76 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 10.339000 0.000000 0.000000 }, { 0.000000 10.339000 0.000000 }, { 0.000000 0.000000 14.057000 }] Gd 9.015298 8.927727 11.722273 2.098631 Gd 1.323702 1.411273 4.693773 2.098631 Gd 1.411273 9.015298 1.179523 2.098632 Gd 8.927727 1.323702 8.208023 2.098632 H 1.194154 10.252152 9.803352 0.111556 H 4.686669 9.337151 11.642007 0.130782 H 4.678397 0.059966 7.713076 0.134581 H 9.144845 0.086848 2.774852 0.111556 H 5.652331 1.001849 4.613507 0.130782 H 5.660602 10.279034 0.684576 0.134581 H 0.086848 1.194154 13.317602 0.111556 H 1.001849 4.686669 1.099257 0.130782 H 10.279034 4.678397 11.227326 0.134581 H 10.252152 9.144845 6.289102 0.111556 H 9.337151 5.652331 8.127757 0.130782 H 0.059966 5.660602 4.198826 0.134581 C 2.086410 0.394950 7.336348 0.613157 C 2.825649 0.019644 8.567742 -0.009460 C 2.138105 10.144627 9.768209 -0.106621 C 2.843225 9.774491 10.908232 -0.029649 C 4.214176 9.613202 10.864655 -0.093971 C 4.905855 9.857203 9.675433 -0.033174 C 4.209007 10.231474 8.522759 -0.095682 C 2.077105 9.545999 12.183202 0.662205 C 6.419485 9.860304 9.700736 0.683619 C 8.252590 9.944050 0.307848 0.613157 C 7.513351 -0.019644 1.539241 -0.009460 C 8.200895 0.194373 2.739709 -0.106621 C 7.495775 0.564509 3.879732 -0.029649 C 6.124824 0.725798 3.836155 -0.093971 C 5.433145 0.481797 2.646933 -0.033174 C 6.129993 0.107526 1.494259 -0.095682 C 8.261895 0.793001 5.154702 0.662205 C 3.919515 0.478696 2.672236 0.683619 C 9.944050 2.086410 10.850598 0.613157 C -0.019644 2.825649 12.081991 -0.009460 C 0.194373 2.138105 13.282459 -0.106621 C 0.564509 2.843225 0.365482 -0.029649 C 0.725798 4.214176 0.321905 -0.093971 C 0.481797 4.905855 13.189683 -0.033174 C 0.107526 4.209007 12.037009 -0.095682 C 0.793001 2.077105 1.640452 0.662205 C 0.478696 6.419485 13.214986 0.683619 C 0.394950 8.252590 3.822098 0.613157 C 0.019644 7.513351 5.053491 -0.009460 C 10.144627 8.200895 6.253959 -0.106621 C 9.774491 7.495775 7.393982 -0.029649 C 9.613202 6.124824 7.350405 -0.093971 C 9.857203 5.433145 6.161183 -0.033174 C 10.231474 6.129993 5.008509 -0.095682 C 9.545999 8.261895 8.668952 0.662205 C 9.860304 3.919515 6.186486 0.683619 O 2.607496 0.070305 6.203354 -0.634706 O 0.990476 1.052510 7.353779 -0.716835 O 0.825052 9.592524 12.155510 -0.725834 O 2.710886 9.364032 13.246052 -0.634813 O 6.996401 9.211015 10.615003 -0.678562 O 6.981927 0.190238 8.795184 -0.675226 O 7.731504 10.268695 13.231854 -0.634706 O 9.348524 9.286490 0.325279 -0.716835 O 9.513948 0.746476 5.127010 -0.725834 O 7.628114 0.974968 6.217552 -0.634813 O 3.342599 1.127985 3.586503 -0.678562 O 3.357073 10.148762 1.766684 -0.675226 O 10.268695 2.607496 9.717604 -0.634706 O 9.286490 0.990476 10.868029 -0.716835 O 0.746476 0.825052 1.612760 -0.725834 O 0.974968 2.710886 2.703302 -0.634813 O 1.127985 6.996401 0.072253 -0.678562 O 10.148762 6.981927 12.309434 -0.675226 O 0.070305 7.731504 2.689104 -0.634706 O 1.052510 9.348524 3.839529 -0.716835 O 9.592524 9.513948 8.641260 -0.725834 O 9.364032 7.628114 9.731802 -0.634813 O 9.211015 3.342599 7.100753 -0.678562 O 0.190238 3.357073 5.280934 -0.675226 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 