36 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 6.092200 0.000000 0.000000 }, { 2.267001 9.701961 0.000000 }, { 2.065978 4.466790 12.420297 }] Gd 6.866513 6.834058 2.430901 1.893585 Gd 3.558687 7.334738 9.989521 1.893631 H 2.156370 0.582479 0.349010 0.114930 H 6.326177 5.963935 7.821061 0.102492 H 8.268809 13.586272 12.071287 0.114932 H 4.099002 8.204816 4.599236 0.102488 C 3.784434 8.062490 1.751262 0.605746 C 2.983626 8.974600 0.853274 0.080928 C 1.269271 0.357014 0.188789 0.090313 C 7.567206 5.675124 5.458721 0.570002 C 6.309641 6.420539 5.872316 0.098162 C 5.854774 6.437518 7.173964 0.086310 C 1.609517 4.421997 0.428500 0.503364 C 6.640745 6.106261 10.669035 0.605737 C 7.441553 5.194151 11.567023 0.080935 C 9.155908 13.811737 12.231508 0.090310 C 2.857973 8.493627 6.961576 0.570000 C 4.115538 7.748212 6.547981 0.098163 C 4.570405 7.731233 5.246333 0.086312 C 8.815662 9.746754 11.991797 0.503363 N 7.797262 8.621684 0.673180 -0.270761 N 5.666577 7.058910 4.884903 -0.323213 N 2.627917 5.547067 11.747117 -0.270783 N 4.758602 7.109841 7.535394 -0.323205 O 3.156433 7.120033 2.281609 -0.588034 O 5.012404 8.276788 1.880433 -0.624233 O 1.770871 5.713145 4.245258 -0.644095 O 2.133823 5.098346 6.336836 -0.545522 O 1.758883 4.749015 1.618365 -0.537594 O 4.217141 7.914410 12.262559 -0.612374 O 7.268746 7.048718 10.138688 -0.588025 O 5.412775 5.891963 10.539864 -0.624239 O 8.654308 8.455606 8.175039 -0.644101 O 8.291356 9.070405 6.083461 -0.545537 O 8.666296 9.419736 10.801932 -0.537620 O 6.208038 6.254341 0.157738 -0.612366 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 6.866513 6.834058 2.430901 1.893585 163.931640 0.40416408E+04 0.14854168E+06 20.282659 17.686588 1.915803 2.277794 0.998381 83.887367 210.090586 0.574188 0.290243 -1.300938 -0.000241 -0.043622 0.020620 0.048251 0.145183 0.104534 0.080514 -0.127956 -0.810461 -0.302947 -0.017304 0.320251 22.992443 22.965511 -0.976584 -2.155325 16.484930 0.322304 29.526890 0.000006 2 Gd 3.558687 7.334738 9.989521 1.893631 163.934989 0.40417786E+04 0.14854820E+06 20.283153 17.687092 1.915278 2.277662 0.998379 83.886359 210.089975 0.574169 0.290250 -1.300929 0.000239 0.043635 -0.020599 0.048253 0.145080 0.104414 0.080476 -0.127964 -0.810289 -0.302838 -0.017256 0.320094 22.992926 22.965863 -0.976703 -2.155110 16.486050 0.323141 29.526866 0.000006 3 H 2.156370 0.582479 0.349010 0.114930 1.230977 0.86792337E+01 0.87093131E+02 1.905545 1.726047 -1.286297 2.278021 0.994655 3.623061 10.306057 0.474186 1.287227 -0.706809 0.040398 0.017427 0.011558 0.045490 0.006598 0.007231 0.002578 0.012919 -0.016249 -0.008402 -0.006442 0.014843 2.013188 2.838279 0.234645 0.109040 1.692052 -0.080175 1.509235 0.000003 4 H 6.326177 5.963935 7.821061 0.102492 1.342092 0.10004412E+02 0.10439064E+03 2.042404 1.872704 -1.369781 2.228232 0.993091 3.869866 11.356037 0.446538 1.314553 -0.700619 0.018603 -0.022598 0.030512 0.042282 -0.001038 0.006886 -0.011922 -0.014889 0.017712 -0.013716 -0.004592 0.018308 2.124777 2.006088 -0.337742 0.456508 1.794593 -0.437969 2.573648 0.000002 5 H 8.268809 13.586272 12.071287 0.114932 