190 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 15.288000 0.000000 0.000000 }, { -7.644000 13.239796 0.000000 }, { 0.000000 0.000000 15.663000 }] Eu 7.644000 4.413354 11.747250 1.143018 Eu -0.000000 8.826442 11.747250 1.143019 Eu -0.000000 8.826442 3.915750 1.143018 Eu 7.644000 4.413354 3.915750 1.143018 Mn 3.822000 6.619898 0.000000 1.263344 Mn -3.822000 6.619898 0.000000 1.263354 Mn 7.644000 0.000000 0.000000 1.263335 Mn -3.822000 6.619898 7.831500 1.263404 Mn 3.822000 6.619898 7.831500 1.263352 Mn 7.644000 0.000000 7.831500 1.263393 H 3.983288 0.742753 13.202343 0.121300 H 6.295598 9.418791 13.202343 0.121302 H 12.653113 3.078253 13.202343 0.121299 H 3.660712 12.497043 13.202343 0.121300 H 1.348402 3.821005 13.202343 0.121302 H -5.009113 10.161543 13.202343 0.121299 H -3.660712 12.497043 10.292157 0.121299 H -1.348402 3.821005 10.292157 0.121301 H 5.009113 10.161543 10.292157 0.121300 H 11.304712 0.742753 10.292157 0.121299 H 8.992402 9.418791 10.292157 0.121301 H 2.634887 3.078253 10.292157 0.121300 H 3.660712 12.497043 2.460657 0.121300 H 1.348402 3.821005 2.460657 0.121302 H -5.009113 10.161543 2.460657 0.121299 H 3.983288 0.742753 2.460657 0.121300 H 6.295598 9.418791 2.460657 0.121302 H 12.653113 3.078253 2.460657 0.121299 H 11.304712 0.742753 5.370843 0.121300 H 8.992402 9.418791 5.370843 0.121302 H 2.634887 3.078253 5.370843 0.121300 H -3.660712 12.497043 5.370843 0.121299 H -1.348402 3.821005 5.370843 0.121301 H 5.009113 10.161543 5.370843 0.121300 H 2.304666 1.330599 11.747250 0.096386 H 7.644000 10.578597 11.747250 0.096387 H 12.983334 1.330599 11.747250 0.096386 H 5.339334 11.909197 11.747250 0.096386 H 0.000000 2.661199 11.747250 0.096387 H -5.339334 11.909197 11.747250 0.096386 H 5.339334 11.909197 3.915750 0.096386 H 0.000000 2.661199 3.915750 0.096387 H -5.339334 11.909197 3.915750 0.096386 H 2.304666 1.330599 3.915750 0.096386 H 7.644000 10.578597 3.915750 0.096387 H 12.983334 1.330599 3.915750 0.096386 C 5.273596 2.148819 12.582088 0.136212 C 4.101006 1.447110 12.607149 -0.139030 C 4.810369 4.656436 10.024320 0.577283 C 6.868134 7.598319 12.582088 0.136202 C 6.846731 8.964666 12.607149 -0.139030 C 9.271408 6.745676 10.024320 0.577275 C 10.790270 3.492658 12.582088 0.136209 C 11.984263 2.828020 12.607149 -0.139031 C 8.850223 1.837684 10.024320 0.577284 C 2.370404 11.090977 12.582088 0.136211 C 3.542994 11.792686 12.607149 -0.139030 C 2.833631 8.583360 10.024320 0.577283 C 0.775866 5.641477 12.582088 0.136202 C 0.797269 4.275130 12.607149 -0.139030 C -1.627408 6.494120 10.024320 0.577276 C -3.146270 9.747138 12.582088 0.136209 C -4.340263 10.411776 12.607149 -0.139031 C -1.206223 11.402112 10.024320 0.577284 C -2.370404 11.090977 10.912412 0.136215 C -3.542994 11.792686 10.887351 -0.139030 C -2.833631 8.583360 13.470180 0.577285 C -0.775866 5.641477 10.912412 0.136202 C -0.797269 4.275130 10.887351 -0.139030 C 1.627408 6.494120 13.470180 0.577276 C 3.146270 9.747138 10.912412 0.136209 C 4.340263 10.411776 10.887351 -0.139031 C 1.206223 11.402112 13.470180 0.577281 C 10.014404 2.148819 10.912412 0.136215 C 11.186994 1.447110 10.887351 -0.139030 C 10.477631 4.656436 13.470180 0.577285 C 8.419866 7.598319 10.912412 0.136202 C 8.441269 8.964666 10.887351 -0.139030 C 6.016592 6.745676 13.470180 0.577275 C 4.497730 3.492658 10.912412 0.136209 C 3.303737 2.828020 10.887351 -0.139031 C 6.437777 1.837684 13.470180 0.577280 C 2.370404 11.090977 3.080912 0.136212 C 3.542994 11.792686 3.055851 -0.139030 C 2.833631 8.583360 5.638680 0.577283 C 0.775866 5.641477 3.080912 0.136202 C 0.797269 4.275130 3.055851 -0.139030 C -1.627408 6.494120 5.638680 0.577276 C -3.146270 9.747138 3.080912 0.136209 C -4.340263 10.411776 3.055851 -0.139031 C -1.206223 11.402112 5.638680 0.577284 C 5.273596 