48 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 11.382000 0.000000 0.000000 }, { -5.691000 9.857101 0.000000 }, { 0.000000 0.000000 11.734000 }] Np 0.673814 8.836694 8.800500 2.097171 Np 1.624894 4.855214 8.800500 2.097155 Np -2.298709 6.022294 8.800500 2.097168 Np 5.017186 1.020407 2.933500 2.097163 Np 4.066106 5.001887 2.933500 2.097167 Np 7.989709 3.834807 2.933500 2.097161 C 0.351135 9.235118 5.580690 0.501990 C 2.131279 4.935450 5.580690 0.501990 C -2.482414 5.543634 5.580690 0.501989 C 5.339865 0.621983 11.447690 0.501987 C 3.559721 4.921651 11.447690 0.501989 C 8.173414 4.313467 11.447690 0.501990 C 5.339865 0.621983 6.153310 0.501987 C 3.559721 4.921651 6.153310 0.501989 C 8.173414 4.313467 6.153310 0.501990 C 0.351135 9.235118 0.286310 0.501990 C 2.131279 4.935450 0.286310 0.501990 C -2.482414 5.543634 0.286310 0.501989 O 0.868447 8.437678 6.385643 -0.549905 O 5.373442 0.749140 7.411194 -0.540729 O 1.182021 4.886165 6.385643 -0.549903 O 3.653053 4.828994 7.411194 -0.540728 O -2.050467 6.390359 6.385643 -0.549904 O 8.046505 4.278968 7.411194 -0.540729 O 4.822553 1.419423 0.518643 -0.549903 O 0.317558 9.107961 1.544194 -0.540730 O 4.508979 4.970936 0.518643 -0.549905 O 2.037947 5.028107 1.544194 -0.540729 O 7.741467 3.466742 0.518643 -0.549903 O -2.355505 5.578133 1.544194 -0.540727 O 4.822553 1.419423 5.348357 -0.549903 O 0.317558 9.107961 4.322806 -0.540730 O 4.508979 4.970936 5.348357 -0.549905 O 2.037947 5.028107 4.322806 -0.540729 O 7.741467 3.466742 5.348357 -0.549903 O -2.355505 5.578133 4.322806 -0.540727 O 0.868447 8.437678 11.215357 -0.549905 O 5.373442 0.749140 10.189806 -0.540729 O 1.182021 4.886165 11.215357 -0.549903 O 3.653053 4.828994 10.189806 -0.540728 O -2.050467 6.390359 11.215357 -0.549904 O 8.046505 4.278968 10.189806 -0.540729 O -1.022673 8.012837 8.800500 -0.919878 O 1.759657 6.736343 8.800500 -0.919876 O -0.736985 4.965022 8.800500 -0.919877 O 6.713673 1.844264 2.933500 -0.919879 O 3.931343 3.120758 2.933500 -0.919876 O 6.427984 4.892079 2.933500 -0.919876 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 Np 0.673814 8.836694 8.800500 2.097171 194.030925 0.51135336E+04 0.19745726E+06 20.610600 18.082478 2.694254 2.388355 0.999783 117.725732 293.080322 0.661497 0.239787 -1.377432 -0.228416 -0.179852 -0.000000 0.290724 -0.169200 -0.000001 -0.000000 -0.205986 -0.188578 -0.166651 -0.062859 0.229511 23.038096 16.570062 -0.383039 -0.000000 23.797472 0.000000 28.746754 3.173963 2 Np 1.624894 4.855214 8.800500 2.097155 194.035115 0.51136761E+04 0.19746421E+06 20.610911 18.082749 2.694181 2.388332 0.999783 117.726897 293.084604 0.661491 0.239788 -1.377430 -0.041561 0.287763 -0.000000 0.290749 -0.004581 0.000000 0.000000 0.396015 -0.188512 -0.166642 -0.062837 0.229479 