72 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 10.672700 0.000000 0.000000 }, { 0.000000 10.692600 0.000000 }, { 0.000000 -1.609749 15.670838 }] Tb 0.342487 6.432531 15.380927 2.075519 Tb 5.678837 7.191745 8.125330 2.075519 Tb 10.330213 2.650320 0.289911 2.075519 Tb 4.993863 1.891106 7.545508 2.075519 H 8.576582 1.423350 12.572713 0.128236 H 6.984215 1.709648 10.701615 0.137663 H 3.240232 1.508327 10.933544 0.128235 H 1.647865 1.222028 12.804642 0.137663 H 2.096118 7.659501 3.098125 0.128236 H 3.688485 7.373203 4.969223 0.137663 H 7.432468 7.574524 4.737294 0.128235 H 9.024835 7.860823 2.866196 0.137663 C 9.818884 3.680400 13.708849 0.719435 C 8.835928 3.459680 12.630695 -0.134700 C 8.339648 2.264515 12.201314 -0.113417 C 7.424997 2.433270 11.130996 -0.086859 C 7.242494 3.731802 10.783104 -0.133330 C 6.355593 4.272706 9.733157 0.726169 C 4.482534 -0.748723 9.797408 0.719435 C 3.499578 -0.528004 10.875562 -0.134700 C 3.003298 0.667162 11.304943 -0.113416 C 2.088647 0.498407 12.375261 -0.086859 C 1.906144 -0.800126 12.723153 -0.133330 C 1.019243 -1.341029 13.773100 0.726169 C 0.853816 5.402451 1.961989 0.719435 C 1.836772 5.623171 3.040143 -0.134700 C 2.333052 6.818336 3.469524 -0.113417 C 3.247703 6.649581 4.539842 -0.086859 C 3.430206 5.351049 4.887734 -0.133330 C 4.317107 4.810145 5.937681 0.726169 C 6.190166 9.831574 5.873430 0.719435 C 7.173122 9.610855 4.795276 -0.134700 C 7.669402 8.415689 4.365895 -0.113416 C 8.584053 8.584444 3.295577 -0.086859 C 8.766556 9.882977 2.947685 -0.133331 C 9.653457 10.423880 1.897738 0.726169 S 8.190764 4.778113 11.750778 0.199508 S 2.854414 8.846164 11.755479 0.199508 S 2.481936 4.304738 3.920060 0.199507 S 7.818286 0.236687 3.915359 0.199508 N 8.115521 6.478138 15.087883 0.756189 N 2.779171 7.146139 8.418374 0.756189 N 2.557179 2.604713 0.582955 0.756189 N 7.893529 1.936712 7.252464 0.756189 O 10.276743 4.843064 13.840484 -0.680871 O 5.701356 3.454233 9.040506 -0.706074 O 8.669434 7.339456 0.280508 -0.535722 O 8.866879 7.234512 14.428141 -0.531034 O 6.893497 6.455535 14.912369 -0.403796 O 10.136930 2.692031 14.420305 -0.719254 O 6.311835 5.521384 9.599955 -0.697661 O 4.940393 8.781212 9.665773 -0.680871 O 0.365006 -0.522556 14.465751 -0.706074 O 3.333084 7.894569 7.554911 -0.535721 O 3.530529 6.389765 9.078116 -0.531034 O 1.557147 7.168741 8.593888 -0.403797 O 4.800580 0.239646 9.085952 -0.719254 O 0.975485 8.102892 13.906302 -0.697662 O 0.395957 4.239787 1.830354 -0.680871 O 4.971344 5.628618 6.630332 -0.706074 O 2.003266 1.743395 15.390330 -0.535721 O 1.805821 1.848339 1.242697 -0.531034 O 3.779203 2.627316 0.758469 -0.403796 O 0.535770 6.390820 1.250533 -0.719254 O 4.360865 3.561467 6.070883 -0.697662 O 5.732307 0.301639 6.005065 -0.680872 O 10.307694 9.605407 1.205087 -0.706074 O 7.339616 1.188282 8.115927 -0.535722 O 7.142171 2.693086 6.592722 -0.531034 O 9.115553 1.914110 7.076950 -0.403797 O 5.872120 8.843205 6.584886 -0.719254 O 9.697215 0.979959 1.764536 -0.697662 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 Tb 0.342487 6.432531 15.380927 2.075519 107.279623 0.21458695E+04 0.67026649E+05 14.904792 12.384712 2.244692 2.450369 0.999771 73.093102 166.353281 0.731581 0.268040 -1.332923 0.025613 -0.001672 -0.011220 0.028013 -0.017888 -0.014820 