100 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 10.687900 0.000000 0.000000 }, { 4.567474 9.662784 0.000000 }, { 5.084287 3.220398 17.682982 }] Gd 8.486018 4.563775 1.806847 2.067724 Gd 10.044971 5.551220 7.034644 2.067723 Gd 11.853643 8.319407 15.876135 2.067724 Gd 10.294690 7.331962 10.648338 2.067723 H 6.735973 1.853845 4.056476 0.118715 H 9.795510 7.932132 1.575554 0.120804 H 7.240455 3.447449 7.755756 0.109893 H 10.963440 11.149625 8.710637 0.116289 H 9.297810 3.031068 15.645902 0.120195 H 10.488893 9.549257 5.016662 0.124162 H 13.242864 5.975322 4.785015 0.118715 H 6.440075 5.806793 7.265937 0.120804 H 11.586518 6.200254 1.085735 0.109893 H 3.032069 6.125879 0.130854 0.116289 H 16.168039 7.382685 10.878571 0.120195 H 4.681737 5.870993 3.824829 0.124162 H 13.603688 11.029337 13.626506 0.118716 H 10.544151 4.951050 16.107428 0.120804 H 13.099206 9.435733 9.927226 0.109893 H 9.376221 1.733557 8.972345 0.116289 H 11.041851 9.852114 2.037080 0.120195 H 9.850768 3.333925 12.666320 0.124162 H 7.096797 6.907860 12.897967 0.118716 H 13.899586 7.076389 10.417045 0.120804 H 8.753143 6.682928 16.597247 0.109893 H 17.307592 6.757303 17.552128 0.116289 H 4.171622 5.500497 6.804411 0.120195 H 15.657924 7.012189 13.858153 0.124162 C 7.709520 4.050548 5.200742 0.667484 C 14.255649 11.733255 17.404121 -0.019530 C 7.091120 2.829153 5.815579 -0.048861 C 6.682495 1.773937 5.000924 -0.095508 C 9.843086 8.632607 0.935253 -0.102031 C 6.978548 2.722918 7.199626 -0.112583 C 13.456589 10.510890 17.084059 0.643273 C 6.482236 1.555025 7.766543 -0.094966 C 9.758316 3.107476 16.472936 -0.098882 C 10.680077 10.149515 6.955955 -0.023373 C 10.277553 8.851881 7.593072 0.671920 C 10.764477 10.269182 5.571377 -0.097734 C 10.840810 6.033913 3.640749 0.667484 C 6.181779 6.619249 9.120352 -0.019530 C 12.209329 6.071036 3.025912 -0.048862 C 13.337961 5.989523 3.840567 -0.095507 C 5.786454 6.063128 7.906238 -0.102031 C 12.353483 6.127412 1.641865 -0.112583 C 7.628381 6.819291 9.440414 0.643273 C 13.621458 6.077021 1.074948 -0.094966 C 15.902162 6.999001 10.051537 -0.098881 C 4.057350 5.954666 1.885536 -0.023373 C 5.402542 5.764039 1.248419 0.671919 C 3.913092 5.929502 3.270114 -0.097734 C 12.630141 8.832634 12.482240 0.667484 C 6.084012 1.149927 0.278861 -0.019530 C 13.248541 10.054029 11.867403 -0.048861 C 13.657166 11.109245 12.682058 -0.095507 C 10.496575 4.250575 16.747729 -0.102030 C 13.361113 10.160264 10.483356 -0.112583 C 6.883072 2.372292 0.598923 0.643273 C 13.857425 11.328157 9.916439 -0.094966 C 10.581345 9.775706 1.210046 -0.098881 C 9.659584 2.733667 10.727027 -0.023373 C 10.062108 4.031301 10.089910 0.671920 C 9.575184 2.614000 12.111605 -0.097734 C 9.498851 6.849269 14.042233 0.667484 C 14.157882 6.263933 8.562630 -0.019530 C 8.130332 6.812146 14.657070 -0.048861 C 7.001700 6.893659 13.842415 -0.095507 C 14.553207 6.820054 9.776744 -0.102030 C 7.986178 6.755770 16.041117 -0.112583 C 12.711280 6.063891 8.242568 0.643273 C 6.718203 6.806161 16.608034 -0.094966 C 4.437499 5.884181 7.631445 -0.098881 C 16.282311 6.928516 15.797446 -0.023373 C 14.937119 7.119143 16.434563 0.671919 C 16.426569 6.953680 14.412868 -0.097734 O 7.777828 4.111009 3.962226 -0.655669 O 8.440866 6.263219 0.139519 -0.732827 O 8.110270 4.961048 5.992763 -0.698478 O 12.729795 10.536334 