128 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 10.833000 0.000000 0.000000 }, { -0.044616 13.244925 0.000000 }, { 0.000000 0.000000 14.298000 }] Tb 2.615712 9.462042 11.181465 2.075871 Tb 5.317989 11.492357 9.127271 2.198131 Tb 2.733864 10.405346 4.032465 2.075871 Tb 0.031587 8.375031 1.978271 2.198131 Tb 8.172672 3.782883 3.116535 2.075872 Tb 5.470395 1.752568 5.170729 2.198131 Tb 8.054520 2.839579 10.265535 2.075871 Tb 10.756797 4.869894 12.319729 2.198131 H 10.149686 12.146921 9.074941 0.129746 H 1.292278 8.390660 7.802419 0.132357 H 10.401363 12.364137 12.206203 0.141211 H 6.032890 7.720467 1.925941 0.129746 H 4.057298 11.476728 0.653419 0.132357 H 5.781213 7.503250 5.057203 0.141211 H 0.638698 1.098004 5.223059 0.129746 H 9.496106 4.854265 6.495581 0.132357 H 0.387021 0.880788 2.091797 0.141211 H 4.755494 5.524458 12.372059 0.129746 H 6.731086 1.768197 13.644581 0.132357 H 5.007171 5.741675 9.240797 0.141211 C 1.919090 11.731030 8.733218 0.681141 C 2.705000 13.185323 6.199613 0.691986 C 0.914392 12.516454 7.905364 -0.041878 C 10.411442 12.587977 8.299989 -0.124368 C 1.292355 13.191945 6.725779 -0.017868 C 0.931138 6.901930 9.864190 0.678921 C 9.883758 4.582744 9.004880 0.620654 C 0.421595 6.696634 8.465846 -0.039152 C 10.416382 5.654258 8.102677 -0.012167 C 0.773643 7.668812 7.529327 -0.104878 C 0.420849 10.455544 13.636003 0.711552 C 0.973677 11.639640 2.189024 0.577479 C 0.210208 11.884671 14.059223 -0.038064 C 0.453241 12.417117 1.030886 -0.036064 C 10.555070 12.721750 13.049785 -0.105577 C 3.430486 8.136357 1.584218 0.681141 C 2.644576 6.682065 13.348613 0.691986 C 4.435184 7.350933 0.756364 -0.041878 C 5.771134 7.279411 1.150989 -0.124368 C 4.057221 6.675442 13.874779 -0.017868 C 4.418438 12.965457 2.715190 0.678921 C 6.343434 2.039718 1.855880 0.620654 C 4.927981 13.170753 1.316846 -0.039152 C 5.810810 0.968204 0.953677 -0.012167 C 4.575933 12.198576 0.380327 -0.104878 C 4.928727 9.411844 6.487003 0.711552 C 4.375899 8.227747 9.338024 0.577479 C 5.139368 7.982716 6.910223 -0.038064 C 4.896335 7.450270 8.179886 -0.036064 C 5.627506 7.145637 5.900785 -0.105577 C 8.869294 1.513895 5.564782 0.681141 C 8.083384 0.059602 8.098387 0.691986 C 9.873992 0.728471 6.392636 -0.041878 C 0.376942 0.656948 5.998011 -0.124368 C 9.496029 0.052980 7.572221 -0.017867 C 9.857246 6.342995 4.433810 0.678921 C 0.904626 8.662181 5.293120 0.620654 C 10.366789 6.548291 5.832154 -0.039152 C 0.372002 7.590667 6.195323 -0.012167 C 10.014741 5.576113 6.768673 -0.104878 C 10.367535 2.789381 0.661997 0.711552 C 9.814707 1.605285 12.108976 0.577478 C 10.578176 1.360254 0.238777 -0.038065 C 10.335143 0.827808 13.267114 -0.036062 C 0.233314 0.523175 1.248215 -0.105575 C 7.357898 5.108568 12.713782 0.681141 C 8.143808 6.562860 0.949387 0.691986 C 6.353200 5.893992 13.541636 -0.041878 C 5.017250 5.965514 13.147011 -0.124368 C 6.731163 6.569483 0.423221 -0.017867 C 6.369946 0.279468 11.582810 0.678921 C 4.444950 11.205207 12.442120 0.620654 C 5.860403 0.074172 12.981154 -0.039152 C 4.977574 12.276721 13.344323 -0.012167 C 6.212451 1.046349 13.917673 -0.104878 C 5.859657 3.833081 7.810997 0.711551 C 6.412485 5.017178 4.959976 0.577478 