260 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 14.636000 0.000000 0.000000 }, { -0.907562 19.244812 0.000000 }, { -0.907562 -3.802654 18.865381 }] Gd 4.092187 5.025592 18.534671 1.963250 Gd 1.410689 -1.734058 10.276539 1.963250 Gd 8.728689 10.416566 0.330710 1.963250 Gd 11.410187 17.176216 8.588842 1.963250 H 6.147549 5.450090 2.492117 0.139265 H 9.674849 7.195982 3.120334 0.136629 H 10.825268 0.217321 4.488074 0.152171 H 9.308360 1.761393 7.883843 0.149421 H 8.864969 5.015750 16.218568 0.148253 H 6.555684 1.764848 15.877105 0.152808 H 0.749246 5.630968 18.789919 0.084361 H -0.998774 7.033808 18.589946 0.131612 H 1.618112 10.067204 18.444683 0.141313 H 3.300769 8.534259 18.640883 0.082898 H -0.827187 10.605252 18.429591 0.063651 H -0.644673 14.076079 13.030319 0.139265 H 10.464027 13.805225 11.194717 0.136629 H 9.313608 11.085512 17.765529 0.152171 H 10.830516 8.061793 15.580918 0.149421 H 11.273907 0.534436 10.743834 0.148253 H 13.583192 0.226809 13.998113 0.152808 H 4.753630 -1.864656 9.632664 0.084361 H 6.501650 -1.391433 8.296995 0.131612 H 3.884764 -0.649654 5.352109 0.141313 H 2.202107 -1.144886 6.816062 0.082898 H 6.330063 -0.528544 4.827651 0.063651 H 6.673327 9.992068 16.373264 0.139265 H 3.146027 8.246176 15.745047 0.136629 H 1.995608 15.224837 14.377307 0.152171 H 3.512516 13.680765 10.981538 0.149421 H 3.955907 10.426408 2.646813 0.148253 H 6.265192 13.677310 2.988276 0.152808 H 12.071630 9.811190 0.075462 0.084361 H 13.819650 8.408350 0.275435 0.131612 H 11.202764 5.374954 0.420698 0.141313 H 9.520107 6.907899 0.224498 0.082898 H 13.648063 4.836906 0.435790 0.063651 H 13.465549 1.366079 5.835062 0.139265 H 2.356849 1.636933 7.670664 0.136629 H 3.507268 4.356646 1.099852 0.152171 H 1.990360 7.380365 3.284463 0.149421 H 1.546969 14.907722 8.121547 0.148253 H -0.762316 15.215349 4.867268 0.152808 H 8.067246 17.306814 9.232717 0.084361 H 6.319226 16.833591 10.568386 0.131612 H 8.936112 16.091812 13.513272 0.141313 H 10.618769 16.587044 12.049319 0.082898 H 6.490813 15.970702 14.037730 0.063651 C 7.415601 7.731803 1.884652 0.663200 C 7.837219 6.546723 2.675111 0.000338 C 7.010496 5.441704 2.839240 -0.097996 C 7.483498 4.308734 3.533486 0.028014 C 8.735469 4.236970 4.090015 0.026708 C 9.543143 5.338025 3.878722 0.046763 C 9.100887 6.471825 3.209001 -0.122886 C 9.213759 2.996345 4.831424 0.005524 C 9.903026 1.998812 4.252257 0.041422 C 10.383539 0.902004 4.938957 -0.114115 C 10.198998 0.831493 6.319903 0.028045 C 9.475546 1.814576 6.970758 -0.116159 C 9.010179 2.867386 6.235008 0.050714 C 10.819144 -0.291980 7.119795 0.590210 C 6.488128 4.090257 17.076943 0.646514 C 7.565987 3.483793 16.190270 0.015319 C 8.717593 4.154339 15.899743 -0.117995 C 9.672351 3.504985 15.101737 0.038373 C 9.536828 2.249042 14.620670 0.007755 C 8.354862 1.585457 14.924403 0.031834 C 7.353064 2.207039 15.697884 -0.122441 C 0.930487 6.539898 18.710685 0.096203 C -0.129451 7.367147 18.597493 -0.142861 C 0.117813 8.737123 