16.055440 -0.639764 O 10.173010 8.834676 8.849979 -0.694574 O 10.100554 7.866880 6.831820 -0.645680 O 10.756956 5.997995 4.879265 -0.655669 O 8.527823 6.318298 8.701972 -0.732827 O 9.846379 6.060703 2.848728 -0.698478 O 7.915973 7.487249 10.469033 -0.639764 O 5.462773 5.851202 -0.008488 -0.694575 O 6.368708 5.503121 2.009671 -0.645680 O 12.561833 8.772173 13.720756 -0.655669 O 11.898795 6.619963 17.543463 -0.732827 O 12.229391 7.922134 11.690219 -0.698478 O 7.609866 2.346848 1.627542 -0.639764 O 10.166651 4.048506 8.833003 -0.694574 O 10.239107 5.016302 10.851162 -0.645680 O 9.582705 6.885187 12.803717 -0.655669 O 11.811838 6.564884 8.981010 -0.732827 O 10.493282 6.822479 14.834254 -0.698478 O 12.423688 5.395933 7.213949 -0.639764 O 9.792601 3.811582 0.008488 -0.694575 O 13.970953 7.380061 15.673311 -0.645680 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 8.486018 4.563775 1.806847 2.067724 161.684085 0.33786090E+04 0.11847959E+06 19.981283 15.990287 1.547841 2.222269 0.998889 78.292468 190.195170 0.615453 0.283796 -1.311069 0.003152 0.022495 0.023917 0.032985 -0.090578 -0.005742 -0.060068 -0.016516 -0.223542 -0.114303 -0.022089 0.136392 24.421657 24.653852 5.395211 -1.472276 19.901372 0.155915 28.709746 -0.000000 2 Gd 10.044971 5.551220 7.034644 2.067723 161.684281 0.33786134E+04 0.11847979E+06 19.981302 15.990301 1.547837 2.222268 0.998889 78.292495 190.195305 0.615452 0.283796 -1.311069 -0.021685 0.006763 -0.023917 0.032985 -0.063875 -0.056760 0.020478 -0.129498 -0.223542 -0.114302 -0.022089 0.136391 24.421683 24.938349 5.260763 -0.488215 19.616935 -1.397686 28.709764 -0.000000 3 Gd 11.853643 8.319407 15.876135 2.067724 161.684177 0.33786111E+04 0.11847968E+06 19.981291 15.990293 1.547840 2.222269 0.998889 78.292477 190.195216 0.615452 0.283796 -1.311069 -0.003152 -0.022495 -0.023917 0.032985 -0.090578 -0.005742 -0.060068 -0.016516 -0.223542 -0.114303 -0.022089 0.136392 24.421669 24.653864 5.395215 -1.472278 19.901381 0.155914 28.709761 -0.000000 4 Gd 10.294690 7.331962 10.648338 2.067723 161.684255 0.33786128E+04 0.11847976E+06 19.981300 15.990299 1.547838 2.222268 0.998889 78.292491 190.195288 0.615452 0.283796 -1.311069 0.021685 -0.006763 0.023917 0.032985 -0.063875 -0.056760 0.020478 -0.129498 -0.223542 -0.114302 -0.022089 0.136392 24.421679 24.938346 5.260762 -0.488214 19.616931 -1.397685 28.709761 -0.000000 5 H 6.735973 1.853845 4.056476 0.118715 1.119929 0.78883330E+01 0.77340519E+02 1.783486 1.640047 -1.226884 2.293103 0.995478 3.639935 10.257191 0.488569 1.278671 -0.707511 0.000913 0.003267 -0.040282 0.040425 0.002976 0.002983 0.002106 -0.009780 0.027192 -0.010537 0.000324 0.010213 1.859815 1.344547 0.076145 -0.040565 1.571434 -0.109493 2.663464 0.000000 6 H 9.795510 7.932132 1.575554 0.120804 1.097564 0.77048957E+01 0.75354818E+02 1.782419 1.637363 -1.260025 2.279966 0.994305 3.677142 10.464804 0.479963 1.304832 -0.701547 -0.002330 -0.027393 0.029484 0.040312 0.006267 0.005840 -0.003436 0.001355 0.031384 -0.013311 0.000752 0.012558 1.868145 1.451984 0.019999 0.068836 2.247491 -0.578601 1.904961 0.000000 7 H 7.240455 3.447449 7.755756 0.109893 1.197306 0.88922162E+01 0.90381403E+02 1.907507 1.775061 -1.333005 2.240910 0.992842 3.886360 11.374394 0.453512 1.328764 -0.696498 0.006053 0.028541 0.028928 0.041086 0.005156 0.002461 0.007419 -0.019177 0.052244 -0.019604 -0.001099 0.020703 1.981742 1.591059 0.226643 0.182176 2.428368 0.419389 1.925800 0.000000 8 H 10.963440 11.149625 8.710637 0.116289 1.281331 0.98707817E+01 0.10103342E+03 1.873961 1.781422 -1.135844 2.336876 0.996227 3.520320 9.714211 0.496340 1.205628 -0.727393 -0.006059 0.001350 0.039746 0.040228 0.002666 -0.004914 0.008863 -0.012778 0.036551 -0.014865 -0.002377 0.017243 1.899712 1.513053 0.064008 0.003204 1.700131 -0.173646 2.485954 0.000000 9 H 9.297810 3.031068 15.645902 0.120195 1.073642 0.77392043E+01 0.75137515E+02 1.716223 1.614001 -0.847335 2.479335 0.999022 3.400731 9.380496 0.499808 1.262242 -0.713389 -0.020530 -0.001474 -0.036086 0.041543 0.003996 0.009361 -0.005704 -0.006835 0.034758 -0.015454 -0.000603 0.016056 1.756005 1.529073 0.101543 0.400896 1.567654 0.102301 2.171288 0.000000 10 H 10.488893 9.549257 5.016662 0.124162 1.089078 0.78046211E+01 0.75575998E+02 1.706267 1.602067 -0.824386 2.492223 0.999430 3.294906 8.938428 0.512901 1.233220 -0.720932 -0.012710 -0.032427 -0.024589 0.042634 0.008302 0.002717 0.009474 -0.015661 0.026830 -0.015960 -0.001834 0.017794 1.747867 1.374163 0.235691 0.134023 2.057874 0.370055 1.811564 0.000000 11 H 13.242864 5.975322 4.785015 0.118715 1.119929 0.78883334E+01 0.77340522E+02 1.783486 1.640047 -1.226884 2.293104 0.995478 3.639935 10.257190 0.488569 1.278670 -0.707511 -0.003344 0.000570 0.040282 0.040425 -0.001890 0.003179 0.001797 0.010807 0.027192 -0.010537 0.000324 0.010213 1.859815 1.588836 -0.039328 -0.116326 1.327144 0.010117 2.663464 0.000000 12 H 6.440075 5.806793 7.265937 0.120804 1.097564 0.77048950E+01 0.75354806E+02 1.782418 1.637363 -1.260025 2.279966 0.994305 3.677142 10.464802 0.479963 1.304831 -0.701548 0.025761 -0.009600 -0.029484 0.040312 0.004502 -0.000611 0.006748 0.008826 0.031384 -0.013311 0.000752 0.012558 1.868145 2.117662 -0.294658 -0.493688 1.581812 0.309499 1.904960 0.000000 13 H 11.586518 6.200254 1.085735 0.109893 1.197306 0.88922132E+01 0.90381359E+02 1.907506 1.775061 -1.333004 2.240910 0.992842 3.886360 11.374391 0.453513 1.328764 -0.696498 -0.028390 0.006725 -0.028928 0.041086 -0.004136 0.007759 -0.000945 0.020141 0.052244 -0.019604 -0.001099 0.020703 1.981741 2.450583 -0.179644 0.457016 1.568842 -0.014523 1.925799 0.000000 14 H 3.032069 6.125879 0.130854 0.116289 1.281330 0.98707745E+01 0.10103333E+03 1.873961 1.781422 -1.135843 2.336876 0.996227 3.520319 9.714208 0.496340 1.205629 -0.727393 0.001369 0.006054 -0.039746 0.040228 -0.003245 0.005913 -0.008231 0.012230 0.036550 -0.014865 -0.002377 0.017243 1.899712 1.715425 -0.031651 -0.155621 1.497758 0.077103 2.485953 0.000000 15 H 16.168039 7.382685 10.878571 0.120195 1.073641 0.77392001E+01 0.75137465E+02 1.716222 1.614001 -0.847335 2.479335 0.999022 3.400730 9.380493 0.499807 1.262243 -0.713389 0.010106 0.017931 0.036086 0.041543 -0.000104 -0.001157 0.010901 0.010514 0.034758 -0.015454 -0.000603 0.016056 1.756005 1.639073 0.049547 0.263812 1.457654 0.318726 2.171287 0.000000 16 H 4.681737 5.870993 3.824829 0.124162 1.089077 0.78046155E+01 0.75575927E+02 1.706266 1.602066 -0.824385 2.492223 0.999430 3.294905 8.938423 0.512901 1.233220 -0.720932 0.034749 -0.002367 0.024589 0.042634 -0.000781 0.009726 -0.001592 0.022771 0.026830 -0.015960 -0.001834 0.017794 1.747866 2.115132 -0.114556 