178 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 13.402700 0.000000 0.000000 }, { -6.701350 11.607079 0.000000 }, { 0.000000 0.000000 14.669000 }] Nd 0.000000 7.737975 12.191553 2.060215 Nd 6.701350 3.869104 9.811947 2.060215 Nd 6.701350 3.869104 2.477447 2.060216 Nd 0.000000 7.737975 4.857053 2.060215 Cu -3.350675 5.803539 0.000000 0.777345 Cu 6.701350 0.000000 0.000000 0.777338 Cu 3.350675 5.803539 0.000000 0.777340 Cu 3.350675 5.803539 7.334500 0.777342 Cu 6.701350 0.000000 7.334500 0.777338 Cu -3.350675 5.803539 7.334500 0.777341 H -1.418676 3.395071 13.963421 0.140392 H -0.274755 3.714265 0.318317 0.125702 H 10.883663 3.787390 1.133914 0.255006 H -0.518014 5.326489 1.860029 0.148024 H -1.555383 4.611492 2.790044 0.143377 H -3.051795 11.138153 13.963421 0.140388 H -3.347324 9.987891 0.318317 0.125697 H 4.539494 0.287856 1.133914 0.255004 H -1.829469 9.392448 1.860029 0.148022 H -1.929989 10.648334 2.790044 0.143376 H 4.470471 8.680934 13.963421 0.140389 H 3.622080 9.512001 0.318317 0.125701 H 4.680893 7.531834 1.133914 0.255003 H 2.347483 8.495221 1.860029 0.148027 H 3.485372 7.954331 2.790044 0.143377 H 5.282674 8.212008 8.040079 0.140393 H 6.426595 7.892814 7.016183 0.125702 H 4.182313 7.819689 6.200586 0.255005 H 6.183336 6.280590 5.474471 0.148023 H 5.145967 6.995587 4.544456 0.143377 H 3.649555 0.468926 8.040079 0.140389 H 3.354026 1.619188 7.016183 0.125698 H -2.161856 11.319223 6.200586 0.255004 H 4.871881 2.214631 5.474471 0.148022 H 4.771361 0.958745 4.544456 0.143376 H 11.171821 2.926145 8.040079 0.140389 H 10.323430 2.095078 7.016183 0.125701 H -2.020457 4.075245 6.200586 0.255004 H 9.048833 3.111858 5.474471 0.148027 H 10.186722 3.652748 4.544456 0.143378 H 8.120026 8.212008 0.705579 0.140393 H 6.976105 7.892814 14.350683 0.125702 H -4.182313 7.819689 13.535086 0.255006 H 7.219364 6.280590 12.808971 0.148024 H 8.256733 6.995587 11.878956 0.143378 H 9.753145 0.468926 0.705579 0.140388 H 10.048674 1.619188 14.350683 0.125697 H 2.161856 11.319223 13.535086 0.255004 H 8.530819 2.214631 12.808971 0.148022 H 8.631339 0.958745 11.878956 0.143376 H 2.230879 2.926145 0.705579 0.140389 H 3.079270 2.095078 14.350683 0.125701 H 2.020457 4.075245 13.535086 0.255003 H 4.353867 3.111858 12.808971 0.148027 H 3.215978 3.652748 11.878956 0.143377 H 1.418676 3.395071 6.628921 0.140393 H 0.274755 3.714265 7.652817 0.125702 H 2.519037 3.787390 8.468414 0.255005 H 0.518014 5.326489 9.194529 0.148023 H 1.555383 4.611492 10.124544 0.143377 H 3.051795 11.138153 6.628921 0.140389 H 3.347324 9.987891 7.652817 0.125698 H 8.863206 0.287856 8.468414 0.255004 H 1.829469 9.392448 9.194529 0.148022 H 1.929989 10.648334 10.124544 0.143376 H -4.470471 8.680934 6.628921 0.140389 H -3.622080 9.512001 7.652817 0.125701 H 8.721807 7.531834 8.468414 0.255004 H -2.347483 8.495221 9.194529 0.148027 H -3.485372 7.954331 10.124544 0.143378 C -0.599771 5.259167 13.674442 0.654493 C -1.043400 4.086853 14.528178 -0.229160 C -1.464915 5.188364 2.018454 -0.244913 C -2.112936 6.505768 2.305967 0.686674 C -1.846892 9.496912 13.674442 0.654493 C -2.640332 10.467264 14.528178 -0.229162 C -1.475637 10.281551 2.018454 -0.244910 C -0.010722 10.184051 2.305967 0.686684 C 2.446663 8.458078 13.674442 0.654500 C 3.683732 8.660042 14.528178 -0.229162 C 2.940552 7.744243 2.018454 -0.244911 C 2.123658 6.524339 2.305967 0.686678 C 6.101579 6.347912 8.329058 0.654493 C 5.657950 7.520226 7.475322 -0.229161 C 5.236435 6.418715 5.316046 -0.244914 C 4.588414 5.101311 5.028533 0.686674 C 4.854458 2.110167 8.329058 0.654493 C 4.061018 1.139815 7.475322 -0.229162 C 5.225713 1.325528 5.316046 -0.244908 C 6.690628 1.423028 5.028533 0.686684 C 9.148013 3.149001 8.329058 0.654500 C 10.385082 2.947037 7.475322 -0.229162 C 9.641902 3.862836 5.316046 -0.244911 C 8.825008 5.082740 5.028533 0.686678 C 7.301121 6.347912 0.994558 0.654493 C 7.744750 7.520226 0.140822 -0.229160 C 8.166265 6.418715 12.650546 -0.244913 C 8.814286 5.101311 12.363033 0.686674 C 8.548242 