260 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 14.392000 0.000000 0.000000 }, { -1.481779 16.603009 0.000000 }, { -2.150083 -5.450891 18.742377 }] Gd 9.129135 10.689579 17.665627 1.927429 Gd 3.471242 4.945506 9.191262 1.955110 Gd 1.631003 0.462539 1.076750 1.927429 Gd 7.288896 6.206612 9.551115 1.955110 H 11.355316 -2.273528 15.284408 0.143170 H -0.152947 -1.093511 17.792138 0.135777 H 1.882446 0.805824 11.192948 0.146848 H -0.007813 4.018894 12.647356 0.143348 H 11.006651 1.303968 1.385062 0.148891 H 12.648582 -0.031751 4.801797 0.153011 H 7.985639 4.476187 6.964667 0.139068 H 5.515263 1.426186 6.336798 0.150766 H 8.053701 3.429812 12.720451 0.132902 H 4.253457 2.152521 12.727948 0.139391 H 8.419599 -3.508893 14.142998 0.144359 H 7.661450 -1.917321 17.724666 0.148106 H 7.375523 9.594981 14.939549 0.094588 H 6.903675 7.904952 13.483266 0.120440 H 7.718535 5.787221 13.914341 0.123121 H 9.604025 7.350400 17.085551 0.094505 H 10.124877 5.083692 16.498914 0.075161 H 3.336827 8.518885 8.923246 0.087588 H 1.963984 10.341214 8.645859 0.132173 H -0.315964 10.046300 8.660852 0.114856 H 0.272380 6.150078 9.395554 0.092773 H 12.137460 8.912438 9.185639 0.041375 H -0.595178 13.425646 3.457969 0.143170 H 10.913085 12.245629 0.950239 0.135777 H 8.877692 10.346294 7.549429 0.146848 H 10.767951 7.133224 6.095021 0.143348 H -0.246513 9.848150 17.357315 0.148891 H -1.888444 11.183869 13.940580 0.153011 H 2.774499 6.675931 11.777710 0.139068 H 5.244875 9.725932 12.405579 0.150765 H 2.706437 7.722306 6.021926 0.132902 H 6.506681 8.999597 6.014429 0.139391 H 2.340539 14.661011 4.599379 0.144358 H 3.098688 13.069439 1.017711 0.148106 H 3.384615 1.557137 3.802828 0.094588 H 3.856463 3.247166 5.259111 0.120440 H 3.041603 5.364897 4.828036 0.123121 H 1.156113 3.801718 1.656826 0.094505 H 0.635261 6.068426 2.243463 0.075161 H 7.423311 2.633233 9.819131 0.087588 H 8.796154 0.810904 10.096518 0.132173 H 11.076102 1.105818 10.081525 0.114856 H 10.487758 5.002040 9.346823 0.092773 H -1.377322 2.239680 9.556738 0.041376 C -2.041005 -2.965446 17.617834 0.647900 C -1.647790 -1.862751 16.680716 -0.001372 C 12.080734 -1.729733 15.481203 -0.103622 C -1.892473 -0.781916 14.562827 0.036176 C -0.789362 0.049235 14.787735 0.023381 C -0.156007 -0.127890 16.024732 0.055106 C -0.581395 -1.031349 16.961851 -0.116476 C -0.200557 0.941041 13.719420 0.009006 C 0.686912 0.405489 12.763559 0.050581 C 1.297527 1.198178 11.807698 -0.115368 C 1.053757 2.537321 11.770213 0.018867 C 0.169106 3.100377 12.688589 -0.116792 C -0.441509 2.307689 13.644450 0.044440 C 1.767121 3.396171 10.758124 0.585649 C 13.373212 0.524957 2.305312 0.631560 C 12.029943 0.644182 2.980038 0.013553 C 10.958098 1.139268 2.305312 -0.116316 C 9.766265 1.408171 3.036265 0.056559 C 9.630394 1.214693 4.329489 -0.004391 C 10.735080 0.542424 4.985472 0.038720 C 