276 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 18.804900 0.000000 0.000000 }, { 9.402450 16.285521 0.000000 }, { 9.402450 5.428507 15.354137 }] Ni 22.827832 8.534373 1.107647 0.766327 Ni 22.827832 17.824937 7.677068 0.766021 Ni 14.781968 13.179655 14.246490 0.766323 Ni 14.781968 3.889091 7.677068 0.766027 Ni 22.827832 3.889091 7.677068 0.766016 Ni 14.781968 8.534373 1.107647 0.766325 Ni 14.781968 17.824937 7.677068 0.766015 Ni 22.827832 13.179655 14.246490 0.766322 Ni 26.850765 10.857014 7.677068 0.766021 Ni 18.804900 6.211732 14.246490 0.766327 Ni 10.759035 10.857014 7.677068 0.766027 Ni 18.804900 15.502296 1.107647 0.766321 H 20.042262 9.241490 1.992967 0.161876 H 22.513226 15.327932 9.323032 0.161851 H 15.096574 13.899149 11.343636 0.161876 H 17.567538 4.959484 8.048639 0.161835 H 20.822666 5.410050 9.323032 0.161850 H 16.787134 10.593189 1.992967 0.161876 H 14.316170 14.877366 8.048639 0.161837 H 23.293630 12.547451 11.343636 0.161876 H 24.530992 12.734192 8.048639 0.161840 H 18.024497 6.124442 11.343636 0.161876 H 13.078808 11.833060 9.323032 0.161852 H 19.585303 12.736363 1.992967 0.161877 H 19.585303 8.977665 13.361170 0.161876 H 13.078808 9.880968 6.031105 0.161852 H 18.024497 15.589586 4.010501 0.161876 H 24.530992 8.979836 7.305498 0.161840 H 22.513226 6.386096 6.031105 0.161850 H 20.042262 12.472538 13.361170 0.161877 H 17.567538 16.754544 7.305498 0.161837 H 15.096574 7.814879 4.010501 0.161876 H 14.316170 6.836662 7.305498 0.161835 H 23.293630 9.166577 4.010501 0.161875 H 20.822666 16.303978 6.031105 0.161851 H 16.787134 11.120839 13.361170 0.161877 H 17.567538 12.472538 13.361170 0.161877 H 15.096574 6.386096 6.031105 0.161849 H 22.513226 7.814879 4.010501 0.161876 H 20.042262 16.754544 7.305498 0.161838 H 16.787134 16.303978 6.031105 0.161851 H 20.822666 11.120839 13.361170 0.161877 H 23.293630 6.836662 7.305498 0.161837 H 14.316170 9.166577 4.010501 0.161876 H 13.078808 8.979836 7.305498 0.161839 H 19.585303 15.589586 4.010501 0.161876 H 24.530992 9.880968 6.031105 0.161853 H 18.024497 8.977665 13.361170 0.161877 H 18.024497 12.736363 1.992967 0.161877 H 24.530992 11.833060 9.323032 0.161853 H 19.585303 6.124442 11.343636 0.161876 H 13.078808 12.734192 8.048639 0.161839 H 15.096574 15.327932 9.323032 0.161851 H 17.567538 9.241490 1.992967 0.161877 H 20.042262 4.959484 8.048639 0.161838 H 22.513226 13.899149 11.343636 0.161876 H 23.293630 14.877366 8.048639 0.161838 H 14.316170 12.547451 11.343636 0.161876 H 16.787134 5.410050 9.323032 0.161849 H 20.822666 10.593189 1.992967 0.161877 H 21.399976 9.358746 3.439327 0.418275 H 21.399976 15.351818 7.677068 0.418280 H 16.209824 12.355282 11.914810 0.418275 H 16.209824 6.362210 7.677068 0.418279 H 21.399976 6.362210 7.677068 0.418278 H 16.209824 9.358746 3.439327 0.418276 H 16.209824 15.351818 7.677068 0.418279 H 21.399976 12.355282 11.914810 0.418276 H 23.995052 10.857014 7.677068 0.418280 H 18.804900 7.860478 11.914810 0.418275 H 13.614748 10.857014 7.677068 0.418279 H 18.804900 13.853550 3.439327 0.418275 H 4.531981 4.924742 3.482318 0.115982 H 9.402450 3.120306 8.171472 0.116005 H 9.402450 8.744239 0.218029 0.115979 H 14.272919 4.924742 3.482318 0.115983 H 7.403489 6.582608 8.171472 0.116004 H 11.401411 9.898340 3.482318 0.115983 H 6.530942 1.462440 3.482318 0.115983 H 12.273958 3.770641 0.218029 0.115978 H 7.403489 9.898340 3.482318 0.115983 H 6.530942 3.770641 0.218029 0.115978 H 11.401411 6.582608 8.171472 0.116005 H 12.273958 1.462440 3.482318 0.115982 H 31.078858 20.251588 11.871819 0.115983 H 30.206311 15.131420 7.182665 0.116005 H 25.335842 17.943387 15.136108 0.115978 H 26.208389 11.815688 11.871819 0.115983 H 28.207350 18.593722 7.182665 0.116005 H 23.336881 16.789286 11.871819 0.115982 H 33.077819 16.789286 11.871819 0.115983 H 28.207350 12.969789 15.136108 0.115979 H 25.335842 20.251588 11.871819 0.115982 H 31.078858 17.943387 15.136108 0.115979 H 26.208389 15.131420 7.182665 0.116005 H 30.206311 11.815688 11.871819 0.115983 H 20.246296 10.024824 3.342596 0.106884 H 21.863517 14.287288 8.337296 0.106844 H 15.746283 12.622907 10.691086 0.106855 H 17.363504 6.493037 8.337296 0.106845 H 20.246296 6.493037 8.337296 0.106848 H 17.363504 10.024824 3.342596 0.106882 H 15.746283 14.287288 8.337296 0.106848 H 21.863517 12.622907 10.691086 0.106850 H 23.304913 11.790717 8.337296 0.106845 H 18.804900 7.325227 10.691086 0.106856 H 14.304887 11.790717 8.337296 0.106847 H 18.804900 