.421031 1.798270 0.998758 32.333772 103.361032 0.514026 0.463372 -1.016893 0.011846 -0.007542 0.018202 0.022989 -0.011287 0.034057 0.026193 0.087005 0.017870 -0.063147 0.001544 0.061603 9.741392 9.015922 0.546015 0.389168 11.804892 -1.233390 8.403361 -0.000012 51 B 8.661245 8.499886 3.182583 0.034154 32.291728 0.57655159E+03 0.14828075E+05 9.440978 8.440201 -0.395342 1.807900 0.998878 32.319594 103.475277 0.513997 0.463339 -1.016451 0.006384 -0.006887 0.021387 0.023358 0.014060 -0.000076 0.011642 0.039576 0.190532 -0.057056 -0.007644 0.064700 10.449686 8.543383 -2.962857 -0.181851 13.952431 0.496343 8.853244 -0.000006 52 B 9.721227 9.740683 3.708161 0.026477 30.928718 0.56015298E+03 0.14345008E+05 9.157736 8.292304 -0.464781 1.782766 0.998895 32.797523 105.795702 0.519561 0.460336 -1.015107 -0.002391 -0.016699 0.012468 0.020977 0.032192 -0.051287 -0.017921 -0.041805 0.065340 -0.067679 -0.002838 0.070517 9.885440 11.315734 -2.432256 0.220885 9.749093 -0.733023 8.591493 -0.000006 53 B 8.902139 10.745138 4.863513 0.036632 30.757085 0.57862491E+03 0.14876508E+05 9.065259 8.431892 -0.386062 1.806901 0.998967 32.325946 103.065044 0.517033 0.460770 -1.019114 0.000682 -0.016718 0.017125 0.023942 0.006403 -0.022901 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0.011529 2.567878 2.213409 -0.372440 -0.455146 2.741044 0.806504 2.749180 -0.000005 125 C -0.582623 12.016886 12.433064 -0.117476 32.307966 0.46548444E+03 0.11288732E+05 9.952847 8.022642 -0.638006 1.775780 0.997082 31.665187 96.777341 0.487086 0.518514 -0.993446 -0.018791 -0.030668 -0.040808 0.054396 -0.006696 -0.022724 -0.019598 0.015082 -0.027058 -0.035969 0.008348 0.027621 12.062600 9.706970 3.400336 2.891225 13.019922 4.638447 13.460906 -0.000003 126 C -1.579132 10.189452 10.131553 -0.124377 32.084688 0.46736121E+03 0.11345550E+05 9.868167 8.008490 -0.634161 1.775549 0.997156 31.761103 97.115985 0.490290 0.514612 -0.995333 0.021749 0.035487 0.036643 0.055453 -0.009636 -0.014696 -0.024896 0.036113 -0.016024 -0.040397 0.012979 0.027418 11.872595 9.142291 2.955538 2.314797 13.337456 4.622501 13.138039 -0.000005 127 C -0.068467 12.908797 13.583820 0.735396 19.197130 0.22261694E+03 0.45356271E+04 7.074157 5.592375 -0.445068 1.956444 0.996252 21.331825 61.779763 0.570639 0.526824 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0.085635 10.345695 13.211826 4.195372 2.762011 9.328719 1.539653 8.496541 -0.000004 163 O -1.812159 5.223448 6.221436 -0.611715 33.929923 0.57825290E+03 0.14178596E+05 8.372586 7.513768 0.238777 2.124795 0.994846 28.312755 75.548265 0.682278 0.366125 -1.131632 -0.021250 -0.090061 -0.007949 0.092875 -0.009279 0.022564 -0.075165 0.019808 -0.097820 -0.092041 0.017970 0.074071 8.934543 10.796894 3.464113 1.782752 8.480079 1.465316 7.526656 -0.000009 164 O 9.427496 5.092616 7.199348 -0.658688 35.839260 0.59921919E+03 0.14788623E+05 8.597704 7.548777 0.362928 2.141372 0.997515 29.063462 77.197766 0.695930 0.356614 -1.141834 0.020997 -0.066405 -0.058994 0.091273 -0.057980 -0.020383 -0.050772 -0.017955 0.062069 -0.090995 0.022120 0.068875 9.382342 6.658135 -0.570693 -1.560347 8.440104 4.019838 13.048787 -0.000014 165 O 3.813667 14.024389 11.487943 -0.705067 42.650164 0.64456218E+03 0.16224065E+05 9.680906 7.835480 0.342038 2.116505 0.996703 30.352938 81.809251 0.681261 0.357189 -1.139712 -0.012970 0.036185 -0.133854 0.139264 -0.025696 -0.039021 -0.032751 0.045272 -0.096029 -0.073845 0.015790 0.058055 11.186899 