76 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 10.330000 0.000000 0.000000 }, { 0.000000 10.330000 0.000000 }, { 0.000000 0.000000 14.510000 }] Tb 8.811283 8.811283 12.696250 2.149396 Tb 1.518717 1.518717 5.441250 2.149396 Tb 1.518717 8.811283 1.813750 2.149396 Tb 8.811283 1.518717 9.068750 2.149396 H 9.587273 4.558629 12.641112 0.130229 H 0.742727 5.771371 5.386112 0.130229 H 5.771371 9.587273 1.758612 0.130229 H 4.558629 0.742727 9.013612 0.130229 H 0.742727 4.558629 1.868888 0.130229 H 9.587273 5.771371 9.123888 0.130229 H 4.558629 9.587273 12.751388 0.130229 H 5.771371 0.742727 5.496388 0.130229 H 0.000000 1.078452 0.000000 0.110863 H 0.000000 9.251548 7.255000 0.110863 H 9.251548 0.000000 3.627500 0.110863 H 1.078452 0.000000 10.882500 0.110863 C 9.885810 4.092746 13.388377 -0.104755 C 9.887876 2.702328 13.382573 -0.027088 C 9.445752 1.923446 12.182596 0.688115 C 0.444190 6.237254 6.133377 -0.104755 C 0.442124 7.627672 6.127573 -0.027088 C 0.884248 8.406554 4.927596 0.688115 C 6.237254 9.885810 2.505877 -0.104754 C 7.627672 9.887876 2.500073 -0.027088 C 8.406554 9.445752 1.300096 0.688115 C 4.092746 0.444190 9.760877 -0.104755 C 2.702328 0.442124 9.755073 -0.027088 C 1.923446 0.884248 8.555096 0.688115 C 0.444190 4.092746 1.121623 -0.104754 C 0.442124 2.702328 1.127427 -0.027088 C 0.884248 1.923446 2.327404 0.688115 C 9.885810 6.237254 8.376623 -0.104755 C 9.887876 7.627672 8.382427 -0.027088 C 9.445752 8.406554 9.582404 0.688115 C 4.092746 9.885810 12.004123 -0.104755 C 2.702328 9.887876 12.009927 -0.027088 C 1.923446 9.445752 13.209904 0.688115 C 6.237254 0.444190 4.749123 -0.104754 C 7.627672 0.442124 4.754927 -0.027088 C 8.406554 0.884248 5.954904 0.688115 C 0.000000 4.793120 0.000000 -0.031574 C 0.000000 6.295102 0.000000 0.700164 C 0.000000 2.009185 0.000000 -0.113260 C 0.000000 5.536880 7.255000 -0.031574 C 0.000000 4.034898 7.255000 0.700164 C 0.000000 8.320815 7.255000 -0.113260 C 5.536880 0.000000 3.627500 -0.031574 C 4.034898 0.000000 3.627500 0.700164 C 8.320815 0.000000 3.627500 -0.113260 C 4.793120 0.000000 10.882500 -0.031574 C 6.295102 0.000000 10.882500 0.700164 C 2.009185 0.000000 10.882500 -0.113260 O 9.375508 2.520520 11.084044 -0.696641 O 9.612065 6.860153 13.656812 -0.695245 O 9.204030 0.732397 12.303029 -0.702411 O 0.954492 7.809480 3.829044 -0.696641 O 0.717935 3.469847 6.401812 -0.695245 O 1.125970 9.597603 5.048029 -0.702411 O 7.809480 9.375508 0.201544 -0.696641 O 3.469847 9.612065 2.774312 -0.695245 O 9.597603 9.204030 1.420529 -0.702411 O 2.520520 0.954492 7.456544 -0.696641 O 6.860153 0.717935 10.029312 -0.695245 O 0.732397 1.125970 8.675529 -0.702411 O 0.954492 2.520520 3.425956 -0.696641 O 0.717935 6.860153 0.853188 -0.695245 O 1.125970 0.732397 2.206971 -0.702411 O 9.375508 7.809480 10.680956 -0.696641 O 9.612065 3.469847 8.108188 -0.695245 O 9.204030 9.597603 9.461971 -0.702411 O 2.520520 9.375508 14.308456 -0.696641 O 6.860153 9.612065 11.735688 -0.695245 O 0.732397 9.204030 13.089471 -0.702411 O 7.809480 0.954492 7.053456 -0.696641 O 3.469847 0.717935 4.480688 -0.695245 O 9.597603 1.125970 5.834471 -0.702411 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 8.811283 