2.148819 3.080912 0.136212 C 4.101006 1.447110 3.055851 -0.139030 C 4.810369 4.656436 5.638680 0.577283 C 6.868134 7.598319 3.080912 0.136201 C 6.846731 8.964666 3.055851 -0.139030 C 9.271408 6.745676 5.638680 0.577276 C 10.790270 3.492658 3.080912 0.136209 C 11.984263 2.828020 3.055851 -0.139031 C 8.850223 1.837684 5.638680 0.577284 C 10.014404 2.148819 4.750588 0.136215 C 11.186994 1.447110 4.775649 -0.139030 C 10.477631 4.656436 2.192820 0.577285 C 8.419866 7.598319 4.750588 0.136202 C 8.441269 8.964666 4.775649 -0.139030 C 6.016592 6.745676 2.192820 0.577275 C 4.497730 3.492658 4.750588 0.136209 C 3.303737 2.828020 4.775649 -0.139030 C 6.437777 1.837684 2.192820 0.577281 C -2.370404 11.090977 4.750588 0.136215 C -3.542994 11.792686 4.775649 -0.139030 C -2.833631 8.583360 2.192820 0.577285 C -0.775866 5.641477 4.750588 0.136202 C -0.797269 4.275130 4.775649 -0.139030 C 1.627408 6.494120 2.192820 0.577275 C 3.146270 9.747138 4.750588 0.136209 C 4.340263 10.411776 4.775649 -0.139030 C 1.206223 11.402112 2.192820 0.577280 C 3.109579 1.795316 11.747250 -0.049958 C 7.644000 9.649163 11.747250 -0.049955 C 12.178421 1.795316 11.747250 -0.049959 C 4.534421 11.444480 11.747250 -0.049958 C 0.000000 3.590633 11.747250 -0.049954 C -4.534421 11.444480 11.747250 -0.049959 C 4.534421 11.444480 3.915750 -0.049958 C 0.000000 3.590633 3.915750 -0.049955 C -4.534421 11.444480 3.915750 -0.049959 C 3.109579 1.795316 3.915750 -0.049958 C 7.644000 9.649163 3.915750 -0.049954 C 12.178421 1.795316 3.915750 -0.049959 N 5.475703 3.161398 11.747250 -0.251489 N 7.644000 6.916999 11.747250 -0.251458 N 9.812297 3.161398 11.747250 -0.251490 N 2.168297 10.078398 11.747250 -0.251489 N 0.000000 6.322797 11.747250 -0.251458 N -2.168297 10.078398 11.747250 -0.251490 N 2.168297 10.078398 3.915750 -0.251489 N 0.000000 6.322797 3.915750 -0.251458 N -2.168297 10.078398 3.915750 -0.251490 N 5.475703 3.161398 3.915750 -0.251489 N 7.644000 6.916999 3.915750 -0.251458 N 9.812297 3.161398 3.915750 -0.251490 O 5.994425 5.118505 10.081490 -0.547195 O 5.190276 7.313663 1.469189 -0.552383 O 9.079543 5.489219 10.081490 -0.547185 O 11.382680 5.088054 1.469189 -0.552390 O 7.858032 2.632071 10.081490 -0.547199 O 6.359044 0.838079 1.469189 -0.552386 O 1.649575 8.121291 10.081490 -0.547194 O 2.453724 5.926133 1.469189 -0.552383 O -1.435543 7.750577 10.081490 -0.547185 O -3.738680 8.151742 1.469189 -0.552390 O -0.214032 10.607725 10.081490 -0.547199 O 1.284956 12.401717 1.469189 -0.552385 O -1.649575 8.121291 13.413010 -0.547196 O -2.453724 5.926133 6.362311 -0.552385 O 1.435543 7.750577 13.413010 -0.547185 O 3.738680 8.151742 6.362311 -0.552382 O 0.214032 10.607725 13.413010 -0.547199 O -1.284956 12.401717 6.362311 -0.552382 O 9.293575 5.118505 13.413010 -0.547195 O 10.097724 7.313663 6.362311 -0.552385 O 6.208457 5.489219 13.413010 -0.547185 O 3.905320 5.088054 6.362311 -0.552383 O 7.429968 2.632071 13.413010 -0.547199 O 8.928956 0.838079 6.362311 -0.552382 O 1.649575 8.121291 5.581510 -0.547195 O 2.453724 5.926133 14.193811 -0.552383 O -1.435543 7.750577 5.581510 -0.547185 O -3.738680 8.151742 14.193811 -0.552390 O -0.214032 10.607725 5.581510 -0.547199 O 1.284956 12.401717 14.193811 -0.552385 O 5.994425 5.118505 5.581510 -0.547195 O 5.190276 7.313663 14.193811 -0.552383 O 9.079543 5.489219 5.581510 -0.547185 O 11.382680 5.088054 14.193811 -0.552390 O 7.858032 2.632071 5.581510 -0.547199 O 6.359044 0.838079 14.193811 -0.552386 O 9.293575 5.118505 2.249990 -0.547196 O 10.097724 7.313663 9.300689 -0.552385 O 6.208457 5.489219 2.249990 -0.547185 O 3.905320 5.088054 9.300689 -0.552382 O 7.429968 2.632071 2.249990 -0.547199 O 8.928956 0.838079 9.300689 -0.552382 O -1.649575 8.121291 2.249990 -0.547195 O -2.453724 5.926133 9.300689 -0.552384 O 1.435543 7.750577 