88 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 7.184900 0.000000 0.000000 }, { 0.000000 10.732900 0.000000 }, { 0.000000 -2.140739 17.041366 }] Gd 0.143985 7.242431 12.834875 2.061395 Gd 3.736435 5.645811 12.727174 2.061395 Gd 7.040915 1.349730 4.206491 2.061395 Gd 3.448465 2.946350 4.314192 2.061395 H 2.277613 4.412741 8.190080 0.137635 H 6.940613 0.840437 9.543165 0.421932 H 4.677370 7.759246 9.403426 0.131361 H 5.870063 10.616239 0.330603 0.137635 H 3.348163 1.314904 16.018884 0.421932 H 1.084920 5.128996 16.158623 0.131361 H 4.907287 4.179420 8.851286 0.137635 H 0.244287 7.751724 7.498201 0.421931 H 2.507530 0.832915 7.637940 0.131361 H 1.314837 -2.024078 16.710763 0.137636 H 3.836737 7.277257 1.022482 0.421931 H 6.099980 3.463165 0.882743 0.131361 C 1.808439 5.040454 10.660567 0.629658 C 0.845663 4.677739 9.575032 -0.033469 C 6.651780 4.593016 9.771008 -0.008098 C 5.941194 4.879295 11.054905 0.636260 C 1.364413 4.381488 8.319254 -0.121157 C 2.532677 8.211045 10.805078 0.672768 C 3.078011 9.012398 9.654786 -0.029648 C 2.451488 -0.573113 9.150361 -0.036748 C 1.303341 0.069476 9.870530 0.611443 C 4.226158 8.536843 9.023233 -0.123076 C 5.400889 7.847788 14.901482 0.629659 C 4.438113 8.210503 15.987017 -0.033470 C 3.059330 8.295225 15.791041 -0.008097 C 2.348744 8.008947 14.507144 0.636260 C 4.956863 10.647492 0.201429 -0.121157 C 6.125127 4.677197 14.756971 0.672768 C 6.670461 3.875843 15.907263 -0.029648 C 6.043938 2.728455 16.411688 -0.036748 C 4.895791 2.085865 15.691519 0.611443 C 0.633708 4.351398 16.538816 -0.123076 C 5.376461 3.551707 6.380799 0.629659 C 6.339237 3.914422 7.466334 -0.033470 C 0.533120 3.999145 7.270358 -0.008095 C 1.243706 3.712866 5.986461 0.636260 C 5.820487 4.210673 8.722112 -0.121154 C 4.652223 0.381116 6.236288 0.672767 C 4.106889 -0.420237 7.386580 -0.029648 C 4.733412 9.165274 7.891005 -0.036748 C 5.881559 8.522685 7.170836 0.611443 C 2.958742 0.055318 8.018133 -0.123076 C 1.784011 0.744373 2.139884 0.629658 C 2.746787 0.381658 1.054349 -0.033470 C 4.125570 0.296936 1.250325 -0.008095 C 4.836156 0.583214 2.534222 0.636260 C 2.228037 -2.055331 16.839937 -0.121154 C 1.059773 3.914964 2.284395 0.672768 C 0.514439 4.716318 1.134103 -0.029648 C 1.140962 5.863706 0.629678 -0.036747 C 2.289109 6.506296 1.349847 0.611443 C 6.551192 4.240763 0.502550 -0.123075 O 1.360820 5.433109 11.796545 -0.735796 O 3.024843 4.942414 10.458457 -0.572378 O 5.806118 6.107437 11.425043 -0.760827 O 5.372150 3.965620 11.667371 -0.548995 O 1.285379 8.149962 10.955553 -0.671430 O 3.368281 7.622441 11.523713 -0.659418 O 1.310526 0.256191 11.075525 -0.496608 O 0.340564 0.451727 9.083218 -0.504804 O 4.953270 7.455132 13.765504 -0.735796 O 6.617293 7.945827 15.103592 -0.572378 O 2.213668 6.780804 14.137006 -0.760827 O 1.779700 8.922622 13.894678 -0.548996 O 4.877829 4.738280 14.606496 -0.671430 O 6.960731 5.265800 14.038336 -0.659419 O 4.902976 1.899150 14.486524 -0.496610 O 3.933014 1.703614 16.478831 -0.504804 O 5.824080 3.159052 5.244821 -0.735796 O 4.160057 3.649747 6.582909 -0.572378 O 1.378782 2.484724 5.616323 -0.760827 O 1.812750 4.626541 