1.230970 0.86791638E+01 0.87092253E+02 1.905539 1.726041 -1.286290 2.278026 0.994655 3.623041 10.305989 0.474186 1.287228 -0.706809 -0.040398 -0.017428 -0.011558 0.045490 0.006598 0.007231 0.002578 0.012918 -0.016249 -0.008402 -0.006441 0.014843 2.013182 2.838269 0.234644 0.109041 1.692046 -0.080173 1.509231 0.000003 6 H 4.099002 8.204816 4.599236 0.102488 1.342106 0.10004549E+02 0.10439232E+03 2.042406 1.872707 -1.369803 2.228218 0.993091 3.869897 11.356099 0.446541 1.314539 -0.700621 -0.018603 0.022598 -0.030511 0.042281 -0.001039 0.006885 -0.011921 -0.014890 0.017712 -0.013715 -0.004592 0.018307 2.124777 2.006093 -0.337743 0.456507 1.794594 -0.437966 2.573644 0.000002 7 C 3.784434 8.062490 1.751262 0.605746 24.056048 0.24398174E+03 0.50197450E+04 7.648792 5.542375 0.011065 2.067237 0.999333 22.017441 61.386632 0.630545 0.472135 -1.019992 0.059743 -0.049096 0.037126 0.085779 -0.008001 -0.020718 0.088313 -0.091347 0.186052 -0.080286 -0.051665 0.131951 9.106133 11.965265 0.054020 1.348577 8.027701 -3.251613 7.325431 0.000003 8 C 2.983626 8.974600 0.853274 0.080928 32.905466 0.37203428E+03 0.83345510E+04 8.876815 6.404408 0.230919 2.099293 0.998958 25.247990 68.734285 0.661303 0.413434 -1.076077 -0.055205 0.005573 -0.037165 0.066782 -0.018192 -0.012243 0.078873 -0.023928 0.070391 -0.068665 -0.026673 0.095338 10.806949 12.106692 -0.564286 2.634667 11.322467 -5.221130 8.991688 0.000000 9 C 1.269271 0.357014 0.188789 0.090313 27.542541 0.31648744E+03 0.68906517E+04 8.015453 6.002497 0.002061 2.031901 0.999228 25.414055 70.905791 0.658967 0.426912 -1.054870 -0.035880 0.041898 -0.024907 0.060524 -0.024580 -0.016798 0.089961 -0.025951 0.058099 -0.079869 -0.028217 0.108086 9.340193 10.912576 0.505759 1.511226 9.776607 -3.877141 7.331395 0.000001 10 C 7.567206 5.675124 5.458721 0.570002 23.865776 0.26179172E+03 0.54897279E+04 7.623059 5.759337 -0.222577 1.977921 0.998856 22.923092 64.825175 0.614739 0.475139 -1.016921 0.067824 -0.050260 -0.050019 0.098123 0.076809 -0.007737 0.044391 -0.070192 -0.216250 -0.096501 -0.029689 0.126190 8.721376 9.355150 -2.582223 -0.886153 5.767441 -0.354383 11.041538 0.000002 11 C 6.309641 6.420539 5.872316 0.098162 32.781285 0.40533379E+03 0.93675235E+04 9.146416 6.886205 -0.187514 1.960966 0.999050 26.443647 75.467624 0.604110 0.438711 -1.050014 -0.060598 0.046938 -0.016436 0.078393 0.059549 0.029082 0.023754 -0.064458 -0.165120 -0.068465 -0.034696 0.103161 10.721104 13.139316 -4.030244 -2.664233 6.697163 0.327484 12.326834 0.000001 12 C 5.854774 6.437518 7.173964 0.086310 27.441197 0.33779671E+03 0.75429524E+04 8.218192 6.356267 -0.278513 1.936763 0.997861 26.651659 77.550837 0.611561 0.448518 -1.032598 -0.044892 0.035325 0.006358 0.057477 0.070036 0.043597 0.003245 -0.088120 -0.178884 -0.094558 -0.021410 0.115969 9.293525 10.472438 -3.022659 -1.240157 5.924354 -0.491667 11.483783 -0.000001 13 C 1.609517 4.421997 0.428500 0.503364 23.958391 0.26979534E+03 0.56530991E+04 7.403320 5.702194 0.149956 2.092757 0.999377 22.853478 62.871185 0.646805 0.451940 -1.038328 0.101412 -0.090180 0.078225 0.156639 0.108261 -0.038612 -0.051591 0.067782 -0.232703 -0.104232 -0.063581 0.167813 8.384907 5.711843 -2.138627 0.315538 9.596163 3.343308 9.846715 0.000004 14 C 6.640745 6.106261 10.669035 0.605737 24.056056 0.24398237E+03 0.50197578E+04 7.648768 5.542364 0.011118 2.067252 0.999333 22.017481 61.386604 0.630549 0.472132 -1.019994 -0.059742 0.049089 -0.037130 0.085776 -0.008000 -0.020719 0.088314 -0.091349 0.186059 -0.080289 -0.051665 0.131954 9.106099 11.965258 0.054001 1.348576 8.027657 -3.251584 7.325381 0.000003 15 C 7.441553 5.194151 11.567023 0.080935 32.904885 0.37202770E+03 0.83343568E+04 8.876666 6.404318 0.230940 2.099300 0.998957 25.247815 68.733347 0.661314 0.413430 -1.076081 0.055207 -0.005575 0.037162 0.066782 -0.018195 -0.012242 0.078876 -0.023925 0.070398 -0.068668 -0.026673 0.095341 10.806750 12.106535 -0.564265 2.634625 11.322230 -5.220981 8.991484 0.000000 16 C 9.155908 13.811737 12.231508 0.090310 27.542501 0.31648710E+03 0.68906369E+04 8.015429 6.002483 0.002080 2.031907 0.999228 25.413996 70.905399 0.658970 0.426911 -1.054872 0.035880 -0.041901 0.024905 0.060525 -0.024578 -0.016799 0.089958 -0.025954 0.058095 -0.079866 -0.028218 0.108084 9.340160 10.912575 0.505763 1.511237 9.776544 -3.877098 7.331362 0.000001 17 C 2.857973 8.493627 6.961576 0.570000 23.865818 0.26179185E+03 0.54897346E+04 7.623075 5.759340 -0.222531 1.977935 0.998856 22.923181 64.825582 0.614738 0.475139 -1.016920 -0.067824 0.050259 0.050015 0.098120 0.076809 -0.007738 0.044389 -0.070194 -0.216272 -0.096504 -0.029689 0.126193 8.721403 9.355217 -2.582242 -0.886195 5.767447 -0.354341 11.041544 0.000002 18 C 4.115538 7.748212 6.547981 0.098163 32.781556 0.40533597E+03 0.93675986E+04 9.146517 6.886259 -0.187534 1.960961 0.999050 26.443719 75.468257 0.604102 0.438715 -1.050010 0.060595 -0.046936 0.016436 0.078389 0.059552 0.029078 0.023754 -0.064461 -0.165127 -0.068464 -0.034701 0.103165 10.721243 13.139555 -4.030334 -2.664283 6.697244 0.327515 12.326930 0.000001 19 C 4.570405 7.731233 5.246333 0.086312 27.441265 0.33779722E+03 0.75429709E+04 8.218224 6.356287 -0.278525 1.936759 0.997860 26.651698 77.551131 0.611558 0.448520 -1.032596 0.044897 -0.035327 -0.006359 0.057482 0.070031 0.043592 0.003248 -0.088120 -0.178878 -0.094550 -0.021413 0.115963 9.293569 10.472531 -3.022682 -1.240210 5.924367 -0.491637 11.483808 -0.000001 20 C 8.815662 9.746754 11.991797 0.503363 23.958310 0.26979505E+03 0.56530897E+04 7.403291 5.702182 0.149952 2.092755 0.999377 22.853483 62.871121 0.646807 0.451939 -1.038329 -0.101409 0.090178 -0.078231 0.156640 0.108263 -0.038609 -0.051596 0.067791 -0.232693 -0.104237 -0.063578 0.167816 8.384865 5.711846 -2.138659 0.315514 9.596165 3.343262 9.846584 0.000004 21 N 7.797262 8.621684 0.673180 -0.270761 38.791938 0.51424984E+03 0.12322561E+05 9.406547 7.240721 0.352397 2.116896 0.999702 28.125369 75.739142 0.668588 0.382314 -1.112397 0.073638 0.145696 -0.139789 0.214921 -0.074429 0.043340 0.118645 0.089062 0.043947 -0.176141 0.068855 0.107287 10.971063 14.427593 -0.500122 3.422307 9.676406 -3.580341 8.809189 -0.000000 22 N 5.666577 7.058910 4.884903 -0.323213 