2.249990 -0.547185 O 3.738680 8.151742 9.300689 -0.552383 O 0.214032 10.607725 2.249990 -0.547199 O -1.284956 12.401717 9.300689 -0.552382 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 Eu 7.644000 4.413354 11.747250 1.143018 184.772588 0.47908530E+04 0.18790734E+06 25.090653 21.935002 0.723111 1.866634 0.999236 101.060430 281.414168 0.414650 0.376612 -1.191783 0.000003 -0.000056 -0.000002 0.000056 0.000000 0.000003 -0.000000 0.000002 0.681559 -0.113594 -0.113592 0.227186 27.484165 31.045777 -0.000075 0.000234 31.046350 0.000134 20.360369 -0.000409 2 Eu -0.000000 8.826442 11.747250 1.143019 184.772588 0.47908530E+04 0.18790734E+06 25.090652 21.935001 0.723111 1.866634 0.999236 101.060425 281.414147 0.414650 0.376612 -1.191783 -0.000002 0.000057 -0.000001 0.000057 0.000000 -0.000003 0.000000 0.000002 0.681559 -0.113594 -0.113592 0.227186 27.484165 31.045778 -0.000074 -0.000235 31.046348 -0.000134 20.360369 -0.000409 3 Eu -0.000000 8.826442 3.915750 1.143018 184.772591 0.47908531E+04 0.18790735E+06 25.090653 21.935002 0.723111 1.866634 0.999236 101.060428 281.414158 0.414650 0.376612 -1.191783 -0.000001 0.000057 0.000001 0.000057 0.000000 0.000003 -0.000000 0.000002 0.681559 -0.113594 -0.113592 0.227186 27.484165 31.045778 -0.000075 0.000235 31.046349 0.000135 20.360369 -0.000409 4 Eu 7.644000 4.413354 3.915750 1.143018 184.772589 0.47908531E+04 0.18790734E+06 25.090652 21.935001 0.723111 1.866634 0.999236 101.060430 281.414164 0.414650 0.376612 -1.191783 0.000003 -0.000057 0.000002 0.000057 0.000000 -0.000003 0.000000 0.000002 0.681560 -0.113594 -0.113592 0.227187 27.484165 31.045776 -0.000075 -0.000234 31.046350 -0.000134 20.360369 -0.000409 5 Mn 3.822000 6.619898 0.000000 1.263344 151.437371 0.28721173E+04 0.10110319E+06 22.396648 17.106097 -0.028394 1.844741 0.998012 47.962283 134.965090 0.455420 0.382059 -1.164269 -0.000000 -0.000000 0.000000 0.000000 -0.055495 -0.000000 0.000000 -0.346124 -0.414329 -0.138110 -0.112687 0.250797 28.384824 33.824160 1.119061 0.000001 11.145952 0.000000 40.184362 4.391466 6 Mn -3.822000 6.619898 0.000000 1.263354 151.436694 0.28721218E+04 0.10110344E+06 22.396625 17.106162 -0.028408 1.844740 0.998012 47.962157 134.965007 0.455417 0.382062 -1.164267 -0.000000 0.000000 0.000000 0.000000 -0.122153 -0.000000 0.000000 0.269179 -0.414325 -0.138108 -0.112703 0.250811 28.384647 15.846377 9.260324 0.000000 29.123496 0.000001 40.184069 4.391468 7 Mn 7.644000 0.000000 0.000000 1.263335 151.425651 0.28718883E+04 0.10109276E+06 22.395223 17.105173 -0.028334 1.844760 0.998013 47.961310 134.959222 0.455444 0.382049 -1.164281 -0.000000 -0.000000 0.000000 0.000000 0.177675 -0.000000 -0.000000 0.076942 -0.414406 -0.138135 -0.112724 0.250860 28.382832 17.783624 -10.378766 -0.000000 27.183604 0.000000 40.181267 4.391443 8 Mn -3.822000 6.619898 7.831500 1.263404 151.419877 0.28717464E+04 0.10108645E+06 22.394639 17.104721 -0.028302 1.844778 0.998012 47.960377 134.955436 0.455451 0.382047 -1.164283 0.000000 -0.000000 0.000000 0.000000 0.055506 -0.000000 -0.000000 -0.346187 -0.414372 -0.138124 -0.112713 0.250837 28.382105 33.820986 -1.119085 -0.000000 11.145068 0.000000 40.180261 4.391444 9 Mn 3.822000 6.619898 7.831500 1.263352 151.437175 0.28721097E+04 0.10110285E+06 22.396631 17.106071 -0.028390 1.844742 0.998012 47.962240 134.964904 0.455421 0.382059 -1.164269 -0.000000 0.000000 -0.000000 0.000000 0.122126 -0.000000 -0.000000 0.269176 -0.414324 -0.138108 -0.112684 0.250792 28.384830 15.846390 -9.260423 -0.000000 29.123666 0.000000 40.184433 4.391445 10 Mn 7.644000 0.000000 7.831500 1.263393 151.433376 0.28720509E+04 0.10110027E+06 22.396276 17.105919 -0.028384 1.844750 0.998012 47.961731 134.963129 0.455422 0.382060 -1.164268 -0.000000 0.000000 0.000000 0.000000 -0.177625 0.000000 -0.000000 0.076981 -0.414298 -0.138099 -0.112698 0.250797 28.384180 17.784347 10.379215 0.000000 27.184902 0.000000 40.183292 4.391414 11 H 3.983288 0.742753 13.202343 0.121300 1.191159 0.88069912E+01 0.87502319E+02 1.773962 1.673690 -1.084679 2.365811 0.997262 3.394629 9.191605 0.516845 1.192762 -0.730255 -0.004259 -0.026757 0.024223 0.036344 0.005801 -0.001856 -0.012916 0.002117 -0.001066 -0.014104 -0.000426 0.014531 1.811073 1.491765 0.088328 0.004984 2.141602 -0.456428 1.799853 -0.000261 12 H 6.295598 9.418791 13.202343 0.121302 1.191122 0.88066495E+01 0.87497978E+02 1.773918 1.673652 -1.084668 2.365818 0.997262 3.394571 9.191365 0.516854 1.192754 -0.730257 -0.021043 0.017068 0.024224 0.036345 -0.001985 -0.010258 0.008069 -0.011110 -0.001062 -0.014106 -0.000428 0.014535 1.811027 1.902599 -0.325537 -0.397753 1.730675 0.223887 1.799807 -0.000261 13 H 12.653113 3.078253 13.202343 0.121299 1.191229 0.88076680E+01 0.87511115E+02 1.774066 1.673781 -1.084686 2.365808 0.997262 3.394739 9.192146 0.516816 1.192800 -0.730246 0.025302 0.009691 0.024222 0.036343 -0.003817 0.012113 0.004850 0.008991 -0.001074 -0.014105 -0.000426 0.014530 1.811183 2.055768 0.237248 0.392823 1.577819 0.232555 1.799961 -0.000261 14 H 3.660712 12.497043 13.202343 0.121300 1.191159 0.88069934E+01 0.87502341E+02 1.773962 1.673690 -1.084679 2.365811 0.997262 3.394630 9.191606 0.516845 1.192761 -0.730256 0.004259 0.026757 0.024223 0.036344 0.005801 0.001856 0.012916 0.002117 -0.001066 -0.014104 -0.000426 0.014531 1.811073 1.491764 0.088328 -0.004984 2.141602 0.456427 1.799853 -0.000261 15 H 1.348402 3.821005 13.202343 0.121302 1.191122 0.88066511E+01 0.87497999E+02 1.773919 1.673652 -1.084668 2.365818 0.997262 3.394571 9.191366 0.516854 1.192754 -0.730257 0.021043 -0.017068 0.024224 0.036345 -0.001985 0.010258 -0.008069 -0.011110 -0.001062 -0.014106 -0.000428 0.014535 1.811027 1.902599 -0.325537 0.397753 1.730676 -0.223887 1.799807 -0.000261 16 H -5.009113 10.161543 13.202343 0.121299 1.191231 0.88076811E+01 0.87511261E+02 1.774066 1.673781 -1.084687 2.365807 0.997262 3.394743 9.192152 0.516817 1.192798 -0.730247 -0.025302 -0.009691 0.024222 0.036343 -0.003817 -0.012113 -0.004850 0.008991 -0.001074 -0.014105 -0.000426 0.014530 1.811182 2.055767 0.237248 -0.392823 1.577819 -0.232555 1.799960 -0.000261 17 H -3.660712 12.497043 10.292157 0.121299 1.191227 0.88076506E+01 0.87510915E+02 1.774066 1.673781 -1.084685 2.365808 0.997262 3.394735 9.192139 0.516816 1.192802 -0.730246 -0.004258 0.026757 -0.024222 0.036343 -0.005802 0.001856 -0.012915 0.002116 -0.001074 -0.014104 -0.000425 0.014530 1.811183 1.491844 -0.088335 -0.004986 2.141744 -0.456473 1.799961 -0.000261 18 H -1.348402 3.821005 10.292157 0.121301 1.191154 0.88069464E+01 0.87501769E+02 1.773959 1.673686 -1.084676 2.365814 0.997262 3.394620 9.191578 0.516845 1.192763 -0.730255 -0.021043 -0.017067 -0.024224 0.036344 0.001984 0.010257 0.008066 -0.011107 -0.001065 -0.014104 -0.000426 0.014531 1.811070 1.902644 0.325551 0.397769 1.730716 0.223897 1.799849 -0.000261 19 H 5.009113 10.161543 10.292157 0.121300 1.191122 0.88066552E+01 0.87498112E+02 1.773925 1.673658 -1.084666 2.365818 0.997262 3.394567 9.191380 0.516850 1.192762 -0.730256 0.025303 -0.009690 -0.024224 0.036345 0.003818 -0.012116 0.004850 0.008992 -0.001062 -0.014106 -0.000428 0.014535 1.811034 2.055587 -0.237215 -0.392769 1.577701 0.232522 1.799814 -0.000262 20 H 11.304712 0.742753 10.292157 0.121299 1.191227 0.88076504E+01 0.87510909E+02 1.774066 1.673781 -1.084685 2.365808 0.997262 3.394735 9.192138 0.516816 1.192802 -0.730246 0.004258 -0.026757 -0.024222 0.036343 -0.005802 -0.001856 0.012915 0.002116 -0.001074 -0.014104 -0.000426 0.014530 1.811183 1.491843 -0.088335 0.004986 2.141743 0.456473 1.799961 -0.000261 21 H 