12.521394 3.342596 0.106884 H 18.804900 9.192634 12.011541 0.106884 H 14.304887 9.923311 7.016841 0.106844 H 18.804900 14.388801 4.663051 0.106856 H 23.304913 9.923311 7.016841 0.106849 H 21.863517 7.426740 7.016841 0.106848 H 20.246296 11.689204 12.011541 0.106882 H 17.363504 15.220991 7.016841 0.106848 H 15.746283 9.091121 4.663051 0.106850 H 15.746283 7.426740 7.016841 0.106841 H 21.863517 9.091121 4.663051 0.106854 H 20.246296 15.220991 7.016841 0.106847 H 17.363504 11.689204 12.011541 0.106884 C 5.105154 5.828479 1.065577 0.590636 C 5.479184 4.556797 1.744230 -0.016413 C 11.897484 3.987998 8.083032 0.590610 C 10.609160 4.731812 8.150897 -0.016352 C 6.907416 8.950088 1.065577 0.590637 C 8.195740 9.262010 1.744230 -0.016413 C 13.699746 2.947462 5.139951 0.590585 C 13.325716 3.163408 3.714780 -0.016429 C 6.907416 3.987998 8.083032 0.590611 C 8.195740 4.731812 8.150897 -0.016352 C 11.897484 8.950088 1.065577 0.590637 C 10.609160 9.262010 1.744230 -0.016414 C 5.105154 2.947462 5.139951 0.590586 C 5.479184 3.163408 3.714780 -0.016428 C 13.699746 5.828479 1.065577 0.590636 C 13.325716 4.556797 1.744230 -0.016414 C 9.402450 10.390597 5.139951 0.590589 C 9.402450 9.958705 3.714780 -0.016427 C 7.600188 1.506954 1.065577 0.590636 C 6.685894 2.466714 1.744230 -0.016414 C 9.402450 8.309524 8.083032 0.590612 C 9.402450 6.821896 8.150897 -0.016351 C 11.204712 1.506954 1.065577 0.590637 C 12.119006 2.466714 1.744230 -0.016414 C 30.009612 20.207074 14.288560 0.590636 C 30.923906 19.247314 13.609907 -0.016414 C 28.207350 13.404504 7.271105 0.590612 C 28.207350 14.892132 7.203240 -0.016351 C 26.405088 20.207074 14.288560 0.590637 C 25.490794 19.247314 13.609907 -0.016414 C 28.207350 11.323431 10.214186 0.590588 C 28.207350 11.755323 11.639357 -0.016427 C 30.702384 17.726030 7.271105 0.590611 C 29.414060 16.982216 7.203240 -0.016352 C 23.910054 15.885549 14.288560 0.590636 C 24.284084 17.157231 13.609907 -0.016414 C 32.504646 18.766566 10.214186 0.590586 C 32.130616 18.550620 11.639357 -0.016428 C 25.712316 12.763940 14.288560 0.590637 C 27.000640 12.452018 13.609907 -0.016413 C 23.910054 18.766566 10.214186 0.590585 C 24.284084 18.550620 11.639357 -0.016429 C 32.504646 15.885549 14.288560 0.590636 C 32.130616 17.157231 13.609907 -0.016413 C 25.712316 17.726030 7.271105 0.590609 C 27.000640 16.982216 7.203240 -0.016352 C 30.702384 12.763940 14.288560 0.590637 C 29.414060 12.452018 13.609907 -0.016412 C 5.078075 4.310235 3.047796 -0.112356 C 9.402450 4.050101 8.160110 -0.112325 C 9.402450 9.043458 1.098435 -0.112325 C 13.726825 4.310235 3.047796 -0.112352 C 8.208715 6.117710 8.160110 -0.112325 C 10.596185 9.732662 3.047796 -0.112351 C 6.271810 2.242625 3.047796 -0.112356 C 12.533090 3.621031 1.098435 -0.112326 C 8.208715 9.732662 3.047796 -0.112351 C 6.271810 3.621031 1.098435 -0.112328 C 10.596185 6.117710 8.160110 -0.112323 C 12.533090 2.242625 3.047796 -0.112353 C 31.337990 19.471403 12.306341 -0.112356 C 29.401085 15.596318 7.194027 -0.112325 C 25.076710 18.092997 14.255702 -0.112326 C 27.013615 11.981366 12.306341 -0.112351 C 28.207350 17.663927 7.194027 -0.112325 C 23.882975 17.403793 12.306341 -0.112352 C 32.531725 17.403793 12.306341 -0.112355 C 28.207350 12.670570 14.255702 -0.112324 C 25.076710 19.471403 12.306341 -0.112353 C 31.337990 18.092997 14.255702 -0.112327 C 27.013615 15.596318 7.194027 -0.112323 C 29.401085 11.981366 12.306341 -0.112351 C 20.647780 9.793027 2.502724 -0.319040 C 22.415441 15.069535 8.398713 -0.319025 C 15.194359 12.941561 11.408124 -0.319043 C 16.962020 5.623933 8.398713 -0.319024 C 20.647780 5.623933 8.398713 -0.319024 C 16.962020 9.793027 2.502724 -0.319040 C 15.194359 15.069535 8.398713 -0.319024 C 22.415441 12.941561 11.408124 -0.319042 C 24.258321 11.877573 8.398713 -0.319023 C 18.804900 6.687921 11.408124 -0.319043 C 13.351479 11.877573 8.398713 -0.319025 C 18.804900 12.984989 2.502724 -0.319040 C 18.804900 8.729039 12.851413 -0.319039 C 13.351479 9.836455 6.955424 -0.319023 C 18.804900 15.026107 3.946013 -0.319043 C 24.258321 9.836455 6.955424 -0.319023 C 22.415441 6.644493 6.955424 -0.319024 C 20.647780 11.921001 12.851413 -0.319038 C 16.962020 16.090095 6.955424 -0.319024 C 15.194359 8.772467 3.946013 -0.319041 C 15.194359 6.644493 6.955424 -0.319023 C 22.415441 8.772467 3.946013 -0.319042 C 20.647780 16.090095 6.955424 -0.319024 C 16.962020 11.921001 12.851413 -0.319039 N 21.841891 9.103606 2.717682 -0.442843 N 