11.923146 0.329282 4.348231 -0.120707 C 8.538463 1.799553 5.172896 -0.004169 C 8.724497 2.992022 5.753910 0.037750 C 7.799343 3.643294 6.597317 -0.129438 C 6.616476 2.996778 6.822225 0.019557 C 6.344759 1.826363 6.222469 -0.126770 C 7.302861 1.230601 5.416547 0.041685 C 5.596370 3.626247 7.740602 0.630625 C 5.721388 4.114106 11.657758 0.657255 C 6.078039 2.994808 12.594877 -0.007464 C 7.406054 2.813927 12.988467 -0.124096 C 7.754753 1.727084 13.756905 0.057999 C 6.840414 0.738107 14.131752 0.017029 C 5.538887 0.974247 13.719420 0.010236 C 5.144862 2.055640 12.969725 -0.104787 C 7.262303 -0.537321 14.806478 0.004576 C 7.722272 -1.636374 14.075525 0.032337 C 8.143871 -2.790380 14.675281 -0.113977 C 8.152452 -2.917196 16.024732 0.025098 C 7.675272 -1.845648 16.793170 -0.104873 C 7.258787 -0.719397 16.174671 0.045672 C 8.743268 -4.120761 16.680716 0.593375 C 7.743544 8.756165 15.106356 0.131647 C 7.439101 7.750528 14.225464 -0.114022 C 7.935875 6.506304 14.450373 -0.042192 C 8.773526 6.372785 15.537431 -0.007088 C 9.035316 7.461187 16.362095 0.058824 C 9.477579 5.106757 15.837309 0.254087 C 2.411817 8.391117 8.940114 0.068420 C 1.600192 9.497317 8.790175 -0.094750 C 0.257861 9.320385 8.827660 -0.071993 C -0.234249 8.131671 9.090053 -0.044535 C 0.652300 6.992265 9.239992 0.088006 C -1.733971 8.148774 9.202507 0.345082 C 12.801143 14.117564 1.124543 0.647900 C 12.407928 13.014869 2.061661 -0.001372 C -1.320596 12.881851 3.261174 -0.103622 C 12.652611 11.934034 4.179550 0.036176 C 11.549500 11.102883 3.954642 0.023381 C 10.916145 11.280008 2.717645 0.055106 C 11.341533 12.183467 1.780526 -0.116476 C 10.960695 10.211077 5.022957 0.009006 C 10.073226 10.746629 5.978818 0.050581 C 9.462611 9.953940 6.934679 -0.115368 C 9.706381 8.614797 6.972164 0.018867 C 10.591032 8.051741 6.053788 -0.116792 C 11.201647 8.844429 5.097927 0.044440 C 8.993017 7.755947 7.984253 0.585649 C -2.613074 10.627161 16.437065 0.631560 C -1.269805 10.507936 15.762339 0.013553 C -0.197960 10.012850 16.437065 -0.116316 C 0.993873 9.743947 15.706112 0.056559 C 1.129744 9.937425 14.412888 -0.004391 C 0.025058 10.609694 13.756905 0.038720 C -1.163008 10.822836 14.394146 -0.120707 C 2.221675 9.352565 13.569481 -0.004169 C 2.035641 8.160096 12.988467 0.037750 C 2.960795 7.508824 12.145060 -0.129439 C 4.143662 8.155340 11.920152 0.019557 C 4.415379 9.325755 12.519908 -0.126770 C 3.457277 9.921517 13.325830 0.041685 C 5.163768 7.525871 11.001775 0.630625 C 5.038750 7.038012 7.084619 0.657255 C 4.682099 8.157310 6.147500 -0.007464 C 3.354084 8.338191 5.753910 -0.124096 C 3.005385 9.425034 4.985472 0.057999 C 3.919724 10.414011 4.610625 0.017029 C 5.221251 10.177871 5.022957 0.010236 C 5.615276 9.096478 5.772652 -0.104787 C 3.497835 11.689439 3.935899 0.004576 C 3.037866 12.788492 4.666852 0.032337 C 2.616267 13.942498 4.067096 -0.113977 