5.373995 -0.548995 O 5.899521 0.442199 6.085813 -0.671431 O 3.816619 0.969720 5.517653 -0.659418 O 5.874374 8.335970 5.965841 -0.496608 O 6.844336 8.140434 7.958148 -0.504805 O 2.231630 1.137029 3.275862 -0.735796 O 0.567607 0.646334 1.937774 -0.572378 O 4.971232 1.811357 2.904360 -0.760827 O 5.405200 -0.330461 3.146688 -0.548996 O 2.307071 3.853881 2.434870 -0.671430 O 0.224169 3.326361 3.003030 -0.659419 O 2.281924 6.693011 2.554842 -0.496610 O 3.251886 6.888547 0.562535 -0.504805 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 Gd 0.143985 7.242431 12.834875 2.061395 137.213537 0.32857496E+04 0.11428469E+06 17.842353 15.674717 1.947133 2.346629 0.997708 77.749430 187.362204 0.627995 0.280412 -1.316601 -0.012093 -0.009965 -0.044629 0.047300 -0.172603 0.115821 -0.068896 -0.207294 -0.130440 -0.212169 -0.056248 0.268417 20.314087 23.547948 3.560636 -4.618961 15.168838 0.945386 22.225476 0.000010 2 Gd 3.736435 5.645811 12.727174 2.061395 137.213464 0.32857471E+04 0.11428457E+06 17.842344 15.674709 1.947136 2.346630 0.997708 77.749420 187.362150 0.627995 0.280412 -1.316601 -0.012093 0.009966 0.044629 0.047300 0.172603 -0.115821 -0.068896 -0.207294 -0.130440 -0.212169 -0.056248 0.268417 20.314078 23.547935 -3.560632 4.618959 15.168832 0.945385 22.225468 0.000010 3 Gd 7.040915 1.349730 4.206491 2.061395 137.213570 0.32857506E+04 0.11428473E+06 17.842356 15.674720 1.947131 2.346628 0.997708 77.749434 187.362228 0.627995 0.280412 -1.316601 0.012093 0.009965 0.044630 0.047301 -0.172603 0.115821 -0.068896 -0.207294 -0.130440 -0.212169 -0.056248 0.268417 20.314092 23.547952 3.560636 -4.618963 15.168840 0.945387 22.225483 0.000010 4 Gd 3.448465 2.946350 4.314192 2.061395 137.213495 0.32857480E+04 0.11428462E+06 17.842348 15.674712 1.947134 2.346629 0.997708 77.749424 187.362176 0.627995 0.280412 -1.316601 0.012093 -0.009966 -0.044629 0.047300 0.172603 -0.115821 -0.068896 -0.207294 -0.130440 -0.212169 -0.056248 0.268417 20.314083 23.547939 -3.560633 4.618960 15.168835 0.945386 22.225474 0.000010 5 H 2.277613 4.412741 8.190080 0.137635 0.925195 0.65130733E+01 0.61353762E+02 1.625525 1.535579 -1.169890 2.341045 0.996861 3.460833 9.809494 0.478918 1.357655 -0.691500 0.038854 0.001041 -0.006277 0.039372 0.002441 -0.002497 0.001268 0.009324 -0.007783 -0.005362 -0.001680 0.007042 1.667413 2.208399 -0.005413 -0.105436 1.315755 0.093528 1.478085 -0.000002 6 H 6.940613 0.840437 9.543165 0.421932 0.468736 0.28949701E+01 0.22547670E+02 1.106376 1.084948 -1.290405 2.461593 0.999774 2.122577 5.698927 0.515755 1.524774 -0.663362 -0.025892 0.013427 0.009990 0.030830 -0.010251 -0.003859 0.002140 0.016561 -0.017377 -0.010301 -0.006627 0.016928 1.108614 1.261301 -0.197201 -0.073082 1.093308 0.059637 0.971233 -0.000002 7 H 4.677370 7.759246 9.403426 0.131361 1.032745 0.76135396E+01 0.74916023E+02 1.775771 1.678815 -1.347339 2.248143 0.993125 3.778648 11.110799 0.448402 1.388195 -0.684533 0.020283 -0.032421 0.021970 0.044104 -0.006879 0.001283 -0.004895 -0.012421 -0.012033 -0.007561 -0.005202 0.012763 1.820546 1.705276 -0.362724 0.074208 2.103654 -0.390463 1.652707 -0.000002 