21.841891 16.117237 7.677068 -0.442993 N 15.767909 12.610422 12.636455 -0.442843 N 15.767909 5.596791 7.677068 -0.442994 N 21.841891 5.596791 7.677068 -0.442993 N 15.767909 9.103606 2.717682 -0.442844 N 15.767909 16.117237 7.677068 -0.442995 N 21.841891 12.610422 12.636455 -0.442846 N 24.878883 10.857014 7.677068 -0.442993 N 18.804900 7.350198 12.636455 -0.442842 N 12.730917 10.857014 7.677068 -0.442989 N 18.804900 14.363830 2.717682 -0.442841 O 23.248122 6.669681 1.727187 -0.530128 O 21.245400 19.018666 8.006415 -0.529961 O 16.364400 13.888075 15.262166 -0.530214 O 14.361678 3.851634 5.712507 -0.530049 O 24.652848 4.662653 8.006415 -0.529957 O 12.956952 9.102738 1.727187 -0.530125 O 14.959674 18.207647 5.712507 -0.530048 O 22.650126 11.455018 15.262166 -0.530215 O 27.093348 10.511761 5.712507 -0.530053 O 17.400174 7.227949 15.262166 -0.530216 O 10.516452 8.889723 8.006415 -0.529963 O 20.209626 16.798623 1.727187 -0.530125 O 20.209626 4.915405 13.626950 -0.530127 O 10.516452 12.824305 7.347722 -0.529964 O 17.400174 14.486079 0.091971 -0.530214 O 27.093348 11.202267 9.641630 -0.530052 O 21.245400 2.695362 7.347722 -0.529956 O 23.248122 15.044347 13.626950 -0.530125 O 14.361678 17.862394 9.641630 -0.530048 O 16.364400 7.825953 0.091971 -0.530215 O 14.959674 3.506381 9.641630 -0.530050 O 22.650126 10.259010 0.091971 -0.530217 O 24.652848 17.051375 7.347722 -0.529960 O 12.956952 12.611290 13.626950 -0.530125 O 14.361678 15.044347 13.626950 -0.530127 O 16.364400 2.695362 7.347722 -0.529961 O 21.245400 7.825953 0.091971 -0.530216 O 23.248122 17.862394 9.641630 -0.530049 O 12.956952 17.051375 7.347722 -0.529958 O 24.652848 12.611290 13.626950 -0.530125 O 22.650126 3.506381 9.641630 -0.530047 O 14.959674 10.259010 0.091971 -0.530215 O 10.516452 11.202267 9.641630 -0.530053 O 20.209626 14.486079 0.091971 -0.530216 O 27.093348 12.824305 7.347722 -0.529963 O 17.400174 4.915405 13.626950 -0.530126 O 17.400174 16.798623 1.727187 -0.530127 O 27.093348 8.889723 8.006415 -0.529964 O 20.209626 7.227949 15.262166 -0.530215 O 10.516452 10.511761 5.712507 -0.530052 O 16.364400 19.018666 8.006415 -0.529958 O 14.361678 6.669681 1.727187 -0.530125 O 23.248122 3.851634 5.712507 -0.530047 O 21.245400 13.888075 15.262166 -0.530215 O 22.650126 18.207647 5.712507 -0.530050 O 14.959674 11.455018 15.262166 -0.530215 O 12.956952 4.662653 8.006415 -0.529960 O 24.652848 9.102738 1.727187 -0.530127 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 Ni 22.827832 8.534373 1.107647 0.766327 101.408540 0.20014879E+04 0.63876489E+05 17.086531 14.159985 0.658795 2.088049 0.992798 46.065795 120.345520 0.510874 0.375668 -1.178277 -0.056811 0.032800 0.092771 0.113622 0.041767 0.118846 -0.068619 -0.048238 -0.290467 -0.193873 0.096642 0.097231 20.527219 21.691222 -1.523958 3.200156 19.931863 -1.847735 19.958572 1.450712 2 Ni 22.827832 17.824937 7.677068 0.766021 101.422700 0.20018786E+04 0.63892535E+05 17.088693 14.161871 0.658230 2.087830 0.992801 46.071711 120.367167 0.510809 0.375694 -1.178248 -0.056810 -0.098397 -0.000000 0.113619 -0.126175 0.000392 -0.000229 0.145686 0.290775 -0.194155 0.096599 0.097556 20.529449 21.693050 -2.507880 2.503804 18.797247 -1.445591 21.098051 1.447269 3 Ni 14.781968 13.179655 14.246490 0.766323 101.408629 0.20014905E+04 0.63876613E+05 17.086569 14.160017 0.658792 2.088047 0.992798 46.065865 120.345863 0.510872 0.375669 -1.178276 0.056811 -0.032800 -0.092771 0.113622 0.041769 0.118844 -0.068618 -0.048240 -0.290467 -0.193871 0.096644 0.097227 20.527264 21.691269 -1.523964 3.200159 19.931904 -1.847738 19.958619 1.450661 4 Ni 14.781968 3.889091 7.677068 0.766027 101.422040 0.20018630E+04 0.63891928E+05 17.088640 14.161832 0.658239 2.087834 0.992801 46.071448 120.366470 0.510809 0.375695 -1.178247 0.056809 0.098395 0.000000 0.113618 -0.126168 0.000382 -0.000224 0.145678 0.290773 -0.194146 0.096606 0.097540 20.529381 21.692976 -2.507872 2.503796 18.797186 -1.445579 21.097982 1.447274 5 Ni 22.827832 3.889091 7.677068 0.766016 101.421763 0.20018562E+04 0.63891760E+05 17.088758 14.161925 0.658225 2.087827 0.992801 46.071529 120.367376 0.510800 0.375702 -1.178240 -0.056810 0.098397 -0.000000 0.113619 0.126160 -0.000377 -0.000217 0.145676 0.290792 -0.194142 0.096614 0.097528 20.529568 21.693111 2.508009 -2.503927 18.797118 -1.445638 21.098477 1.447208 6 Ni 14.781968 8.534373 1.107647 0.766325 101.408900 0.20014972E+04 0.63876835E+05 17.086535 14.159990 0.658795 2.088048 