2.110167 0.994558 0.654493 C 9.341682 1.139815 0.140822 -0.229162 C 8.176987 1.325528 12.650546 -0.244910 C 6.712072 1.423028 12.363033 0.686684 C 4.254687 3.149001 0.994558 0.654501 C 3.017618 2.947037 0.140822 -0.229162 C 3.760798 3.862836 12.650546 -0.244911 C 4.577692 5.082740 12.363033 0.686678 C 0.599771 5.259167 6.339942 0.654493 C 1.043400 4.086853 7.193678 -0.229160 C 1.464915 5.188364 9.352954 -0.244914 C 2.112936 6.505768 9.640467 0.686674 C 1.846892 9.496912 6.339942 0.654493 C 2.640332 10.467264 7.193678 -0.229162 C 1.475637 10.281551 9.352954 -0.244909 C 0.010722 10.184051 9.640467 0.686684 C -2.446663 8.458078 6.339942 0.654501 C -3.683732 8.660042 7.193678 -0.229162 C -2.940552 7.744243 9.352954 -0.244911 C -2.123658 6.524339 9.640467 0.686678 N -2.058655 4.519797 0.850949 -0.278982 N -1.757764 11.130028 0.850949 -0.278980 N 3.816419 7.564333 0.850949 -0.278981 N 4.642695 7.087282 6.483551 -0.278978 N 4.943586 0.477051 6.483551 -0.278983 N 10.517769 4.042746 6.483551 -0.278982 N 8.760005 7.087282 13.818051 -0.278982 N 8.459114 0.477051 13.818051 -0.278980 N 2.884931 4.042746 13.818051 -0.278981 N 2.058655 4.519797 8.185449 -0.278978 N 1.757764 11.130028 8.185449 -0.278982 N -3.816419 7.564333 8.185449 -0.278982 O 0.305984 5.095740 12.848870 -0.615894 O -1.194181 6.358358 13.834187 -0.671191 O -3.014267 6.941033 1.547873 -0.525531 O -1.731629 7.138354 3.309473 -0.663390 O -2.441302 8.794219 12.848870 -0.615905 O -0.597760 9.462091 13.834187 -0.671174 O 0.816895 10.746994 1.547873 -0.525534 O 0.346460 9.537537 3.309473 -0.663429 O 2.135318 9.324199 12.848870 -0.615897 O 1.791941 7.393709 13.834187 -0.671194 O 2.197373 5.526130 1.547873 -0.525534 O 1.385169 6.538268 3.309473 -0.663403 O 7.007334 6.511339 9.154630 -0.615894 O 5.507169 5.248721 8.169313 -0.671190 O 3.687083 4.666046 5.786627 -0.525530 O 4.969721 4.468725 4.025027 -0.663390 O 4.260048 2.812860 9.154630 -0.615906 O 6.103590 2.144988 8.169313 -0.671176 O 7.518245 0.860085 5.786627 -0.525534 O 7.047810 2.069542 4.025027 -0.663429 O 8.836668 2.282880 9.154630 -0.615896 O 8.493291 4.213370 8.169313 -0.671194 O 8.898723 6.080949 5.786627 -0.525533 O 8.086519 5.068811 4.025027 -0.663403 O 6.395366 6.511339 1.820130 -0.615894 O 7.895531 5.248721 0.834813 -0.671191 O 9.715617 4.666046 13.121127 -0.525531 O 8.432979 4.468725 11.359527 -0.663390 O 9.142652 2.812860 1.820130 -0.615905 O 7.299110 2.144988 0.834813 -0.671175 O 5.884455 0.860085 13.121127 -0.525534 O 6.354890 2.069542 11.359527 -0.663429 O 4.566032 2.282880 1.820130 -0.615897 O 4.909409 4.213370 0.834813 -0.671194 O 4.503977 6.080949 13.121127 -0.525534 O 5.316181 5.068811 11.359527 -0.663403 O -0.305984 5.095740 5.514370 -0.615895 O 1.194181 6.358358 6.499687 -0.671190 O 3.014267 6.941033 8.882373 -0.525530 O 1.731629 7.138354 10.643973 -0.663390 O 2.441302 8.794219 5.514370 -0.615905 O 0.597760 9.462091 6.499687 -0.671176 O -0.816895 10.746994 8.882373 -0.525534 O -0.346460 9.537537 10.643973 -0.663429 O -2.135318 9.324199 5.514370 -0.615896 O -1.791941 7.393709 6.499687 -0.671194 O -2.197373 5.526130 8.882373 -0.525533 O -1.385169 6.538268 10.643973 -0.663403 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 Nd 0.000000 7.737975 12.191553 2.060215 189.301521 0.50870628E+04 0.19559860E+06 21.052823 18.778215 2.661911 2.471441 0.999114 86.679025 213.250133 0.612822 0.259940 -1.353936 -0.000004 0.000043 0.002472 0.002473 0.000001 0.000023 -0.000058 -0.000072 -0.038560 -0.012854 0.006391 0.006463 23.597405 20.100784 0.000356 0.000132 20.100398 -0.000131 30.591031 0.004275 2 Nd 6.701350 3.869104 9.811947 2.060215 189.301450 0.50870603E+04 0.19559847E+06 21.052816 18.778209 2.661912 2.471441 0.999114 86.679016 213.250089 0.612823 0.259940 -1.353936 -0.000005 -0.000044 -0.002472 0.002473 -0.000000 -0.000021 -0.000057 -0.000067 -0.038560 -0.012854 0.006393 0.006460 23.597398 20.100773 -0.000358 -0.000139 20.100396 -0.000113 30.591024 0.004280 3 Nd 6.701350 3.869104 2.477447 2.060216 