C 5.649016 5.262209 7.387777 -0.038065 C 5.892049 5.794655 6.118114 -0.036062 C 5.160878 6.099288 8.397215 -0.105575 O 3.128248 11.994604 8.491582 -0.683450 O 1.512110 10.986665 9.655439 -0.630726 O 3.067173 12.116457 5.594807 -0.712276 O 3.463339 0.956284 6.301129 -0.706225 O 1.154593 8.100596 10.180176 -0.648992 O 1.153360 5.893992 10.579090 -0.694138 O 9.656812 3.455601 8.547344 -0.566048 O 9.524262 4.856914 10.221640 -0.814157 O 10.714302 9.509856 14.246527 -0.678772 O 1.069136 10.315148 12.567942 -0.647802 O 1.409987 10.430378 1.994571 -0.786474 O 1.179819 12.189304 3.282821 -0.549973 O 2.221328 7.872783 1.342582 -0.683450 O 3.837466 8.880722 2.506439 -0.630726 O 2.282403 7.750930 12.743807 -0.712276 O 1.930853 5.666179 13.450129 -0.706225 O 4.194983 11.766791 3.031176 -0.648992 O 4.240832 0.728471 3.430090 -0.694138 O 6.570380 3.166862 1.398344 -0.566048 O 6.702930 1.765549 3.072640 -0.814157 O 5.468274 10.357531 7.097527 -0.678772 O 4.280440 9.552240 5.418942 -0.647802 O 3.939589 9.437009 9.143571 -0.786474 O 4.169757 7.678083 10.431821 -0.549973 O 7.660136 1.250321 5.806418 -0.683450 O 9.276274 2.258260 4.642561 -0.630726 O 7.721211 1.128468 8.703193 -0.712276 O 7.325045 12.288641 7.996871 -0.706225 O 9.633791 5.144329 4.117824 -0.648992 O 9.635024 7.350933 3.718910 -0.694138 O 1.131572 9.789324 5.750656 -0.566048 O 1.264122 8.388011 4.076360 -0.814157 O 0.074082 3.735069 0.051473 -0.678772 O 9.719248 2.929777 1.730058 -0.647802 O 9.378397 2.814547 12.303429 -0.786474 O 9.608565 1.055621 11.015179 -0.549973 O 8.567056 5.372142 12.955418 -0.683450 O 6.950918 4.364203 11.791561 -0.630726 O 8.505981 5.493995 1.554193 -0.712276 O 8.857531 7.578746 0.847871 -0.706225 O 6.593401 1.478134 11.266824 -0.648992 O 6.547552 12.516454 10.867910 -0.694138 O 4.218004 10.078063 12.899656 -0.566048 O 4.085454 11.479376 11.225360 -0.814157 O 5.320110 2.887394 7.200473 -0.678772 O 6.507944 3.692685 8.879058 -0.647802 O 6.848795 3.807916 5.154429 -0.786474 O 6.618627 5.566842 3.866179 -0.549973 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 2.615712 9.462042 11.181465 2.075871 152.545236 0.34740426E+04 0.12099926E+06 18.403222 15.590745 2.391973 2.494406 0.999657 73.710396 170.603558 0.670237 0.262379 -1.355586 -0.075283 -0.011962 0.010689 0.076973 -0.021422 0.010840 0.037917 0.034122 -0.018566 -0.055347 0.021632 0.033715 21.199023 17.838552 1.732928 -1.512719 21.671846 3.935425 24.086671 -0.000001 2 Tb 5.317989 11.492357 9.127271 2.198131 81.962096 0.16421242E+04 0.47621326E+05 12.031651 10.517784 3.421145 2.852746 0.996633 67.939264 145.445644 0.836059 0.252623 -1.362812 -0.006358 0.013468 -0.014729 0.020946 -0.169140 0.056223 -0.103303 -0.178774 -0.091754 -0.176257 -0.078702 0.254959 13.459535 14.200127 4.481095 0.491962 12.402751 2.676474 13.775727 0.000004 3 Tb 2.733864 10.405346 4.032465 2.075871 152.545225 0.34740422E+04 0.12099924E+06 18.403221 15.590743 2.391973 2.494406 0.999657 73.710395 170.603552 0.670237 0.262379 -1.355586 0.075283 0.011962 0.010689 0.076973 -0.021422 -0.010840 -0.037917 0.034122 -0.018566 -0.055347 0.021632 0.033715 21.199021 17.838551 1.732930 1.512722 21.671842 -3.935423 24.086671 -0.000001 