0.391836 1.316903 -0.036974 1.811563 0.000000 17 H 13.603688 11.029337 13.626506 0.118716 1.119929 0.78883333E+01 0.77340529E+02 1.783487 1.640048 -1.226884 2.293103 0.995478 3.639935 10.257194 0.488568 1.278671 -0.707511 -0.000913 -0.003267 0.040282 0.040425 0.002976 0.002983 0.002106 -0.009780 0.027192 -0.010537 0.000324 0.010213 1.859815 1.344547 0.076145 -0.040565 1.571434 -0.109493 2.663464 0.000000 18 H 10.544151 4.951050 16.107428 0.120804 1.097565 0.77048972E+01 0.75354831E+02 1.782418 1.637363 -1.260025 2.279966 0.994305 3.677142 10.464802 0.479963 1.304831 -0.701548 0.002330 0.027393 -0.029484 0.040312 0.006267 0.005840 -0.003436 0.001355 0.031384 -0.013311 0.000752 0.012558 1.868145 1.451984 0.019999 0.068836 2.247491 -0.578601 1.904961 0.000000 19 H 13.099206 9.435733 9.927226 0.109893 1.197307 0.88922209E+01 0.90381456E+02 1.907507 1.775061 -1.333005 2.240910 0.992842 3.886361 11.374395 0.453513 1.328764 -0.696498 -0.006053 -0.028541 -0.028928 0.041086 0.005156 0.002461 0.007419 -0.019177 0.052244 -0.019604 -0.001099 0.020703 1.981742 1.591059 0.226643 0.182176 2.428368 0.419388 1.925800 0.000000 20 H 9.376221 1.733557 8.972345 0.116289 1.281331 0.98707841E+01 0.10103346E+03 1.873962 1.781423 -1.135844 2.336875 0.996227 3.520320 9.714214 0.496339 1.205629 -0.727393 0.006059 -0.001350 -0.039746 0.040228 0.002666 -0.004914 0.008863 -0.012778 0.036550 -0.014865 -0.002377 0.017243 1.899713 1.513054 0.064008 0.003204 1.700131 -0.173646 2.485955 0.000000 21 H 11.041851 9.852114 2.037080 0.120195 1.073642 0.77392054E+01 0.75137530E+02 1.716223 1.614002 -0.847336 2.479335 0.999022 3.400731 9.380497 0.499807 1.262243 -0.713389 0.020530 0.001474 0.036086 0.041543 0.003996 0.009361 -0.005704 -0.006835 0.034758 -0.015454 -0.000603 0.016056 1.756005 1.529073 0.101543 0.400896 1.567655 0.102301 2.171289 0.000000 22 H 9.850768 3.333925 12.666320 0.124162 1.089077 0.78046172E+01 0.75575941E+02 1.706266 1.602065 -0.824385 2.492223 0.999430 3.294905 8.938420 0.512902 1.233219 -0.720932 0.012710 0.032427 0.024589 0.042634 0.008302 0.002717 0.009474 -0.015661 0.026830 -0.015960 -0.001834 0.017794 1.747865 1.374162 0.235691 0.134023 2.057872 0.370054 1.811562 0.000000 23 H 7.096797 6.907860 12.897967 0.118716 1.119929 0.78883349E+01 0.77340538E+02 1.783486 1.640047 -1.226884 2.293103 0.995478 3.639935 10.257189 0.488569 1.278670 -0.707511 0.003344 -0.000570 -0.040282 0.040425 -0.001890 0.003179 0.001797 0.010807 0.027192 -0.010537 0.000324 0.010213 1.859814 1.588836 -0.039328 -0.116326 1.327144 0.010117 2.663463 0.000000 24 H 13.899586 7.076389 10.417045 0.120804 1.097564 0.77048956E+01 0.75354815E+02 1.782419 1.637363 -1.260025 2.279966 0.994305 3.677142 10.464803 0.479963 1.304831 -0.701548 -0.025761 0.009600 0.029484 0.040312 0.004502 -0.000611 0.006748 0.008826 0.031384 -0.013311 0.000752 0.012558 1.868145 2.117663 -0.294658 -0.493688 1.581812 0.309499 1.904961 0.000000 25 H 8.753143 6.682928 16.597247 0.109893 1.197305 0.88922085E+01 0.90381305E+02 1.907506 1.775061 -1.333004 2.240910 0.992842 3.886359 11.374390 0.453512 1.328764 -0.696498 0.028390 -0.006725 0.028928 0.041086 -0.004136 0.007759 -0.000945 0.020141 0.052244 -0.019604 -0.001099 0.020703 1.981741 2.450583 -0.179644 0.457016 1.568842 -0.014523 1.925799 0.000000 26 H 17.307592 6.757303 