0.992798 46.065844 120.345539 0.510876 0.375666 -1.178279 0.056811 0.032800 0.092770 0.113621 -0.041774 -0.118852 -0.068619 -0.048236 -0.290466 -0.193879 0.096647 0.097232 20.527179 21.691241 1.523898 -3.199995 19.931602 -1.847519 19.958695 1.450676 7 Ni 14.781968 17.824937 7.677068 0.766015 101.422346 0.20018701E+04 0.63892273E+05 17.088760 14.161925 0.658222 2.087826 0.992801 46.071721 120.367672 0.510803 0.375699 -1.178243 0.056811 -0.098399 0.000000 0.113621 0.126168 -0.000387 -0.000223 0.145686 0.290794 -0.194152 0.096606 0.097545 20.529573 21.693118 2.508008 -2.503925 18.797121 -1.445643 21.098480 1.447212 8 Ni 22.827832 13.179655 14.246490 0.766322 101.409092 0.20015016E+04 0.63877010E+05 17.086554 14.160004 0.658793 2.088047 0.992798 46.065931 120.345784 0.510876 0.375666 -1.178279 -0.056811 -0.032800 -0.092770 0.113621 -0.041771 -0.118854 -0.068620 -0.048233 -0.290464 -0.193880 0.096644 0.097236 20.527204 21.691265 1.523901 -3.199998 19.931625 -1.847520 19.958722 1.450658 9 Ni 26.850765 10.857014 7.677068 0.766021 101.422302 0.20018679E+04 0.63892144E+05 17.088706 14.161879 0.658221 2.087827 0.992801 46.071636 120.367162 0.510807 0.375697 -1.178245 -0.113616 -0.000000 -0.000000 0.113616 -0.000003 -0.000003 0.000452 -0.291378 0.290771 -0.194151 0.096599 0.097552 20.529469 17.349319 -0.000020 -0.000018 23.141015 2.891154 21.098072 1.447258 10 Ni 18.804900 6.211732 14.246490 0.766327 101.409171 0.20015027E+04 0.63877038E+05 17.086539 14.159988 0.658796 2.088049 0.992797 46.066002 120.345863 0.510877 0.375665 -1.178280 0.000000 0.065601 -0.092773 0.113623 -0.000004 -0.000003 0.137244 0.096443 -0.290463 -0.193879 0.096632 0.097247 20.527234 19.051931 -0.000151 -0.000108 22.571188 3.695291 19.958582 1.450678 11 Ni 10.759035 10.857014 7.677068 0.766027 101.422154 0.20018645E+04 0.63891987E+05 17.088657 14.161840 0.658226 2.087830 0.992801 46.071532 120.366703 0.510809 0.375695 -1.178247 0.113616 0.000000 0.000000 0.113616 -0.000004 -0.000002 0.000449 -0.291375 0.290772 -0.194150 0.096601 0.097549 20.529407 17.349265 -0.000019 -0.000011 23.140944 2.891143 21.098011 1.447307 12 Ni 18.804900 15.502296 1.107647 0.766321 101.408653 0.20014903E+04 0.63876619E+05 17.086591 14.160032 0.658790 2.088045 0.992798 46.065877 120.345991 0.510871 0.375670 -1.178275 -0.000000 -0.065599 0.092770 0.113620 -0.000004 -0.000003 0.137228 0.096461 -0.290459 -0.193866 0.096640 0.097226 20.527298 19.051988 -0.000151 -0.000107 22.571258 3.695305 19.958647 1.450689 13 H 20.042262 9.241490 1.992967 0.161876 0.942756 0.66095927E+01 0.61557885E+02 1.574815 1.487563 -0.992085 2.433201 0.999051 3.128217 8.392973 0.523829 1.255473 -0.715865 0.001408 -0.019511 -0.021492 0.029062 -0.003090 0.002802 -0.002423 -0.018534 -0.010288 -0.009120 -0.002895 0.012015 1.625987 1.842638 0.259518 0.355307 1.459446 0.282181 1.575876 0.001283 14 H 22.513226 15.327932 9.323032 0.161851 0.942762 0.66096429E+01 0.61558604E+02 1.574843 1.487585 -0.991938 2.433260 0.999051 3.128278 8.393214 0.523816 1.255500 -0.715860 0.006279 0.023956 0.015213 0.029065 -0.008559 -0.001068 0.005096 0.002727 -0.013764 -0.009121 -0.002898 0.012018 1.626017 1.271042 0.040647 0.200561 1.397264 0.102137 2.209746 0.001277 15 H 15.096574 13.899149 11.343636 0.161876 0.942734 0.66094150E+01 0.61556046E+02 1.574819 1.487565 -0.992019 2.433237 0.999051 3.128216 8.393060 0.523815 1.255510 -0.715857 -0.006281 0.022328 0.017509 0.029062 0.003858 0.007713 0.005696 0.004426 -0.008659 -0.009120 -0.002895 0.012015 1.625991 1.271022 -0.202612 0.028531 2.183611 -0.175913 1.423340 0.001282 16 H 17.567538 4.959484 8.048639 0.161835 0.942854 0.66104338E+01 0.61567692E+02 1.574925 1.487656 -0.992059 2.433183 0.999051 3.128460 8.393766 0.523814 1.255470 -0.715865 -0.001415 -0.026764 -0.011236 0.029061 -0.001609 0.003844 0.002646 -0.004206 0.032728 -0.009122 -0.002899 0.012020 1.626105 1.842747 -0.421554 -0.126248 1.740484 0.182913 1.295086 0.001278 17 H 20.822666 5.410050 9.323032 0.161850 0.942781 0.66098038E+01 0.61560499E+02 1.574865 1.487603 -0.991955 2.433252 0.999051 3.128314 8.393347 0.523812 1.255500 -0.715859 0.017607 -0.017416 0.015213 0.029065 0.005459 0.004947 -0.001624 0.013459 -0.013763 -0.009120 -0.002896 0.012017 1.626042 1.330526 -0.074978 -0.011834 1.337811 -0.224756 2.209790 0.001278 18 H 16.787134 10.593189 1.992967 0.161876 0.942756 0.66095913E+01 0.61557912E+02 1.574820 1.487566 -0.992078 2.433205 0.999051 3.128233 8.393038 