8.992402 9.418791 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0.997262 3.394735 9.192137 0.516816 1.192801 -0.730246 0.004258 -0.026757 0.024222 0.036343 -0.005802 0.001856 -0.012915 0.002116 -0.001074 -0.014104 -0.000425 0.014530 1.811182 1.491843 -0.088334 -0.004986 2.141743 -0.456473 1.799960 -0.000261 30 H 8.992402 9.418791 5.370843 0.121302 1.191154 0.88069476E+01 0.87501784E+02 1.773958 1.673686 -1.084677 2.365813 0.997262 3.394620 9.191578 0.516845 1.192763 -0.730255 0.021043 0.017067 0.024224 0.036344 0.001984 0.010257 0.008066 -0.011107 -0.001065 -0.014104 -0.000426 0.014531 1.811069 1.902644 0.325551 0.397768 1.730715 0.223897 1.799849 -0.000261 31 H 2.634887 3.078253 5.370843 0.121300 1.191127 0.88066925E+01 0.87498499E+02 1.773921 1.673655 -1.084667 2.365817 0.997262 3.394580 9.191390 0.516854 1.192752 -0.730258 -0.025303 0.009690 0.024224 0.036345 0.003818 -0.012116 0.004850 0.008992 -0.001062 -0.014106 -0.000428 0.014535 1.811030 2.055582 -0.237214 -0.392768 1.577698 0.232522 1.799810 -0.000262 32 H -3.660712 12.497043 5.370843 0.121299 1.191227 0.88076506E+01 0.87510915E+02 1.774066 1.673781 -1.084685 2.365808 0.997262 3.394735 9.192139 0.516816 1.192802 -0.730246 -0.004258 0.026757 0.024222 0.036343 -0.005802 -0.001856 0.012915 0.002117 -0.001074 -0.014104 -0.000425 0.014530 1.811183 1.491844 -0.088335 0.004986 2.141744 0.456473 1.799961 -0.000261 33 H -1.348402 3.821005 5.370843 0.121301 1.191154 0.88069461E+01 0.87501764E+02 1.773958 1.673686 -1.084677 2.365814 0.997262 3.394620 9.191577 0.516845 1.192763 -0.730255 -0.021043 -0.017067 0.024224 0.036344 0.001984 -0.010257 -0.008066 -0.011107 -0.001065 -0.014104 -0.000426 0.014531 1.811069 1.902644 0.325551 -0.397768 1.730715 -0.223897 1.799848 -0.000261 34 H 5.009113 10.161543 5.370843 0.121300 1.191123 0.88066606E+01 0.87498178E+02 1.773926 1.673659 -1.084667 2.365817 0.997262 3.394568 9.191383 0.516850 1.192762 -0.730256 0.025303 -0.009690 0.024224 0.036345 0.003818 0.012116 -0.004850 0.008992 -0.001062 -0.014106 -0.000428 0.014535 1.811034 2.055587 -0.237215 0.392769 1.577702 -0.232522 1.799814 -0.000262 35 H 2.304666 1.330599 11.747250 0.096386 1.090752 0.76304458E+01 0.72639073E+02 1.625358 1.519258 -0.707485 2.530019 0.999859 3.249893 8.421233 0.567207 1.134343 -0.744611 -0.029742 -0.017172 -0.000000 0.034343 0.006942 0.004527 -0.007842 0.008016 -0.003477 -0.013881 0.005286 0.008595 1.669549 2.054261 0.302433 0.010346 1.705043 -0.017919 1.249343 -0.000166 36 H 7.644000 10.578597 11.747250 0.096387 1.090746 0.76303972E+01 0.72638504E+02 1.625354 1.519254 -0.707485 2.530021 0.999859 3.249881 8.421199 0.567207 1.134345 -0.744610 0.000000 0.034344 0.000000 0.034344 0.000000 -0.009055 0.000000 -0.016032 -0.003477 -0.013881 0.005285 0.008595 1.669545 1.530429 0.000000 -0.020691 2.228867 -0.000000 1.249340 -0.000166 37 H 12.983334 1.330599 11.747250 0.096386 1.090758 0.76305245E+01 0.72640155E+02 1.625379 1.519278 -0.707481 2.530021 0.999859 3.249906 8.421341 0.567195 1.134361 -0.744606 0.029742 -0.017172 0.000000 0.034343 -0.006942 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0.76305230E+01 0.72640133E+02 1.625378 1.519277 -0.707481 2.530021 0.999859 3.249906 8.421339 0.567195 1.134361 -0.744606 -0.029742 0.017172 -0.000000 0.034343 -0.006942 0.004527 0.007842 0.008016 -0.003479 -0.013881 0.005285 0.008596 1.669570 2.054287 -0.302437 0.010346 1.705065 0.017920 1.249357 -0.000166 44 H 2.304666 1.330599 3.915750 0.096386 1.090751 0.76304424E+01 0.72639037E+02 1.625358 1.519258 -0.707485 2.530019 0.999859 3.249892 8.421232 0.567206 1.134344 -0.744611 -0.029742 -0.017172 0.000000 0.034343 0.006942 -0.004527 0.007842 0.008016 -0.003477 -0.013881 0.005286 0.008595 1.669549 2.054262 0.302433 -0.010346 1.705044 0.017919 1.249343 -0.000167 45 H 7.644000 10.578597 3.915750 0.096387 1.090747 0.76304010E+01 0.72638546E+02 1.625354 1.519254 -0.707485 2.530020 0.999859 3.249882 8.421201 0.567207 1.134344 -0.744610 0.000000 0.034343 -0.000000 0.034343 0.000000 0.009054 -0.000000 -0.016032 -0.003477 -0.013881 0.005285 0.008595 1.669545 1.530429 0.000000 0.020691 2.228867 0.000000 1.249340 -0.000167 46 H 12.983334 1.330599 3.915750 0.096386 1.090758 0.76305256E+01 0.72640167E+02 1.625379 1.519278 -0.707481 2.530021 0.999859 3.249906 8.421341 0.567195 1.134361 -0.744606 0.029742 -0.017172 -0.000000 0.034343 -0.006942 -0.004527 -0.007842 0.008016 -0.003479 -0.013881 0.005285 0.008596 1.669571 2.054288 -0.302437 -0.010346 1.705066 -0.017920 1.249358 -0.000167 47 C 5.273596 2.148819 12.582088 0.136212 30.680465 0.36634447E+03 0.82441125E+04 8.679032 6.513593 0.061516 2.056341 0.999436 25.322324 71.003468 0.626713 0.434293 -1.054073 -0.023054 0.037399 -0.045431 0.063199 -0.020839 -0.026798 0.033545 -0.055048 0.047549 -0.047658 -0.015159 0.062818 10.058476 11.680382 0.337584 3.531460 9.193424 -3.609375 9.301622 -0.010606 48 C 4.101006 1.447110 12.607149 -0.139030 29.258452 0.40111194E+03 0.92607566E+04 8.249837 6.705880 0.117666 2.018866 0.999720 28.827410 82.667464 0.631027 0.420414 -1.059533 -0.006328 0.010637 -0.016165 0.020359 -0.013200 -0.020931 0.005928 -0.029737 0.046726 -0.034268 0.004105 0.030163 8.901868 10.400289 0.865153 2.296311 8.954597 -2.453153 7.350718 0.000260 49 C 4.810369 4.656436 10.024320 0.577283 23.351344 0.24909528E+03 0.51461982E+04 7.494793 5.587905 0.066834 2.083436 0.999482 22.155486 61.687780 0.630698 0.470071 -1.022181 -0.002709 0.051495 -0.052418 0.073531 -0.038826 -0.031937 0.095777 -0.027337 0.098181 -0.084493 -0.043406 0.127900 8.697149 8.974557 -0.292708 2.167385 8.578350 -3.974472 8.538540 0.000399 50 C 6.868134 7.598319 12.582088 0.136202 30.680724 0.36634856E+03 0.82442292E+04 8.679087 6.513632 0.061783 2.056425 0.999436 25.322435 71.003937 0.626711 0.434293 -1.054073 0.043914 0.001271 -0.045428 0.063196 -0.013422 0.042441 0.006438 0.063613 0.047543 -0.047659 -0.015149 0.062808 10.058544 9.522842 0.908096 -4.891564 11.351122 -1.253636 9.301668 -0.010602 51 C 6.846731 8.964666 12.607149 -0.139030 29.258634 0.40111476E+03 0.92608446E+04 8.249912 6.705939 0.117652 2.018862 0.999720 28.827432 82.667816 0.631019 0.420418 -1.059529 0.012374 0.000163 -0.016163 0.020357 -0.006275 0.015597 0.015162 0.037728 0.046723 -0.034266 0.004105 0.030161 8.901952 8.566848 0.193482 -3.272668 10.788238 -0.762135 7.350770 0.000261 52 C 9.271408 6.745676 10.024320 0.577275 23.351455 0.24909834E+03 0.51462684E+04 7.494777 5.587917 0.066875 2.083447 0.999482 22.155515 61.687557 0.630702 0.470068 -1.022185 0.045954 -0.023399 -0.052419 0.073533 0.007574 0.098915 -0.020230 0.080910 0.098172 -0.084493 -0.043406 0.127899 8.697105 8.930869 0.317952 -4.525655 8.621958 0.110206 8.538487 0.000400 53 C 10.790270 3.492658 12.582088 0.136209 30.680155 0.36634118E+03 0.82440078E+04 8.678938 6.513540 0.061578 2.056361 0.999436 25.322159 71.002531 0.626720 0.434290 -1.054077 -0.020862 -0.038668 -0.045427 0.063199 0.034258 -0.015655 -0.039983 -0.008569 0.047564 -0.047662 -0.015162 0.062824 10.058349 10.107446 -1.245732 1.360051 10.766135 4.862906 9.301466 -0.010603 54 C 11.984263 2.828020 12.607149 -0.139031 29.258509 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-0.056764 -0.081566 -0.065665 -0.057425 -0.101173 -0.144682 0.059500 0.085181 8.938125 10.275314 -3.473912 -0.535487 9.819499 1.649932 6.719563 0.005101 172 O 1.284956 12.401717 14.193811 -0.552385 37.026595 0.50100417E+03 0.11811482E+05 8.756072 6.843197 0.546071 2.223462 0.998859 27.233823 70.466032 0.741199 0.350516 -1.147938 0.003359 -0.052003 -0.044617 0.068603 -0.027063 