92 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 7.399100 0.000000 0.000000 }, { 1.997787 11.297724 0.000000 }, { 2.094175 2.764505 15.858703 }] Gd 2.759550 11.205638 3.605318 2.031693 Gd 6.061998 8.983140 3.749790 2.061201 Gd 8.731512 2.856591 12.253385 2.031693 Gd 5.429064 5.079089 12.108913 2.061201 H 1.669059 9.034735 0.537610 0.398023 H 3.795423 3.118956 0.315588 0.399067 H 3.574811 9.604365 6.981001 0.398197 H 2.238895 2.565108 6.438633 0.401698 H 4.006481 9.389569 14.193539 0.148187 H 3.839458 5.638804 2.437483 0.150989 H 7.601936 6.765772 6.543301 0.147118 H 7.074825 10.525565 7.164962 0.146490 H 8.011180 3.177192 15.400386 0.133023 H 2.422903 5.027494 15.321093 0.398022 H 7.695639 10.943273 15.543115 0.399067 H 7.916251 4.457864 8.877702 0.398197 H 9.252167 11.497121 9.420070 0.401698 H 7.484581 4.672660 1.665164 0.148187 H 7.651604 8.423425 13.421220 0.150989 H 3.889126 7.296457 9.315402 0.147118 H 4.416237 3.536664 8.693741 0.146490 H 3.479882 10.885037 0.458317 0.133023 C 2.907131 7.108074 1.390808 -0.153938 C 2.273993 7.371394 0.172860 0.312724 C 4.362637 9.182216 15.026121 -0.202649 C 4.884408 7.928135 15.259244 -0.126953 C 3.340348 4.855276 0.651793 0.307262 C 3.429885 5.830268 1.623931 -0.209532 C 3.088415 8.178075 2.408937 0.675706 C 4.869707 6.915764 14.163408 0.597307 C 2.940398 8.059241 7.696229 0.314486 C 9.240561 7.909261 6.874748 -0.151973 C 8.339859 6.875233 7.099941 -0.202893 C 8.991755 8.842645 5.702790 0.693999 C 3.724534 2.173400 7.399671 0.307442 C 6.944612 11.393209 7.469449 -0.209860 C 5.920470 12.165523 6.915980 -0.157490 C 5.082976 11.575686 5.820144 0.681693 C 7.112031 3.016946 15.576418 -0.210198 C 5.285501 11.022026 1.354333 0.345815 C 6.629443 11.297507 1.029230 -0.108303 C 7.714356 11.278503 2.021985 0.651502 C 8.583931 6.954155 14.467895 -0.153938 C 9.217069 6.690835 15.685843 0.312724 C 7.128425 4.880013 0.832582 -0.202649 C 6.606654 6.134094 0.599459 -0.126953 C 8.150714 9.206953 15.206910 0.307262 C 8.061177 8.231961 14.234772 -0.209532 C 8.402647 5.884154 13.449766 0.675706 C 6.621355 7.146465 1.695295 0.597306 C 8.550664 6.002988 8.162474 0.314487 C 2.250501 6.152968 8.983955 -0.151974 C 3.151203 7.186996 8.758762 -0.202892 C 2.499307 5.219584 10.155913 0.693999 C 7.766528 11.888829 8.459032 0.307445 C 4.546450 2.669020 8.389254 -0.209857 C 5.570592 1.896706 8.942723 -0.157490 C 6.408086 2.486543 10.038559 0.681693 C 4.379031 11.045283 0.282285 -0.210198 C 6.205561 3.040203 14.504370 0.345815 C 4.861619 2.764722 14.829473 -0.108303 C 3.776706 2.783726 13.836718 0.651502 O 2.393339 9.229424 2.309027 -0.654436 O 3.941223 8.020374 3.331914 -0.699653 O 4.533744 7.217629 12.985106 -0.626602 O 5.278961 5.729650 14.423490 -0.663532 O 3.706375 11.292134 15.755621 -0.499783 O 3.874449 3.618984 0.961037 -0.522901 O 2.419775 9.765102 5.479182 -0.694066 O 7.974275 8.631707 5.017694 -0.670546 O 3.876758 9.039521 7.493237 -0.519652 O 5.338823 10.420009 5.425262 -0.691088 O 2.133015 0.963801 5.353898 -0.680982 O 2.752746 2.997167 6.908051 -0.499628 O 7.595863 