4 Tb 0.031587 8.375031 1.978271 2.198131 81.962102 0.16421245E+04 0.47621335E+05 12.031652 10.517785 3.421144 2.852746 0.996633 67.939267 145.445655 0.836059 0.252624 -1.362812 0.006358 -0.013468 -0.014729 0.020946 -0.169140 -0.056223 0.103303 -0.178774 -0.091754 -0.176257 -0.078702 0.254959 13.459535 14.200123 4.481095 -0.491961 12.402755 -2.676476 13.775727 0.000004 5 Tb 8.172672 3.782883 3.116535 2.075872 152.545211 0.34740419E+04 0.12099923E+06 18.403220 15.590743 2.391973 2.494406 0.999657 73.710393 170.603544 0.670237 0.262379 -1.355586 0.075283 0.011962 -0.010689 0.076973 -0.021422 0.010840 0.037917 0.034122 -0.018566 -0.055347 0.021632 0.033715 21.199020 17.838550 1.732928 -1.512719 21.671843 3.935424 24.086668 -0.000001 6 Tb 5.470395 1.752568 5.170729 2.198131 81.962114 0.16421247E+04 0.47621342E+05 12.031653 10.517786 3.421144 2.852746 0.996633 67.939267 145.445657 0.836059 0.252624 -1.362812 0.006358 -0.013468 0.014729 0.020946 -0.169140 0.056223 -0.103303 -0.178774 -0.091754 -0.176258 -0.078702 0.254959 13.459537 14.200129 4.481096 0.491962 12.402753 2.676475 13.775729 0.000004 7 Tb 8.054520 2.839579 10.265535 2.075871 152.545274 0.34740435E+04 0.12099930E+06 18.403226 15.590747 2.391973 2.494406 0.999657 73.710399 170.603577 0.670237 0.262379 -1.355586 -0.075283 -0.011962 -0.010689 0.076973 -0.021422 -0.010840 -0.037917 0.034122 -0.018566 -0.055347 0.021632 0.033715 21.199027 17.838556 1.732930 1.512723 21.671848 -3.935424 24.086678 -0.000001 8 Tb 10.756797 4.869894 12.319729 2.198131 81.962106 0.16421246E+04 0.47621338E+05 12.031653 10.517785 3.421144 2.852746 0.996633 67.939267 145.445656 0.836059 0.252624 -1.362812 -0.006358 0.013468 0.014729 0.020946 -0.169140 -0.056223 0.103303 -0.178774 -0.091754 -0.176257 -0.078702 0.254959 13.459536 14.200124 4.481095 -0.491961 12.402756 -2.676476 13.775727 0.000004 9 H 10.149686 12.146921 9.074941 0.129746 1.059869 0.78988063E+01 0.77398761E+02 1.732424 1.657899 -1.035944 2.403966 0.997488 3.408129 9.572851 0.479013 1.304927 -0.704563 -0.013070 -0.018605 0.034539 0.041351 0.003229 -0.009080 -0.009026 0.009724 0.012902 -0.012237 -0.003858 0.016095 1.751011 1.631863 -0.015715 -0.176755 1.568955 -0.294346 2.052215 0.000002 10 H 1.292278 8.390660 7.802419 0.132357 0.904307 0.65199821E+01 0.61867003E+02 1.640704 1.567447 -1.280928 2.288709 0.994701 3.627272 10.557534 0.456797 1.413092 -0.679837 0.019180 0.036815 0.012210 0.043270 0.010137 0.002186 0.001196 0.000233 -0.026213 -0.009121 -0.005630 0.014751 1.668087 1.596701 0.386611 0.170783 1.829099 0.124482 1.578460 0.000001 11 H 10.401363 12.364137 12.206203 0.141211 0.939576 0.68159399E+01 0.64383083E+02 1.595811 1.536690 -1.074571 2.394075 0.997793 3.284745 9.064270 0.499094 1.299206 -0.705203 -0.006312 -0.017345 -0.039850 0.043917 0.007046 0.003873 0.009436 -0.009588 0.018704 -0.011722 -0.004277 0.015999 1.605616 1.325457 -0.076070 0.132480 1.528807 0.180835 1.962586 0.000002 12 H 6.032890 7.720467 1.925941 0.129746 1.059869 0.78988022E+01 0.77398712E+02 1.732424 1.657899 -1.035944 2.403966 0.997488 3.408128 9.572848 0.479013 1.304927 -0.704563 0.013070 0.018605 0.034539 0.041351 0.003229 0.009080 0.009026 