0.068661 0.190764 0.174577 -0.148116 0.053137 0.094979 17.546845 13.095494 0.451396 0.020080 22.850008 -1.270244 16.695032 -0.000005 2 Tb 5.678837 7.191745 8.125330 2.075519 107.279673 0.21458708E+04 0.67026698E+05 14.904797 12.384716 2.244692 2.450369 0.999771 73.093110 166.353315 0.731580 0.268040 -1.332923 0.025613 0.001672 0.011220 0.028013 0.017888 0.014820 0.068661 0.190764 0.174577 -0.148116 0.053137 0.094979 17.546851 13.095501 -0.451396 -0.020082 22.850016 -1.270243 16.695035 -0.000006 3 Tb 10.330213 2.650320 0.289911 2.075519 107.279659 0.21458704E+04 0.67026685E+05 14.904796 12.384715 2.244692 2.450369 0.999771 73.093108 166.353307 0.731580 0.268040 -1.332923 -0.025613 0.001672 0.011220 0.028013 -0.017888 -0.014820 0.068661 0.190764 0.174577 -0.148116 0.053137 0.094979 17.546849 13.095498 0.451395 0.020081 22.850014 -1.270242 16.695036 -0.000005 4 Tb 4.993863 1.891106 7.545508 2.075519 107.279669 0.21458706E+04 0.67026691E+05 14.904797 12.384715 2.244692 2.450369 0.999771 73.093107 166.353305 0.731580 0.268040 -1.332923 -0.025613 -0.001672 -0.011220 0.028013 0.017888 0.014820 0.068661 0.190764 0.174577 -0.148116 0.053137 0.094979 17.546851 13.095501 -0.451397 -0.020082 22.850016 -1.270244 16.695036 -0.000005 5 H 8.576582 1.423350 12.572713 0.128236 1.151916 0.83438855E+01 0.81802451E+02 1.740708 1.634754 -0.981299 2.418116 0.998245 3.299414 8.879123 0.520164 1.201069 -0.728871 0.007991 -0.038931 0.007230 0.040395 0.001809 0.007780 0.000556 -0.026916 -0.038586 -0.018263 -0.001785 0.020048 1.780178 1.563034 -0.254724 0.212470 2.159121 -0.340383 1.618381 -0.000001 6 H 6.984215 1.709648 10.701615 0.137663 1.014658 0.70759975E+01 0.67457878E+02 1.680270 1.564847 -0.941979 2.448091 0.998216 3.336599 9.245225 0.495078 1.297739 -0.705510 -0.015867 -0.036702 -0.019124 0.044323 0.004488 0.008119 0.001283 -0.026920 -0.030236 -0.017532 -0.001936 0.019469 1.742253 1.637519 0.372447 0.297089 1.896210 0.344503 1.693032 0.000001 7 H 3.240232 1.508327 10.933544 0.128235 1.151918 0.83439082E+01 0.81802755E+02 1.740713 1.634759 -0.981301 2.418116 0.998245 3.299418 8.879147 0.520162 1.201072 -0.728870 0.007991 0.038931 -0.007230 0.040395 -0.001809 -0.007780 0.000556 -0.026916 -0.038586 -0.018263 -0.001785 0.020048 1.780184 1.563038 0.254726 -0.212471 2.159127 -0.340385 1.618386 -0.000001 8 H 1.647865 1.222028 12.804642 0.137663 1.014658 0.70759950E+01 0.67457854E+02 1.680270 1.564847 -0.941979 2.448091 0.998216 3.336600 9.245230 0.495078 1.297740 -0.705510 -0.015867 0.036702 0.019124 0.044323 -0.004488 -0.008119 0.001283 -0.026920 -0.030236 -0.017532 -0.001936 0.019469 1.742254 1.637519 -0.372447 -0.297089 1.896210 0.344503 1.693032 0.000001 9 H 2.096118 7.659501 3.098125 0.128236 1.151915 0.83438821E+01 0.81802417E+02 1.740709 1.634755 -0.981299 2.418117 0.998245 3.299413 8.879123 0.520164 1.201070 -0.728870 -0.007991 0.038931 -0.007230 0.040395 0.001809 0.007780 0.000556 -0.026916 -0.038586 -0.018263 -0.001785 0.020048 1.780179 1.563034 -0.254724 0.212470 2.159121 -0.340384 1.618381 -0.000001 10 H 3.688485 7.373203 4.969223 0.137663 1.014659 0.70760016E+01 0.67457926E+02 1.680270 1.564847 -0.941979 2.448091 0.998216 3.336600 9.245228 0.495078 1.297739 -0.705510 0.015867 0.036702 0.019124 0.044323 0.004488 0.008119 