10.670638 3.155882 -0.734094 O 6.816039 0.546071 1.765074 -0.615284 O 4.870696 10.742168 2.613514 -0.797588 O 9.097723 4.832805 13.549676 -0.654436 O 7.549839 6.041855 12.526789 -0.699653 O 6.957318 6.844600 2.873597 -0.626602 O 6.212101 8.332579 1.435213 -0.663532 O 7.784687 2.770095 0.103082 -0.499783 O 7.616613 10.443245 14.897666 -0.522901 O 9.071287 4.297127 10.379521 -0.694066 O 3.516787 5.430522 10.841009 -0.670546 O 7.614304 5.022708 8.365466 -0.519652 O 6.152239 3.642220 10.433441 -0.691088 O 7.360260 1.800704 10.504805 -0.680982 O 8.738316 11.065062 8.950652 -0.499628 O 3.895199 3.391591 12.702821 -0.734094 O 4.675023 13.516158 14.093629 -0.615284 O 6.620366 3.320061 13.245189 -0.797588 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 2.759550 11.205638 3.605318 2.031693 123.441887 0.30552515E+04 0.10466142E+06 16.725185 15.214422 1.821804 2.307459 0.997581 78.319831 189.121252 0.629320 0.284116 -1.308418 0.014672 0.022842 -0.007886 0.028270 -0.056451 -0.086913 -0.012510 -0.201689 -0.195517 -0.161928 0.013238 0.148690 18.365126 21.126361 1.135574 1.780283 14.153917 0.663346 19.815101 -0.000002 2 Gd 6.061998 8.983140 3.749790 2.061201 149.680410 0.35204194E+04 0.12468869E+06 18.930082 16.298520 1.487362 2.209704 0.997823 78.464374 191.367363 0.611139 0.282965 -1.312444 0.017153 0.006378 0.023882 0.030088 0.073348 -0.065216 -0.100066 -0.016383 0.117628 -0.100103 -0.065494 0.165598 21.658582 23.090307 -0.340010 2.495023 18.590676 5.402622 23.294762 -0.000003 3 Gd 8.731512 2.856591 12.253385 2.031693 123.441895 0.30552518E+04 0.10466143E+06 16.725186 15.214422 1.821804 2.307459 0.997581 78.319831 189.121255 0.629320 0.284116 -1.308418 -0.014672 -0.022842 0.007886 0.028270 -0.056451 -0.086913 -0.012510 -0.201689 -0.195517 -0.161928 0.013238 0.148690 18.365128 21.126363 1.135574 1.780283 14.153918 0.663347 19.815102 -0.000002 4 Gd 5.429064 5.079089 12.108913 2.061201 149.680398 0.35204190E+04 0.12468868E+06 18.930080 16.298519 1.487363 2.209704 0.997823 78.464373 191.367355 0.611139 0.282965 -1.312444 -0.017153 -0.006378 -0.023882 0.030088 0.073348 -0.065216 -0.100066 -0.016383 0.117628 -0.100103 -0.065494 0.165598 21.658580 23.090305 -0.340010 2.495023 18.590675 5.402622 23.294760 -0.000003 5 H 1.669059 9.034735 0.537610 0.398023 0.365831 0.21370893E+01 0.15764524E+02 1.000514 0.980273 -1.191391 2.470591 0.999979 2.410530 6.757770 0.492431 1.686174 -0.633097 -0.004012 0.018504 0.010114 0.021466 -0.008774 -0.000919 0.000690 -0.016177 -0.022385 -0.008517 -0.007190 0.015708 1.012413 0.910852 -0.027859 0.009992 1.135425 0.146382 0.990962 0.000002 6 H 3.795423 3.118956 0.315588 0.399067 0.390700 0.23285100E+01 0.17499393E+02 1.029022 1.009887 -1.248439 2.440380 0.999851 2.462130 6.902982 0.496206 1.642476 -0.639070 0.001713 -0.017591 -0.011147 0.020896 -0.007468 0.001782 0.000506 -0.018341 -0.022232 -0.009649 -0.005884 0.015533 1.034016 0.899077 -0.016721 0.026421 1.169054 0.167566 1.033917 0.000001 7 H 3.574811 9.604365 6.981001 0.398197 0.424922 0.25094599E+01 0.19146561E+02 1.073433 