C 2.607686 14.069314 2.717645 0.025098 C 3.084866 12.997766 1.949207 -0.104873 C 3.501351 11.871515 2.567706 0.045672 C 2.016870 15.272879 2.061661 0.593375 C 3.016594 2.395953 3.636021 0.131647 C 3.321037 3.401590 4.516913 -0.114022 C 2.824263 4.645814 4.292004 -0.042192 C 1.986612 4.779333 3.204946 -0.007088 C 1.724822 3.690931 2.380282 0.058824 C 1.282559 6.045361 2.905068 0.254087 C 8.348321 2.761001 9.802263 0.068420 C 9.159946 1.654801 9.952202 -0.094750 C 10.502277 1.831733 9.914717 -0.071993 C 10.994387 3.020447 9.652324 -0.044536 C 10.107838 4.159853 9.502385 0.088006 C 12.494109 3.003344 9.539870 0.345082 N 11.765709 -0.710110 13.288345 0.544826 N 0.967153 0.726066 16.399580 0.548494 N 0.992831 -1.028071 12.726074 0.538609 N -1.387505 2.942608 14.544085 0.564227 N 8.686333 1.980321 2.267828 0.542848 N 10.672806 0.255530 6.428635 0.550078 N 10.020069 3.738406 5.585228 0.552794 N 7.001304 -0.089241 4.816791 0.605383 N 9.182835 1.540252 14.056783 0.536274 N 4.459641 0.029628 14.113010 0.614393 N 7.758619 -1.615378 12.576135 0.540065 N 6.718935 0.363804 17.074305 0.545589 N 8.511386 8.628097 16.174671 -0.322016 N 1.966795 7.085931 9.146280 -0.352088 N -1.005571 11.862228 5.454032 0.544826 N 9.792985 10.426052 2.342797 0.548494 N 9.767307 12.180189 6.016303 0.538609 N 12.147643 8.209510 4.198292 0.564227 N 2.073805 9.171797 16.474549 0.542848 N 0.087332 10.896588 12.313742 0.550078 N 0.740069 7.413712 13.157149 0.552794 N 3.758834 11.241359 13.925586 0.605383 N 1.577303 9.611866 4.685594 0.536274 N 6.300497 11.122490 4.629367 0.614393 N 3.001519 12.767496 6.166242 0.540065 N 4.041203 10.788314 1.668072 0.545589 N 2.248752 2.524021 2.567706 -0.322016 N 8.793343 4.066187 9.596097 -0.352088 O 11.421293 -3.717605 17.235490 -0.607231 O -1.374768 -3.095694 18.693647 -0.672692 O 2.422982 2.816511 9.839748 -0.614301 O 1.756550 4.645168 10.859333 -0.631346 O 10.663103 -1.197298 13.250861 -0.316361 O 12.325390 -0.255183 12.294999 -0.337784 O 1.826614 0.264436 17.130533 -0.335195 O 1.049962 1.869922 16.005990 -0.323407 O 0.964744 -1.693136 13.756905 -0.346592 O 1.231837 -1.508863 11.639016 -0.312318 O -1.929414 2.304547 15.424976 -0.343687 O -1.576109 4.104318 14.431630 -0.321651 O 13.379738 0.364321 1.030831 -0.737196 O 0.014773 0.649633 2.961296 -0.548192 O 5.990362 4.452521 8.610248 -0.722149 O 4.397492 3.276789 7.686249 -0.579396 O 9.006823 2.812167 1.405678 -0.313386 O 7.552919 1.688169 2.530221 -0.325418 O 11.685660 0.319244 7.065876 -0.326886 O 9.609889 -0.052224 6.915937 -0.330978 O 10.466404 3.794110 4.423201 -0.372702 O 10.594549 4.107678 6.484862 -0.249761 O 7.753793 -0.804923 4.423201 -0.304515 O 5.881575 -0.339037 4.648109 -0.357891 O 6.615774 4.926107 11.434724 -0.653036 O 4.561660 4.067495 11.132972 -0.638433 O 8.775748 -4.182755 17.921461 -0.607658 O 7.762965 11.586792 15.934769 -0.628390 O 9.999295 2.018234 13.269603 -0.331591 O 9.483468 0.930447 15.068871 -0.318070 O 4.648914 -0.881034 14.675281 -0.281670 O 3.344678 0.428101 14.113010 -0.402429 O 7.703562 -0.566441 11.995121 -0.334524 O 7.975950 -2.680474 12.013864 -0.325857 O 6.673699 1.491056 16.680716 -0.321606 O 6.361808 0.042202 18.180106 -0.315984 O 9.227092 4.080068 15.200068 -0.344148 O 12.292717 7.197453 9.333704 -0.305359 O -0.661155 14.869723 1.506887 -0.607231 O 12.134906 14.247812 0.048730 -0.672692 O 8.337156 8.335607 8.902629 -0.614301 O 9.003588 6.506950 7.883044 -0.631346 O 0.097035 12.349416 5.491516 -0.316361 O -1.565252 11.407301 6.447378 -0.337784 O 8.933524 10.887682 1.611844 -0.335196 O 9.710176 9.282196 2.736387 -0.323407 O 9.795394 12.845254 4.985472 -0.346592 O 9.528301 12.660981 7.103361 -0.312318 O 12.689552 8.847571 3.317401 -0.343688 O 12.336247 7.047800 4.310747 -0.321650 O -2.619600 10.787797 17.711546 -0.737196 O 10.745365 10.502485 15.781081 -0.548192 O 4.769776 6.699597 10.132129 -0.722149 O 6.362646 7.875329 11.056128 -0.579396 O 1.753315 8.339951 17.336699 -0.313386 O 3.207219 9.463949 16.212156 -0.325417 O -0.925522 10.832874 11.676501 -0.326886 O 1.150249 11.204342 11.826440 -0.330978 O 0.293734 7.358008 14.319176 -0.372701 O 0.165589 7.044440 12.257515 -0.249761 O 3.006345 11.957041 14.319176 -0.304515 O 4.878563 11.491155 14.094268 -0.357891 O 4.144364 6.226011 7.307653 -0.653036 O 6.198478 7.084623 7.609405 -0.638433 O 1.984390 15.334873 0.820916 -0.607658 O 2.997173 -0.434674 2.807608 -0.628390 O 0.760843 9.133884 5.472774 -0.331591 O 1.276670 10.221671 3.673506 -0.318070 O 6.111224 12.033152 4.067096 -0.281669 O 7.415460 10.724017 4.629367 -0.402430 O 3.056576 11.718559 6.747256 -0.334524 O 2.784188 13.832592 6.728513 -0.325857 O 4.086439 9.661062 2.061661 -0.321607 O 4.398330 11.109916 0.562271 -0.315984 O 1.533046 7.072050 3.542309 -0.344148 O -1.532579 3.954665 9.408673 -0.305359 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 9.129135 10.689579 17.665627 1.927429 160.086947 0.38841883E+04 0.14150886E+06 20.048768 17.297219 1.640508 2.209228 0.997994 83.061027 207.902668 0.582022 0.288857 -1.300975 0.016057 0.040213 0.048998 0.065389 0.061312 -0.113883 -0.092319 0.120389 -0.004539 -0.130235 -0.061987 0.192222 23.587714 21.148163 -2.521630 2.986833 27.513555 -1.677261 22.101424 -0.000006 2 Gd 3.471242 4.945506 9.191262 1.955110 159.267956 0.37583531E+04 0.13549679E+06 19.886583 16.905451 1.847672 2.283926 0.997599 81.463444 201.354198 0.595782 0.285159 -1.308111 0.011448 -0.035351 -0.010715 0.038672 0.076319 0.159996 0.035630 0.152980 0.259851 -0.157631 -0.080980 0.238611 24.097439 24.087306 -0.737527 -5.730044 22.874044 -4.603996 25.330966 -0.000007 3 Gd 1.631003 0.462539 1.076750 1.927429 160.086953 0.38841885E+04 0.14150886E+06 20.048769 17.297220 1.640508 