8 H 5.870063 10.616239 0.330603 0.137635 0.925195 0.65130732E+01 0.61353761E+02 1.625525 1.535579 -1.169889 2.341045 0.996861 3.460833 9.809494 0.478918 1.357655 -0.691500 0.038854 -0.001042 0.006277 0.039372 -0.002441 0.002497 0.001268 0.009324 -0.007783 -0.005362 -0.001680 0.007042 1.667413 2.208399 0.005412 0.105436 1.315755 0.093528 1.478085 -0.000002 9 H 3.348163 1.314904 16.018884 0.421932 0.468736 0.28949725E+01 0.22547693E+02 1.106376 1.084949 -1.290405 2.461593 0.999774 2.122578 5.698930 0.515755 1.524773 -0.663362 -0.025892 -0.013427 -0.009990 0.030830 0.010251 0.003859 0.002140 0.016561 -0.017377 -0.010301 -0.006627 0.016928 1.108614 1.261302 0.197201 0.073082 1.093308 0.059637 0.971233 -0.000002 10 H 1.084920 5.128996 16.158623 0.131361 1.032746 0.76135485E+01 0.74916127E+02 1.775772 1.678816 -1.347338 2.248143 0.993125 3.778649 11.110801 0.448402 1.388194 -0.684533 0.020283 0.032421 -0.021970 0.044104 0.006879 -0.001283 -0.004895 -0.012421 -0.012033 -0.007561 -0.005202 0.012763 1.820547 1.705277 0.362724 -0.074208 2.103656 -0.390463 1.652708 -0.000002 11 H 4.907287 4.179420 8.851286 0.137635 0.925196 0.65130812E+01 0.61353847E+02 1.625525 1.535579 -1.169890 2.341044 0.996861 3.460834 9.809493 0.478919 1.357653 -0.691500 -0.038854 -0.001042 0.006277 0.039372 0.002441 -0.002497 0.001268 0.009324 -0.007783 -0.005362 -0.001680 0.007042 1.667413 2.208399 -0.005413 -0.105436 1.315755 0.093528 1.478084 -0.000002 12 H 0.244287 7.751724 7.498201 0.421931 0.468735 0.28949667E+01 0.22547636E+02 1.106376 1.084948 -1.290405 2.461593 0.999774 2.122576 5.698923 0.515755 1.524774 -0.663362 0.025893 -0.013427 -0.009990 0.030830 -0.010251 -0.003859 0.002140 0.016561 -0.017377 -0.010301 -0.006627 0.016928 1.108613 1.261301 -0.197200 -0.073082 1.093307 0.059637 0.971232 -0.000002 13 H 2.507530 0.832915 7.637940 0.131361 1.032745 0.76135389E+01 0.74916008E+02 1.775771 1.678815 -1.347339 2.248143 0.993125 3.778647 11.110793 0.448402 1.388194 -0.684533 -0.020283 0.032421 -0.021970 0.044104 -0.006879 0.001283 -0.004895 -0.012421 -0.012033 -0.007561 -0.005202 0.012763 1.820545 1.705276 -0.362724 0.074209 2.103654 -0.390463 1.652707 -0.000001 14 H 1.314837 -2.024078 16.710763 0.137636 0.925195 0.65130767E+01 0.61353797E+02 1.625525 1.535578 -1.169889 2.341045 0.996861 3.460833 9.809492 0.478919 1.357654 -0.691500 -0.038854 0.001042 -0.006277 0.039372 -0.002441 0.002497 0.001268 0.009324 -0.007783 -0.005362 -0.001680 0.007042 1.667413 2.208399 0.005412 0.105436 1.315755 0.093527 1.478084 -0.000002 15 H 3.836737 7.277257 1.022482 0.421931 0.468736 0.28949698E+01 0.22547663E+02 1.106375 1.084948 -1.290405 2.461593 0.999774 2.122577 5.698923 0.515755 1.524772 -0.663362 0.025893 0.013427 0.009990 0.030830 0.010251 0.003859 0.002140 0.016561 -0.017377 -0.010301 -0.006627 0.016928 1.108613 1.261300 0.197200 0.073082 1.093307 0.059637 0.971232 -0.000002 16 H 6.099980 3.463165 0.882743 0.131361 1.032746 0.76135482E+01 0.74916120E+02 1.775772 1.678815 -1.347339 2.248143 0.993125 3.778648 11.110796 0.448402 1.388194 -0.684533 -0.020283 -0.032421 0.021970 0.044104 0.006879 -0.001283 -0.004895 -0.012421 -0.012033 -0.007561 -0.005202 0.012763 1.820546 1.705276 0.362724 -0.074208 2.103655 -0.390463 1.652708 -0.000002 17 C 1.808439 5.040454 10.660567 0.629658 22.868252 0.24113623E+03 0.49557161E+04 7.445373 5.520089 -0.082463 2.033446 0.999299 22.055882 61.827623 0.628928 0.473872 -1.017196 0.019865 0.009271 0.048798 0.053496 -0.001510 -0.049696 -0.067660 -0.155815 -0.093080 -0.108445 -0.016638 0.125083 8.770837 10.757730 0.699510 1.530961 5.331368 2.710962 10.223411 0.000002 18 C 0.845663 4.677739 9.575032 -0.033469 38.445726 0.44218497E+03 0.10364473E+05 9.867026 6.997011 0.214666 2.081830 0.999434 27.044581 75.814438 0.629376 0.415195 -1.072736 -0.018941 -0.012461 -0.030252 0.037805 -0.008524 -0.013422 -0.003283 -0.015989 -0.009280 -0.020746 0.006925 0.013821 12.055076 14.132647 1.401879 2.021056 6.635066 4.093103 15.397516 -0.000004 19 C 6.651780 4.593016 9.771008 -0.008098 38.614984 0.44528993E+03 0.10485352E+05 9.989930 7.096099 -0.054312 1.999531 0.998830 27.093440 76.837896 0.613392 0.424060 -1.064050 0.009599 -0.002825 -0.028261 0.029980 -0.005967 0.010469 -0.012034 -0.060117 -0.061393 -0.030935 -0.012638 0.043572 12.121496 13.803306 0.140789 -1.430089 6.569830 3.931690 15.991354 -0.000004 20 C 5.941194 4.879295 11.054905 0.636260 21.747500 0.25296932E+03 0.52962674E+04 7.408102 5.780896 -0.386201 1.931906 0.998984 22.808016 65.933519 0.590541 0.495397 -0.999366 -0.015018 0.029999 0.033052 0.047095 -0.021935 0.113635 -0.030496 0.072399 -0.061304 -0.107137 -0.032100 0.139237 8.464350 6.917171 -0.212825 -3.334971 7.949698 1.598373 10.526181 -0.000000 21 C 1.364413 4.381488 8.319254 -0.121157 35.929132 0.44770853E+03 0.10653924E+05 9.657660 7.205167 -0.076226 1.955481 0.999175 29.607542 86.980245 0.591927 0.434835 -1.047736 -0.014011 -0.002337 0.006042 0.015436 -0.003721 -0.003196 -0.015753 -0.037266 -0.092537 -0.034960 -0.002924 0.037884 11.351993 10.986292 0.536031 0.715760 6.791368 4.436989 16.278319 -0.000011 22 C 2.532677 8.211045 10.805078 0.672768 21.961157 0.23605148E+03 0.48618602E+04 7.453405 5.601150 -0.384426 1.944245 0.998527 22.197906 63.843027 0.596666 0.498401 -0.996918 -0.018588 -0.020356 0.054205 0.060812 -0.002664 0.022526 0.101815 -0.075543 -0.022470 -0.094014 -0.028628 0.122642 8.696809 9.106689 0.198687 -0.637116 7.512259 -4.200347 9.471481 -0.000002 23 C 3.078011 9.012398 9.654786 -0.029648 38.380191 0.44627139E+03 0.10484897E+05 9.859915 7.021312 0.035905 2.017360 0.999153 27.297703 76.627419 0.629321 0.414256 -1.073287 0.024940 0.025917 -0.026987 0.044966 0.011218 0.028592 0.018997 0.027995 0.021643 -0.028629 -0.016091 0.044720 11.917502 10.493853 -1.230964 -3.552767 12.561942 -5.761783 12.696711 -0.000004 24 C 2.451488 -0.573113 9.150361 -0.036748 37.466933 0.45476879E+03 0.10735973E+05 9.655590 7.095030 -0.112542 1.967183 0.998845 27.560458 77.572988 0.625038 0.415096 -1.072650 0.040714 -0.012881 -0.015619 0.045470 0.011135 0.025813 0.009467 0.024826 0.032106 -0.022041 -0.016467 0.038508 11.188965 10.980137 -2.804024 -3.455830 11.565775 -3.380926 11.020982 -0.000006 25 C 1.303341 0.069476 9.870530 