1.035539 -1.291283 2.420324 0.999594 2.471860 6.901398 0.500970 1.602447 -0.645337 -0.002269 0.018366 -0.011137 0.021599 0.006971 -0.000824 -0.005946 -0.010568 -0.036428 -0.013615 -0.002364 0.015979 1.091538 0.986429 0.017502 0.043324 1.175288 -0.212883 1.112897 -0.000001 8 H 2.238895 2.565108 6.438633 0.401698 0.444299 0.25899244E+01 0.19440769E+02 1.010978 0.979066 -1.216139 2.458379 0.999990 2.168522 5.548831 0.587911 1.387933 -0.685333 -0.018889 -0.002630 -0.012911 0.023031 -0.007984 0.011057 -0.005429 0.011727 -0.022509 -0.013162 -0.006151 0.019314 1.017506 1.039263 0.073789 0.164889 0.991494 0.132361 1.021762 -0.000002 9 H 4.006481 9.389569 14.193539 0.148187 1.025039 0.80113928E+01 0.78717366E+02 1.695844 1.673967 -0.945108 2.457250 0.998504 3.318754 9.310285 0.475255 1.311647 -0.704220 -0.012327 0.009165 -0.033696 0.037032 -0.005849 0.008072 -0.006975 -0.010547 0.020945 -0.012802 -0.003058 0.015860 1.665756 1.552006 -0.077600 0.237599 1.552048 -0.063267 1.893214 0.000001 10 H 3.839458 5.638804 2.437483 0.150989 1.004350 0.77019855E+01 0.74815241E+02 1.663251 1.633380 -0.925082 2.469886 0.998666 3.250357 9.018800 0.485418 1.298982 -0.707067 0.016734 -0.010158 0.033930 0.039172 -0.008499 0.006917 -0.006116 -0.009388 0.022499 -0.013922 -0.001777 0.015698 1.639568 1.525203 -0.051668 0.260626 1.491902 -0.039826 1.901599 0.000000 11 H 7.601936 6.765772 6.543301 0.147118 1.020756 0.73839811E+01 0.70663401E+02 1.646501 1.569416 -0.982587 2.434324 0.998556 3.219665 8.741033 0.511665 1.250883 -0.716907 -0.028191 -0.009793 -0.021028 0.036508 0.010620 0.005238 0.002807 0.011006 -0.008778 -0.010515 -0.004836 0.015351 1.663697 1.789851 0.050436 0.377100 1.433104 -0.094621 1.768136 -0.000004 12 H 7.074825 10.525565 7.164962 0.146490 0.961194 0.68961342E+01 0.66263251E+02 1.709508 1.613293 -1.161005 2.356129 0.995542 3.536283 10.308153 0.450388 1.415312 -0.680565 0.003622 -0.035959 -0.007141 0.036840 -0.005799 0.003626 -0.000103 -0.012147 -0.017951 -0.009091 -0.002423 0.011513 1.752912 1.509072 -0.137022 0.024315 2.148311 0.384397 1.601353 -0.000002 13 H 8.011180 3.177192 15.400386 0.133023 0.899085 0.63869030E+01 0.60819432E+02 1.684520 1.587308 -1.423913 2.211387 0.993388 3.876780 11.629612 0.434801 1.479325 -0.666274 0.032524 0.007324 -0.000720 0.033347 0.000152 0.001708 -0.003252 0.012830 -0.005594 -0.007464 -0.000205 0.007669 1.755266 2.291247 0.159925 -0.154697 1.487616 -0.114270 1.486936 0.000002 14 H 2.422903 5.027494 15.321093 0.398022 0.365831 0.21370887E+01 0.15764519E+02 1.000514 0.980273 -1.191391 2.470591 0.999979 2.410530 6.757771 0.492431 1.686175 -0.633097 0.004012 -0.018504 -0.010114 0.021466 -0.008774 -0.000919 0.000690 -0.016177 -0.022385 -0.008517 -0.007190 0.015708 1.012413 0.910853 -0.027859 0.009992 1.135425 0.146382 0.990962 0.000002 15 H 7.695639 10.943273 15.543115 0.399067 0.390700 0.23285100E+01 0.17499393E+02 1.029022 1.009887 -1.248439 2.440380 0.999851 2.462130 6.902982 0.496206 1.642476 -0.639070 -0.001713 0.017591 0.011147 0.020896 -0.007468 0.001782 0.000506 -0.018341 -0.022232 -0.009649 -0.005884 0.015533 1.034016 0.899077 -0.016721 0.026421 1.169054 0.167566 1.033917 0.000001 16 H 7.916251 4.457864 8.877702 0.398197 0.424922 0.25094587E+01 0.19146552E+02 1.073434 1.035539 -1.291283 2.420324 0.999594 2.471860 6.901400 0.500970 1.602449 -0.645337 0.002269 -0.018366 0.011137 0.021599 0.006971 -0.000824 -0.005946 -0.010568 -0.036428 -0.013615 -0.002364 0.015979 1.091539 0.986430 0.017502 0.043324 1.175289 -0.212884 1.112898 -0.000001 17 H 9.252167 11.497121 9.420070 0.401698 0.444299 0.25899240E+01 0.19440767E+02 1.010979 0.979067 -1.216139 2.458379 0.999990 2.168522 5.548832 0.587910 1.387933 -0.685333 0.018889 0.002630 0.012911 0.023031 -0.007984 0.011057 -0.005429 0.011727 -0.022509 -0.013162 -0.006151 0.019314 1.017506 1.039263 0.073789 0.164889 0.991494 0.132361 1.021762 -0.000002 18 H 7.484581 4.672660 1.665164 0.148187 1.025039 0.80113916E+01 0.78717347E+02 1.695843 1.673967 -0.945108 2.457250 0.998504 3.318754 9.310283 0.475255 1.311647 -0.704220 0.012327 -0.009165 0.033696 0.037032 -0.005849 0.008072 -0.006975 -0.010547 0.020945 -0.012802 -0.003058 0.015860 1.665756 1.552006 -0.077600 0.237599 1.552048 -0.063267 1.893214 0.000002 19 H 7.651604 8.423425 13.421220 0.150989 1.004349 0.77019854E+01 0.74815242E+02 1.663251 1.633380 -0.925082 2.469886 0.998666 3.250357 9.018801 0.485417 1.298982 -0.707067 -0.016734 0.010158 -0.033930 0.039172 -0.008499 0.006917 -0.006116 -0.009388 0.022499 -0.013922 -0.001777 0.015698 1.639568 1.525203 -0.051668 0.260626 1.491902 -0.039826 1.901599 0.000000 20 H 3.889126 7.296457 9.315402 0.147118 1.020756 0.73839825E+01 0.70663415E+02 1.646501 1.569416 -0.982587 2.434324 0.998556 3.219665 8.741032 0.511665 1.250883 -0.716907 0.028191 0.009793 0.021028 0.036508 0.010620 0.005238 0.002807 0.011006 -0.008778 -0.010515 -0.004836 0.015351 1.663697 1.789851 0.050436 0.377100 1.433104 -0.094621 1.768136 -0.000004 21 H 4.416237 3.536664 8.693741 0.146490 0.961195 0.68961423E+01 0.66263354E+02 1.709509 1.613295 -1.161006 2.356128 0.995541 3.536285 10.308163 0.450388 1.415313 -0.680565 -0.003622 0.035959 0.007141 0.036840 -0.005799 0.003626 -0.000103 -0.012147 -0.017951 -0.009091 -0.002423 0.011513 1.752914 1.509073 -0.137023 0.024315 2.148313 0.384398 1.601355 -0.000002 22 H 3.479882 10.885037 0.458317 0.133023 0.899085 0.63869030E+01 0.60819432E+02 1.684520 1.587308 -1.423913 2.211387 0.993388 3.876780 11.629612 0.434801 1.479325 -0.666274 -0.032524 -0.007324 0.000720 0.033347 0.000152 0.001708 -0.003252 0.012830 -0.005594 -0.007464 -0.000205 0.007669 1.755266 2.291247 0.159925 -0.154697 1.487616 -0.114270 1.486936 0.000002 23 C 2.907131 7.108074 1.390808 -0.153938 37.329066 0.52160356E+03 0.12782392E+05 9.692316 7.618802 -0.044886 1.977506 0.998254 29.391538 85.135806 0.598922 0.417315 -1.067937 0.023750 -0.062166 0.020657 0.069681 -0.016328 -0.011940 -0.005553 0.005212 -0.050545 -0.025627 -0.000115 0.025742 11.040881 7.297112 -1.240297 2.070756 15.233717 4.431331 10.591815 0.000001 24 C 2.273993 7.371394 0.172860 0.312724 26.682593 