2.209228 0.997994 83.061029 207.902674 0.582022 0.288857 -1.300975 -0.016057 -0.040213 -0.048998 0.065389 0.061312 -0.113883 -0.092319 0.120388 -0.004539 -0.130235 -0.061987 0.192222 23.587715 21.148164 -2.521631 2.986833 27.513556 -1.677261 22.101425 -0.000006 4 Gd 7.288896 6.206612 9.551115 1.955110 159.267963 0.37583533E+04 0.13549680E+06 19.886583 16.905452 1.847672 2.283926 0.997599 81.463444 201.354202 0.595782 0.285159 -1.308111 -0.011448 0.035351 0.010715 0.038672 0.076319 0.159996 0.035630 0.152980 0.259851 -0.157631 -0.080980 0.238611 24.097440 24.087307 -0.737527 -5.730044 22.874045 -4.603996 25.330968 -0.000007 5 H 11.355316 -2.273528 15.284408 0.143170 0.971779 0.70241177E+01 0.67241877E+02 1.664360 1.582968 -1.190867 2.333711 0.996713 3.448873 9.765435 0.478271 1.337777 -0.695989 -0.031350 -0.027447 -0.005221 0.041993 0.009417 -0.001096 0.011655 0.000157 -0.018235 -0.016272 0.000730 0.015542 1.699847 1.946622 0.393833 0.123196 1.693946 -0.090186 1.458972 -0.000000 6 H -0.152947 -1.093511 17.792138 0.135777 1.106893 0.81120564E+01 0.79910985E+02 1.761504 1.658955 -1.328117 2.261101 0.995319 3.520454 9.870751 0.488721 1.272241 -0.710008 0.014590 -0.003525 0.036512 0.039477 -0.003566 0.008047 0.003554 -0.005195 0.033192 -0.013134 -0.001132 0.014266 1.799336 1.562503 0.082039 0.291776 1.499626 -0.184620 2.335881 0.000001 7 H 1.882446 0.805824 11.192948 0.146848 1.140288 0.85907905E+01 0.85456158E+02 1.781217 1.699100 -1.190218 2.337995 0.996411 3.365677 9.341967 0.488607 1.260190 -0.714969 0.028379 -0.013882 -0.031303 0.044474 -0.009774 -0.009212 0.006265 0.014548 0.007526 -0.013630 -0.004930 0.018560 1.806763 1.861655 -0.142303 -0.380118 1.724954 0.090915 1.833680 0.000002 8 H -0.007813 4.018894 12.647356 0.143348 1.026873 0.74930494E+01 0.72978277E+02 1.728983 1.635981 -1.377067 2.243290 0.994763 3.572267 10.238536 0.469507 1.339458 -0.695017 -0.002764 0.039347 -0.006214 0.039930 0.000072 0.008673 -0.004298 -0.014293 -0.011950 -0.013663 0.002749 0.010914 1.768787 1.493431 -0.058891 -0.101762 2.330304 -0.142907 1.482626 -0.000001 9 H 11.006651 1.303968 1.385062 0.148891 1.027276 0.70079162E+01 0.67254264E+02 1.733980 1.581761 -1.466453 2.197425 0.993416 3.636657 10.413922 0.476707 1.338826 -0.693719 0.006685 0.010642 -0.038534 0.040532 0.010718 -0.001070 -0.005192 0.009967 0.007851 -0.014027 0.001976 0.012051 1.837507 1.528693 -0.074232 -0.174808 1.342311 -0.150573 2.641517 -0.000001 10 H 12.648582 -0.031751 4.801797 0.153011 1.059376 0.78549248E+01 0.76254331E+02 1.684932 1.617067 -1.107531 2.383966 0.997659 3.219111 8.769656 0.505403 1.248376 -0.718083 0.036015 -0.017069 0.017282 0.043441 -0.009734 0.008812 -0.007054 0.009244 -0.025006 -0.013071 -0.006407 0.019478 1.698019 1.935101 -0.311109 0.143093 1.528327 -0.140758 1.630628 -0.000001 11 H 7.985639 4.476187 6.964667 0.139068 