189.301292 0.50870550E+04 0.19559822E+06 21.052803 18.778198 2.661911 2.471441 0.999114 86.678992 213.249988 0.612823 0.259940 -1.353936 0.000004 -0.000043 -0.002473 0.002473 0.000002 0.000022 -0.000058 -0.000072 -0.038560 -0.012854 0.006391 0.006463 23.597382 20.100766 0.000356 0.000131 20.100378 -0.000131 30.591001 0.004262 4 Nd 0.000000 7.737975 4.857053 2.060215 189.301378 0.50870579E+04 0.19559836E+06 21.052810 18.778204 2.661911 2.471441 0.999114 86.679004 213.250041 0.612823 0.259940 -1.353936 0.000005 0.000044 0.002472 0.002473 -0.000001 -0.000021 -0.000057 -0.000067 -0.038562 -0.012854 0.006394 0.006461 23.597390 20.100767 -0.000358 -0.000139 20.100391 -0.000114 30.591013 0.004264 5 Cu -3.350675 5.803539 0.000000 0.777345 56.682229 0.11108554E+04 0.30660678E+05 12.487160 11.298371 1.419413 2.386474 0.995039 40.948677 100.130996 0.514963 0.430929 -1.136284 -0.000000 0.000000 -0.000000 0.000000 0.018358 -0.009453 0.083935 -0.012057 0.077158 -0.082468 -0.012647 0.095115 14.001612 18.597205 0.423644 4.205558 8.901525 1.148009 14.506107 0.746156 6 Cu 6.701350 0.000000 0.000000 0.777338 56.682440 0.11108611E+04 0.30660903E+05 12.487254 11.298450 1.419350 2.386454 0.995039 40.948678 100.131413 0.514958 0.430933 -1.136281 0.000000 -0.000000 -0.000000 0.000000 -0.014405 0.077414 -0.033778 -0.025759 0.077168 -0.082462 -0.012654 0.095115 14.001722 10.958677 3.986621 -1.108590 16.540323 -4.216186 14.506166 0.746138 7 Cu 3.350675 5.803539 0.000000 0.777340 56.682488 0.11108616E+04 0.30660917E+05 12.487256 11.298450 1.419340 2.386452 0.995038 40.948689 100.131387 0.514958 0.430932 -1.136281 -0.000000 0.000000 0.000000 0.000000 -0.003958 -0.067963 -0.050155 0.037827 0.077154 -0.082469 -0.012645 0.095114 14.001739 11.692448 -4.410208 -3.097087 15.806471 3.068195 14.506299 0.746134 8 Cu 3.350675 5.803539 7.334500 0.777342 56.682156 0.11108534E+04 0.30660634E+05 12.487210 11.298412 1.419332 2.386451 0.995039 40.948509 100.130843 0.514959 0.430933 -1.136281 -0.000000 -0.000000 0.000000 0.000000 -0.018364 0.009458 0.083930 -0.012058 0.077151 -0.082468 -0.012641 0.095110 14.001672 18.597306 -0.423655 -4.205572 8.901550 1.148015 14.506160 0.746134 9 Cu 6.701350 0.000000 7.334500 0.777338 56.682696 0.11108675E+04 0.30661108E+05 12.487249 11.298447 1.419408 2.386470 0.995039 40.948891 100.131814 0.514961 0.430930 -1.136283 -0.000000 -0.000000 -0.000000 0.000000 0.014401 -0.077415 -0.033785 -0.025749 0.077173 -0.082461 -0.012658 0.095120 14.001713 10.958659 -3.986598 1.108587 16.540309 -4.216189 14.506171 0.746143 10 Cu -3.350675 5.803539 7.334500 0.777341 56.682468 0.11108611E+04 0.30660890E+05 12.487231 11.298428 1.419369 2.386460 0.995039 40.948728 100.131377 0.514960 0.430931 -1.136282 -0.000000 -0.000000 -0.000000 0.000000 0.003956 0.067965 -0.050155 0.037827 0.077157 -0.082469 -0.012648 0.095117 14.001711 11.692408 4.410191 3.097076 15.806458 3.068193 14.506268 0.746144 11 H -1.418676 3.395071 13.963421 0.140392 1.125103 0.85785850E+01 0.84638458E+02 1.719673 1.658378 -0.948192 2.438907 0.997989 3.277929 8.832182 0.516382 1.202217 -0.729129 -0.014268 -0.017891 -0.021446 0.031362 0.003509 -0.004104 0.010180 0.001460 0.018266 -0.012729 0.000072 0.012658 1.735683 1.715428 0.329130 0.195132 1.843199 0.314117 1.648422 -0.000043 12 H -0.274755 3.714265 0.318317 0.125702 1.032591 0.77347746E+01 0.74696649E+02 1.646626 1.591577 -0.726165 2.532975 0.999556 3.304386 8.938361 0.516432 1.228115 -0.722016 0.021215 -0.007495 0.018641 0.029219 -0.004256 -0.001171 -0.003962 0.013072 0.020664 -0.012141 0.004356 0.007785 1.667968 2.087976 -0.242612 0.243415 1.427857 -0.083034 1.488070 0.001808 13 H 10.883663 3.787390 1.133914 0.255006 0.687166 0.45917906E+01 0.40019745E+02 1.390544 1.331886 -0.988559 2.474975 0.999136 3.004570 8.453698 0.485099 1.448716 -0.673838 -0.010838 -0.028546 0.012432 0.032968 0.001086 -0.002732 0.008400 -0.008683 0.021442 -0.009402 -0.003670 0.013071 1.436261 1.545612 0.410709 -0.118821 1.520816 -0.075644 