18.493733 0.087237 C 1.415461 9.162860 18.510712 -0.148971 C 2.423401 8.225535 18.625791 0.109027 C -1.017596 9.695445 18.465435 0.263788 C 12.723275 15.122420 10.913623 0.663200 C 12.301657 14.113381 11.919148 0.000338 C 13.128380 13.734143 12.969949 -0.097996 C 12.655378 12.829717 13.943403 0.028014 C 11.403407 12.269981 13.903786 0.026708 C 10.595733 12.694669 12.866190 0.046763 C 11.037989 13.575217 11.887077 -0.122886 C 10.925117 11.298049 14.973453 0.005524 C 10.235850 11.668691 16.065758 0.041422 C 9.755337 10.778808 17.005254 -0.114115 C 9.939878 9.411156 16.801508 0.028045 C 10.663330 8.967384 15.709203 -0.116160 C 11.128697 9.896656 14.822530 0.050714 C 9.319732 8.405044 17.744777 0.590210 C 13.650748 -0.489887 11.481471 0.646514 C 12.572889 0.259471 12.251178 0.015319 C 11.421283 0.676765 11.651259 -0.117995 C 10.466525 1.330729 12.445492 0.038373 C 10.602048 1.554145 13.771728 0.007756 C 11.784014 1.125281 14.362215 0.031834 C 12.785812 0.489871 13.600053 -0.122441 C 4.572389 -1.607385 8.757310 0.096203 C 5.632327 -1.332965 7.968737 -0.142861 C 5.385063 -0.960552 6.646274 0.087237 C 4.087415 -0.893073 6.225576 -0.148971 C 3.079475 -1.191093 7.121681 0.109027 C 6.520472 -0.743454 5.712437 0.263788 C 5.405275 7.710355 16.980729 0.663199 C 4.983657 8.895435 16.190270 0.000338 C 5.810380 10.000454 16.026141 -0.097996 C 5.337378 11.133424 15.331895 0.028014 C 4.085407 11.205188 14.775366 0.026708 C 3.277733 10.104133 14.986659 0.046763 C 3.719989 8.970333 15.656380 -0.122886 C 3.607117 12.445813 14.033957 0.005524 C 2.917850 13.443346 14.613124 0.041422 C 2.437337 14.540154 13.926424 -0.114115 C 2.621878 14.610665 12.545478 0.028045 C 3.345330 13.627582 11.894623 -0.116159 C 3.810697 12.574772 12.630373 0.050714 C 2.001732 15.734138 11.745586 0.590210 C 6.332748 11.351901 1.788438 0.646514 C 5.254889 11.958365 2.675111 0.015319 C 4.103283 11.287819 2.965638 -0.117995 C 3.148525 11.937173 3.763644 0.038373 C 3.284048 13.193116 4.244711 0.007755 C 4.466014 13.856701 3.940978 0.031834 C 5.467812 13.235119 3.167497 -0.122441 C 11.890389 8.902260 0.154696 0.096203 C 12.950327 8.075011 0.267888 -0.142861 C 12.703063 6.705035 0.371648 0.087237 C 11.405415 6.279298 0.354669 -0.148971 C 10.397475 7.216623 0.239590 0.109027 C 13.838472 5.746713 0.399946 0.263788 C 0.097601 0.319738 7.951758 0.663199 C 0.519219 1.328777 6.946233 0.000338 C -0.307504 1.708015 5.895432 -0.097996 C 0.165498 2.612441 4.921978 0.028014 C 1.417469 3.172177 4.961595 0.026708 C 2.225143 2.747489 5.999191 0.046763 C 1.782887 1.866941 6.978304 -0.122886 C 1.895759 4.144109 3.891928 0.005524 C 2.585026 3.773467 2.799623 0.041422 C 3.065539 4.663350 1.860127 -0.114115 C 2.880998 6.031002 2.063873 0.028045 C 2.157546 6.474774 3.156178 -0.116160 C 1.692179 5.545502 4.042851 0.050714 C 3.501144 7.037114 1.120604 0.590210 C -0.829872 15.932045 7.383910 0.646514 C 0.247987 15.182687 6.614203 0.015319 C 1.399593 14.765393 7.214122 -0.117995 C 2.354351 