0.35076450E+03 0.78582199E+04 8.059546 6.497473 -0.078660 1.999731 0.999575 25.015910 71.462241 0.605749 0.451341 -1.037331 -0.043647 0.079894 -0.029284 0.095633 -0.033843 0.013063 -0.019577 -0.071203 -0.032981 -0.044466 -0.017446 0.061912 9.009111 6.564301 -2.294705 1.216493 12.567117 2.382085 7.895913 0.000004 25 C 4.362637 9.182216 15.026121 -0.202649 33.225087 0.48041356E+03 0.11680518E+05 9.192495 7.496743 -0.387202 1.846164 0.997571 31.295291 94.111710 0.574246 0.438694 -1.041394 0.009498 -0.038097 -0.026434 0.047332 -0.007431 -0.002594 -0.032297 0.021299 -0.007345 -0.039452 0.012269 0.027183 10.202190 6.803131 -2.286118 0.553953 15.134216 3.502967 8.669224 0.000002 26 C 4.884408 7.928135 15.259244 -0.126953 36.531824 0.51487070E+03 0.12623963E+05 9.692197 7.681828 -0.273541 1.907224 0.997485 29.524397 86.602340 0.581228 0.429796 -1.056111 -0.021251 0.049007 -0.018447 0.056512 -0.001868 -0.007113 -0.011325 -0.024093 -0.041792 -0.020868 -0.001666 0.022534 11.047781 7.195984 -2.153637 1.077367 15.405758 4.452705 10.541600 0.000005 27 C 3.340348 4.855276 0.651793 0.307262 26.708198 0.36225778E+03 0.81808460E+04 8.070844 6.619540 -0.220756 1.952558 0.999085 25.267415 72.454235 0.597938 0.453596 -1.036108 0.039990 -0.086179 0.029167 0.099382 -0.033986 0.019265 -0.013984 -0.066672 -0.033047 -0.046903 -0.012245 0.059147 8.850941 5.912913 -1.548244 1.239514 12.568077 2.433245 8.071832 0.000003 28 C 3.429885 5.830268 1.623931 -0.209532 33.162475 0.47965672E+03 0.11625972E+05 9.090888 7.432301 -0.198045 1.903728 0.998233 31.080113 92.497236 0.585140 0.431864 -1.048324 -0.006944 0.047254 0.024560 0.053707 -0.009721 -0.001376 -0.040340 0.010839 -0.004107 -0.044687 0.006319 0.038368 9.978073 6.479120 -1.512659 1.015975 14.470041 3.594796 8.985058 0.000002 29 C 3.088415 8.178075 2.408937 0.675706 20.428611 0.23789167E+03 0.49139454E+04 7.122020 5.634686 -0.277489 1.977603 0.999349 22.286299 64.389278 0.592466 0.500485 -0.994934 -0.004614 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0.000002 84 O 9.071287 4.297127 10.379521 -0.694066 45.812980 0.75620237E+03 0.19840235E+05 10.291582 8.648158 -0.056838 1.993761 0.995438 30.657590 84.788548 0.629444 0.370886 -1.127298 0.012954 0.068492 -0.059249 0.091485 0.027179 -0.013119 0.047958 -0.001730 -0.082163 -0.067328 0.014316 0.053012 11.447722 11.835564 4.676012 -1.962275 11.208053 -3.125554 11.299549 -0.000005 85 O 3.516787 5.430522 10.841009 -0.670546 47.822433 0.68299727E+03 0.17432774E+05 10.489706 8.136293 0.133722 2.066967 0.996125 29.557112 80.079167 0.660227 0.363467 -1.135374 -0.094160 0.023757 -0.020316 0.099213 -0.040787 -0.014501 0.054808 -0.008254 0.002893 -0.060242 -0.016502 0.076743 12.265352 14.772265 -0.337617 6.990311 7.065338 -0.922613 14.958452 -0.000003 86 O 7.614304 5.022708 8.365466 -0.519652 26.388746 0.37777690E+03 0.83669710E+04 7.055893 5.968544 0.181346 2.142354 0.998006 25.607288 65.943495 0.782061 0.353617 -1.136164 0.056596 0.086338 -0.012073 0.103938 0.066159 -0.016216 -0.091600 -0.099676 -0.144754 -0.102254 -0.045922 