0.001283 -0.026920 -0.030236 -0.017532 -0.001936 0.019469 1.742254 1.637519 0.372447 0.297089 1.896211 0.344503 1.693032 0.000001 11 H 7.432468 7.574524 4.737294 0.128235 1.151917 0.83439020E+01 0.81802669E+02 1.740712 1.634757 -0.981300 2.418116 0.998245 3.299417 8.879140 0.520163 1.201071 -0.728870 -0.007991 -0.038931 0.007230 0.040395 -0.001809 -0.007780 0.000556 -0.026916 -0.038586 -0.018263 -0.001785 0.020048 1.780182 1.563037 0.254725 -0.212471 2.159125 -0.340385 1.618384 -0.000001 12 H 9.024835 7.860823 2.866196 0.137663 1.014657 0.70759913E+01 0.67457814E+02 1.680270 1.564847 -0.941979 2.448091 0.998216 3.336599 9.245229 0.495078 1.297740 -0.705510 0.015867 -0.036702 -0.019124 0.044323 -0.004488 -0.008119 0.001283 -0.026920 -0.030236 -0.017532 -0.001936 0.019469 1.742254 1.637519 -0.372447 -0.297090 1.896210 0.344503 1.693032 0.000001 13 C 9.818884 3.680400 13.708849 0.719435 23.793595 0.22390443E+03 0.45572931E+04 7.889079 5.479111 -0.409848 1.945847 0.998446 21.657453 62.193141 0.598512 0.502793 -0.993396 0.064869 0.006583 0.049244 0.081709 -0.045527 -0.087428 0.020730 0.085842 -0.020257 -0.076184 -0.049484 0.125668 9.787732 8.276755 0.521180 4.755720 10.880675 0.038563 10.205766 0.000002 14 C 8.835928 3.459680 12.630695 -0.134700 47.050434 0.54220052E+03 0.13388680E+05 11.389318 7.764642 -0.005628 1.975568 0.999216 29.760844 85.951419 0.594859 0.416979 -1.070365 -0.026189 -0.007829 -0.034850 0.044291 -0.008282 -0.005467 -0.003807 -0.004797 -0.032079 -0.014607 0.000635 0.013971 15.060431 15.465804 2.278568 11.238129 10.797670 2.616813 18.917819 -0.000001 15 C 8.339648 2.264515 12.201314 -0.113417 33.838901 0.42485003E+03 0.99384246E+04 9.080259 6.849009 0.083136 1.992774 0.999664 29.456670 84.682629 0.632373 0.414048 -1.064909 -0.007161 0.003846 -0.028898 0.030019 0.000013 -0.009905 0.015086 -0.011179 -0.054795 -0.026947 0.005566 0.021381 10.705915 10.122812 -0.092050 6.058754 10.322659 -0.396056 11.672274 -0.000006 16 C 7.424997 2.433270 11.130996 -0.086859 33.713310 0.42351974E+03 0.99106603E+04 9.155466 6.899489 0.050125 1.993983 0.999572 28.993200 83.670598 0.620992 0.421494 -1.058985 0.026278 0.001376 0.008700 0.027715 -0.005916 -0.019006 0.005145 -0.000707 -0.014046 -0.020645 -0.000615 0.021260 10.849227 10.044454 0.291566 6.076037 10.405248 -0.184613 12.097978 -0.000003 17 C 7.242494 3.731802 10.783104 -0.133330 45.823793 0.53049672E+03 0.13021645E+05 11.169737 7.669625 0.019386 1.986944 0.999225 29.464188 84.697128 0.600103 0.415812 -1.071671 0.022939 -0.023081 0.027710 0.042741 0.001679 -0.002456 0.025749 -0.008148 -0.008184 -0.025107 -0.002323 0.027429 14.660286 13.672727 -3.565750 9.783986 12.529692 -4.590245 17.778438 -0.000001 18 C 6.355593 4.272706 9.733157 0.726169 23.219622 0.22047539E+03 0.44677203E+04 7.764386 5.436254 -0.353242 1.969377 0.998566 21.415830 61.251649 0.601325 0.502656 -0.994019 -0.059361 0.027529 -0.045993 0.079980 -0.018260 -0.100971 0.023768 0.095389 0.005575 -0.080919 -0.051518 0.132437 9.577745 7.802819 -1.186780 4.426237 11.195750 -1.216950 9.734666 0.000002 19 C 4.482534 -0.748723 9.797408 0.719435 23.793607 0.22390458E+03 0.45572968E+04 7.889082 5.479113 -0.409848 1.945847 0.998446 21.657453 62.193144 0.598512 0.502793 -0.993396 0.064869 -0.006583 -0.049244 0.081709 