1.025540 0.73428387E+01 0.71959614E+02 1.798794 1.672645 -1.452436 2.204973 0.993089 3.812666 11.371970 0.437428 1.428811 -0.676232 0.005826 0.035821 0.009973 0.037637 0.002591 -0.001728 -0.001912 -0.007494 -0.016662 -0.006220 -0.001528 0.007748 1.885609 1.594960 0.115119 0.004857 2.370354 0.459436 1.691514 -0.000001 12 H 5.515263 1.426186 6.336798 0.150766 1.040644 0.74687779E+01 0.71511410E+02 1.651785 1.564591 -1.152065 2.356762 0.997603 3.208437 8.646325 0.520472 1.229088 -0.721754 -0.038099 -0.014753 0.010506 0.042185 0.008728 -0.003837 -0.008820 0.019614 -0.019832 -0.015855 -0.002518 0.018373 1.690003 2.046286 0.243687 -0.069072 1.603041 0.093893 1.420683 -0.000000 13 H 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12.336247 7.047800 4.310747 -0.321650 22.836412 0.32035678E+03 0.67633954E+04 6.319527 5.529505 0.894259 2.395062 0.998924 23.803316 58.555367 0.810598 0.357907 -1.140338 -0.005449 0.061939 -0.021894 0.065920 -0.002464 0.118059 0.000206 -0.076755 -0.191806 -0.156697 0.070155 0.086542 6.601173 5.245634 -1.384262 -0.483502 10.216649 0.006163 4.341236 -0.000003 235 O -2.619600 10.787797 17.711546 -0.737196 52.361029 0.84562760E+03 0.22788203E+05 11.215928 9.098635 -0.102322 1.954294 0.997768 31.894345 89.052845 0.619114 0.367117 -1.131517 0.020655 -0.056382 -0.063559 0.087438 -0.025348 -0.004568 -0.009519 -0.170037 0.047577 -0.096955 0.015004 0.081952 13.520281 10.249071 -1.033868 -3.991584 8.502206 1.885052 21.809567 -0.000002 236 O 10.745365 10.502485 15.781081 -0.548192 28.863595 0.44881488E+03 0.10296080E+05 7.357893 6.488698 0.626892 2.263019 0.998304 26.671058 68.117762 0.758966 0.351787 -1.146676 0.022761 0.005625 -0.045135 0.050862 -0.001354 0.065533 -0.023201 -0.068621 -0.146381 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0.34955427E+03 0.75515098E+04 6.195536 5.830387 0.827631 2.369540 0.998015 24.278304 60.650485 0.777456 0.364680 -1.133652 -0.043556 0.007144 0.001451 0.044162 0.021870 -0.100434 0.011913 0.013686 -0.378676 -0.170202 0.053844 0.116358 6.247784 7.544499 0.655511 -1.646421 4.939568 -0.551919 6.259287 0.000002 243 O 0.293734 7.358008 14.319176 -0.372701 23.831570 0.37047218E+03 0.80954303E+04 6.471876 5.940381 0.817041 2.348861 0.998396 24.820897 61.733698 0.784725 0.357194 -1.143080 -0.006834 -0.006193 -0.020650 0.022616 -0.089942 -0.096665 -0.024190 -0.129943 0.324041 -0.196151 0.051880 0.144270 6.681915 5.291734 0.486398 -2.106230 5.487353 0.393957 9.266658 -0.000001 244 O 0.165589 7.044440 12.257515 -0.249761 21.368459 0.29380202E+03 0.60788249E+04 6.097351 5.363629 1.142306 2.514360 0.998587 22.568366 55.220491 0.806208 0.367193 -1.131419 0.025376 0.002612 0.060304 0.065477 -0.072387 0.088598 0.042697 -0.112506 -0.010097 -0.154142 0.060777 0.093366 6.451248 5.594875 1.321455 2.006400 5.520411 1.923882 8.238457 -0.000005 245 O 3.006345 