17.552128 0.116289 1.281330 0.98707759E+01 0.10103335E+03 1.873961 1.781422 -1.135843 2.336876 0.996227 3.520319 9.714208 0.496340 1.205629 -0.727393 -0.001369 -0.006054 0.039746 0.040228 -0.003245 0.005913 -0.008231 0.012230 0.036551 -0.014865 -0.002377 0.017243 1.899712 1.715425 -0.031651 -0.155621 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9.582705 6.885187 12.803717 -0.655669 49.292080 0.61760377E+03 0.15365535E+05 10.679046 7.702841 0.228651 2.097524 0.997375 29.114213 77.769894 0.683353 0.360266 -1.138367 -0.020683 -0.063086 0.080046 0.103995 -0.019831 0.022503 0.001353 -0.140561 -0.021786 -0.076674 -0.000020 0.076694 13.284797 8.717378 0.411273 -3.187149 6.506196 0.162968 24.630817 0.000001 96 O 11.811838 6.564884 8.981010 -0.732827 53.194286 0.83138865E+03 0.22314878E+05 11.308619 9.031398 -0.030991 1.976799 0.997385 31.854607 88.832822 0.620267 0.367906 -1.130641 0.100524 -0.017494 -0.027423 0.105656 -0.033816 -0.032765 -0.067660 -0.133027 -0.014510 -0.101421 -0.008636 0.110056 13.309475 18.693459 -2.506592 -4.834036 9.466166 2.385140 11.768801 0.000001 97 O 10.493282 6.822479 14.834254 -0.698478 45.115762 0.63729505E+03 0.15975685E+05 10.028124 7.802266 0.282105 2.107193 0.997021 29.694778 79.545218 0.682111 0.358205 -1.140332 -0.039684 -0.121612 -0.061114 0.141772 -0.018468 0.053110 -0.005525 -0.081102 -0.063852 -0.079635 0.019321 0.060314 11.821909 15.428386 1.659480 5.614543 7.288603 0.022094 12.748738 0.000001 98 O 12.423688 5.395933 7.213949 -0.639764 33.388531 0.51342040E+03 0.12200991E+05 8.160864 6.951288 0.439513 2.172612 0.997755 28.412872 74.256121 0.730290 0.352930 -1.143859 0.077149 -0.000563 0.010895 0.077917 0.015404 0.014379 -0.012341 -0.142362 0.144832 -0.098635 0.038618 0.060017 8.975844 9.196281 1.078636 2.014790 6.547922 2.511334 11.183330 0.000001 99 O 9.792601 3.811582 0.008488 -0.694575 39.297563 0.61965440E+03 0.15448048E+05 9.155541 7.701832 0.200788 2.072660 0.997623 29.949038 80.399254 0.684403 0.358980 -1.138005 0.027060 -0.037956 -0.085233 0.097147 0.040395 0.005056 -0.002346 -0.152526 0.005703 -0.087586 0.002222 0.085363 10.294079 9.768750 -0.323132 -3.703454 6.269281 0.592787 14.844207 0.000001 100 O 13.970953 7.380061 15.673311 -0.645680 38.414421 0.57287168E+03 0.13993986E+05 9.036161 7.411579 0.271277 2.118292 0.997151 28.738374 76.186157 0.697311 0.359580 -1.138360 0.066490 -0.042924 -0.009809 0.079747 0.026995 0.053943 -0.016109 -0.099521 -0.075010 -0.091624 0.022428 0.069196 10.360943 15.868932 -2.339195 2.998344 6.316831 -0.998993 8.897066 0.000001 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000053 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= 112986 The rms potential error without charges in kcal/mol is= 5.09665 The rms potential error with partial charges in kcal/mol is= 1.91411 The RRMSE value at monopole order= 0.37556 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.91165 The RRMSE value at monopole order with cloud penetration is= 0.37508 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.61208 The RRMSE value at dipole order= 0.12009 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.60228 The RRMSE value at dipole order with cloud penetration= 0.11817 ****************************************************** 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.