0.045527 0.087428 0.020730 0.085842 -0.020257 -0.076184 -0.049484 0.125668 9.787737 8.276760 -0.521174 -4.755723 10.880678 0.038557 10.205772 0.000002 20 C 3.499578 -0.528004 10.875562 -0.134700 47.050434 0.54220059E+03 0.13388682E+05 11.389320 7.764643 -0.005628 1.975568 0.999216 29.760842 85.951420 0.594859 0.416979 -1.070365 -0.026189 0.007829 0.034850 0.044290 0.008282 0.005467 -0.003807 -0.004797 -0.032079 -0.014607 0.000635 0.013971 15.060433 15.465805 -2.278560 -11.238131 10.797671 2.616804 18.917823 -0.000001 21 C 3.003298 0.667162 11.304943 -0.113416 33.838921 0.42485047E+03 0.99384382E+04 9.080264 6.849014 0.083135 1.992774 0.999664 29.456678 84.682679 0.632372 0.414048 -1.064909 -0.007161 -0.003846 0.028898 0.030019 -0.000013 0.009904 0.015086 -0.011179 -0.054796 -0.026947 0.005566 0.021381 10.705920 10.122815 0.092054 -6.058755 10.322668 -0.396061 11.672277 -0.000006 22 C 2.088647 0.498407 12.375261 -0.086859 33.713308 0.42351987E+03 0.99106643E+04 9.155467 6.899490 0.050124 1.993983 0.999572 28.993204 83.670621 0.620991 0.421494 -1.058985 0.026278 -0.001376 -0.008700 0.027715 0.005916 0.019006 0.005145 -0.000707 -0.014046 -0.020645 -0.000615 0.021260 10.849227 10.044455 -0.291566 -6.076039 10.405245 -0.184613 12.097980 -0.000003 23 C 1.906144 -0.800126 12.723153 -0.133330 45.823826 0.53049706E+03 0.13021655E+05 11.169743 7.669628 0.019385 1.986944 0.999225 29.464194 84.697157 0.600103 0.415812 -1.071671 0.022938 0.023081 -0.027710 0.042741 -0.001679 0.002456 0.025749 -0.008148 -0.008184 -0.025107 -0.002322 0.027429 14.660297 13.672740 3.565749 -9.783998 12.529693 -4.590243 17.778457 -0.000001 24 C 1.019243 -1.341029 13.773100 0.726169 23.219638 0.22047557E+03 0.44677250E+04 7.764390 5.436257 -0.353242 1.969376 0.998566 21.415834 61.251669 0.601325 0.502656 -0.994019 -0.059361 -0.027529 0.045993 0.079980 0.018260 0.100971 0.023768 0.095389 0.005575 -0.080919 -0.051518 0.132437 9.577752 7.802827 1.186778 -4.426243 11.195751 -1.216948 9.734677 0.000002 25 C 0.853816 5.402451 1.961989 0.719435 23.793595 0.22390443E+03 0.45572930E+04 7.889079 5.479111 -0.409848 1.945847 0.998446 21.657453 62.193141 0.598512 0.502793 -0.993396 -0.064869 -0.006583 -0.049244 0.081709 -0.045527 -0.087428 0.020730 0.085842 -0.020257 -0.076184 -0.049484 0.125668 9.787732 8.276755 0.521179 4.755720 10.880675 0.038562 10.205766 0.000002 26 C 1.836772 5.623171 3.040143 -0.134700 47.050433 0.54220050E+03 0.13388679E+05 11.389319 7.764642 -0.005628 1.975568 0.999216 29.760843 85.951419 0.594859 0.416979 -1.070365 0.026189 0.007829 0.034850 0.044291 -0.008282 -0.005467 -0.003807 -0.004797 -0.032079 -0.014607 0.000635 0.013971 15.060432 15.465804 2.278568 11.238130 10.797670 2.616813 18.917820 -0.000001 27 C 2.333052 6.818336 3.469524 -0.113417 33.838895 0.42484995E+03 0.99384222E+04 9.080257 6.849008 0.083137 1.992775 0.999664 29.456667 84.682615 0.632373 0.414048 -1.064909 0.007161 -0.003846 0.028898 0.030019 0.000013 -0.009905 0.015086 -0.011179 -0.054795 -0.026947 0.005566 0.021381 10.705913 10.122810 -0.092051 6.058752 10.322658 -0.396057 11.672271 -0.000006 28 C 3.247703 6.649581 4.539842 -0.086859 33.713311 0.42351974E+03 0.99106603E+04 9.155466 6.899489 0.050125 1.993983 0.999572 28.993201 83.670601 0.620992 0.421494 -1.058985 -0.026278 -0.001376 -0.008700 0.027715 -0.005916 -0.019006 0.005145 -0.000707 -0.014046 -0.020645 -0.000615 0.021260 10.849227 10.044454 0.291566 6.076037 10.405248 -0.184613 12.097978 -0.000003 29 C 3.430206 5.351049 4.887734 -0.133330 45.823804 0.53049683E+03 0.13021648E+05 11.169739 7.669627 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7.173122 9.610855 4.795276 -0.134700 47.050442 0.54220069E+03 0.13388685E+05 11.389320 7.764643 -0.005628 1.975568 0.999216 29.760845 85.951427 0.594859 0.416979 -1.070365 0.026189 -0.007829 -0.034849 0.044290 0.008282 0.005467 -0.003807 -0.004797 -0.032080 -0.014607 0.000635 0.013971 15.060434 15.465806 -2.278561 -11.238131 10.797672 2.616805 18.917824 -0.000000 33 C 7.669402 8.415689 4.365895 -0.113416 33.838910 0.42485033E+03 0.99384339E+04 9.080262 6.849012 0.083136 1.992774 0.999664 29.456672 84.682652 0.632372 0.414049 -1.064909 0.007162 0.003846 -0.028898 0.030019 -0.000013 0.009904 0.015086 -0.011179 -0.054796 -0.026947 0.005566 0.021381 10.705917 10.122813 0.092053 -6.058753 10.322665 -0.396059 11.672274 -0.000006 34 C 8.584053 8.584444 3.295577 -0.086859 33.713303 0.42351981E+03 0.99106625E+04 9.155465 6.899490 0.050125 1.993983 0.999572 28.993201 83.670607 0.620992 0.421494 -1.058985 -0.026278 0.001376 0.008701 0.027715 0.005916 0.019006 0.005145 -0.000707 -0.014046 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0.38742195E+03 0.85950608E+04 7.027869 6.112673 0.464816 2.216945 0.997841 25.730336 65.323486 0.763365 0.361667 -1.135017 -0.023736 0.003136 0.007497 0.025088 0.006260 -0.030336 0.107939 0.197027 -0.217008 -0.177613 0.038014 0.139598 7.411656 12.064786 -0.012297 -1.212973 4.847464 0.171920 5.322718 -0.000004 71 O 5.872120 8.843205 6.584886 -0.719254 53.168820 0.72128850E+03 0.18697676E+05 11.339538 8.392727 0.110790 2.037189 0.996509 30.870442 84.802204 0.645207 0.366209 -1.131136 -0.052286 0.101893 -0.081915 0.140805 0.048568 0.050014 -0.006470 0.056592 0.012886 -0.072826 -0.005287 0.078113 13.996768 10.365591 5.281449 -5.307612 17.064720 -7.023498 14.559994 -0.000003 72 O 9.697215 0.979959 1.764536 -0.697662 48.206009 0.64692406E+03 0.16337046E+05 10.688760 7.955150 0.219270 2.085154 0.996232 30.113016 81.927055 0.661167 0.366838 -1.129465 0.036764 -0.079801 0.081795 0.120043 0.018402 0.073854 0.017286 -0.003540 -0.068837 -0.082300 0.003601 0.078699 13.164734 8.637835 4.341751 -2.827956 21.176705 -4.795501 9.679662 -0.000003 ****************************************************** 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 -0.000002 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= 98572 The rms potential error without charges in kcal/mol is= 9.50584 The rms potential error with partial charges in kcal/mol is= 1.51809 The RRMSE value at monopole order= 0.15970 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.51542 The RRMSE value at monopole order with cloud penetration is= 0.15942 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.84435 The RRMSE value at dipole order= 0.08882 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.84174 The RRMSE value at dipole order with cloud penetration= 0.08855 ****************************************************** 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.