0.009724 0.012902 -0.012237 -0.003858 0.016095 1.751010 1.631862 -0.015715 0.176755 1.568955 0.294346 2.052214 0.000002 13 H 4.057298 11.476728 0.653419 0.132357 0.904307 0.65199815E+01 0.61866997E+02 1.640704 1.567447 -1.280928 2.288709 0.994701 3.627272 10.557535 0.456797 1.413093 -0.679837 -0.019180 -0.036815 0.012210 0.043270 0.010137 -0.002186 -0.001196 0.000233 -0.026213 -0.009121 -0.005630 0.014751 1.668087 1.596701 0.386611 -0.170783 1.829099 -0.124482 1.578460 0.000001 14 H 5.781213 7.503250 5.057203 0.141211 0.939576 0.68159405E+01 0.64383089E+02 1.595811 1.536690 -1.074571 2.394075 0.997793 3.284745 9.064269 0.499094 1.299206 -0.705203 0.006312 0.017345 -0.039850 0.043917 0.007046 -0.003873 -0.009436 -0.009588 0.018704 -0.011722 -0.004277 0.015999 1.605616 1.325457 -0.076070 -0.132480 1.528807 -0.180835 1.962586 0.000002 15 H 0.638698 1.098004 5.223059 0.129746 1.059869 0.78988076E+01 0.77398777E+02 1.732424 1.657899 -1.035944 2.403966 0.997488 3.408129 9.572851 0.479013 1.304927 -0.704563 0.013070 0.018605 -0.034539 0.041351 0.003229 -0.009080 -0.009026 0.009724 0.012902 -0.012237 -0.003858 0.016095 1.751011 1.631863 -0.015715 -0.176755 1.568955 -0.294346 2.052215 0.000002 16 H 9.496106 4.854265 6.495581 0.132357 0.904307 0.65199860E+01 0.61867046E+02 1.640704 1.567447 -1.280928 2.288709 0.994701 3.627273 10.557536 0.456797 1.413092 -0.679837 -0.019180 -0.036815 -0.012210 0.043270 0.010137 0.002186 0.001196 0.000233 -0.026213 -0.009121 -0.005630 0.014751 1.668087 1.596701 0.386611 0.170783 1.829099 0.124482 1.578460 0.000001 17 H 0.387021 0.880788 2.091797 0.141211 0.939577 0.68159507E+01 0.64383206E+02 1.595812 1.536691 -1.074572 2.394075 0.997793 3.284747 9.064275 0.499094 1.299205 -0.705203 0.006312 0.017345 0.039850 0.043917 0.007046 0.003873 0.009436 -0.009588 0.018704 -0.011722 -0.004277 0.015999 1.605617 1.325457 -0.076070 0.132480 1.528808 0.180836 1.962587 0.000002 18 H 4.755494 5.524458 12.372059 0.129746 1.059869 0.78988044E+01 0.77398742E+02 1.732425 1.657900 -1.035944 2.403966 0.997488 3.408128 9.572850 0.479013 1.304928 -0.704562 -0.013070 -0.018605 -0.034539 0.041351 0.003229 0.009080 0.009026 0.009724 0.012902 -0.012237 -0.003858 0.016095 1.751011 1.631863 -0.015715 0.176755 1.568955 0.294346 2.052215 0.000002 19 H 6.731086 1.768197 13.644581 0.132357 0.904308 0.65199861E+01 0.61867048E+02 1.640704 1.567447 -1.280928 2.288709 0.994701 3.627273 10.557536 0.456797 1.413092 -0.679837 0.019180 0.036815 -0.012210 0.043270 0.010137 -0.002186 -0.001196 0.000233 -0.026213 -0.009121 -0.005630 0.014751 1.668087 1.596701 0.386611 -0.170783 1.829099 -0.124482 1.578460 0.000001 20 H 5.007171 5.741675 9.240797 0.141211 0.939577 0.68159513E+01 0.64383212E+02 1.595812 1.536691 -1.074572 2.394075 0.997793 3.284747 9.064274 0.499094 1.299205 -0.705203 -0.006312 -0.017346 0.039850 0.043918 0.007046 -0.003873 -0.009436 -0.009588 0.018704 -0.011722 -0.004277 0.015999 1.605617 1.325457 -0.076070 -0.132480 1.528808 -0.180836 1.962587 0.000002 21 C 1.919090 11.731030 8.733218 0.681141 21.775342 0.23302771E+03 0.47635111E+04 7.345982 5.528859 -0.179970 2.021168 0.998932 21.544029 60.864118 0.609104 0.491920 -1.004516 