0.611443 21.455523 0.26017491E+03 0.54266097E+04 7.127356 5.770281 -0.213241 1.994547 0.999289 21.926861 61.074739 0.611904 0.479910 -1.018267 -0.061852 0.019690 -0.019703 0.067835 0.051267 0.014860 -0.046398 -0.066836 -0.116194 -0.079069 -0.011011 0.090080 7.648894 8.791229 -2.698841 0.061423 5.706073 0.221745 8.449380 -0.000002 26 C 4.226158 8.536843 9.023233 -0.123076 35.581580 0.46185020E+03 0.11036942E+05 9.420549 7.200833 0.084254 1.998188 0.999599 29.722835 86.493804 0.608783 0.421013 -1.059991 -0.010360 0.020959 -0.001756 0.023445 0.007230 0.036594 0.011759 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-1.131259 -0.009902 0.014254 0.097118 0.098657 0.047241 -0.044081 0.020100 -0.090349 -0.132891 -0.092197 0.004672 0.087524 11.574039 10.322247 1.157517 0.552702 13.505213 3.911196 10.894658 -0.000001 68 O 1.779700 8.922622 13.894678 -0.548996 29.317984 0.49062233E+03 0.11540701E+05 7.493412 6.862050 0.528358 2.223671 0.996543 27.374474 71.442896 0.723485 0.359908 -1.136979 0.048030 0.054924 -0.000200 0.072963 -0.039786 -0.075579 -0.084501 0.066280 0.002917 -0.139599 0.039490 0.100109 7.715960 6.828972 -1.159661 1.786795 7.971334 -1.749897 8.347575 -0.000015 69 O 4.877829 4.738280 14.606496 -0.671430 39.755012 0.67601085E+03 0.17223359E+05 9.281903 8.116867 0.153729 2.070235 0.995862 29.774354 80.797130 0.657790 0.365472 -1.132945 0.035887 -0.033647 0.056964 0.075265 -0.006279 0.003506 0.071687 0.023367 -0.163454 -0.099534 0.038658 0.060876 10.033293 13.852931 -1.812587 2.131053 7.955894 -2.061962 8.291053 -0.000007 70 O 6.960731 5.265800 14.038336 -0.659419 45.385983 0.69396027E+03 0.17847715E+05 10.272948 8.313896 -0.097259 1.991387 0.995280 29.974642 82.488858 0.637606 0.373513 -1.123589 0.011011 -0.086104 0.019796 0.089034 0.023037 -0.057487 0.068983 -0.032433 0.039817 -0.100683 0.013108 0.087575 11.828337 11.030436 3.453250 -4.329772 10.493060 -5.230236 13.961516 -0.000004 71 O 4.902976 1.899150 14.486524 -0.496610 24.393791 0.38357060E+03 0.84525518E+04 6.430558 5.921710 0.815723 2.318599 0.999461 26.058051 65.028342 0.810743 0.342831 -1.155173 0.019440 0.021692 -0.029777 0.041654 -0.084041 -0.012168 -0.016876 -0.147494 0.151166 -0.138731 0.049268 0.089463 6.461157 4.364723 0.370610 0.093321 5.411889 0.596317 9.606860 -0.000019 72 O 3.933014 1.703614 16.478831 -0.504804 24.197675 0.36871609E+03 0.80964250E+04 6.558897 5.870008 0.450353 2.261802 0.995558 24.649515 62.686126 0.795955 0.350442 -1.141605 0.040825 0.027430 -0.008380 0.049893 0.050837 -0.012657 -0.011183 0.102299 -0.144087 -0.054483 -0.043396 0.097880 6.846947 9.079612 2.333439 -1.760189 5.748392 -0.669584 5.712836 -0.000012 73 O 5.824080 3.159052 5.244821 -0.735796 48.018580 0.76390993E+03 0.20093953E+05 10.590076 8.654029 0.001994 1.994088 0.997634 31.433706 87.055415 0.633369 0.367643 -1.129742 0.045019 0.079616 0.042670 0.100927 0.005341 -0.047102 -0.037353 -0.109774 0.127658 -0.093028 0.007497 0.085531 12.168126 11.007142 -0.499647 -2.651783 8.389472 4.176781 17.107763 -0.000004 74 O 4.160057 3.649747 6.582909 -0.572378 35.612850 0.52647692E+03 0.12561588E+05 