9.015298 8.927727 11.722273 2.098631 143.724270 0.31642420E+04 0.10906343E+06 18.419760 15.436880 1.754047 2.296007 0.998192 76.948686 184.796743 0.629240 0.282410 -1.313821 -0.000763 -0.002878 -0.011418 0.011800 0.144135 -0.072930 -0.067653 -0.096097 -0.224174 -0.129791 -0.091734 0.221525 21.666239 22.016372 -2.943229 2.689182 18.468247 1.147172 24.514100 0.000001 2 Gd 1.323702 1.411273 4.693773 2.098631 143.724277 0.31642422E+04 0.10906344E+06 18.419761 15.436880 1.754047 2.296007 0.998192 76.948688 184.796750 0.629240 0.282410 -1.313821 0.000763 0.002878 -0.011418 0.011800 0.144135 0.072930 0.067653 -0.096097 -0.224174 -0.129791 -0.091734 0.221525 21.666240 22.016371 -2.943229 -2.689182 18.468247 -1.147173 24.514101 0.000001 3 Gd 1.411273 9.015298 1.179523 2.098632 143.724235 0.31642410E+04 0.10906338E+06 18.419756 15.436877 1.754049 2.296008 0.998192 76.948680 184.796715 0.629240 0.282410 -1.313821 0.002878 -0.000763 -0.011418 0.011800 -0.144135 0.067653 -0.072930 0.096097 -0.224174 -0.129791 -0.091734 0.221525 21.666235 18.468243 2.943229 -1.147173 22.016368 2.689181 24.514095 0.000002 4 Gd 8.927727 1.323702 8.208023 2.098632 143.724272 0.31642420E+04 0.10906343E+06 18.419760 15.436880 1.754048 2.296007 0.998192 76.948686 184.796743 0.629240 0.282410 -1.313821 -0.002878 0.000763 -0.011418 0.011800 -0.144135 -0.067653 0.072930 0.096097 -0.224174 -0.129791 -0.091734 0.221525 21.666240 18.468247 2.943230 1.147173 22.016371 -2.689182 24.514101 0.000001 5 H 1.194154 10.252152 9.803352 0.111556 1.013425 0.74325884E+01 0.73476868E+02 1.807221 1.697773 -1.592238 2.111728 0.991425 4.220992 12.881656 0.426035 1.454288 -0.669438 -0.035023 0.006038 0.000267 0.035540 -0.003464 0.000958 0.003248 0.004703 0.001716 -0.006128 0.002025 0.004103 1.879119 2.512560 -0.101521 -0.015412 1.453193 0.019219 1.671604 -0.000000 6 H 4.686669 9.337151 11.642007 0.130782 1.201146 0.89683901E+01 0.90025584E+02 1.822374 1.717415 -1.178326 2.328863 0.995920 3.484718 9.663234 0.494752 1.233296 -0.720043 0.020297 -0.011778 0.035009 0.042147 -0.000126 0.008556 -0.006168 0.000486 0.019387 -0.009858 -0.003424 0.013282 1.859192 2.000709 -0.124934 0.319495 1.430077 -0.200373 2.146790 -0.000001 7 H 4.678397 0.059966 7.713076 0.134581 1.101872 0.80340014E+01 0.78738109E+02 1.742737 1.642090 -1.149784 2.348709 0.996278 3.430852 9.510684 0.496546 1.258616 -0.713847 0.023145 0.005516 -0.037556 0.044458 -0.003585 -0.010216 -0.004435 0.005467 0.021659 -0.012632 -0.001670 0.014302 1.781977 1.907252 0.064557 -0.340539 1.326196 -0.149437 2.112485 -0.000000 8 H 9.144845 0.086848 2.774852 0.111556 1.013424 0.74325822E+01 0.73476793E+02 1.807220 1.697772 -1.592238 2.111728 0.991425 4.220992 12.881656 0.426035 1.454288 -0.669438 0.035023 -0.006038 0.000267 0.035540 -0.003464 -0.000958 -0.003248 0.004703 0.001716 -0.006128 0.002025 0.004103 1.879118 2.512558 -0.101521 0.015411 1.453192 -0.019219 1.671604 -0.000000 9 H 5.652331 1.001849 4.613507 0.130782 1.201146 0.89683901E+01 0.90025584E+02 1.822374 1.717415 -1.178326 2.328863 0.995920 3.484718 9.663234 0.494752 1.233296 -0.720043 -0.020297 0.011778 0.035009 0.042147 -0.000126 -0.008556 0.006168 0.000486 0.019387 -0.009858 -0.003424 0.013282 1.859192 2.000709 -0.124934 -0.319495 1.430077 0.200373 2.146790 -0.000001 10 H 5.660602 10.279034 0.684576 0.134581 1.101872 0.80340023E+01 0.78738115E+02 1.742737 1.642089 -1.149784 2.348709 0.996278 3.430851 9.510679 0.496547 1.258615 -0.713847 -0.023145 -0.005516 -0.037556 0.044458 -0.003585 0.010216 0.004435 0.005467 0.021659 -0.012632 -0.001670 0.014302 1.781977 1.907252 0.064557 0.340539 1.326195 0.149436 2.112484 -0.000000 11 H 0.086848 1.194154 13.317602 0.111556 1.013424 0.74325882E+01 0.73476865E+02 1.807221 1.697773 -1.592238 2.111728 0.991425 4.220992 12.881656 0.426035 1.454288 -0.669438 -0.006038 -0.035023 0.000267 0.035540 0.003464 -0.003248 0.000958 -0.004703 0.001716 -0.006128 0.002025 0.004103 1.879119 1.453193 0.101521 -0.019219 2.512559 -0.015411 1.671604 -0.000000 12 H 1.001849 4.686669 1.099257 0.130782 1.201146 0.89683901E+01 0.90025587E+02 1.822374 1.717415 -1.178326 2.328863 0.995920 3.484718 9.663235 0.494752 1.233296 -0.720043 0.011778 0.020297 0.035009 0.042147 0.000126 0.006168 0.008556 -0.000486 0.019387 -0.009858 -0.003424 0.013282 1.859192 1.430077 0.124934 0.200373 2.000709 0.319495 2.146790 -0.000001 13 H 10.279034 4.678397 11.227326 0.134581 1.101872 0.80339983E+01 0.78738073E+02 1.742737 1.642090 -1.149784 2.348709 0.996278 3.430851 9.510682 0.496546 1.258616 -0.713847 -0.005516 0.023145 -0.037556 0.044458 0.003585 0.004435 -0.010216 -0.005467 0.021659 -0.012632 -0.001670 0.014302 1.781977 1.326196 -0.064557 0.149437 1.907252 -0.340539 2.112484 -0.000000 14 H 10.252152 9.144845 6.289102 0.111556 1.013424 0.74325822E+01 0.73476793E+02 1.807220 1.697772 -1.592238 2.111728 0.991425 4.220992 12.881656 0.426035 1.454288 -0.669438 0.006038 0.035023 0.000267 0.035540 0.003464 0.003248 -0.000958 -0.004703 0.001716 -0.006128 0.002025 0.004103 1.879118 1.453192 0.101521 0.019219 2.512558 0.015411 1.671604 -0.000000 15 H 9.337151 5.652331 8.127757 0.130782 1.201146 0.89683901E+01 0.90025582E+02 1.822374 1.717415 -1.178326 2.328863 0.995920 3.484718 9.663233 0.494752 1.233295 -0.720043 -0.011778 -0.020297 0.035009 0.042147 0.000126 -0.006168 -0.008556 -0.000486 0.019387 -0.009858 -0.003424 0.013282 1.859192 1.430077 0.124934 -0.200373 2.000708 -0.319495 2.146790 -0.000001 16 H 0.059966 5.660602 4.198826 0.134581 1.101872 0.80340020E+01 0.78738114E+02 1.742737 1.642090 -1.149784 2.348709 0.996278 3.430851 9.510680 0.496547 1.258615 -0.713847 0.005516 -0.023145 -0.037556 0.044458 0.003585 -0.004435 0.010216 -0.005467 0.021659 -0.012632 -0.001670 0.014302 1.781977 1.326196 -0.064557 -0.149436 1.907252 0.340539 2.112484 -0.000000 17 C 2.086410 0.394950 7.336348 0.613157 24.422243 0.26000239E+03 0.54408118E+04 7.800308 5.742161 -0.085717 2.026945 0.999557 22.503870 63.494782 0.615482 0.475559 -1.017080 -0.038456 0.001071 -0.036381 0.052949 0.074261 -0.033362 0.024717 -0.072713 -0.244721 -0.107666 -0.015860 0.123526 9.391944 10.006024 -2.318963 2.762849 5.358258 -0.926793 12.811550 -0.000000 18 C 2.825649 0.019644 8.567742 -0.009460 38.436504 0.41635285E+03 0.96012687E+04 9.811875 6.742896 0.121709 2.057009 0.999212 26.494550 73.370992 0.648599 0.409508 -1.077782 0.018576 -0.012569 0.032939 0.039850 -0.008072 -0.010107 0.014275 -0.017002 -0.013495 -0.016424 -0.007794 0.024219 12.450935 16.029073 -1.353485 2.892408 5.309433 -2.324136 16.014299 0.000001 19 C 2.138105 10.144627 9.768209 -0.106621 36.642784 0.48105373E+03 0.11677422E+05 9.865393 7.525817 -0.263638 1.890627 0.998794 30.303224 90.483470 0.571489 0.441515 -1.041734 0.019413 0.001753 -0.003381 0.019783 0.005342 0.004734 0.029964 -0.063025 -0.114552 -0.047603 -0.012748 0.060350 11.489641 12.817879 -0.651626 -0.195820 5.407033 -2.042320 16.244012 -0.000001 20 C 2.843225 9.774491 10.908232 -0.029649 38.235541 0.41915724E+03 0.96685901E+04 9.724597 6.719489 0.177937 2.068190 0.999269 26.667957 73.523369 0.657345 0.403949 -1.082991 0.027433 0.011185 -0.038416 0.048513 0.000268 0.015197 0.004917 -0.009702 -0.017636 -0.019678 0.006067 0.013611 12.326000 16.293889 -0.392857 -3.331848 5.176953 -1.897050 15.507157 0.000001 21 C 4.214176 9.613202 10.864655 -0.093971 35.690190 0.42459897E+03 0.99410917E+04 9.494497 6.930827 -0.054903 1.958382 0.999496 29.127093 84.047202 0.616635 0.424251 -1.057383 -0.009994 0.007934 -0.011968 0.017495 0.010529 0.024701 0.012494 -0.082292 -0.021648 -0.051464 0.000777 0.050687 11.496635 18.241982 -0.352924 -3.051201 4.997913 -1.300316 11.250009 -0.000003 22 C 4.905855 9.857203 9.675433 -0.033174 41.095226 0.43043212E+03 0.99777748E+04 10.212033 6.798114 0.110316 2.041556 0.999281 26.851028 73.799567 0.656257 0.402627 -1.085724 -0.049619 0.000403 -0.002548 0.049686 -0.004275 -0.005019 -0.007719 -0.027276 0.025263 -0.019907 0.003244 0.016663 13.680505 24.001131 -0.453965 -0.144332 5.348416 -1.562090 11.691967 0.000001 23 C 4.209007 10.231474 8.522759 -0.095682 35.999099 0.43159808E+03 0.10137480E+05 9.539862 6.982497 -0.036195 1.964043 0.999477 29.130925 83.953258 0.615577 0.423617 -1.058703 -0.006843 -0.008254 0.013929 0.017577 0.007951 -0.022077 0.019790 -0.063767 -0.004381 -0.046430 0.004677 0.041753 11.522151 18.276959 -1.270936 2.509047 5.011549 -1.506036 11.277945 -0.000003 24 C 2.077105 9.545999 12.183202 0.662205 22.191992 0.23220739E+03 0.47402921E+04 7.390239 5.481685 -0.143654 2.024964 0.999369 21.759230 61.334432 0.618292 0.485270 -1.008422 -0.037488 -0.006290 0.054498 0.066445 -0.009752 0.024363 0.032317 -0.160833 -0.240077 -0.096753 -0.028968 0.125721 8.801642 10.217036 0.177600 -1.923832 4.393053 -1.097120 11.794836 -0.000001 25 C 6.419485 9.860304 9.700736 0.683619 24.174434 0.23468249E+03 0.47902810E+04 7.834316 5.506601 -0.177636 2.018310 0.999092 21.393573 59.758570 0.619310 0.484527 -1.011600 0.077883 -0.008096 -0.002604 0.078346 -0.015923 -0.010676 0.087133 -0.130649 0.131653 -0.089180 -0.043197 0.132377 9.917153 16.250308 -0.080598 -0.000303 5.427719 -2.148366 8.073433 -0.000000 26 C 8.252590 9.944050 0.307848 0.613157 24.422243 0.26000228E+03 0.54408089E+04 7.800308 5.742159 -0.085717 2.026945 0.999557 22.503869 63.494778 0.615482 0.475559 -1.017080 0.038456 -0.001071 -0.036381 0.052949 0.074261 0.033362 -0.024717 -0.072713 -0.244721 -0.107666 -0.015860 0.123526 9.391945 10.006027 -2.318964 -2.762853 5.358258 0.926794 12.811549 -0.000000 27 C 7.513351 -0.019644 1.539241 -0.009460 38.436520 