8.811283 12.696250 2.149396 116.725748 0.22604043E+04 0.71126955E+05 15.579825 12.610105 2.240582 2.470666 0.999860 71.056838 159.362714 0.737863 0.263805 -1.345786 0.000056 0.000056 -0.000000 0.000079 0.079426 -0.023198 0.023198 0.000000 -0.389069 -0.138384 -0.005887 0.144271 18.612460 17.471731 -2.644620 1.403300 17.471730 -1.403300 20.893918 0.000001 2 Tb 1.518717 1.518717 5.441250 2.149396 116.725748 0.22604043E+04 0.71126955E+05 15.579825 12.610105 2.240582 2.470666 0.999860 71.056838 159.362715 0.737862 0.263805 -1.345786 -0.000056 -0.000056 0.000000 0.000079 0.079426 0.023198 -0.023199 -0.000000 -0.389069 -0.138384 -0.005887 0.144271 18.612460 17.471730 -2.644620 -1.403300 17.471730 1.403300 20.893919 0.000001 3 Tb 1.518717 8.811283 1.813750 2.149396 116.725743 0.22604042E+04 0.71126950E+05 15.579824 12.610105 2.240582 2.470666 0.999860 71.056837 159.362711 0.737863 0.263805 -1.345786 -0.000056 0.000056 0.000000 0.000079 -0.079426 -0.023198 -0.023198 0.000000 -0.389069 -0.138384 -0.005887 0.144271 18.612459 17.471729 2.644620 1.403300 17.471730 1.403301 20.893917 0.000001 4 Tb 8.811283 1.518717 9.068750 2.149396 116.725744 0.22604042E+04 0.71126951E+05 15.579824 12.610105 2.240582 2.470666 0.999860 71.056838 159.362713 0.737863 0.263805 -1.345786 0.000056 -0.000056 -0.000000 0.000079 -0.079426 0.023198 0.023198 -0.000000 -0.389069 -0.138384 -0.005887 0.144271 18.612459 17.471730 2.644620 -1.403300 17.471729 -1.403300 20.893918 0.000001 5 H 9.587273 4.558629 12.641112 0.130229 1.103584 0.80906689E+01 0.79339958E+02 1.736988 1.643147 -1.125055 2.358480 0.996926 3.414568 9.432161 0.499113 1.251411 -0.715710 -0.011564 0.019785 -0.034064 0.041056 0.001399 0.005808 -0.009207 -0.000224 0.019466 -0.011209 -0.002000 0.013208 1.768913 1.388422 -0.114530 0.225693 1.908764 -0.287209 2.009554 -0.000001 6 H 0.742727 5.771371 5.386112 0.130229 1.103584 0.80906694E+01 0.79339957E+02 1.736987 1.643147 -1.125056 2.358480 0.996926 3.414568 9.432158 0.499113 1.251410 -0.715710 0.011564 -0.019785 -0.034064 0.041056 0.001399 -0.005808 0.009207 -0.000224 0.019466 -0.011209 -0.002000 0.013208 1.768913 1.388422 -0.114530 -0.225693 1.908763 0.287209 2.009553 -0.000001 7 H 5.771371 9.587273 1.758612 0.130229 1.103584 0.80906691E+01 0.79339958E+02 1.736988 1.643147 -1.125056 2.358480 0.996926 3.414568 9.432160 0.499113 1.251411 -0.715710 -0.019785 -0.011564 -0.034064 0.041056 -0.001399 0.009207 0.005808 0.000224 0.019466 -0.011209 -0.002000 0.013208 1.768913 1.908764 0.114530 0.287209 1.388422 0.225693 2.009554 -0.000001 8 H 4.558629 0.742727 9.013612 0.130229 1.103584 0.80906722E+01 0.79339991E+02 1.736988 1.643147 -1.125056 2.358480 0.996926 3.414569 9.432161 0.499113 1.251410 -0.715710 0.019785 0.011564 -0.034064 0.041056 -0.001399 -0.009207 -0.005808 0.000224 0.019466 -0.011209 -0.002000 0.013208 1.768913 1.908764 0.114530 -0.287209 1.388422 -0.225693 2.009553 -0.000001 9 H 0.742727 4.558629 1.868888 0.130229 1.103584 0.80906733E+01 0.79340007E+02 1.736988 1.643147 -1.125056 2.358480 0.996926 3.414569 9.432162 0.499113 1.251410 -0.715710 0.011564 0.019785 0.034064 0.041056 -0.001399 0.005808 0.009207 -0.000224 0.019466 -0.011209 -0.002000 0.013208 1.768913 1.388422 0.114530 0.225693 1.908764 0.287209 2.009554 -0.000001 10 H 9.587273 5.771371 9.123888 0.130229 1.103584 0.80906689E+01 0.79339958E+02 1.736988 1.643147 -1.125056 2.358480 0.996926 3.414568 9.432161 0.499113 1.251411 -0.715710 -0.011564 -0.019785 0.034064 0.041056 -0.001399 -0.005808 -0.009207 -0.000224 0.019466 -0.011209 -0.002000 0.013208 1.768913 1.388422 0.114530 -0.225693 1.908764 -0.287209 2.009554 -0.000001 11 H 4.558629 9.587273 12.751388 0.130229 1.103584 0.80906691E+01 0.79339958E+02 1.736988 1.643147 -1.125056 2.358480 0.996926 3.414568 9.432160 0.499113 1.251411 -0.715710 0.019785 -0.011564 0.034064 0.041056 0.001399 0.009207 -0.005808 0.000224 0.019466 -0.011209 -0.002000 0.013208 1.768913 1.908764 -0.114530 0.287209 1.388422 -0.225693 2.009554 -0.000001 12 H 5.771371 0.742727 5.496388 0.130229 1.103584 0.80906692E+01 0.79339957E+02 1.736988 1.643147 -1.125056 2.358480 0.996926 3.414568 9.432159 0.499113 1.251410 -0.715710 -0.019785 0.011564 0.034064 0.041056 0.001399 -0.009207 0.005808 0.000224 0.019466 -0.011209 -0.002000 0.013208 1.768913 1.908764 -0.114530 -0.287209 1.388422 0.225693 2.009553 -0.000001 13 H 0.000000 1.078452 0.000000 0.110863 0.973218 0.71434932E+01 0.69907726E+02 1.761607 1.667790 -1.576304 2.128376 0.991567 4.107025 12.462264 0.428635 1.460170 -0.668899 0.000000 -0.034879 -0.000000 0.034879 -0.000000 -0.005675 0.000000 -0.006646 -0.000135 -0.007576 0.003346 0.004231 1.819739 1.403281 0.000000 0.023412 2.412169 0.000000 1.643769 -0.000000 14 H 0.000000 9.251548 7.255000 0.110863 0.973218 0.71434941E+01 0.69907736E+02 1.761607 1.667790 -1.576304 2.128376 0.991567 4.107025 12.462263 0.428635 1.460170 -0.668899 -0.000000 0.034879 0.000000 0.034879 -0.000000 0.005675 -0.000000 -0.006646 -0.000135 -0.007576 0.003346 0.004231 1.819739 1.403281 0.000000 -0.023412 2.412169 -0.000000 1.643769 -0.000000 15 H 9.251548 0.000000 3.627500 0.110863 0.973218 0.71434921E+01 0.69907715E+02 1.761607 1.667790 -1.576304 2.128376 0.991567 4.107025 12.462265 0.428635 1.460171 -0.668899 0.034879 -0.000000 -0.000000 0.034879 -0.000000 -0.000000 -0.005675 0.006646 -0.000135 -0.007576 0.003346 0.004231 1.819739 2.412169 0.000000 0.000000 1.403281 0.023412 1.643769 -0.000000 16 H 1.078452 0.000000 10.882500 0.110863 0.973218 0.71434921E+01 0.69907715E+02 1.761607 1.667790 -1.576304 2.128376 0.991567 4.107025 12.462265 0.428635 1.460171 -0.668899 -0.034879 -0.000000 -0.000000 0.034879 -0.000000 -0.000000 0.005675 0.006646 -0.000135 -0.007576 0.003346 0.004231 1.819739 2.412169 0.000000 -0.000000 1.403281 -0.023412 1.643769 -0.000000 17 C 9.885810 4.092746 13.388377 -0.104755 35.893200 0.43006670E+03 0.10108869E+05 9.564670 7.000009 -0.091613 1.943489 0.999436 29.388423 85.174843 0.609883 0.427260 -1.054732 0.009910 -0.009778 0.010725 0.017574 -0.002471 -0.020420 -0.025002 0.072882 0.014371 -0.051615 0.005926 0.045689 11.585097 5.330765 0.829363 1.946592 18.619566 2.920324 10.804958 -0.000004 18 C 9.887876 2.702328 13.382573 -0.027088 38.300933 0.42030598E+03 0.97002601E+04 9.742915 6.733354 0.188278 2.072964 0.999291 26.599736 73.318704 0.656084 0.404509 -1.082779 0.016438 