8.565683 1.973537 -4.740736 8.060020 -3.517690 16.934996 -0.000009 166 O 5.003256 1.754280 10.919614 -0.574507 29.204765 0.47645806E+03 0.11119193E+05 7.358934 6.661588 0.580838 2.207428 0.999138 28.232054 73.249157 0.751442 0.349271 -1.146213 -0.009706 0.010551 -0.045416 0.047625 -0.009535 0.000480 0.019591 0.000650 -0.489132 -0.164612 0.072828 0.091783 7.561113 7.081336 2.467389 0.655569 8.757517 2.058118 6.844485 -0.000026 167 O 8.243244 7.851351 6.785168 -0.624247 30.736615 0.51169305E+03 0.12143940E+05 7.709153 6.942978 0.558366 2.222604 0.997240 28.027552 73.087555 0.730538 0.353275 -1.144122 -0.023539 0.036613 -0.070725 0.083046 0.039496 -0.044502 0.034113 -0.042037 0.025970 -0.083040 0.036018 0.047022 8.173089 6.423190 0.255142 -1.104849 6.979124 -2.797260 11.116953 -0.000014 168 O 10.293517 7.883707 5.897967 -0.654467 40.752638 0.70138113E+03 0.18013807E+05 9.440169 8.262083 0.141818 2.070896 0.995454 29.523395 80.128732 0.653429 0.364969 -1.134674 -0.077212 0.014081 -0.048933 0.092490 0.001369 0.007154 0.080119 -0.024663 -0.160381 -0.099981 0.014345 0.085635 10.345696 13.211828 -4.195372 2.762011 9.328719 -1.539652 8.496541 -0.000005 169 O 5.905792 12.257448 1.440053 -0.611715 33.929929 0.57825303E+03 0.14178600E+05 8.372588 7.513769 0.238776 2.124794 0.994846 28.312757 75.548276 0.682278 0.366125 -1.131632 0.021250 -0.090061 0.007949 0.092875 0.009279 0.022564 0.075165 0.019808 -0.097820 -0.092041 0.017969 0.074071 8.934545 10.796896 -3.464113 1.782752 8.480081 -1.465316 7.526657 -0.000009 170 O 7.917137 12.126616 0.462141 -0.658688 35.839269 0.59921937E+03 0.14788629E+05 8.597706 7.548779 0.362928 2.141371 0.997515 29.063465 77.197781 0.695929 0.356614 -1.141834 -0.020997 -0.066405 0.058994 0.091273 0.057980 -0.020383 0.050772 -0.017956 0.062068 -0.090995 0.022120 0.068875 9.382345 6.658136 0.570693 -1.560348 8.440106 -4.019840 13.048792 -0.000014 171 O 8.467232 6.990389 11.496524 -0.705067 42.650158 0.64456203E+03 0.16224061E+05 9.680906 7.835480 0.342039 2.116506 0.996703 30.352931 81.809233 0.681261 0.357189 -1.139712 0.012970 0.036185 0.133853 0.139263 0.025697 -0.039021 0.032752 0.045272 -0.096031 -0.073846 0.015790 0.058056 11.186900 8.565683 -1.973537 -4.740736 8.060019 3.517690 16.934997 -0.000009 172 O 7.277643 8.788280 12.064853 -0.574507 29.204747 0.47645770E+03 0.11119182E+05 7.358931 6.661585 0.580839 2.207429 0.999138 28.232044 73.249121 0.751442 0.349271 -1.146213 0.009706 0.010551 0.045416 0.047625 0.009535 0.000480 -0.019591 0.000649 -0.489131 -0.164611 0.072829 0.091783 7.561110 7.081333 -2.467387 0.655568 8.757513 -2.058117 6.844483 -0.000026 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -0.001156 The total net atomic charge of the unit cell is -0.000002 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= 100546 The rms potential error without charges in kcal/mol is= 13.50276 The rms potential error with partial charges in kcal/mol is= 1.15475 The RRMSE value at monopole order= 0.08552 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.16068 The RRMSE value at monopole order with cloud penetration is= 0.08596 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.38175 The RRMSE value at dipole order= 0.02827 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.37209 The RRMSE value at dipole order with cloud penetration= 0.02756 ****************************************************** 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.