8.563711 7.094013 0.557569 2.242688 0.996430 27.164853 70.612907 0.716152 0.358456 -1.142007 0.011410 0.012196 0.066879 0.068933 -0.002886 -0.036508 -0.052804 -0.012443 -0.234555 -0.106627 0.038284 0.068342 9.576756 15.836038 -0.293617 0.141348 5.871908 1.094198 7.022323 -0.000010 75 O 1.378782 2.484724 5.616323 -0.760827 47.421191 0.84301817E+03 0.22713941E+05 10.477042 9.077843 -0.071084 1.968099 0.996119 32.010287 89.543879 0.620142 0.366572 -1.131259 0.009902 0.014254 0.097118 0.098657 -0.047241 0.044081 0.020100 -0.090349 -0.132891 -0.092197 0.004672 0.087524 11.574033 10.322238 -1.157516 -0.552704 13.505209 3.911198 10.894653 -0.000001 76 O 1.812750 4.626541 5.373995 -0.548995 29.317953 0.49062170E+03 0.11540682E+05 7.493405 6.862044 0.528359 2.223671 0.996543 27.374468 71.442857 0.723486 0.359908 -1.136979 -0.048030 0.054924 -0.000200 0.072962 0.039786 0.075579 -0.084502 0.066280 0.002918 -0.139599 0.039490 0.100109 7.715952 6.828965 1.159660 -1.786793 7.971327 -1.749895 8.347565 -0.000015 77 O 5.899521 0.442199 6.085813 -0.671431 39.755015 0.67601090E+03 0.17223361E+05 9.281904 8.116868 0.153730 2.070235 0.995862 29.774356 80.797137 0.657790 0.365472 -1.132945 -0.035887 -0.033647 0.056964 0.075265 0.006279 -0.003506 0.071687 0.023368 -0.163454 -0.099534 0.038658 0.060876 10.033293 13.852930 1.812585 -2.131054 7.955894 -2.061963 8.291056 -0.000007 78 O 3.816619 0.969720 5.517653 -0.659418 45.385980 0.69396027E+03 0.17847714E+05 10.272947 8.313895 -0.097259 1.991387 0.995280 29.974639 82.488841 0.637606 0.373513 -1.123589 -0.011011 -0.086104 0.019796 0.089033 -0.023037 0.057486 0.068983 -0.032433 0.039817 -0.100683 0.013107 0.087575 11.828336 11.030431 -3.453250 4.329769 10.493063 -5.230238 13.961513 -0.000005 79 O 5.874374 8.335970 5.965841 -0.496608 24.393705 0.38356880E+03 0.84525014E+04 6.430539 5.921693 0.815729 2.318601 0.999461 26.058020 65.028203 0.810745 0.342831 -1.155173 -0.019439 0.021692 -0.029777 0.041654 0.084041 0.012168 -0.016876 -0.147493 0.151165 -0.138730 0.049267 0.089463 6.461139 4.364711 -0.370608 -0.093320 5.411873 0.596314 9.606832 -0.000019 80 O 6.844336 8.140434 7.958148 -0.504805 24.197685 0.36871632E+03 0.80964314E+04 6.558900 5.870011 0.450352 2.261802 0.995558 24.649520 62.686147 0.795954 0.350442 -1.141605 -0.040825 0.027430 -0.008380 0.049893 -0.050837 0.012657 -0.011183 0.102300 -0.144087 -0.054483 -0.043396 0.097879 6.846949 9.079617 -2.333440 1.760189 5.748394 -0.669585 5.712837 -0.000013 81 O 2.231630 1.137029 3.275862 -0.735796 48.018581 0.76390998E+03 0.20093954E+05 10.590076 8.654029 0.001994 1.994088 0.997634 31.433704 87.055406 0.633369 0.367643 -1.129742 0.045019 -0.079616 -0.042670 0.100927 -0.005341 0.047102 -0.037353 -0.109774 0.127658 -0.093028 0.007497 0.085531 12.168126 11.007142 0.499649 2.651783 8.389475 4.176783 17.107760 -0.000004 82 O 0.567607 0.646334 1.937774 -0.572378 35.612847 0.52647688E+03 0.12561587E+05 8.563710 7.094012 0.557569 2.242688 0.996430 27.164853 70.612906 0.716152 0.358456 -1.142007 0.011410 -0.012197 -0.066879 0.068933 0.002886 0.036508 -0.052804 -0.012443 -0.234556 -0.106627 