0.523827 1.255478 -0.715864 -0.017601 0.008536 -0.021492 0.029062 -0.006481 -0.003500 -0.001215 0.014617 -0.010289 -0.009121 -0.002895 0.012015 1.625992 1.330496 0.036165 0.066726 1.971591 -0.448806 1.575890 0.001283 19 H 14.316170 14.877366 8.048639 0.161837 0.942855 0.66104475E+01 0.61567827E+02 1.574923 1.487656 -0.992067 2.433179 0.999051 3.128449 8.393726 0.523815 1.255467 -0.715866 -0.022471 0.014607 -0.011236 0.029061 -0.001018 0.000369 -0.004652 0.004888 0.032727 -0.009121 -0.002899 0.012020 1.626103 2.131111 0.255062 0.221529 1.452110 0.017879 1.295087 0.001278 20 H 23.293630 12.547451 11.343636 0.161876 0.942716 0.66092660E+01 0.61554289E+02 1.574798 1.487548 -0.992001 2.433245 0.999051 3.128180 8.392928 0.523818 1.255510 -0.715857 0.022478 -0.005725 0.017509 0.029062 -0.000012 0.001076 -0.009529 -0.008898 -0.008660 -0.009121 -0.002896 0.012017 1.625968 2.130903 -0.293848 -0.166597 1.323681 0.063243 1.423318 0.001282 21 H 24.530992 12.734192 8.048639 0.161840 0.942832 0.66102385E+01 0.61565344E+02 1.574893 1.487629 -0.992048 2.433189 0.999051 3.128403 8.393544 0.523822 1.255462 -0.715867 0.023886 0.012157 -0.011236 0.029061 0.002625 -0.004214 0.002007 -0.000684 0.032730 -0.009122 -0.002900 0.012021 1.626071 1.400952 0.166497 -0.095282 2.182201 -0.200785 1.295061 0.001280 22 H 18.024497 6.124442 11.343636 0.161876 0.942733 0.66094180E+01 0.61556098E+02 1.574819 1.487568 -0.992017 2.433237 0.999051 3.128212 8.393059 0.523814 1.255514 -0.715856 -0.016197 -0.016604 0.017509 0.029062 -0.003847 -0.008790 0.003831 0.004469 -0.008659 -0.009121 -0.002896 0.012016 1.625990 1.779995 0.496463 0.138082 1.674632 0.112667 1.423343 0.001281 23 H 13.078808 11.833060 9.323032 0.161852 0.942782 0.66098195E+01 0.61560742E+02 1.574871 1.487609 -0.991951 2.433254 0.999051 3.128331 8.393426 0.523809 1.255507 -0.715858 -0.023886 -0.006541 0.015213 0.029065 0.003098 -0.003880 -0.003473 -0.016187 -0.013763 -0.009121 -0.002897 0.012018 1.626048 1.400928 0.034334 -0.188732 1.267418 0.122629 2.209798 0.001278 24 H 19.585303 12.736363 1.992967 0.161877 0.942755 0.66095658E+01 0.61557550E+02 1.574811 1.487557 -0.992080 2.433204 0.999051 3.128215 8.392952 0.523832 1.255468 -0.715866 0.016193 0.010975 -0.021492 0.029062 0.009569 0.000697 0.003638 0.003916 -0.010288 -0.009120 -0.002895 0.012014 1.625984 1.779990 -0.295684 -0.422034 1.522084 0.166615 1.575878 0.001284 25 H 19.585303 8.977665 13.361170 0.161876 0.942758 0.66096074E+01 0.61558058E+02 1.574817 1.487565 -0.992084 2.433201 0.999051 3.128222 8.392990 0.523829 1.255473 -0.715865 0.016193 -0.010975 0.021492 0.029062 -0.009570 -0.000698 0.003638 0.003916 -0.010288 -0.009120 -0.002895 0.012015 1.625989 1.779995 0.295686 0.422030 1.522093 0.166614 1.575878 0.001284 26 H 13.078808 9.880968 6.031105 0.161852 0.942762 0.66096408E+01 0.61558574E+02 1.574842 1.487584 -0.991938 2.433260 0.999051 3.128276 8.393205 0.523816 1.255499 -0.715860 -0.023886 0.006540 -0.015213 0.029065 -0.003099 0.003879 -0.003473 -0.016189 -0.013764 -0.009121 -0.002897 0.012018 1.626016 1.400909 -0.034332 0.188734 1.267395 0.122624 2.209745 0.001278 27 H 18.024497 15.589586 4.010501 0.161876 0.942733 0.66094066E+01 0.61555947E+02 1.574818 1.487564 -0.992018 2.433238 0.999051 3.128213 8.393050 0.523816 1.255510 -0.715857 -0.016197 0.016603 -0.017509 0.029062 0.003846 0.008789 0.003831 0.004469 -0.008659 -0.009120 -0.002895 0.012015 1.625990 1.779995 -0.496468 -0.138080 1.674635 0.112665 1.423339 0.001282 28 H 24.530992 8.979836 7.305498 0.161840 0.942852 0.66104152E+01 0.61567493E+02 1.574923 1.487655 -0.992060 2.433183 0.999051 3.128457 8.393764 0.523813 1.255471 -0.715865 0.023886 -0.012157 0.011236 0.029061 -0.002626 0.004214 0.002006 -0.000683 0.032728 -0.009122 -0.002899 0.012020 1.626104 1.400971 -0.166495 0.095283 2.182255 -0.200790 1.295084 0.001281 29 H 22.513226 6.386096 6.031105 0.161850 0.942781 0.66097973E+01 0.61560425E+02 1.574864 1.487602 -0.991955 2.433252 0.999051 3.128313 8.393344 0.523812 1.255500 -0.715859 0.006279 -0.023956 -0.015213 0.029065 0.008557 0.001068 0.005096 0.002725 -0.013762 -0.009120 -0.002896 0.012016 1.626042 1.271056 -0.040643 -0.200561 1.397280 0.102129 2.209790 0.001277 30 H 20.042262 12.472538 13.361170 0.161877 0.942757 0.66096011E+01 0.61558021E+02 1.574820 1.487566 -0.992078 2.433204 0.999051 3.128235 8.393042 0.523827 1.255476 -0.715864 0.001408 0.019511 0.021492 0.029062 0.003089 -0.002802 -0.002423 -0.018534 -0.010289 -0.009121 -0.002895 0.012015 1.625993 1.842638 -0.259520 -0.355315 1.459450 0.282189 1.575890 0.001283 31 H 17.567538 16.754544 7.305498 0.161837 0.942855 0.66104486E+01 0.61567835E+02 1.574923 1.487655 -0.992068 2.433178 0.999051 3.128449 8.393724 0.523815 1.255466 -0.715866 -0.001415 0.026764 0.011236 0.029061 0.001608 -0.003845 0.002646 -0.004206 0.032727 -0.009121 -0.002899 0.012020 1.626103 1.842751 0.421547 0.126249 1.740470 0.182910 1.295087 0.001278 32 H 15.096574 7.814879 4.010501 0.161876 0.942712 0.66092284E+01 0.61553842E+02 1.574793 1.487544 -0.992000 2.433246 0.999051 3.128171 8.392893 0.523820 1.255509 -0.715858 -0.006281 -0.022329 -0.017509 0.029062 -0.003859 -0.007714 0.005696 0.004428 -0.008660 -0.009121 -0.002896 0.012017 1.625962 1.271004 0.202612 -0.028528 2.183569 -0.175898 1.423313 0.001280 33 H 14.316170 6.836662 7.305498 0.161835 0.942836 0.66102660E+01 0.61565655E+02 1.574897 1.487632 -0.992047 2.433189 0.999051 3.128408 8.393557 0.523821 1.255462 -0.715867 -0.022471 -0.014607 0.011236 0.029061 0.001016 -0.000369 -0.004653 0.004888 0.032730 -0.009122 -0.002900 0.012021 1.626076 2.131086 -0.255043 -0.221527 1.452077 0.017876 1.295064 0.001277 34 H 23.293630 9.166577 4.010501 0.161875 0.942736 0.66094492E+01 0.61556468E+02 1.574824 1.487572 -0.992022 2.433235 0.999051 3.128219 8.393086 0.523813 1.255515 -0.715856 0.022477 0.005725 -0.017509 0.029061 0.000012 -0.001077 -0.009528 -0.008897 -0.008659 -0.009121 -0.002896 0.012016 1.625995 2.130929 0.293856 0.166614 1.323708 0.063250 1.423347 0.001283 35 H 20.822666 16.303978 6.031105 0.161851 0.942783 0.66098317E+01 0.61560882E+02 1.574873 1.487610 -0.991950 2.433254 0.999051 3.128334 8.393435 0.523808 1.255507 -0.715858 0.017608 0.017416 -0.015213 0.029065 -0.005460 -0.004948 -0.001623 0.013459 -0.013764 -0.009121 -0.002897 0.012018 1.626049 1.330530 0.074978 0.011833 1.337818 -0.224762 2.209800 0.001277 36 H 16.787134 11.120839 13.361170 0.161877 0.942756 0.66095747E+01 0.61557657E+02 1.574812 1.487559 -0.992082 2.433202 0.999051 3.128217 8.392961 0.523831 1.255469 -0.715866 -0.017601 -0.008536 0.021492 0.029062 0.006480 0.003499 -0.001215 0.014617 -0.010288 -0.009120 -0.002895 0.012014 1.625986 1.330492 -0.036165 -0.066725 1.971586 -0.448801 1.575879 0.001283 37 H 17.567538 12.472538 13.361170 0.161877 0.942757 0.66096001E+01 0.61557970E+02 1.574816 1.487563 -0.992086 2.433200 0.999051 3.128219 8.392979 0.523829 1.255472 -0.715865 -0.001408 0.019511 0.021492 0.029061 -0.003090 0.002802 -0.002423 -0.018534 -0.010288 -0.009120 -0.002895 0.012015 1.625987 1.842638 0.259518 0.355307 1.459447 0.282182 1.575877 0.001284 38 H 15.096574 6.386096 6.031105 0.161849 0.942763 0.66096443E+01 0.61558608E+02 1.574843 1.487584 -0.991937 2.433261 0.999051 3.128276 8.393202 0.523816 1.255499 -0.715860 -0.006279 -0.023956 -0.015213 0.029065 -0.008559 -0.001068 0.005096 0.002727 -0.013763 -0.009121 -0.002897 0.012018 1.626017 1.271041 0.040647 0.200561 1.397264 0.102137 2.209746 0.001277 39 H 22.513226 7.814879 4.010501 0.161876 0.942733 0.66094037E+01 0.61555912E+02 1.574817 1.487564 -0.992017 2.433238 0.999051 3.128213 8.393049 0.523816 1.255510 -0.715857 0.006281 -0.022329 -0.017509 0.029062 0.003858 0.007713 0.005696 0.004426 -0.008659 -0.009120 -0.002895 0.012015 1.625989 1.271021 -0.202611 0.028531 2.183608 -0.175913 1.423339 0.001281 40 H 20.042262 16.754544 7.305498 0.161838 0.942854 0.66104343E+01 0.61567702E+02 1.574924 1.487656 -0.992059 2.433183 0.999051 3.128462 8.393774 0.523814 1.255469 -0.715865 0.001415 0.026764 0.011236 0.029061 -0.001608 0.003844 0.002646 -0.004206 0.032728 -0.009122 -0.002899 0.012020 1.626105 1.842747 -0.421554 -0.126248 1.740483 0.182913 1.295085 0.001277 41 H 16.787134 16.303978 6.031105 0.161851 0.942782 0.66098125E+01 0.61560602E+02 1.574866 1.487604 -0.991953 2.433253 0.999051 3.128317 8.393357 0.523813 1.255499 -0.715859 -0.017607 0.017416 -0.015213 0.029065 0.005459 0.004947 -0.001624 0.013459 -0.013763 -0.009120 -0.002896 0.012017 1.626043 1.330527 -0.074978 -0.011834 1.337811 -0.224756 2.209792 0.001278 42 H 20.822666 11.120839 13.361170 0.161877 0.942756 0.66095926E+01 0.61557926E+02 1.574819 1.487565 -0.992077 2.433205 0.999051 3.128234 8.393040 0.523827 1.255477 -0.715864 0.017601 -0.008536 0.021492 0.029062 -0.006481 -0.003500 -0.001215 0.014617 -0.010289 -0.009121 -0.002895 0.012015 1.625992 1.330495 0.036165 0.066726 1.971591 -0.448806 1.575889 0.001284 43 H 23.293630 6.836662 7.305498 0.161837 0.942855 0.66104419E+01 0.61567763E+02 1.574923 1.487655 -0.992068 2.433178 0.999051 3.128447 8.393721 0.523815 1.255468 -0.715866 0.022471 -0.014607 0.011236 0.029061 -0.001017 0.000369 -0.004652 0.004888 0.032727 -0.009121 -0.002899 0.012020 1.626103 2.131111 0.255062 0.221530 1.452110 0.017879 1.295087 0.001279 44 H 14.316170 9.166577 4.010501 0.161876 0.942716 0.66092579E+01 0.61554183E+02 1.574796 1.487547 -0.992000 2.433246 0.999051 3.128177 8.392913 0.523819 1.255509 -0.715858 -0.022478 0.005725 -0.017509 0.029062 -0.000012 0.001075 -0.009529 -0.008898 -0.008660 -0.009121 -0.002896 0.012017 1.625965 2.130900 -0.293847 -0.166596 1.323680 0.063243 1.423316 0.001281 45 H 13.078808 8.979836 7.305498 0.161839 0.942831 0.66102254E+01 0.61565187E+02 1.574892 1.487628 -0.992046 2.433190 0.999051 3.128399 8.393529 0.523822 1.255462 -0.715867 -0.023885 -0.012158 0.011236 0.029061 0.002625 -0.004214 0.002007 -0.000684 0.032730 -0.009122 -0.002900 0.012021 1.626070 1.400951 0.166497 -0.095282 2.182198 -0.200785 1.295060 0.001278 46 H 19.585303 15.589586 4.010501 0.161876 0.942734 0.66094256E+01 0.61556190E+02 1.574821 1.487569 -0.992021 2.433235 0.999051 3.128214 8.393067 0.523813 1.255514 -0.715856 0.016196 0.016603 -0.017509 0.029061 -0.003847 -0.008790 0.003831 0.004469 -0.008659 -0.009121 -0.002896 0.012016 1.625991 1.779996 0.496464 0.138082 1.674633 0.112667 1.423344 0.001281 47 H 24.530992 9.880968 6.031105 0.161853 0.942780 0.66098015E+01 0.61560537E+02 1.574869 1.487607 -0.991950 2.433255 0.999051 3.128327 8.393415 0.523809 1.255508 -0.715857 0.023886 0.006540 -0.015213 0.029065 0.003098 -0.003880 -0.003473 -0.016187 -0.013763 -0.009121 -0.002897 0.012018 1.626046 1.400926 0.034333 -0.188732 1.267417 0.122629 2.209795 0.001280 48 H 18.024497 8.977665 13.361170 0.161877 0.942756 0.66095780E+01 0.61557688E+02 1.574812 1.487558 -0.992078 2.433204 0.999051 3.128218 8.392960 0.523832 1.255467 -0.715866 -0.016193 -0.010975 0.021492 0.029062 0.009569 0.000697 0.003638 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6.530942 1.462440 3.482318 0.115983 1.171669 0.87066911E+01 0.86636610E+02 1.769385 1.672504 -1.325858 2.246428 0.995440 3.565586 9.800859 0.510911 1.204794 -0.725246 0.007901 -0.031888 0.016113 0.036591 -0.000157 0.002460 -0.006425 -0.013971 -0.014265 -0.008534 -0.003381 0.011915 1.807151 1.518643 -0.314392 -0.035380 2.060635 -0.299547 1.842175 0.000182 80 H 12.273958 3.770641 0.218029 0.115978 1.171235 0.87027103E+01 0.86586801E+02 1.768849 1.672035 -1.326142 2.246284 0.995438 3.565657 9.800367 0.511024 1.204668 -0.725267 -0.007896 0.004559 -0.035422 0.036576 -0.002271 0.000958 -0.000553 0.002621 0.035442 -0.008528 -0.003366 0.011895 1.806586 1.518221 0.138080 0.284480 1.677661 -0.164245 2.223877 0.000190 81 H 7.403489 9.898340 3.482318 0.115983 1.171117 0.87016221E+01 0.86573247E+02 1.768740 1.671938 -1.325864 2.246424 0.995440 3.565444 9.799620 0.511036 1.204679 -0.725265 -0.031566 0.009103 0.016112 0.036591 -0.005971 -0.006794 0.001078 0.007246 -0.014272 -0.008538 -0.003373 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2.031508 1.819207 -0.238742 -0.126496 2.630313 -0.262329 1.645005 0.001236 104 H 21.863517 12.622907 10.691086 0.106850 1.359674 0.10379232E+02 0.10753471E+03 1.955609 1.822114 -1.012891 2.368561 0.999034 3.616670 10.026974 0.492839 1.199547 -0.728621 -0.001277 -0.000737 -0.004292 0.004538 -0.000907 -0.014589 -0.008423 -0.001048 -0.012020 -0.018553 0.003051 0.015502 2.031580 1.819251 0.198841 0.182954 1.589649 0.105629 2.685839 0.001245 105 H 23.304913 11.790717 8.337296 0.106845 1.359922 0.10381741E+02 0.10756923E+03 1.955998 1.822452 -1.012994 2.368514 0.999033 3.617110 10.029208 0.492737 1.199702 -0.728584 -0.004352 0.001042 0.000733 0.004535 -0.002686 -0.001895 0.005716 -0.029393 0.021306 -0.018567 0.003061 0.015506 2.031997 2.634991 -0.231950 -0.164010 1.815641 0.240798 1.645360 0.001237 106 H 18.804900 7.325227 10.691086 0.106856 1.359364 0.10376162E+02 0.10749275E+03 1.955138 1.821708 -1.012812 2.368603 0.999034 3.616220 10.024579 0.492960 1.199367 -0.728664 0.000000 0.001479 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0.050724 9.692837 16.570754 -0.470630 0.107825 5.470533 0.498900 7.037224 0.027140 259 O 22.650126 3.506381 9.641630 -0.530047 34.739194 0.51538287E+03 0.12257899E+05 8.449996 6.999807 0.376507 2.166913 0.998758 