11.957041 14.319176 -0.304515 20.810495 0.29621002E+03 0.61475992E+04 5.962540 5.354341 0.757691 2.358425 0.999311 23.284186 57.255461 0.813124 0.362947 -1.133526 0.075080 -0.017738 -0.010762 0.077894 -0.084300 -0.056117 -0.046083 -0.036090 0.193872 -0.143817 0.053891 0.089926 6.207758 6.801726 -1.485525 -0.844497 7.605128 1.270628 4.216420 0.000001 246 O 4.878563 11.491155 14.094268 -0.357891 27.888498 0.35824310E+03 0.77471596E+04 7.270812 5.841121 1.040766 2.454188 0.998320 23.691386 58.233986 0.793041 0.357146 -1.145425 -0.068942 0.024535 0.014916 0.074682 0.057710 0.040451 -0.076331 0.157533 0.088554 -0.152432 0.061245 0.091187 8.437536 12.349126 4.022990 2.009025 7.996029 1.427768 4.967453 0.000001 247 O 4.144364 6.226011 7.307653 -0.653036 40.101664 0.65142450E+03 0.16448073E+05 9.369550 7.990762 0.081956 2.054883 0.996137 29.249139 79.079970 0.659951 0.367573 -1.131039 0.039893 0.036347 -0.052567 0.075338 0.004547 -0.031601 0.060472 -0.016259 -0.008356 -0.069118 0.000425 0.068693 10.614834 9.335005 1.943342 -1.140414 12.412949 -3.389641 10.096548 -0.000002 248 O 6.198478 7.084623 7.609405 -0.638433 41.394578 0.63357551E+03 0.15832759E+05 9.492761 7.804135 0.336684 2.141880 0.997245 28.779219 76.553290 0.679932 0.360481 -1.140431 -0.019848 0.022334 -0.053627 0.061389 -0.003023 -0.004574 0.066012 0.056479 -0.011605 -0.082049 0.028888 0.053161 11.044061 15.791216 -1.983632 4.404184 7.780267 -2.397317 9.560701 -0.000001 249 O 1.984390 15.334873 0.820916 -0.607658 35.695104 0.51339111E+03 0.12173451E+05 8.547980 6.938295 0.505731 2.199335 0.997735 27.916462 72.359350 0.734602 0.351632 -1.147421 0.039095 -0.076531 0.007649 0.086278 0.064139 0.011883 0.011254 0.110373 0.148757 -0.109582 0.038509 0.071073 9.878513 6.833424 -1.110360 0.638365 6.725624 -2.142465 16.076491 -0.000001 250 O 2.997173 -0.434674 2.807608 -0.628390 40.014265 0.58575710E+03 0.14375680E+05 9.357346 7.506387 0.238841 2.115525 0.995400 28.552422 75.648754 0.691862 0.360724 -1.138474 0.037433 -0.040913 0.065030 0.085464 0.010861 -0.033856 0.069147 0.024179 -0.112343 -0.096950 0.034552 0.062399 11.067356 9.313185 -3.685985 0.544653 15.768055 2.245705 8.120830 -0.000000 251 O 0.760843 9.133884 5.472774 -0.331591 26.138634 0.41197203E+03 0.92495510E+04 6.997216 6.364754 0.821226 2.372607 0.995805 24.484320 61.839064 0.739821 0.368746 -1.133393 0.021010 0.003379 -0.041841 0.046941 0.064185 -0.112390 0.026880 -0.090635 0.020141 -0.159259 0.056419 0.102840 7.310299 9.419876 1.068710 -2.198815 5.531560 -1.261401 6.979460 -0.000000 252 O 1.276670 10.221671 3.673506 -0.318070 24.081216 0.38427744E+03 0.85127281E+04 6.682348 6.184806 0.545117 2.277983 0.996105 24.580357 62.472460 0.740702 0.373283 -1.125449 -0.001844 -0.030767 0.017967 0.035677 -0.019225 0.055664 -0.020757 -0.206317 0.269194 -0.161346 0.048193 0.113153 6.922359 