1.242357 0.000781 14 H -0.518014 5.326489 1.860029 0.148024 0.961317 0.73386765E+01 0.71742819E+02 1.718193 1.666115 -1.333654 2.262782 0.993159 3.717741 10.992060 0.441694 1.418481 -0.679026 0.028623 0.004434 -0.009873 0.030601 0.006472 -0.003454 -0.000985 0.000792 -0.002111 -0.006656 -0.001372 0.008028 1.746959 2.341232 0.201108 -0.128471 1.394708 0.040476 1.504936 0.000136 15 H -1.555383 4.611492 2.790044 0.143377 0.982501 0.73045406E+01 0.69884190E+02 1.632456 1.578389 -0.665235 2.579190 0.999940 3.222752 8.818018 0.500557 1.278987 -0.711204 -0.003777 -0.021411 0.023263 0.031841 0.002018 -0.000626 -0.001988 -0.011555 0.013380 -0.008357 0.002095 0.006262 1.657554 1.400995 0.128262 -0.122413 1.521330 -0.343456 2.050337 0.000645 16 H -3.051795 11.138153 13.963421 0.140388 1.125144 0.85789812E+01 0.84643380E+02 1.719716 1.658417 -0.948223 2.438889 0.997989 3.278003 8.832446 0.516376 1.202217 -0.729129 -0.008359 0.021302 -0.021446 0.031362 -0.001123 0.010868 -0.001536 -0.006809 0.018266 -0.012729 0.000072 0.012657 1.735726 1.526255 -0.219899 0.174474 2.032460 -0.326062 1.648463 -0.000043 17 H -3.347324 9.987891 0.318317 0.125697 1.032636 0.77352159E+01 0.74702058E+02 1.646679 1.591626 -0.726192 2.532958 0.999556 3.304486 8.938732 0.516422 1.228120 -0.722015 -0.017097 -0.014626 0.018640 0.029218 0.007789 -0.002846 0.002995 0.000833 0.020664 -0.012141 0.004356 0.007785 1.668022 1.803055 0.407168 -0.193626 1.712897 -0.169295 1.488115 0.001808 18 H 4.539494 0.287856 1.133914 0.255004 0.687161 0.45917474E+01 0.40019309E+02 1.390543 1.331886 -0.988546 2.474981 0.999136 3.004558 8.453682 0.485096 1.448729 -0.673836 -0.019302 0.023660 0.012432 0.032969 -0.004303 0.008640 -0.001834 0.002460 0.021441 -0.009402 -0.003669 0.013071 1.436260 1.171329 -0.194616 -0.006099 1.895096 0.140724 1.242356 0.000782 19 H -1.829469 9.392448 1.860029 0.148022 0.961331 0.73388046E+01 0.71744350E+02 1.718204 1.666125 -1.333661 2.262778 0.993159 3.717771 10.992153 0.441695 1.418474 -0.679027 -0.010471 -0.027005 -0.009872 0.030600 -0.002893 0.000876 0.003483 -0.011608 -0.002111 -0.006657 -0.001371 0.008028 1.746970 1.457184 0.309306 0.099290 2.278782 0.091022 1.504945 0.000136 20 H -1.929989 10.648334 2.790044 0.143376 0.982498 0.73045013E+01 0.69883714E+02 1.632451 1.578384 -0.665226 2.579193 0.999940 3.222748 8.817998 0.500558 1.278987 -0.711204 -0.016652 0.013976 0.023263 0.031840 -0.006013 -0.001407 0.001536 0.002281 0.013381 -0.008357 0.002095 0.006262 1.657549 1.380165 -0.116237 -0.236234 1.542152 0.277740 2.050330 0.000645 21 H 4.470471 8.680934 13.963421 0.140389 1.125104 0.85785895E+01 0.84638461E+02 1.719670 1.658375 -0.948197 2.438902 0.997989 3.277931 8.832167 0.516385 1.202211 -0.729130 0.022628 -0.003411 -0.021446 0.031362 -0.002386 -0.006765 -0.008644 0.005349 0.018264 -0.012729 0.000072 0.012657 1.735679 2.096284 -0.109238 -0.369599 1.462333 0.011931 1.648420 -0.000044 22 H 3.622080 9.512001 0.318317 0.125701 1.032597 0.77348198E+01 0.74697128E+02 1.646624 1.591575 -0.726178 2.532969 0.999556 3.304401 8.938378 0.516437 1.228105 -0.722018 -0.004117 0.022121 0.018640 0.029219 -0.003533 0.004017 0.000967 -0.013907 0.020663 -0.012141 0.004356 0.007785 1.667966 1.382777 -0.164534 -0.049798 2.133053 0.252320 1.488068 0.001808 23 H 4.680893 7.531834 1.133914 0.255003 0.687158 0.45917179E+01 0.40018928E+02 1.390531 1.331874 -0.988540 2.474983 0.999136 3.004540 8.453577 0.485102 1.448714 -0.673839 0.030141 0.004888 0.012432 0.032969 0.003218 -0.005908 -0.006565 0.006224 0.021442 -0.009402 -0.003669 0.013071 1.436248 1.882678 -0.216088 0.124918 1.183718 -0.065079 1.242346 0.000782 24 H 2.347483 8.495221 1.860029 0.148027 0.961312 0.73386211E+01 0.71742108E+02 1.718183 1.666106 -1.333657 2.262784 0.993159 3.717722 10.991974 0.441697 1.418476 -0.679027 -0.018152 0.022571 -0.009872 0.030601 -0.003580 0.002578 -0.002499 0.010815 -0.002110 -0.006657 -0.001371 0.008028 1.746949 1.805492 -0.510406 0.029183 1.930427 -0.131498 1.504928 0.000136 25 