39.924442 0.56965903E+03 0.14049340E+05 9.621063 7.635885 0.435783 2.121908 0.999774 29.728024 82.078805 0.647039 0.383827 -1.107713 -0.092253 0.006081 0.227439 0.245512 0.014981 0.084502 0.004291 -0.044109 -0.497630 -0.193904 0.079427 0.114477 10.857458 14.106380 -4.609988 -0.345668 7.427652 -0.560185 11.038341 -0.000002 23 N 2.627917 5.547067 11.747117 -0.270783 38.793139 0.51426844E+03 0.12323131E+05 9.406767 7.240873 0.352408 2.116892 0.999702 28.125855 75.741090 0.668577 0.382317 -1.112394 -0.073645 -0.145713 0.139796 0.214939 -0.074440 0.043347 0.118658 0.089067 0.043935 -0.176162 0.068864 0.107298 10.971337 14.427945 -0.500101 3.422367 9.676723 -3.580475 8.809345 -0.000000 24 N 4.758602 7.109841 7.535394 -0.323205 39.924384 0.56966022E+03 0.14049377E+05 9.621052 7.635894 0.435756 2.121899 0.999773 29.728057 82.078931 0.647038 0.383827 -1.107713 0.092250 -0.006078 -0.227469 0.245538 0.014979 0.084508 0.004298 -0.044099 -0.497793 -0.193953 0.079453 0.114500 10.857419 14.106333 -4.610003 -0.345502 7.427674 -0.560221 11.038249 -0.000002 25 O 3.156433 7.120033 2.281609 -0.588034 40.979696 0.60756758E+03 0.15076377E+05 9.514037 7.723710 0.217084 2.106044 0.997146 28.572767 76.593693 0.670371 0.368204 -1.130505 0.073637 -0.036753 0.003532 0.082375 0.050426 -0.058068 0.026762 -0.107596 0.089086 -0.116479 0.054932 0.061546 10.813802 11.905663 4.247260 -2.045025 10.940755 -3.475259 9.594987 -0.000001 26 O 5.012404 8.276788 1.880433 -0.624233 39.816425 0.55302437E+03 0.13402391E+05 9.275488 7.305190 0.217859 2.107814 0.995301 28.501366 75.475323 0.698422 0.361868 -1.135557 -0.060178 0.015534 -0.009134 0.062818 0.015765 -0.021310 0.077242 0.041057 0.024422 -0.093208 0.021616 0.071591 10.808661 18.388601 -0.144079 0.876223 6.791021 -0.914646 7.246360 -0.000001 27 O 1.770871 5.713145 4.245258 -0.644095 44.522852 0.62406059E+03 0.15629213E+05 10.076364 7.832563 0.085638 2.047214 0.996227 29.660654 80.541219 0.663412 0.368648 -1.127305 0.074630 -0.076933 0.067972 0.126919 0.062270 -0.028496 0.005865 -0.051175 0.137208 -0.095364 0.036422 0.058943 11.797906 8.228918 -0.250441 -2.873492 6.533055 -0.103326 20.631744 0.000002 28 O 2.133823 5.098346 6.336836 -0.545522 27.841436 0.42828153E+03 0.97269076E+04 7.128824 6.298754 0.735655 2.269467 0.999105 27.394909 69.996996 0.776336 0.347385 -1.148371 0.000213 -0.008196 -0.063710 0.064235 0.066357 0.072247 -0.023966 -0.066696 -0.066838 -0.120093 0.030636 0.089456 7.512349 7.721689 -1.681207 2.455850 6.406514 -1.876467 8.408843 0.000006 29 O 1.758883 4.749015 1.618365 -0.537594 33.072393 0.46572332E+03 0.10795179E+05 8.114633 6.638503 0.394377 2.174155 0.998260 27.152141 69.959599 0.744664 0.354849 -1.142924 0.068186 -0.073608 -0.019376 0.102190 0.079239 -0.025524 0.040920 0.005287 0.097028 -0.111029 0.043241 0.067788 9.146812 5.393304 0.071689 0.546914 8.564600 4.496941 13.482532 0.000003 30 O 4.217141 7.914410 12.262559 -0.612374 37.727385 0.54572058E+03 0.13141038E+05 8.833526 7.171486 0.556751 2.202437 0.999244 28.447415 74.341515 0.719727 0.353410 -1.145808 0.024530 0.027371 0.107751 0.113847 0.035378 -0.065722 0.039271 -0.019733 -0.088882 -0.102206 0.045235 0.056971 10.167387 7.399347 -2.900591 -1.644756 13.870784 5.038750 9.232028 -0.000000 31 O 7.268746 7.048718 10.138688 -0.588025 40.979697 0.60756898E+03 0.15076423E+05 9.514053 7.723734 0.217007 2.106021 0.997147 28.572685 76.593546 0.670368 0.368206 -1.130503 -0.073634 0.036741 -0.003539 0.082368 0.050422 -0.058068 0.026759 -0.107587 0.089081 -0.116473 0.054933 0.061540 10.813812 11.905680 4.247263 -2.044906 10.940749 -3.475255 9.595006 -0.000001 32 O 5.412775 5.891963 10.539864 -0.624239 39.816955 0.55303358E+03 0.13402673E+05 9.275569 7.305252 0.217741 2.107769 0.995304 28.501566 75.476065 0.698419 0.361868 -1.135556 0.060188 -0.015544 0.009129 0.062829 0.015765 -0.021313 0.077246 0.041047 0.024409 -0.093210 0.021614 0.071596 10.808762 18.388814 -0.144132 0.876095 6.791106 -0.914633 7.246367 -0.000001 33 O 8.654308 8.455606 8.175039 -0.644101 44.523764 0.62407382E+03 0.15629629E+05 10.076521 7.832661 0.085813 2.047264 0.996226 29.660814 80.541899 0.663406 0.368650 -1.127304 -0.074637 0.076929 -0.067980 0.126926 0.062284 -0.028504 0.005870 -0.051178 0.137212 -0.095381 0.036431 0.058950 11.798123 8.229075 -0.250412 -2.873659 6.533087 -0.103222 20.632207 0.000002 34 O 8.291356 9.070405 6.083461 -0.545537 27.842235 0.42829784E+03 0.97273750E+04 7.128973 6.298884 0.735628 2.269451 0.999105 27.395286 69.998416 0.776325 0.347386 -1.148370 -0.000212 0.008199 0.063719 0.064245 0.066354 0.072244 -0.023969 -0.066692 -0.066849 -0.120090 0.030637 0.089453 7.512506 7.721867 -1.681246 2.455910 6.406629 -1.876493 8.409022 0.000005 35 O 8.666296 9.419736 10.801932 -0.537620 33.072294 0.46572442E+03 0.10795207E+05 8.114588 6.638489 0.394463 2.174185 0.998257 27.152265 69.959833 0.744669 0.354847 -1.142927 -0.068196 0.073643 0.019374 0.102222 0.079236 -0.025521 0.040911 0.005331 0.097039 -0.111025 0.043248 0.067777 9.146743 5.393293 0.071621 0.546874 8.564626 4.496865 13.482309 0.000004 36 O 6.208038 6.254341 0.157738 -0.612366 37.727854 0.54572891E+03 0.13141285E+05 8.833594 7.171539 0.556857 2.202456 0.999248 28.447634 74.342157 0.719724 0.353410 -1.145808 -0.024521 -0.027365 -0.107743 0.113836 0.035384 -0.065723 0.039280 -0.019741 -0.088910 -0.102217 0.045246 0.056971 10.167467 7.399470 -2.900702 -1.644838 13.870993 5.038738 9.231936 -0.000000 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000057 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= 44854 The rms potential error without charges in kcal/mol is= 11.18296 The rms potential error with partial charges in kcal/mol is= 1.39166 The RRMSE value at monopole order= 0.12445 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.39185 The RRMSE value at monopole order with cloud penetration is= 0.12446 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.73876 The RRMSE value at dipole order= 0.06606 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.72474 The RRMSE value at dipole order with cloud penetration= 0.06481 ****************************************************** 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.