0.025199 -0.002712 -0.066334 0.080262 -0.062135 0.020296 0.041840 10.353540 6.377728 -1.841161 -2.130094 12.202066 6.184805 12.480828 -0.005620 173 O 5.994425 5.118505 5.581510 -0.547195 35.128695 0.56709737E+03 0.13812313E+05 8.483828 7.409142 0.284575 2.134565 0.997981 27.867325 73.671347 0.692768 0.363002 -1.136126 0.007745 -0.026791 0.001939 0.027955 0.003515 0.016070 -0.103456 0.127043 -0.101134 -0.144666 0.059495 0.085171 8.938150 12.941989 1.934351 -1.696734 7.152810 0.361197 6.719650 0.005103 174 O 5.190276 7.313663 14.193811 -0.552383 37.028076 0.50102512E+03 0.11812118E+05 8.756366 6.843389 0.546051 2.223455 0.998859 27.234100 70.467547 0.741180 0.350521 -1.147932 0.046715 -0.023092 -0.044616 0.068601 -0.015191 0.014950 0.020465 0.080049 0.080273 -0.062139 0.020294 0.041844 10.353929 12.340926 -1.601492 -6.421553 6.239502 1.247743 12.481358 -0.005616 175 O 9.079543 5.489219 5.581510 -0.547185 35.126425 0.56705587E+03 0.13811022E+05 8.483377 7.408801 0.284549 2.134560 0.997980 27.866771 73.668664 0.692795 0.362996 -1.136134 -0.027069 0.006681 0.001937 0.027949 0.053250 -0.097616 0.037803 -0.069612 -0.101131 -0.144648 0.059483 0.085165 8.937633 6.924605 1.539469 1.161090 13.169017 1.288633 6.719278 0.005102 176 O 11.382680 5.088054 14.193811 -0.552390 37.027830 0.50102276E+03 0.11812042E+05 8.756306 6.843365 0.546054 2.223456 0.998859 27.234068 70.467275 0.741183 0.350520 -1.147934 -0.043356 -0.028913 -0.044616 0.068602 0.042265 0.010246 -0.023181 -0.013718 0.080268 -0.062145 0.020296 0.041849 10.353827 9.151736 3.442674 4.291289 9.428532 4.937273 12.481213 -0.005618 177 O 7.858032 2.632071 5.581510 -0.547199 35.128805 0.56710194E+03 0.13812438E+05 8.483817 7.409153 0.284744 2.134609 0.997981 27.867536 73.671709 0.692771 0.363001 -1.136129 0.019322 0.020100 0.001944 0.027949 -0.056764 0.081566 0.065665 -0.057425 -0.101172 -0.144682 0.059501 0.085181 8.938124 10.275311 -3.473911 0.535487 9.819497 -1.649932 6.719562 0.005101 178 O 6.359044 0.838079 14.193811 -0.552386 37.026597 0.50100419E+03 0.11811482E+05 8.756072 6.843197 0.546071 2.223462 0.998859 27.233823 70.466032 0.741199 0.350516 -1.147938 -0.003359 0.052003 -0.044617 0.068603 -0.027063 -0.025199 0.002712 -0.066334 0.080262 -0.062136 0.020296 0.041840 10.353541 6.377728 -1.841161 2.130094 12.202066 -6.184805 12.480828 -0.005619 179 O 9.293575 5.118505 2.249990 -0.547196 35.128252 0.56708825E+03 0.13812023E+05 8.483729 7.409061 0.284571 2.134563 0.997981 27.867243 73.670731 0.692776 0.363000 -1.136129 -0.007745 -0.026793 -0.001938 0.027957 -0.003515 0.016069 0.103463 0.127037 -0.101141 -0.144672 0.059502 0.085170 8.938045 12.941849 -1.934331 -1.696708 7.152720 -0.361190 6.719565 0.005103 180 O 10.097724 7.313663 9.300689 -0.552385 37.026941 0.50100909E+03 0.11811629E+05 8.756133 6.843237 0.546056 2.223454 0.998859 27.233957 70.466521 0.741196 0.350517 -1.147938 -0.046716 -0.023090 0.044617 0.068602 0.015190 0.014950 -0.020468 0.080046 0.080267 -0.062138 0.020294 0.041843 10.353621 12.340565 1.601444 -6.421312 6.239351 -1.247701 12.480947 -0.005623 181 O 6.208457 5.489219 2.249990 -0.547185 35.127659 0.56708047E+03 0.13811792E+05 8.483645 7.409020 0.284530 2.134553 0.997980 27.867027 73.670161 0.692776 0.363001 -1.136128 0.027070 0.006684 -0.001936 0.027950 -0.053254 -0.097621 -0.037812 -0.069607 -0.101130 -0.144658 0.059491 0.085167 8.937931 6.924832 -1.539548 1.161172 13.169443 -1.288728 6.719516 0.005104 182 O 3.905320 5.088054 9.300689 -0.552382 37.028155 0.50102600E+03 0.11812145E+05 8.756383 6.843396 0.546051 2.223456 0.998859 27.234098 70.467580 0.741179 0.350521 -1.147932 0.043356 -0.028911 0.044616 0.068601 -0.042256 0.010247 0.023180 -0.013714 0.080270 -0.062137 0.020293 0.041844 10.353956 9.151825 -3.442744 4.291370 9.428649 -4.937367 