H 3.485372 7.954331 2.790044 0.143377 0.982497 0.73044842E+01 0.69883441E+02 1.632443 1.578377 -0.665231 2.579191 0.999940 3.222735 8.817927 0.500563 1.278978 -0.711206 0.020430 0.007435 0.023263 0.031841 0.003995 0.002034 0.000451 0.009274 0.013379 -0.008357 0.002095 0.006262 1.657541 1.602313 -0.012023 0.358645 1.319991 0.065714 2.050318 0.000644 26 H 5.282674 8.212008 8.040079 0.140393 1.125082 0.85783785E+01 0.84635834E+02 1.719646 1.658354 -0.948182 2.438911 0.997989 3.277892 8.832025 0.516389 1.202210 -0.729131 -0.014268 0.017891 0.021446 0.031362 -0.003509 0.004104 0.010180 0.001459 0.018265 -0.012729 0.000071 0.012657 1.735655 1.715400 -0.329121 -0.195127 1.843168 0.314109 1.648397 -0.000043 27 H 6.426595 7.892814 7.016183 0.125702 1.032589 0.77347415E+01 0.74696139E+02 1.646612 1.591564 -0.726165 2.532975 0.999556 3.304381 8.938293 0.516440 1.228100 -0.722019 0.021215 0.007495 -0.018641 0.029219 0.004255 0.001171 -0.003963 0.013072 0.020664 -0.012140 0.004355 0.007785 1.667953 2.087955 0.242609 -0.243411 1.427846 -0.083033 1.488058 0.001808 28 H 4.182313 7.819689 6.200586 0.255005 0.687160 0.45917301E+01 0.40019066E+02 1.390533 1.331876 -0.988554 2.474977 0.999136 3.004542 8.453589 0.485102 1.448714 -0.673839 -0.010838 0.028546 -0.012432 0.032969 -0.001086 0.002732 0.008399 -0.008683 0.021442 -0.009401 -0.003670 0.013071 1.436250 1.545599 -0.410704 0.118819 1.520804 -0.075643 1.242348 0.000782 29 H 6.183336 6.280590 5.474471 0.148023 0.961327 0.73387686E+01 0.71743888E+02 1.718198 1.666120 -1.333663 2.262778 0.993159 3.717760 10.992101 0.441697 1.418471 -0.679027 0.028623 -0.004434 0.009873 0.030601 -0.006472 0.003454 -0.000984 0.000792 -0.002111 -0.006656 -0.001372 0.008028 1.746964 2.341241 -0.201109 0.128472 1.394712 0.040476 1.504940 0.000136 30 H 5.145967 6.995587 4.544456 0.143377 0.982500 0.73045200E+01 0.69883893E+02 1.632449 1.578382 -0.665234 2.579190 0.999940 3.222744 8.817969 0.500561 1.278981 -0.711205 -0.003777 0.021411 -0.023263 0.031841 -0.002018 0.000626 -0.001988 -0.011557 0.013379 -0.008357 0.002095 0.006262 1.657547 1.400990 -0.128261 0.122413 1.521325 -0.343454 2.050327 0.000644 31 H 3.649555 0.468926 8.040079 0.140389 1.125128 0.85788240E+01 0.84641414E+02 1.719698 1.658400 -0.948214 2.438894 0.997989 3.277974 8.832337 0.516379 1.202215 -0.729129 -0.008359 -0.021302 0.021446 0.031362 0.001122 -0.010868 -0.001536 -0.006808 0.018266 -0.012729 0.000072 0.012657 1.735708 1.526241 0.219895 -0.174471 2.032436 -0.326055 1.648446 -0.000044 32 H 3.354026 1.619188 7.016183 0.125698 1.032612 0.77349819E+01 0.74699150E+02 1.646647 1.591597 -0.726179 2.532965 0.999556 3.304431 8.938512 0.516430 1.228113 -0.722017 -0.017098 0.014625 -0.018641 0.029218 -0.007789 0.002846 0.002995 0.000835 0.020663 -0.012141 0.004356 0.007785 1.667990 1.803018 -0.407155 0.193620 1.712863 -0.169290 1.488088 0.001808 33 H -2.161856 11.319223 6.200586 0.255004 0.687167 0.45917998E+01 0.40019848E+02 1.390546 1.331888 -0.988554 2.474977 0.999136 3.004573 8.453711 0.485098 1.448718 -0.673838 -0.019302 -0.023660 -0.012432 0.032969 0.004303 -0.008640 -0.001834 0.002459 0.021442 -0.009402 -0.003669 0.013071 1.436264 1.171332 0.194618 0.006099 1.895101 0.140724 1.242358 0.000782 34 H 4.871881 2.214631 5.474471 0.148022 0.961323 0.73387330E+01 0.71743505E+02 1.718199 1.666121 -1.333656 2.262781 0.993159 3.717752 10.992101 0.441694 1.418480 -0.679026 -0.010471 0.027006 0.009872 0.030601 0.002893 -0.000875 0.003483 -0.011607 -0.002111 -0.006657 -0.001371 0.008028 1.746966 1.457180 -0.309305 -0.099289 2.278775 0.091022 1.504941 0.000136 35 H 4.771361 0.958745 4.544456 0.143376 0.982501 0.73045276E+01 0.69884005E+02 1.632452 1.578384 -0.665227 2.579192 0.999940 3.222752 8.818002 0.500560 1.278983 -0.711204 -0.016652 -0.013976 -0.023263 0.031840 0.006013 0.001407 0.001536 0.002281 0.013381 -0.008357 0.002095 0.006262 1.657549 1.380165 0.116237 0.236234 1.542153 0.277740 2.050330 0.000644 36 H 11.171821 2.926145 8.040079 0.140389 