0.41635292E+03 0.96012703E+04 9.811876 6.742896 0.121709 2.057008 0.999212 26.494550 73.370985 0.648599 0.409508 -1.077782 -0.018576 0.012569 0.032939 0.039850 -0.008072 0.010107 -0.014275 -0.017002 -0.013495 -0.016424 -0.007794 0.024219 12.450939 16.029078 -1.353488 -2.892424 5.309435 2.324138 16.014304 0.000001 28 C 8.200895 0.194373 2.739709 -0.106621 36.642767 0.48105363E+03 0.11677419E+05 9.865390 7.525817 -0.263638 1.890627 0.998794 30.303224 90.483469 0.571489 0.441515 -1.041734 -0.019413 -0.001753 -0.003381 0.019783 0.005342 -0.004734 -0.029964 -0.063025 -0.114552 -0.047602 -0.012748 0.060350 11.489638 12.817871 -0.651627 0.195815 5.407032 2.042320 16.244010 -0.000001 29 C 7.495775 0.564509 3.879732 -0.029649 38.235542 0.41915727E+03 0.96685909E+04 9.724597 6.719489 0.177937 2.068190 0.999269 26.667958 73.523370 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0.000001 73 O 9.592524 9.513948 8.641260 -0.725834 50.846040 0.83658729E+03 0.22505400E+05 10.986362 9.097096 -0.102346 1.964005 0.995816 31.539332 88.257804 0.613769 0.370959 -1.127507 0.043133 -0.091196 -0.000250 0.100883 0.025990 0.021993 0.000715 0.083983 -0.252755 -0.087158 -0.006912 0.094070 12.612922 8.569953 -0.066321 -0.174670 19.665759 1.548476 9.603052 0.000001 74 O 9.364032 7.628114 9.731802 -0.634813 36.060623 0.53063122E+03 0.12698567E+05 8.588423 7.069796 0.562559 2.216486 0.998217 28.250366 73.789961 0.724589 0.353226 -1.145042 0.019303 -0.045160 -0.058151 0.076115 0.004562 0.023472 -0.062921 0.104385 -0.017972 -0.096137 0.029358 0.066779 9.666746 5.579327 -0.031794 -0.843611 8.277952 -1.934069 15.142958 -0.000000 75 O 9.211015 3.342599 7.100753 -0.678562 40.468466 0.58196220E+03 0.14280264E+05 9.369658 7.454658 0.296827 2.114586 0.997269 29.369062 78.179484 0.697064 0.358090 -1.138892 0.032602 0.070247 -0.050092 0.092233 0.027117 0.049508 -0.012984 0.110840 0.098784 -0.083790 -0.002535 0.086325 11.021858 6.999918 2.726938 -2.339689 14.992179 -4.932885 11.073478 -0.000000 76 O 0.190238 3.357073 5.280934 -0.675226 41.594988 0.59537463E+03 0.14665998E+05 9.489892 7.512613 0.338894 2.127391 0.998174 29.219313 77.467377 0.699458 0.355486 -1.143059 -0.085336 0.062980 -0.007591 0.106331 -0.009614 0.026748 0.022136 0.106892 0.147161 -0.083521 0.014793 0.068728 11.187799 7.334793 -3.177702 -3.075627 14.885575 4.990374 11.343028 -0.000000 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -0.000019 The total net atomic charge of the unit cell is -0.000006 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= 111972 The rms potential error without charges in kcal/mol is= 4.15972 The rms potential error with partial charges in kcal/mol is= 1.25889 The RRMSE value at monopole order= 0.30264 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.24672 The RRMSE value at monopole order with cloud penetration is= 0.29971 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.40427 The RRMSE value at dipole order= 0.09719 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.38607 The RRMSE value at dipole order with cloud penetration= 0.09281 ****************************************************** 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.