0.057395 -0.038895 0.026099 0.074082 0.004757 -0.028409 0.093691 -0.084186 0.055687 -0.085748 -0.035378 0.121126 8.543007 10.033384 -1.571763 1.165284 7.342836 -3.498926 8.252801 0.000002 22 C 2.705000 13.185323 6.199613 0.691986 23.043769 0.24128274E+03 0.50189673E+04 7.786189 5.735018 -0.613096 1.864749 0.997953 22.729274 66.646943 0.576028 0.511181 -0.986275 0.059275 0.006426 -0.016851 0.061958 -0.038642 0.066692 -0.055463 -0.046097 0.237615 -0.093433 -0.041068 0.134501 9.146588 11.686069 1.366219 -2.259319 9.293227 1.479553 6.460466 0.000002 23 C 0.914392 12.516454 7.905364 -0.041878 39.762333 0.45706453E+03 0.10791534E+05 10.078751 7.090265 0.157859 2.056578 0.999287 27.431303 76.929260 0.628958 0.412457 -1.075579 -0.035116 0.017354 -0.024590 0.046249 0.016537 -0.005287 0.011635 -0.005831 -0.007460 -0.022462 0.002775 0.019687 12.483667 16.740598 -4.519843 0.790648 9.138825 -4.113024 11.571578 0.000001 24 C 10.411442 12.587977 8.299989 -0.124368 36.373851 0.45116252E+03 0.10756628E+05 9.703644 7.205593 -0.085138 1.947020 0.998980 29.931775 88.013088 0.595285 0.431557 -1.049733 0.006267 0.013507 -0.015594 0.021561 0.019829 -0.011906 0.008581 -0.053122 0.031483 -0.042139 0.013014 0.029125 11.504777 17.328797 -4.523349 -0.065271 7.979531 -2.202291 9.206003 0.000003 25 C 1.292355 13.191945 6.725779 -0.017868 39.574628 0.46203436E+03 0.10976955E+05 10.167741 7.219120 -0.126838 1.970514 0.998578 27.506529 78.274842 0.609499 0.422986 -1.065069 -0.040891 -0.004387 0.006528 0.041640 0.014842 0.012517 0.028753 -0.064063 -0.030528 -0.033631 -0.021382 0.055013 12.476510 18.073199 -2.954032 -1.911245 8.176056 -3.002357 11.180276 0.000001 26 C 0.931138 6.901930 9.864190 0.678921 21.641282 0.23772375E+03 0.48829367E+04 7.285600 5.576910 -0.281884 1.981019 0.998890 21.764395 61.598876 0.607787 0.490621 -1.005360 0.035697 0.010558 0.064977 0.074885 -0.031940 -0.049335 0.003582 0.146670 -0.168096 -0.071604 -0.049956 0.121559 8.243594 5.348846 1.539511 2.349311 9.165010 0.015615 10.216926 0.000003 27 C 9.883758 4.582744 9.004880 0.620654 23.396955 0.25706828E+03 0.53809883E+04 7.618071 5.739061 -0.264496 1.963666 0.999244 22.812346 65.036155 0.609015 0.480468 -1.011302 -0.020505 -0.013667 0.037094 0.044533 -0.074239 0.044560 0.027649 0.129468 -0.105712 -0.108326 -0.013530 0.121856 8.820720 5.717893 2.826966 -2.048672 10.426515 -1.772514 10.317752 0.000002 28 C 0.421595 6.696634 8.465846 -0.039152 37.387260 0.43487924E+03 0.10131867E+05 9.594874 6.885738 0.112717 2.043994 0.999220 27.025210 75.070954 0.643016 0.408850 -1.078894 -0.015976 -0.003152 -0.046001 0.048798 -0.033501 -0.011906 0.001274 -0.018801 -0.081788 -0.034001 -0.015317 0.049318 11.410177 8.657923 4.384523 2.612631 10.622568 -0.636451 14.950040 0.000001 29 C 10.416382 5.654258 8.102677 -0.012167 37.290934 0.42227729E+03 0.97730016E+04 9.625425 6.814330 0.070189 2.039074 0.999039 26.604219 73.823577 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0.12643410E+05 8.182420 7.148320 0.432680 2.190882 0.996807 27.636802 72.729437 0.704471 0.363002 -1.134801 -0.043569 -0.006107 0.061458 0.075582 -0.032513 0.057669 0.038194 0.024250 -0.182903 -0.105555 0.032283 0.073272 