1.125135 0.85788958E+01 0.84642277E+02 1.719703 1.658405 -0.948215 2.438892 0.997989 3.277988 8.832375 0.516380 1.202212 -0.729130 0.022628 0.003411 0.021445 0.031362 0.002387 0.006765 -0.008644 0.005349 0.018265 -0.012730 0.000072 0.012657 1.735713 2.096329 0.109242 0.369610 1.462358 0.011932 1.648451 -0.000043 37 H 10.323430 2.095078 7.016183 0.125701 1.032621 0.77350600E+01 0.74700153E+02 1.646660 1.591609 -0.726191 2.532962 0.999556 3.304453 8.938610 0.516426 1.228118 -0.722015 -0.004118 -0.022120 -0.018640 0.029219 0.003534 -0.004017 0.000967 -0.013908 0.020664 -0.012141 0.004356 0.007785 1.668004 1.382804 0.164541 0.049800 2.133107 0.252329 1.488099 0.001808 38 H -2.020457 4.075245 6.200586 0.255004 0.687158 0.45917262E+01 0.40019065E+02 1.390538 1.331881 -0.988539 2.474983 0.999136 3.004552 8.453650 0.485098 1.448725 -0.673837 0.030141 -0.004888 -0.012432 0.032969 -0.003218 0.005908 -0.006565 0.006224 0.021442 -0.009402 -0.003669 0.013071 1.436255 1.882688 0.216090 -0.124919 1.183724 -0.065080 1.242352 0.000782 39 H 9.048833 3.111858 5.474471 0.148027 0.961309 0.73385938E+01 0.71741800E+02 1.718182 1.666105 -1.333654 2.262786 0.993159 3.717720 10.991978 0.441696 1.418480 -0.679026 -0.018153 -0.022571 0.009872 0.030601 0.003580 -0.002578 -0.002499 0.010815 -0.002110 -0.006657 -0.001371 0.008028 1.746948 1.805491 0.510405 -0.029183 1.930425 -0.131498 1.504927 0.000136 40 H 10.186722 3.652748 4.544456 0.143378 0.982496 0.73044903E+01 0.69883577E+02 1.632449 1.578382 -0.665230 2.579192 0.999940 3.222741 8.817975 0.500559 1.278986 -0.711204 0.020430 -0.007435 -0.023263 0.031841 -0.003995 -0.002034 0.000451 0.009274 0.013380 -0.008357 0.002095 0.006262 1.657547 1.602319 0.012024 -0.358647 1.319996 0.065714 2.050328 0.000645 41 H 8.120026 8.212008 0.705579 0.140393 1.125102 0.85785793E+01 0.84638390E+02 1.719673 1.658378 -0.948191 2.438907 0.997989 3.277928 8.832179 0.516382 1.202217 -0.729129 0.014268 0.017891 0.021446 0.031362 0.003509 -0.004104 0.010180 0.001460 0.018266 -0.012729 0.000072 0.012658 1.735682 1.715427 0.329130 0.195132 1.843198 0.314117 1.648422 -0.000043 42 H 6.976105 7.892814 14.350683 0.125702 1.032591 0.77347748E+01 0.74696648E+02 1.646625 1.591577 -0.726165 2.532975 0.999556 3.304386 8.938359 0.516433 1.228115 -0.722016 -0.021215 0.007495 -0.018641 0.029219 -0.004256 -0.001171 -0.003963 0.013072 0.020664 -0.012141 0.004356 0.007785 1.667967 2.087975 -0.242612 0.243414 1.427857 -0.083034 1.488070 0.001808 43 H -4.182313 7.819689 13.535086 0.255006 0.687166 0.45917908E+01 0.40019745E+02 1.390543 1.331886 -0.988559 2.474975 0.999136 3.004570 8.453696 0.485099 1.448716 -0.673838 0.010838 0.028546 -0.012432 0.032968 0.001086 -0.002732 0.008400 -0.008683 0.021442 -0.009402 -0.003670 0.013071 1.436261 1.545611 0.410709 -0.118821 1.520816 -0.075644 1.242356 0.000781 44 H 7.219364 6.280590 12.808971 0.148024 0.961317 0.73386703E+01 0.71742748E+02 1.718193 1.666115 -1.333654 2.262782 0.993159 3.717740 10.992059 0.441694 1.418482 -0.679025 -0.028623 -0.004434 0.009873 0.030601 0.006472 -0.003454 -0.000985 0.000792 -0.002111 -0.006656 -0.001372 0.008028 1.746958 2.341231 0.201108 -0.128471 1.394708 0.040476 1.504936 0.000136 45 H 8.256733 6.995587 11.878956 0.143378 0.982501 0.73045402E+01 0.69884179E+02 1.632455 1.578388 -0.665234 2.579190 0.999940 3.222752 8.818015 0.500558 1.278986 -0.711204 0.003777 0.021411 -0.023263 0.031841 0.002018 -0.000626 -0.001988 -0.011555 0.013380 -0.008357 0.002095 0.006262 1.657553 1.400994 0.128262 -0.122413 1.521329 -0.343456 2.050335 0.000645 46 H 9.753145 0.468926 0.705579 0.140388 1.125143 0.85789799E+01 0.84643364E+02 1.719715 1.658417 -0.948222 2.438889 0.997989 3.278003 8.832446 0.516376 1.202217 -0.729129 0.008359 -0.021302 0.021446 0.031362 -0.001123 0.010868 -0.001536 -0.006809 0.018266 -0.012729 0.000072 0.012657 1.735726 1.526255 -0.219899 0.174474 2.032460 -0.326062 1.648463 -0.000043 47 H 10.048674 1.619188 14.350683 0.125697 1.032636 0.77352159E+01 