12.481395 -0.005621 183 O 7.429968 2.632071 2.249990 -0.547199 35.127844 0.56708309E+03 0.13811852E+05 8.483612 7.408986 0.284790 2.134625 0.997981 27.867312 73.670566 0.692785 0.362996 -1.136133 -0.019317 0.020100 -0.001945 0.027945 0.056766 0.081549 -0.065660 -0.057419 -0.101163 -0.144665 0.059485 0.085179 8.937891 10.275078 3.473797 0.535447 9.819212 1.649830 6.719384 0.005102 184 O 8.928956 0.838079 9.300689 -0.552382 37.027735 0.50102221E+03 0.11812027E+05 8.756294 6.843363 0.546056 2.223457 0.998859 27.234048 70.467229 0.741183 0.350521 -1.147933 0.003358 0.052006 0.044618 0.068605 0.027070 -0.025197 -0.002717 -0.066341 0.080264 -0.062141 0.020294 0.041846 10.353808 6.377889 1.841203 2.130163 12.202366 6.184981 12.481168 -0.005629 185 O -1.649575 8.121291 2.249990 -0.547195 35.128250 0.56708819E+03 0.13812021E+05 8.483729 7.409060 0.284571 2.134563 0.997981 27.867241 73.670727 0.692776 0.363000 -1.136129 0.007745 0.026793 -0.001938 0.027957 -0.003515 -0.016069 -0.103463 0.127037 -0.101141 -0.144672 0.059502 0.085170 8.938045 12.941849 -1.934331 1.696708 7.152720 0.361190 6.719564 0.005103 186 O -2.453724 5.926133 9.300689 -0.552384 37.026939 0.50100906E+03 0.11811628E+05 8.756133 6.843237 0.546057 2.223454 0.998859 27.233957 70.466519 0.741196 0.350517 -1.147938 0.046716 0.023090 0.044616 0.068601 0.015190 -0.014950 0.020468 0.080046 0.080267 -0.062138 0.020294 0.041843 10.353620 12.340564 1.601444 6.421311 6.239350 1.247701 12.480946 -0.005623 187 O 1.435543 7.750577 2.249990 -0.547185 35.127656 0.56708041E+03 0.13811790E+05 8.483644 7.409020 0.284529 2.134553 0.997980 27.867025 73.670155 0.692776 0.363001 -1.136128 -0.027070 -0.006684 -0.001936 0.027950 -0.053254 0.097621 0.037812 -0.069607 -0.101130 -0.144658 0.059491 0.085167 8.937930 6.924832 -1.539548 -1.161172 13.169443 1.288728 6.719516 0.005103 188 O 3.738680 8.151742 9.300689 -0.552383 37.028154 0.50102598E+03 0.11812145E+05 8.756383 6.843396 0.546051 2.223456 0.998859 27.234097 70.467578 0.741179 0.350521 -1.147932 -0.043356 0.028911 0.044616 0.068601 -0.042256 -0.010247 -0.023180 -0.013714 0.080270 -0.062137 0.020293 0.041844 10.353956 9.151824 -3.442743 -4.291369 9.428649 4.937367 12.481395 -0.005621 189 O 0.214032 10.607725 2.249990 -0.547199 35.127833 0.56708288E+03 0.13811846E+05 8.483610 7.408984 0.284792 2.134625 0.997981 27.867310 73.670552 0.692786 0.362996 -1.136133 0.019317 -0.020100 -0.001945 0.027945 0.056766 -0.081549 0.065660 -0.057419 -0.101163 -0.144665 0.059485 0.085179 8.937888 10.275075 3.473796 -0.535447 9.819208 -1.649829 6.719381 0.005103 190 O -1.284956 12.401717 9.300689 -0.552382 37.027739 0.50102228E+03 0.11812029E+05 8.756295 6.843364 0.546055 2.223456 0.998859 27.234049 70.467234 0.741183 0.350521 -1.147933 -0.003358 -0.052006 0.044618 0.068605 0.027070 0.025197 0.002717 -0.066341 0.080265 -0.062141 0.020294 0.041847 10.353809 6.377890 1.841203 -2.130164 12.202367 -6.184982 12.481169 -0.005629 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 26.016031 The total net atomic charge of the unit cell is 0.000001 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= 69380 The rms potential error without charges in kcal/mol is= 11.30050 The rms potential error with partial charges in kcal/mol is= 0.63036 The RRMSE value at monopole order= 0.05578 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.63949 The RRMSE value at monopole order with cloud penetration is= 0.05659 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 1.36906 The RRMSE value at dipole order= 0.12115 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 1.32126 The RRMSE value at dipole order with cloud penetration= 0.11692 ****************************************************** 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.