8.766530 5.977747 2.188538 -0.234322 13.130085 1.243804 7.191759 0.000001 112 O 1.264122 8.388011 4.076360 -0.814157 48.766684 0.83573355E+03 0.22479813E+05 10.602966 8.981165 0.012312 1.966667 0.999189 33.394064 93.484867 0.629148 0.361933 -1.134314 0.045024 -0.088006 0.090433 0.133979 -0.070850 -0.032044 0.012888 0.070378 0.046188 -0.087175 -0.000335 0.087510 11.720307 8.776472 1.817806 -2.844337 8.293632 -0.554422 18.090817 0.000002 113 O 0.074082 3.735069 0.051473 -0.678772 43.150354 0.64299128E+03 0.16192819E+05 9.808163 7.908472 0.194671 2.072854 0.996991 29.992982 81.156777 0.666772 0.364763 -1.132477 0.007082 -0.015821 0.137048 0.138140 0.044644 0.071638 -0.037211 0.126935 -0.076298 -0.111496 -0.005076 0.116572 11.138872 8.572260 3.840814 -2.365899 14.449016 -4.923769 10.395339 0.000002 114 O 9.719248 2.929777 1.730058 -0.647802 43.360864 0.59724853E+03 0.14723986E+05 9.789512 7.567930 0.301774 2.138021 0.995873 28.489478 75.567222 0.690884 0.359609 -1.139749 0.086307 0.011200 -0.046093 0.098483 -0.010903 0.034322 -0.016424 0.123722 0.074576 -0.077185 0.001327 0.075858 11.342878 10.372796 -2.615650 -6.243243 8.549818 2.930437 15.106021 0.000001 115 O 9.378397 2.814547 12.303429 -0.786474 52.568405 0.91952743E+03 0.25319783E+05 11.233310 9.502298 -0.092841 1.946075 0.998561 33.127023 93.685866 0.604070 0.368234 -1.129960 -0.069777 -0.078515 0.101926 0.146364 -0.038559 -0.069889 0.018437 -0.016145 -0.147417 -0.093759 0.002223 0.091536 12.601740 9.149709 -3.093455 1.389033 18.605573 -0.753013 10.049939 0.000001 116 O 9.608565 1.055621 11.015179 -0.549973 33.339446 0.52641651E+03 0.12589074E+05 8.218824 7.138041 0.398471 2.186240 0.995858 27.358821 71.742706 0.705638 0.362961 -1.135799 0.022987 -0.062811 0.017239 0.069071 0.059052 -0.027736 0.047485 0.100377 0.042810 -0.108978 0.037883 0.071095 8.806983 6.191592 -0.483557 1.721210 6.965693 1.667698 13.263662 0.000002 117 O 8.567056 5.372142 12.955418 -0.683450 40.942990 0.66600624E+03 0.16936652E+05 9.544030 8.116900 0.069374 2.046241 0.994688 29.910423 81.582052 0.649267 0.370965 -1.126640 -0.107809 -0.013717 0.034818 0.114119 0.010295 0.033141 -0.052078 -0.059467 0.029479 -0.067465 -0.004467 0.071932 10.523727 16.106193 -0.459286 -0.647306 7.117773 1.402641 8.347214 0.000001 118 O 6.950918 4.364203 11.791561 -0.630726 39.017650 0.58839117E+03 0.14433059E+05 9.050460 7.484510 0.419790 2.173591 0.997024 28.393684 74.811108 0.699394 0.357019 -1.143272 -0.026870 0.042524 0.041869 0.065448 0.026426 0.040106 -0.035213 -0.094871 0.059952 -0.086544 0.021384 0.065160 9.994983 7.086475 -0.428274 0.180076 10.593225 4.967754 12.305251 0.000002 119 O 8.505981 5.493995 1.554193 -0.712276 51.276202 0.84045924E+03 0.22661965E+05 11.101106 9.135971 -0.159602 1.940732 0.995976 31.869296 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-0.694138 36.664505 0.60409944E+03 0.14984220E+05 8.740995 7.631280 0.333619 2.116199 0.997869 29.953310 80.547177 0.683066 0.361508 -1.134541 0.096054 0.057236 0.068935 0.131355 -0.029899 0.003124 0.022177 0.100405 -0.169621 -0.069223 -0.017538 0.086761 9.341116 7.003172 1.024042 -0.741161 10.136099 3.971919 10.884077 0.000003 123 O 4.218004 