14.111429 6.419889 0.038373 C 2.218828 13.888013 5.093653 0.007756 C 1.036862 14.316877 4.503166 0.031834 C 0.035064 14.952287 5.265328 -0.122441 C 8.248487 17.049543 10.108071 0.096203 C 7.188549 16.775123 10.896644 -0.142861 C 7.435813 16.402710 12.219107 0.087237 C 8.733461 16.335231 12.639805 -0.148971 C 9.741401 16.633251 11.743700 0.109027 C 6.300404 16.185612 13.152944 0.263788 N 6.492841 3.200580 3.674976 0.545597 N 10.945308 5.366862 4.337151 0.536025 N 10.201297 1.993679 2.788303 0.524031 N 8.204062 3.849087 6.950006 0.531661 N 10.882365 4.325594 14.792345 0.545259 N 8.106835 0.202039 14.569734 0.575254 N 2.231402 6.907877 18.718231 -0.335568 N -0.989965 12.472052 15.001751 0.545597 N 9.193568 12.250976 12.747338 0.536025 N 9.937579 13.102767 16.360058 0.524031 N 11.934814 9.389733 13.718905 0.531661 N 9.256511 1.796169 11.702196 0.545259 N 12.032041 1.199603 15.788437 0.575254 N 3.271474 -1.542071 8.395095 -0.335568 N 6.328035 12.241578 15.190405 0.545597 N 1.875568 10.075296 14.528230 0.536025 N 2.619579 13.448479 16.077078 0.524031 N 4.616814 11.593071 11.915375 0.531661 N 1.938511 11.116564 4.073036 0.545259 N 4.714041 15.240119 4.295647 0.575254 N 10.589474 8.534281 0.147150 -0.335568 N 13.810841 2.970106 3.863630 0.545597 N 3.627308 3.191182 6.118043 0.536025 N 2.883297 2.339391 2.505323 0.524031 N 0.886062 6.052425 5.146476 0.531661 N 3.564365 13.645989 7.163185 0.545259 N 0.788835 14.242555 3.076944 0.575254 N 9.549402 16.984229 10.470286 -0.335568 O 6.327280 7.618701 1.280959 -0.628609 O 8.187275 8.702479 1.871446 -0.665186 O 10.763750 -0.244257 8.372456 -0.635202 O 11.330034 -1.240353 6.497237 -0.602191 O 5.637854 3.099184 2.822261 -0.329181 O 6.597836 2.479314 4.627678 -0.321384 O 11.674671 6.257927 3.878722 -0.329830 O 11.320376 4.501154 5.089880 -0.314724 O 10.118191 3.080716 2.197817 -0.357342 O 10.561266 0.948576 2.273278 -0.289485 O 8.154178 5.003541 6.540628 -0.335467 O 7.620964 3.483631 7.970623 -0.321085 O 6.833139 5.008992 17.856083 -0.721593 O 5.345031 3.645090 16.984503 -0.581061 O 11.272712 5.066679 15.641287 -0.305888 O 11.451334 4.118268 13.749090 -0.325825 O 9.095045 -0.552288 14.598032 -0.393367 O 7.076242 -0.223976 14.439563 -0.267319 O 12.453808 9.350629 18.486187 -0.336712 O -0.824404 15.691862 11.143781 -0.628609 O 11.951601 15.327165 9.964694 -0.665186 O 9.375126 7.186509 17.450477 -0.635202 O 8.808842 8.827934 18.797466 -0.602191 O -0.134978 13.287920 15.269639 -0.329181 O -1.094960 11.395616 15.520549 -0.321384 O 8.464205 12.876435 11.964425 -0.329830 O 8.818500 11.342030 13.447244 -0.314724 O 10.020685 13.896403 15.411130 -0.357342 O 9.577610 13.401132 17.486322 -0.289484 O 11.984698 10.019154 12.668103 -0.335468 O 12.517912 8.317027 13.875488 -0.321085 O 13.305737 -1.072129 10.426896 -0.721593 O 0.157845 -0.487231 11.936127 -0.581061 O 8.866164 1.110398 10.807977 -0.305888 O 8.687542 2.777889 12.111575 -0.325825 O 11.043831 1.022812 16.522301 -0.393367 O 13.062634 