0.74702058E+02 1.646679 1.591626 -0.726192 2.532959 0.999556 3.304486 8.938732 0.516422 1.228120 -0.722015 0.017097 0.014626 -0.018640 0.029218 0.007789 -0.002846 0.002995 0.000833 0.020664 -0.012141 0.004356 0.007785 1.668022 1.803055 0.407168 -0.193626 1.712897 -0.169295 1.488115 0.001808 48 H 2.161856 11.319223 13.535086 0.255004 0.687160 0.45917426E+01 0.40019261E+02 1.390543 1.331885 -0.988546 2.474981 0.999136 3.004557 8.453681 0.485095 1.448730 -0.673836 0.019302 -0.023660 -0.012432 0.032969 -0.004303 0.008640 -0.001834 0.002460 0.021441 -0.009402 -0.003669 0.013071 1.436260 1.171329 -0.194616 -0.006099 1.895096 0.140724 1.242356 0.000782 49 H 8.530819 2.214631 12.808971 0.148022 0.961331 0.73388051E+01 0.71744357E+02 1.718204 1.666126 -1.333661 2.262777 0.993159 3.717771 10.992154 0.441695 1.418474 -0.679027 0.010470 0.027005 0.009872 0.030600 -0.002893 0.000876 0.003483 -0.011608 -0.002111 -0.006657 -0.001371 0.008028 1.746971 1.457184 0.309307 0.099290 2.278782 0.091022 1.504945 0.000136 50 H 8.631339 0.958745 11.878956 0.143376 0.982497 0.73044973E+01 0.69883666E+02 1.632451 1.578384 -0.665226 2.579193 0.999940 3.222747 8.817995 0.500558 1.278987 -0.711204 0.016652 -0.013976 -0.023263 0.031840 -0.006013 -0.001407 0.001536 0.002281 0.013381 -0.008357 0.002095 0.006262 1.657549 1.380164 -0.116237 -0.236234 1.542152 0.277740 2.050329 0.000645 51 H 2.230879 2.926145 0.705579 0.140389 1.125103 0.85785806E+01 0.84638357E+02 1.719669 1.658375 -0.948196 2.438902 0.997989 3.277929 8.832163 0.516384 1.202212 -0.729130 -0.022628 0.003411 0.021446 0.031362 -0.002386 -0.006765 -0.008644 0.005349 0.018264 -0.012729 0.000072 0.012657 1.735679 2.096284 -0.109238 -0.369599 1.462333 0.011931 1.648419 -0.000044 52 H 3.079270 2.095078 14.350683 0.125701 1.032596 0.77348154E+01 0.74697078E+02 1.646624 1.591575 -0.726178 2.532969 0.999556 3.304400 8.938376 0.516436 1.228105 -0.722018 0.004117 -0.022121 -0.018640 0.029219 -0.003533 0.004017 0.000967 -0.013907 0.020663 -0.012140 0.004356 0.007785 1.667966 1.382777 -0.164534 -0.049798 2.133053 0.252319 1.488068 0.001808 53 H 2.020457 4.075245 13.535086 0.255003 0.687158 0.45917142E+01 0.40018891E+02 1.390531 1.331874 -0.988540 2.474983 0.999136 3.004539 8.453576 0.485102 1.448715 -0.673839 -0.030141 -0.004888 -0.012432 0.032969 0.003218 -0.005908 -0.006565 0.006224 0.021442 -0.009402 -0.003669 0.013071 1.436248 1.882678 -0.216088 0.124918 1.183718 -0.065079 1.242346 0.000782 54 H 4.353867 3.111858 12.808971 0.148027 0.961313 0.73386260E+01 0.71742163E+02 1.718183 1.666106 -1.333658 2.262784 0.993159 3.717723 10.991975 0.441697 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0.74696188E+02 1.646611 1.591564 -0.726165 2.532975 0.999556 3.304382 8.938294 0.516440 1.228100 -0.722020 -0.021215 -0.007495 0.018641 0.029219 0.004255 0.001171 -0.003963 0.013072 0.020664 -0.012140 0.004355 0.007785 1.667953 2.087955 0.242609 -0.243411 1.427846 -0.083033 1.488058 0.001808 58 H 2.519037 3.787390 8.468414 0.255005 0.687159 0.45917260E+01 0.40019023E+02 1.390533 1.331876 -0.988553 2.474977 0.999136 3.004541 8.453587 0.485102 1.448715 -0.673839 0.010838 -0.028546 0.012432 0.032969 -0.001086 0.002732 0.008399 -0.008683 0.021442 -0.009401 -0.003670 0.013071 1.436250 1.545598 -0.410704 0.118819 1.520803 -0.075643 1.242347 0.000782 59 H 0.518014 5.326489 9.194529 0.148023 0.961327 0.73387678E+01 0.71743880E+02 1.718198 1.666120 -1.333663 2.262778 0.993159 3.717760 10.992102 0.441696 1.418471 -0.679027 -0.028623 0.004434 -0.009873 0.030601 -0.006472 0.003454 -0.000984 0.000792 -0.002111 -0.006656 -0.001372 0.008028 1.746964 2.341241 -0.201109 0.128471 1.394712 0.040476 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-0.022388 -0.022293 0.094053 0.121858 -0.082401 0.025290 0.057111 8.618089 9.674784 -0.204236 -4.410270 5.971360 0.338701 10.208123 0.054669 170 O 1.731629 7.138354 10.643973 -0.663390 44.085330 0.64303908E+03 0.16148701E+05 9.874705 7.872939 0.290755 2.121603 0.996076 