10.078063 12.899656 -0.566048 33.136807 0.52787428E+03 0.12643421E+05 8.182421 7.148323 0.432680 2.190882 0.996807 27.636801 72.729434 0.704471 0.363002 -1.134801 0.043569 0.006107 0.061458 0.075582 -0.032513 -0.057669 -0.038194 0.024250 -0.182903 -0.105555 0.032283 0.073272 8.766531 5.977748 2.188536 0.234323 13.130086 -1.243804 7.191760 0.000001 124 O 4.085454 11.479376 11.225360 -0.814157 48.766679 0.83573330E+03 0.22479804E+05 10.602966 8.981163 0.012312 1.966667 0.999189 33.394063 93.484864 0.629148 0.361933 -1.134314 -0.045024 0.088006 0.090433 0.133979 -0.070851 0.032044 -0.012888 0.070378 0.046188 -0.087175 -0.000335 0.087510 11.720307 8.776473 1.817808 2.844338 8.293632 0.554427 18.090817 0.000002 125 O 5.320110 2.887394 7.200473 -0.678772 43.150343 0.64299093E+03 0.16192808E+05 9.808162 7.908470 0.194671 2.072854 0.996991 29.992982 81.156780 0.666772 0.364763 -1.132477 -0.007082 0.015821 0.137048 0.138140 0.044644 -0.071638 0.037211 0.126935 -0.076299 -0.111495 -0.005076 0.116572 11.138870 8.572261 3.840814 2.365902 14.449008 4.923769 10.395340 0.000002 126 O 6.507944 3.692685 8.879058 -0.647802 43.360874 0.59724865E+03 0.14723990E+05 9.789514 7.567931 0.301773 2.138021 0.995873 28.489479 75.567230 0.690884 0.359609 -1.139749 -0.086307 -0.011200 -0.046093 0.098483 -0.010903 -0.034322 0.016424 0.123722 0.074576 -0.077185 0.001327 0.075858 11.342881 10.372799 -2.615650 6.243245 8.549819 -2.930436 15.106025 0.000001 127 O 6.848795 3.807916 5.154429 -0.786474 52.568406 0.91952734E+03 0.25319780E+05 11.233310 9.502298 -0.092841 1.946075 0.998561 33.127021 93.685858 0.604070 0.368234 -1.129960 0.069777 0.078515 0.101926 0.146364 -0.038559 0.069889 -0.018437 -0.016145 -0.147417 -0.093759 0.002223 0.091536 12.601741 9.149709 -3.093458 -1.389033 18.605575 0.753014 10.049940 0.000001 128 O 6.618627 5.566842 3.866179 -0.549973 33.339448 0.52641659E+03 0.12589076E+05 8.218824 7.138042 0.398471 2.186240 0.995858 27.358823 71.742712 0.705638 0.362961 -1.135799 -0.022987 0.062811 0.017239 0.069071 0.059052 0.027736 -0.047485 0.100377 0.042810 -0.108978 0.037883 0.071095 8.806983 6.191592 -0.483557 -1.721210 6.965693 -1.667698 13.263663 0.000002 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000221 The total net atomic charge of the unit cell is 0.000006 Accuracy of reproducing the electrostatic potential in the unit cell: The inner radius (bohr) = 5.0000 The outer radius (bohr) = 12.0000 Valid grid points have density less than (e/(bohr^3)) = 0.0001 The number of valid grid points were= 50184 The rms potential error without charges in kcal/mol is= 7.91305 The rms potential error with partial charges in kcal/mol is= 1.92766 The RRMSE value at monopole order= 0.24361 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.92475 The RRMSE value at monopole order with cloud penetration is= 0.24324 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.76070 The RRMSE value at dipole order= 0.09613 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.76873 The RRMSE value at dipole order with cloud penetration= 0.09715 ****************************************************** 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.