0.026853 0.037994 0.049345 0.002915 -0.008656 -0.016386 0.002436 -0.006330 -0.018530 -0.000695 0.019226 12.340693 5.701440 0.910678 3.075127 16.338900 3.314519 14.981740 0.000000 19 C 9.445752 1.923446 12.182596 0.688115 21.390378 0.21873100E+03 0.44078570E+04 7.248606 5.350579 -0.221707 2.007544 0.998959 21.395463 60.318345 0.619251 0.490820 -1.003525 -0.020983 -0.030432 -0.057811 0.068619 -0.041688 -0.041109 -0.018885 0.152247 -0.223460 -0.097127 -0.033077 0.130204 8.610908 4.630427 1.394407 1.476065 9.847139 1.674733 11.355157 -0.000000 20 C 0.444190 6.237254 6.133377 -0.104755 35.893192 0.43006660E+03 0.10108866E+05 9.564667 7.000008 -0.091612 1.943489 0.999436 29.388420 85.174823 0.609883 0.427260 -1.054732 -0.009910 0.009778 0.010725 0.017574 -0.002471 0.020420 0.025002 0.072882 0.014371 -0.051615 0.005926 0.045689 11.585093 5.330764 0.829363 -1.946592 18.619560 -2.920323 10.804956 -0.000004 21 C 0.442124 7.627672 6.127573 -0.027088 38.300925 0.42030590E+03 0.97002577E+04 9.742913 6.733353 0.188278 2.072964 0.999291 26.599733 73.318690 0.656084 0.404509 -1.082779 -0.016438 -0.026853 0.037994 0.049345 0.002915 0.008656 0.016386 0.002436 -0.006330 -0.018530 -0.000695 0.019226 12.340691 5.701439 0.910678 -3.075126 16.338896 -3.314518 14.981737 -0.000000 22 C 0.884248 8.406554 4.927596 0.688115 21.390376 0.21873098E+03 0.44078564E+04 7.248605 5.350578 -0.221707 2.007544 0.998959 21.395461 60.318335 0.619251 0.490820 -1.003525 0.020983 0.030432 -0.057811 0.068619 -0.041688 0.041109 0.018885 0.152247 -0.223460 -0.097127 -0.033077 0.130204 8.610907 4.630427 1.394406 -1.476064 9.847138 -1.674733 11.355155 -0.000000 23 C 6.237254 9.885810 2.505877 -0.104754 35.893196 0.43006665E+03 0.10108868E+05 9.564668 7.000008 -0.091612 1.943489 0.999436 29.388422 85.174833 0.609883 0.427260 -1.054732 0.009778 0.009910 0.010725 0.017574 0.002471 0.025002 -0.020420 -0.072882 0.014371 -0.051615 0.005926 0.045689 11.585094 18.619562 -0.829363 -2.920323 5.330764 1.946592 10.804956 -0.000004 24 C 7.627672 9.887876 2.500073 -0.027088 38.300933 0.42030598E+03 0.97002602E+04 9.742915 6.733354 0.188278 2.072964 0.999291 26.599736 73.318703 0.656084 0.404509 -1.082779 -0.026853 0.016438 0.037994 0.049345 -0.002915 0.016386 -0.008656 -0.002436 -0.006330 -0.018530 -0.000695 0.019226 12.340693 16.338899 -0.910678 -3.314519 5.701440 3.075126 14.981739 0.000000 25 C 8.406554 9.445752 1.300096 0.688115 21.390376 0.21873099E+03 0.44078566E+04 7.248606 5.350579 -0.221707 2.007544 0.998959 21.395462 60.318342 0.619251 0.490820 -1.003525 0.030432 -0.020983 -0.057811 0.068619 0.041688 0.018885 -0.041109 -0.152247 -0.223460 -0.097127 -0.033077 0.130204 8.610907 9.847139 -1.394407 -1.674733 4.630427 1.476065 11.355156 -0.000000 26 C 4.092746 0.444190 9.760877 -0.104755 35.893204 0.43006674E+03 0.10108870E+05 9.564671 7.000010 -0.091613 1.943489 0.999436 29.388424 85.174851 0.609883 0.427261 -1.054732 -0.009778 -0.009910 0.010725 0.017574 0.002471 -0.025002 0.020420 -0.072882 0.014371 -0.051615 0.005926 0.045689 11.585099 18.619570 -0.829364 2.920325 5.330766 -1.946592 10.804960 -0.000004 27 C 2.702328 0.442124 9.755073 -0.027088 38.300937 0.42030602E+03 