1.243029 16.231774 -0.267319 O 7.685068 -0.831930 6.046355 -0.336712 O 6.493596 7.823457 17.584422 -0.628609 O 4.633601 6.739679 16.993935 -0.665186 O 2.057126 15.686415 10.492925 -0.635202 O 1.490842 16.682511 12.368144 -0.602191 O 7.183022 12.342974 16.043120 -0.329181 O 6.223040 12.962844 14.237703 -0.321384 O 1.146205 9.184231 14.986659 -0.329831 O 1.500500 10.941004 13.775501 -0.314724 O 2.702685 12.361442 16.667564 -0.357342 O 2.259610 14.493582 16.592103 -0.289485 O 4.666698 10.438617 12.324753 -0.335468 O 5.199912 11.958527 10.894758 -0.321085 O 5.987737 10.433166 1.009298 -0.721593 O 7.475845 11.797068 1.880878 -0.581061 O 1.548164 10.375479 3.224094 -0.305888 O 1.369542 11.323890 5.116291 -0.325825 O 3.725831 15.994446 4.267349 -0.393367 O 5.744634 15.666134 4.425818 -0.267319 O 0.367068 6.091529 0.379194 -0.336712 O 13.645280 -0.249704 7.721600 -0.628609 O 0.869275 0.114993 8.900687 -0.665186 O 3.445750 8.255649 1.414904 -0.635202 O 4.012034 6.614224 0.067915 -0.602191 O 12.955854 2.154238 3.595742 -0.329181 O 13.915836 4.046542 3.344832 -0.321384 O 4.356671 2.565723 6.900956 -0.329831 O 4.002376 4.100128 5.418137 -0.314724 O 2.800191 1.545755 3.454251 -0.357342 O 3.243266 2.041026 1.379059 -0.289484 O 0.836178 5.423004 6.197278 -0.335468 O 0.302964 7.125131 4.989893 -0.321085 O -0.484861 16.514287 8.438485 -0.721593 O 12.663031 15.929389 6.929254 -0.581061 O 3.954712 14.331760 8.057404 -0.305888 O 4.133334 12.664269 6.753806 -0.325825 O 1.777045 14.419346 2.343080 -0.393367 O -0.241758 14.199129 2.633607 -0.267319 O 5.135808 16.274088 12.819026 -0.336712 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 4.092187 5.025592 18.534671 1.963250 159.741350 0.35918891E+04 0.12816709E+06 19.996350 16.551263 1.833030 2.277731 0.998027 81.329118 200.652719 0.600181 0.286003 -1.305818 0.020117 -0.025597 -0.018302 0.037348 0.073865 0.177528 0.032176 0.117869 0.389807 -0.174262 -0.089978 0.264240 25.286098 26.676670 -1.485125 -5.338764 28.312232 -5.958631 20.869393 0.000001 2 Gd 1.410689 -1.734058 10.276539 1.963250 159.741336 0.35918889E+04 0.12816708E+06 19.996349 16.551262 1.833030 2.277731 0.998027 81.329117 200.652714 0.600181 0.286003 -1.305818 -0.020117 0.012883 0.028709 0.037348 0.159433 0.107487 0.078831 -0.113593 -0.304579 -0.174262 -0.089978 0.264240 25.286096 26.676664 -4.940053 -2.510746 23.468337 -6.935006 25.713286 0.000001 3 Gd 8.728689 10.416566 0.330710 1.963250 159.741343 0.35918889E+04 0.12816708E+06 19.996350 16.551262 1.833030 2.277731 0.998027 81.329117 200.652714 0.600181 0.286003 -1.305818 -0.020117 0.025597 0.018302 0.037348 0.073865 0.177528 0.032176 0.117869 0.389807 -0.174262 -0.089978 0.264240 25.286097 26.676669 -1.485125 -5.338764 28.312231 -5.958631 20.869392 0.000001 4 Gd 11.410187 17.176216 8.588842 1.963250 159.741334 0.35918889E+04 0.12816708E+06 19.996349 16.551262 1.833030 2.277731 0.998027 81.329116 200.652712 0.600181 0.286003 -1.305818 0.020117 -0.012883 -0.028709 0.037348 