27.384720 71.572078 0.722348 0.356511 -1.141107 0.016201 -0.022397 -0.004033 0.027935 0.022810 0.048140 -0.047408 -0.000353 -0.067722 -0.084838 0.034096 0.050743 9.692487 6.044359 -0.946515 -0.228625 9.528428 -4.657324 13.504675 0.027081 260 O 14.959674 10.259010 0.091971 -0.530215 34.745064 0.51549144E+03 0.12261150E+05 8.450958 7.000566 0.376390 2.166832 0.998758 27.387353 71.581351 0.722304 0.356514 -1.141103 -0.016177 -0.011239 -0.019769 0.027908 -0.053036 -0.005475 -0.026146 0.059786 0.112449 -0.084892 0.034155 0.050737 9.693645 6.045023 0.531201 0.816105 10.136984 -4.872706 12.898928 0.027307 261 O 10.516452 11.202267 9.641630 -0.530053 34.739317 0.51538426E+03 0.12257937E+05 8.449998 6.999806 0.376507 2.166910 0.998758 27.384839 71.572341 0.722350 0.356510 -1.141108 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0.12259524E+05 8.450432 7.000182 0.376444 2.166869 0.998757 27.386023 71.576538 0.722328 0.356512 -1.141106 0.001646 -0.012092 0.025116 0.027924 0.001313 -0.056011 -0.013551 -0.026743 -0.153639 -0.084850 0.034125 0.050724 9.692972 8.653320 5.041940 0.378192 13.388293 -0.342750 7.037302 0.027141 265 O 17.400174 16.798623 1.727187 -0.530127 34.742358 0.51544363E+03 0.12259715E+05 8.450511 7.000232 0.376412 2.166858 0.998757 27.386111 71.576983 0.722324 0.356513 -1.141105 0.001648 0.012093 -0.025116 0.027924 -0.001320 0.056006 -0.013550 -0.026751 -0.153631 -0.084844 0.034118 0.050725 9.693094 8.653446 -5.042064 -0.378253 13.388458 -0.342697 7.037377 0.027142 266 O 27.093348 8.889723 8.006415 -0.529964 34.735642 0.51532551E+03 0.12256176E+05 8.449383 6.999407 0.376410 2.166905 0.998757 27.383380 71.567204 0.722372 0.356510 -1.141109 0.027477 0.004776 0.001320 0.027920 -0.065256 0.010808 0.002830 0.019536 0.108960 -0.084843 0.034104 0.050739 9.691601 9.476578 -4.039628 0.330156 14.267724 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0.722305 0.356513 -1.141103 0.017822 0.008390 0.019770 0.027908 -0.000630 -0.025381 0.008331 -0.121755 0.112449 -0.084893 0.034156 0.050737 9.693643 9.574022 -1.506270 -3.811835 6.607978 3.143121 12.898929 0.027307 273 O 22.650126 18.207647 5.712507 -0.530050 34.739195 0.51538191E+03 0.12257867E+05 8.449982 6.999792 0.376508 2.166912 0.998758 27.384768 71.572119 0.722350 0.356511 -1.141108 0.016202 0.022396 0.004032 0.027935 -0.022814 -0.048149 -0.047407 -0.000354 -0.067725 -0.084846 0.034100 0.050746 9.692455 6.044359 0.946546 0.228563 9.528482 -4.657331 13.504525 0.027078 274 O 14.959674 11.455018 15.262166 -0.530215 34.745177 0.51549430E+03 0.12261237E+05 8.450987 7.000591 0.376389 2.166832 0.998758 27.387368 71.581495 0.722302 0.356514 -1.141102 -0.016175 0.011240 0.019771 0.027908 0.053029 0.005474 -0.026146 0.059790 0.112450 -0.084887 0.034152 0.050735 9.693696 6.045032 -0.531250 -0.816057 10.137138 -4.872780 12.898920 0.027310 275 O 12.956952 4.662653 8.006415 -0.529960 34.734819 0.51531108E+03 0.12255732E+05 8.449202 6.999271 0.376430 2.166913 0.998757 27.383156 71.566035 0.722385 0.356506 -1.141114 -0.009603 -0.026179 0.001320 0.027916 0.041086 -0.002953 -0.010779 0.103246 0.108970 -0.084839 0.034105 0.050735 9.691375 16.567928 -0.054746 -0.479579 7.175798 -0.104336 5.330398 0.027026 276 O 24.652848 9.102738 1.727187 -0.530127 34.741998 0.51543731E+03 0.12259524E+05 8.450435 7.000185 0.376437 2.166867 0.998757 27.386017 71.576553 0.722327 0.356512 -1.141106 0.009649 -0.007471 -0.025117 0.027924 -0.010924 -0.039740 -0.041731 0.015645 -0.153638 -0.084849 0.034125 0.050723 9.692971 16.570990 0.470664 -0.107739 5.470616 0.498901 7.037309 0.027144 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 19.247926 The total net atomic charge of the unit cell is -0.000004 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= 455807 The rms potential error without charges in kcal/mol is= 17.91455 The rms potential error with partial charges in kcal/mol is= 3.71880 The RRMSE value at monopole order= 0.20759 The rms potential error with partial charges and cloud penetration in kcal/mol is= 3.70789 The RRMSE value at monopole order with cloud penetration is= 0.20698 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 1.40336 The RRMSE value at dipole order= 0.07834 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 1.38437 The RRMSE value at dipole order with cloud penetration= 0.07728 ****************************************************** 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.