0.038285 0.068342 9.576756 15.836036 0.293614 -0.141349 5.871908 1.094197 7.022323 -0.000009 83 O 4.971232 1.811357 2.904360 -0.760827 47.421218 0.84301906E+03 0.22713970E+05 10.477045 9.077848 -0.071083 1.968099 0.996119 32.010292 89.543894 0.620141 0.366572 -1.131259 0.009902 -0.014254 -0.097118 0.098657 0.047241 -0.044081 0.020100 -0.090349 -0.132891 -0.092197 0.004672 0.087524 11.574037 10.322245 1.157516 0.552702 13.505210 3.911196 10.894657 -0.000001 84 O 5.405200 -0.330461 3.146688 -0.548996 29.317972 0.49062207E+03 0.11540693E+05 7.493409 6.862048 0.528358 2.223671 0.996543 27.374472 71.442882 0.723485 0.359908 -1.136979 -0.048030 -0.054924 0.000200 0.072963 -0.039786 -0.075579 -0.084501 0.066280 0.002917 -0.139599 0.039490 0.100109 7.715957 6.828969 -1.159661 1.786794 7.971331 -1.749896 8.347572 -0.000015 85 O 2.307071 3.853881 2.434870 -0.671430 39.755002 0.67601063E+03 0.17223352E+05 9.281901 8.116865 0.153731 2.070236 0.995862 29.774352 80.797116 0.657790 0.365472 -1.132945 -0.035887 0.033647 -0.056964 0.075265 -0.006279 0.003505 0.071687 0.023367 -0.163455 -0.099534 0.038658 0.060876 10.033290 13.852927 -1.812586 2.131052 7.955891 -2.061961 8.291051 -0.000007 86 O 0.224169 3.326361 3.003030 -0.659419 45.385964 0.69395993E+03 0.17847704E+05 10.272945 8.313893 -0.097259 1.991387 0.995280 29.974637 82.488834 0.637606 0.373513 -1.123589 -0.011011 0.086104 -0.019796 0.089034 0.023037 -0.057487 0.068983 -0.032433 0.039817 -0.100683 0.013107 0.087575 11.828333 11.030432 3.453248 -4.329770 10.493055 -5.230233 13.961511 -0.000005 87 O 2.281924 6.693011 2.554842 -0.496610 24.393744 0.38356963E+03 0.84525247E+04 6.430548 5.921701 0.815726 2.318600 0.999461 26.058036 65.028271 0.810744 0.342831 -1.155173 -0.019440 -0.021692 0.029777 0.041655 -0.084041 -0.012168 -0.016876 -0.147493 0.151166 -0.138731 0.049268 0.089463 6.461147 4.364716 0.370609 0.093320 5.411880 0.596315 9.606845 -0.000019 88 O 3.251886 6.888547 0.562535 -0.504805 24.197685 0.36871630E+03 0.80964307E+04 6.558899 5.870011 0.450352 2.261802 0.995558 24.649521 62.686147 0.795954 0.350442 -1.141605 -0.040825 -0.027430 0.008380 0.049893 0.050837 -0.012657 -0.011183 0.102300 -0.144087 -0.054483 -0.043396 0.097879 6.846949 9.079616 2.333440 -1.760190 5.748394 -0.669585 5.712838 -0.000013 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -0.000439 The total net atomic charge of the unit cell is 0.000001 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= 11668 The rms potential error without charges in kcal/mol is= 9.11201 The rms potential error with partial charges in kcal/mol is= 0.78349 The RRMSE value at monopole order= 0.08598 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.76393 The RRMSE value at monopole order with cloud penetration is= 0.08384 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.86803 The RRMSE value at dipole order= 0.09526 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.84183 The RRMSE value at dipole order with cloud penetration= 0.09239 ****************************************************** 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.