29.148130 78.037816 0.674743 0.361466 -1.138257 0.081941 -0.013215 -0.041392 0.092748 -0.053934 0.030373 0.005212 0.037019 0.117711 -0.080770 0.018870 0.061900 11.363201 8.642300 -2.745457 -4.352445 9.198027 4.881383 16.249276 0.009002 171 O 2.441302 8.794219 5.514370 -0.615905 34.983261 0.53377442E+03 0.12802203E+05 8.450266 7.130399 0.450687 2.189313 0.994944 28.095546 73.646289 0.714954 0.357192 -1.141000 0.013555 0.008200 0.014184 0.021264 -0.076103 -0.032152 -0.023041 -0.103650 0.078953 -0.116034 0.036486 0.079548 9.412722 8.646824 -3.569410 -1.883818 10.029265 3.554880 9.562078 0.000354 172 O 0.597760 9.462091 6.499687 -0.671176 39.061240 0.73143070E+03 0.19014856E+05 9.177046 8.476316 -0.019106 2.015553 0.994797 30.051058 82.498680 0.639608 0.368360 -1.130196 0.014042 0.019864 0.041872 0.048425 0.000014 -0.011065 -0.071099 0.075674 -0.022307 -0.093487 0.036961 0.056526 9.598622 11.519775 -0.204030 -0.335182 9.360073 2.386076 7.916018 -0.001594 173 O -0.816895 10.746994 8.882373 -0.525534 31.977667 0.49779734E+03 0.11712139E+05 7.906548 6.854898 0.629213 2.271034 0.997552 26.556783 68.550692 0.735431 0.353982 -1.145599 0.007220 -0.001505 0.018056 0.019504 -0.025740 0.030501 -0.008243 -0.098944 0.121866 -0.082403 0.025289 0.057114 8.618127 6.720367 -1.501515 1.911811 8.925839 -3.988787 10.208173 0.054669 174 O -0.346460 9.537537 10.643973 -0.663429 44.087652 0.64308539E+03 0.16150151E+05 9.875015 7.873197 0.290872 2.121618 0.996078 29.149163 78.041211 0.674735 0.361464 -1.138259 -0.029527 0.077585 -0.041409 0.092768 0.010933 -0.019713 0.023733 -0.111933 0.117606 -0.080763 0.018837 0.061926 11.363547 6.681694 1.613513 -2.051365 11.159242 -6.210157 16.249704 0.009001 175 O -2.135318 9.324199 5.514370 -0.615896 34.983408 0.53377775E+03 0.12802310E+05 8.450318 7.130447 0.450719 2.189325 0.994945 28.095487 73.646344 0.714947 0.357194 -1.140997 -0.013872 0.007650 0.014187 0.021266 0.082935 0.036035 -0.016329 -0.080001 0.078949 -0.116041 0.036488 0.079552 9.412775 6.592455 2.383311 -2.136684 12.083764 -3.408862 9.562107 0.000354 176 O -1.791941 7.393709 6.499687 -0.671194 39.060156 0.73139976E+03 0.19013808E+05 9.176780 8.476052 -0.018852 2.015637 0.994798 30.050637 82.496397 0.639629 0.368353 -1.130204 -0.024228 0.002229 0.041887 0.048441 -0.032775 0.067120 0.025971 -0.037833 -0.022289 -0.093504 0.036970 0.056535 9.598354 9.723048 -0.833249 -1.898810 11.156167 -1.483176 7.915845 -0.001595 177 O -2.197373 5.526130 8.882373 -0.525533 31.977836 0.49779839E+03 0.11712171E+05 7.906587 6.854910 0.629200 2.271030 0.997552 26.556783 68.550736 0.735429 0.353982 -1.145598 -0.002305 0.007004 0.018051 0.019499 0.055713 -0.008113 0.030535 0.004886 0.121857 -0.082401 0.025291 0.057110 8.618198 7.074175 1.705789 2.498539 8.572125 3.650123 10.208293 0.054668 178 O -1.385169 6.538268 10.643973 -0.663403 44.087932 0.64307701E+03 0.16149928E+05 9.875182 7.873245 0.290504 2.121520 0.996071 29.148704 78.040595 0.674718 0.361473 -1.138249 -0.052426 -0.064347 -0.041394 0.092750 0.042999 -0.010677 -0.028911 0.074887 0.117707 -0.080765 0.018862 0.061903 11.363821 11.437429 1.132149 6.404134 6.403815 1.328683 16.250219 0.009000 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 5.998865 The total net atomic charge of the unit cell is -0.000003 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= 59394 The rms potential error without charges in kcal/mol is= 6.98326 The rms potential error with partial charges in kcal/mol is= 0.64845 The RRMSE value at monopole order= 0.09286 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.64167 The RRMSE value at monopole order with cloud penetration is= 0.09189 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.65980 The RRMSE value at dipole order= 0.09448 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.64954 The RRMSE value at dipole order with cloud penetration= 0.09301 ****************************************************** 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.