0.97002614E+04 9.742916 6.733355 0.188278 2.072964 0.999291 26.599737 73.318712 0.656084 0.404509 -1.082779 0.026853 -0.016438 0.037994 0.049345 -0.002915 -0.016386 0.008656 -0.002435 -0.006330 -0.018530 -0.000695 0.019226 12.340695 16.338902 -0.910679 3.314520 5.701441 -3.075127 14.981742 0.000000 28 C 1.923446 0.884248 8.555096 0.688115 21.390376 0.21873098E+03 0.44078566E+04 7.248606 5.350579 -0.221707 2.007544 0.998959 21.395462 60.318343 0.619251 0.490820 -1.003525 -0.030432 0.020983 -0.057811 0.068619 0.041688 -0.018885 0.041109 -0.152247 -0.223460 -0.097127 -0.033077 0.130204 8.610908 9.847139 -1.394407 1.674733 4.630427 -1.476065 11.355157 -0.000000 29 C 0.444190 4.092746 1.121623 -0.104754 35.893199 0.43006668E+03 0.10108869E+05 9.564669 7.000009 -0.091612 1.943489 0.999436 29.388423 85.174842 0.609883 0.427260 -1.054732 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9.204030 13.089471 -0.702411 46.562679 0.73908485E+03 0.19308689E+05 10.379531 8.572184 -0.001006 2.001473 0.996871 30.907114 85.705522 0.628822 0.372838 -1.124174 0.094765 0.014168 0.002216 0.095843 -0.031441 0.007133 0.029155 -0.133823 -0.271685 -0.096527 -0.026097 0.122624 11.761580 18.083804 2.595897 -0.602881 8.347489 -0.693469 8.853447 0.000001 74 O 7.809480 0.954492 7.053456 -0.696641 38.912464 0.57382445E+03 0.14017690E+05 9.047095 7.363532 0.397304 2.144399 0.997789 29.345265 77.698508 0.707594 0.354344 -1.142982 -0.033148 -0.037240 -0.081779 0.095778 -0.020127 -0.046299 -0.037834 -0.063010 0.000960 -0.078459 0.020365 0.058093 10.269660 8.210865 0.143053 -1.448596 5.733586 0.972694 16.864530 -0.000001 75 O 3.469847 0.717935 4.480688 -0.695245 42.439709 0.60679028E+03 0.15053572E+05 9.695556 7.636475 0.218065 2.082850 0.997272 29.765478 79.804143 0.685057 0.360395 -1.136482 0.066172 -0.074631 -0.036691 0.106276 -0.016631 -0.015468 -0.048798 -0.096427 0.156566 -0.081843 -0.006415 0.088257 11.508902 15.993863 -3.245415 -5.089614 7.613883 2.817733 10.918962 -0.000001 76 O 9.597603 1.125970 5.834471 -0.702411 46.562678 0.73908483E+03 0.19308689E+05 10.379531 8.572184 -0.001006 2.001474 0.996871 30.907114 85.705521 0.628822 0.372838 -1.124174 -0.094765 -0.014168 0.002216 0.095843 -0.031441 -0.007133 -0.029155 -0.133823 -0.271685 -0.096527 -0.026097 0.122624 11.761579 18.083802 2.595897 0.602881 8.347489 0.693469 8.853447 0.000001 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -0.000050 The total net atomic charge of the unit cell is -0.000009 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= 115096 The rms potential error without charges in kcal/mol is= 3.19551 The rms potential error with partial charges in kcal/mol is= 1.35964 The RRMSE value at monopole order= 0.42548 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.34251 The RRMSE value at monopole order with cloud penetration is= 0.42013 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.56347 The RRMSE value at dipole order= 0.17633 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.54398 The RRMSE value at dipole order with cloud penetration= 0.17023 ****************************************************** 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.