0.159433 0.107487 0.078831 -0.113593 -0.304579 -0.174262 -0.089978 0.264240 25.286096 26.676664 -4.940053 -2.510746 23.468337 -6.935006 25.713286 0.000001 5 H 6.147549 5.450090 2.492117 0.139265 0.966613 0.68438671E+01 0.65140669E+02 1.658414 1.561256 -1.287870 2.287506 0.995346 3.493050 9.886273 0.481812 1.335605 -0.695750 -0.037709 0.006613 -0.017536 0.042109 -0.003652 0.004459 0.001467 0.020574 0.009144 -0.012763 0.001282 0.011480 1.712951 2.236877 -0.018910 0.281890 1.500587 -0.164221 1.401390 -0.000000 6 H 9.674849 7.195982 3.120334 0.136629 1.166909 0.88210466E+01 0.88266486E+02 1.790581 1.704874 -1.357887 2.244544 0.995362 3.497651 9.714595 0.495375 1.235651 -0.719000 0.019033 0.037360 -0.000374 0.041931 0.013595 -0.001817 0.003355 -0.016475 -0.010161 -0.015102 -0.002685 0.017787 1.831119 1.876740 0.305035 -0.030621 2.065291 -0.263276 1.551325 -0.000000 7 H 10.825268 0.217321 4.488074 0.152171 1.140117 0.85372063E+01 0.84980263E+02 1.796540 1.706104 -1.194603 2.340154 0.996370 3.375343 9.440671 0.481257 1.278576 -0.710793 0.020122 -0.036745 -0.015751 0.044757 -0.008735 -0.006816 0.010165 -0.009707 -0.031604 -0.015444 -0.004687 0.020131 1.832634 1.734842 -0.303617 -0.146113 1.975765 0.134142 1.787295 -0.000000 8 H 9.308360 1.761393 7.883843 0.149421 1.022664 0.72901811E+01 0.70280175E+02 1.705169 1.599494 -1.361051 2.258024 0.994670 3.453372 9.739724 0.482784 1.316007 -0.700445 -0.004802 -0.007362 0.038312 0.039307 0.009029 0.001101 0.000551 -0.007595 0.029662 -0.014754 0.004635 0.010119 1.770854 1.429873 -0.086724 -0.067630 1.494255 -0.220136 2.388432 0.000000 9 H 8.864969 5.015750 16.218568 0.148253 1.059115 0.75302593E+01 0.73774016E+02 1.797499 1.663455 -1.448513 2.215419 0.993410 3.646328 10.642149 0.453700 1.377982 -0.686905 0.001097 0.038717 0.011749 0.040475 -0.001578 0.000822 -0.001889 -0.014889 -0.011127 -0.005949 -0.003803 0.009752 1.907817 1.564734 0.066846 -0.051125 2.517444 0.448916 1.641273 0.000000 10 H 6.555684 1.764848 15.877105 0.152808 1.029268 0.74487381E+01 0.70796692E+02 1.598200 1.531064 -1.134434 2.368620 0.997619 3.112632 8.176789 0.546060 1.180145 -0.734015 -0.039465 -0.015443 0.010848 0.043746 0.008542 -0.004893 -0.008774 0.012598 -0.018781 -0.013792 -0.003118 0.016910 1.614833 1.882982 0.224779 -0.202805 1.564450 0.074369 1.397066 0.000000 11 H 0.749246 5.630968 18.789919 0.084361 1.302960 0.92937365E+01 0.94501968E+02 1.955022 1.768736 -1.007136 2.389923 0.997160 3.668410 10.372501 0.477187 1.262312 -0.713023 -0.015079 -0.042617 0.009296 0.046152 0.005785 -0.000736 -0.000946 -0.006533 -0.033959 -0.011382 -0.000982 0.012363 2.081100 1.777525 0.252329 0.038050 2.963468 -0.209683 1.502308 0.000000 12 H -0.998774 7.033808 18.589946 0.131612 0.994703 0.68047819E+01 0.64355684E+02 1.664967 1.538406 -1.007708 2.410955 0.997970 3.374367 9.366736 0.496563 1.304244 -0.703379 -0.032704 -0.015123 -0.001987 0.036086 0.011991 0.001185 -0.001429 0.002705 -0.023526 -0.009856 -0.006133 0.015988 