6.808616 -0.797829 1.336993 6.547179 -2.315787 7.411282 0.000005 253 O 6.111224 12.033152 4.067096 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4.648199 -0.079993 -0.171732 10.296091 -3.079470 7.378635 0.000002 256 O 2.784188 13.832592 6.728513 -0.325857 21.718178 0.30148033E+03 0.62602755E+04 6.045953 5.289020 0.738740 2.332009 0.998688 23.955890 58.180143 0.847713 0.347955 -1.150000 -0.009451 -0.035776 -0.023424 0.043794 -0.023968 0.003824 0.111330 0.010605 -0.401279 -0.184890 0.064303 0.120588 6.407554 4.227820 -0.015582 -0.109859 8.760359 2.259303 6.234484 0.000006 257 O 4.086439 9.661062 2.061661 -0.321607 21.714511 0.32700173E+03 0.69481816E+04 6.132093 5.620600 0.872626 2.386242 0.998938 23.999457 59.478359 0.795680 0.362282 -1.135411 -0.004836 0.040615 -0.028259 0.049714 0.034863 0.085044 -0.090485 -0.034678 -0.295442 -0.178540 0.071873 0.106667 6.202270 4.130376 -0.226398 -0.178944 8.884881 -1.128079 5.591555 0.000013 258 O 4.398330 11.109916 0.562271 -0.315984 22.426552 0.30782316E+03 0.64337650E+04 6.233481 5.398177 0.886454 2.388607 0.999135 23.823886 58.297239 0.825502 0.354997 -1.142756 -0.013989 -0.020348 0.038654 0.045868 0.054600 0.008418 -0.069821 0.220381 0.248106 -0.182749 0.079105 0.103644 6.541972 4.720004 0.070504 -1.868419 4.877071 -0.990300 10.028841 0.000006 259 O 1.533046 7.072050 3.542309 -0.344148 29.991516 0.41004971E+03 0.91816429E+04 7.689904 6.283572 0.778073 2.345808 0.998086 24.673469 61.924239 0.757555 0.361084 -1.141094 -0.019814 -0.066527 -0.042956 0.081631 0.083988 -0.104363 0.050754 -0.027964 0.058909 -0.164804 0.057185 0.107620 8.664461 5.341350 0.883085 0.819756 13.670430 4.473758 6.981601 0.000001 260 O -1.532579 3.954665 9.408673 -0.305359 21.063920 0.27035394E+03 0.54970440E+04 6.064990 5.120653 1.180870 2.515510 0.999448 22.718733 55.715531 0.828248 0.363705 -1.130310 -0.076074 -0.089829 0.016868 0.118916 -0.007169 0.034303 0.030371 -0.065492 0.488330 -0.120024 -0.050851 0.170875 6.606758 7.331718 3.009454 0.097135 8.316648 -0.677843 4.171908 -0.000006 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000115 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= 155113 The rms potential error without charges in kcal/mol is= 8.69919 The rms potential error with partial charges in kcal/mol is= 2.58115 The RRMSE value at monopole order= 0.29671 The rms potential error with partial charges and cloud penetration in kcal/mol is= 2.58454 The RRMSE value at monopole order with cloud penetration is= 0.29710 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 1.12213 The RRMSE value at dipole order= 0.12899 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 1.11100 The RRMSE value at dipole order with cloud penetration= 0.12771 ****************************************************** 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.