0.148176 7.676773 7.521326 3.038432 -0.898822 9.158956 -2.620368 6.350036 -0.000011 87 O 6.152239 3.642220 10.433441 -0.691088 49.264514 0.76054073E+03 0.19999297E+05 10.849030 8.693489 -0.156978 1.962706 0.994600 30.670463 85.152002 0.625053 0.372646 -1.125026 0.016092 -0.055135 -0.084847 0.102459 0.015954 -0.070009 -0.027697 -0.055389 -0.018616 -0.086365 0.009648 0.076717 12.624352 9.034114 -0.773810 -1.066629 14.561363 6.403473 14.277579 -0.000003 88 O 7.360260 1.800704 10.504805 -0.680982 33.210099 0.53811781E+03 0.12899546E+05 8.017875 7.044534 0.624579 2.225133 0.998783 28.671842 74.512480 0.738840 0.345827 -1.153203 -0.059159 -0.016352 -0.057464 0.084079 -0.022242 -0.029066 -0.050359 0.020919 -0.064326 -0.075896 0.034839 0.041057 8.476408 9.494481 -0.904529 2.967141 7.579601 0.615363 8.355141 -0.000005 89 O 8.738316 11.065062 8.950652 -0.499628 22.293838 0.33128105E+03 0.70845520E+04 6.204703 5.551521 0.458195 2.246169 0.998455 24.749093 62.177306 0.820978 0.348866 -1.142528 -0.081136 0.043207 -0.034260 0.098100 -0.039081 0.112920 -0.009896 0.119857 -0.083315 -0.103994 -0.050154 0.154148 6.341676 6.931894 -1.523298 1.779995 6.553000 0.146257 5.540135 -0.000008 90 O 3.895199 3.391591 12.702821 -0.734094 45.960386 0.77739268E+03 0.20537346E+05 10.259313 8.715517 0.030523 1.999439 0.997709 31.642383 87.810787 0.632740 0.366418 -1.130733 0.022661 -0.034346 0.038975 0.056676 -0.069916 -0.042461 -0.003940 -0.113804 0.109398 -0.118780 0.040406 0.078374 11.394742 10.429768 0.427209 -0.330753 9.218922 -4.245756 14.535535 -0.000001 91 O 4.675023 13.516158 14.093629 -0.615284 35.803572 0.55028669E+03 0.13275768E+05 8.565991 7.222561 0.534500 2.220424 0.997281 27.865539 72.837778 0.714185 0.355488 -1.144376 0.054955 -0.004451 0.088675 0.104418 -0.001705 -0.044469 0.030149 0.001758 -0.148642 -0.077305 0.022864 0.054441 9.585510 13.424729 2.392060 -0.221363 8.535914 -1.801942 6.795888 0.000003 92 O 6.620366 3.320061 13.245189 -0.797588 55.749871 0.95137159E+03 0.26431749E+05 11.682236 9.655351 -0.266126 1.888672 0.997888 33.641151 95.698233 0.599947 0.367466 -1.130071 -0.074714 -0.042525 0.138672 0.163158 0.031930 -0.017451 0.007288 -0.024439 0.143015 -0.061177 0.009998 0.051179 13.249414 12.663848 0.724540 -4.464030 8.752058 -2.719064 18.332336 0.000001 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -0.000076 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= 21048 The rms potential error without charges in kcal/mol is= 10.73864 The rms potential error with partial charges in kcal/mol is= 1.67666 The RRMSE value at monopole order= 0.15613 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.68559 The RRMSE value at monopole order with cloud penetration is= 0.15696 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.48396 The RRMSE value at dipole order= 0.04507 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.47001 The RRMSE value at dipole order with cloud penetration= 0.04377 ****************************************************** 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.