1.749987 2.333249 0.408947 0.084292 1.633810 -0.021877 1.282900 0.000000 13 H 1.618112 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0.050159 12.482115 8.482934 1.177871 -1.114882 21.547130 -1.590008 7.416280 0.000000 245 O 4.012034 6.614224 0.067915 -0.602191 29.847721 0.45198562E+03 0.10399991E+05 7.523408 6.477634 0.669206 2.255583 0.998643 27.598970 70.880467 0.764642 0.348128 -1.148249 -0.017342 -0.080686 0.025984 0.086522 -0.025763 0.003706 0.045645 0.114931 0.072873 -0.092774 0.039278 0.053495 8.370754 8.455790 0.772552 -3.012686 7.080376 -0.151026 9.576097 0.000001 246 O 12.955854 2.154238 3.595742 -0.329181 24.646254 0.34634511E+03 0.74556262E+04 6.713203 5.787150 0.656613 2.316351 0.997461 24.116981 59.895474 0.784656 0.362620 -1.136678 0.023384 0.033892 0.000381 0.041178 0.081005 -0.054483 0.098461 0.058938 -0.098885 -0.164962 0.060155 0.104808 7.253227 10.519145 2.919749 1.415473 6.309501 0.304753 4.931035 -0.000001 247 O 13.915836 4.046542 3.344832 -0.321384 26.457963 0.41155839E+03 0.92449868E+04 7.097816 6.396790 0.670716 2.324509 0.996724 24.349570 61.667768 0.731320 0.372841 -1.129407 -0.007533 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6.185727 0.654535 2.299156 0.997698 25.037589 63.455831 0.749809 0.367825 -1.131010 0.005807 0.027813 -0.026140 0.038608 0.051067 0.032118 -0.132891 0.103996 0.122098 -0.177619 0.049008 0.128611 7.287322 5.045061 -0.160708 -0.504451 8.639403 -3.001769 8.177503 -0.000000 251 O 3.243266 2.041026 1.379059 -0.289484 21.154522 0.28890623E+03 0.59380100E+04 5.964603 5.191008 0.811666 2.367665 0.999047 23.490667 56.833513 0.852009 0.349766 -1.148045 0.002880 0.012813 0.035991 0.038313 0.037171 -0.027088 0.060662 0.240928 0.265934 -0.185412 0.072281 0.113130 6.322947 4.607282 -0.481823 -1.112311 5.622971 1.992897 8.738589 -0.000003 252 O 0.836178 5.423004 6.197278 -0.335468 22.006338 0.33837588E+03 0.72569220E+04 6.194914 5.716378 0.741017 2.334662 0.998063 24.479718 61.097577 0.788641 0.362138 -1.134688 -0.001962 0.029728 -0.029224 0.041733 0.100927 0.067661 -0.099926 -0.015560 0.160320 -0.186275 0.062673 0.123602 6.239072 4.366068 -0.103006 -0.499063 6.356739 -1.924439 7.994409 -0.000002 253 O 0.302964 7.125131 4.989893 -0.321085 23.560761 0.34112980E+03 0.73263914E+04 6.499506 5.736614 0.691103 2.315048 0.998328 24.430629 60.897981 0.788339 0.361762 -1.135670 0.014450 -0.037535 0.012450 0.042103 -0.024665 0.092932 -0.002662 -0.036872 -0.462531 -0.189179 0.070543 0.118635 6.749641 6.165204 -2.358739 -0.109104 9.495272 -0.177838 4.588448 -0.000000 254 O -0.484861 16.514287 8.438485 -0.721593 51.021943 0.85789546E+03 0.23260874E+05 11.107283 9.259234 -0.298438 1.894249 0.996297 32.047026 90.497234 0.602792 0.374755 -1.122867 0.000440 -0.057374 -0.064941 0.086656 0.034190 0.010446 -0.047842 -0.159010 0.051208 -0.098858 -0.003267 0.102125 13.260047 10.633301 -0.905779 -2.032856 11.059197 4.761230 18.087644 0.000000 255 O 12.663031 15.929389 6.929254 -0.581061 27.872491 0.40876370E+03 0.91603599E+04 7.141932 6.118061 0.623094 2.255287 0.998471 26.734545 67.477561 0.795938 0.343389 -1.153664 0.028593 -0.017355 -0.054211 0.063700 0.022230 0.032214 -0.067397 0.009985 -0.059770 -0.090442 0.029033 0.061409 7.986724 11.892732 -1.844279 -0.034911 5.788417 0.837140 6.279024 0.000001 256 O 3.954712 14.331760 8.057404 -0.305888 23.234660 0.31529903E+03 0.66192055E+04 6.399608 5.479432 1.143368 2.489119 0.999160 23.404057 57.101219 0.817040 0.357092 -1.142880 -0.019678 -0.040042 -0.026488 0.051886 0.116397 -0.033611 0.041203 -0.076963 0.242759 -0.173459 0.072537 0.100922 7.103320 5.223975 0.868389 2.075849 6.186477 2.736585 9.899508 0.000001 257 O 4.133334 12.664269 6.753806 -0.325825 21.285698 0.31235468E+03 0.65577737E+04 6.006067 5.447549 0.772043 2.347000 0.998729 24.045669 59.130743 0.818865 0.356275 -1.140789 -0.015814 0.026152 0.025141 0.039574 -0.037816 -0.136520 0.004682 -0.160570 -0.092576 -0.187703 0.065126 0.122577 6.198173 5.086914 -2.022639 -0.436868 7.409412 1.643450 6.098194 0.000001 258 O 1.777045 14.419346 2.343080 -0.393367 23.175279 0.37870887E+03 0.83234946E+04 6.376157 6.022489 0.910074 2.379790 0.998659 24.932105 62.250266 0.775940 0.359152 -1.141182 -0.029261 0.017832 0.007373 0.035051 0.008681 -0.142595 -0.010850 -0.011193 -0.213813 -0.172011 0.039352 0.132659 6.575888 6.748318 -0.087784 -1.800675 4.378707 0.410760 8.600638 0.000000 259 O -0.241758 14.199129 2.633607 -0.267319 18.367907 0.23798496E+03 0.46599767E+04 5.380118 4.685610 1.160054 2.511312 0.999692 22.195644 52.415382 0.904186 0.345951 -1.151192 0.077313 0.021603 0.000162 0.080275 -0.014737 0.076975 0.028613 -0.079168 -0.313671 -0.147024 0.050821 0.096203 5.757916 7.239056 0.292078 2.515564 3.623376 0.712250 6.411316 0.000001 260 O 5.135808 16.274088 12.819026 -0.336712 25.208100 0.34488418E+03 0.73872101E+04 6.726848 5.654253 1.252205 2.500807 0.999642 24.084710 58.904213 0.822603 0.347623 -1.153273 0.088226 -0.012750 0.035942 0.096116 -0.009759 0.046559 0.063136 -0.082104 -0.419895 -0.166522 0.040483 0.126039 7.602155 12.810281 1.529031 1.198563 5.151727 -0.095605 4.844457 0.000000 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000003 The total net atomic charge of the unit cell is 0.000011 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= 358020 The rms potential error without charges in kcal/mol is= 6.42688 The rms potential error with partial charges in kcal/mol is= 1.87394 The RRMSE value at monopole order= 0.29158 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.87178 The RRMSE value at monopole order with cloud penetration is= 0.29124 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.92067 The RRMSE value at dipole order= 0.14325 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.91075 The RRMSE value at dipole order with cloud penetration= 0.14171 ****************************************************** 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.