23.038441 22.322708 -2.938100 0.000000 18.045441 -0.000000 28.747173 3.173959 3 Np -2.298709 6.022294 8.800500 2.097168 194.033179 0.51136073E+04 0.19746083E+06 20.610749 18.082601 2.694259 2.388357 0.999783 117.726456 293.082671 0.661495 0.239787 -1.377432 0.269953 -0.107864 0.000000 0.290705 0.173738 -0.000000 0.000000 -0.190057 -0.188669 -0.166584 -0.062890 0.229473 23.038269 21.659043 3.321125 -0.000000 18.708781 -0.000000 28.746982 3.173983 4 Np 5.017186 1.020407 2.933500 2.097163 194.033494 0.51136190E+04 0.19746145E+06 20.610814 18.082660 2.694204 2.388340 0.999783 117.726259 293.082595 0.661492 0.239788 -1.377430 0.228419 0.179876 0.000000 0.290742 -0.169188 0.000000 0.000000 -0.205897 -0.188511 -0.166630 -0.062837 0.229467 23.038342 16.570217 -0.383038 -0.000000 23.797705 -0.000000 28.747106 3.173970 5 Np 4.066106 5.001887 2.933500 2.097167 194.030399 0.51135209E+04 0.19745663E+06 20.610554 18.082454 2.694257 2.388355 0.999783 117.725715 293.080086 0.661498 0.239787 -1.377432 0.041555 -0.287751 -0.000000 0.290737 -0.004584 -0.000000 -0.000001 0.396056 -0.188599 -0.166648 -0.062866 0.229514 23.038027 22.322274 -2.938029 -0.000000 18.045152 0.000000 28.746654 3.173973 6 Np 7.989709 3.834807 2.933500 2.097161 194.035597 0.51136873E+04 0.19746492E+06 20.611096 18.082900 2.694163 2.388329 0.999783 117.725750 293.082801 0.661480 0.239791 -1.377424 -0.270009 0.107907 -0.000000 0.290773 0.173803 -0.000000 0.000000 -0.190114 -0.188518 -0.166680 -0.062839 0.229519 23.038666 21.659385 3.321227 -0.000000 18.709092 -0.000000 28.747523 3.173943 7 C 0.351135 9.235118 5.580690 0.501990 24.805728 0.27497545E+03 0.58193895E+04 7.715966 5.839727 0.100198 2.079814 0.999601 23.222899 65.310778 0.622301 0.465074 -1.025552 0.066671 -0.131084 -0.057692 0.157976 0.107404 -0.039132 0.000044 0.082007 -0.284564 -0.110234 -0.056160 0.166394 8.845239 5.235870 -2.253882 0.694468 9.398212 -1.496582 11.901633 0.001134 8 C 2.131279 4.935450 5.580690 0.501990 24.805594 0.27497383E+03 0.58193433E+04 7.715924 5.839700 0.100219 2.079821 0.999601 23.222808 65.310330 0.622304 0.465073 -1.025553 -0.146858 0.007804 -0.057692 0.157976 -0.018192 0.019604 0.033866 -0.227036 -0.284565 -0.110234 -0.056162 0.166396 8.845186 10.309479 -0.675399 -1.643311 4.324516 0.146862 11.901563 0.001134 9 C -2.482414 5.543634 5.580690 0.501989 24.805736 0.27497552E+03 0.58193914E+04 7.715969 5.839729 0.100208 2.079817 0.999601 23.222898 65.310777 0.622300 0.465075 -1.025552 0.080188 0.123280 -0.057692 0.157976 -0.089212 0.019528 -0.033911 0.145026 -0.284563 -0.110233 -0.056161 0.166394 8.845242 6.405707 2.929287 0.948850 8.228376 1.349730 11.901644 0.001134 10 C 5.339865 0.621983 11.447690 0.501987 24.805774 0.27497605E+03 0.58194061E+04 7.715977 5.839734 0.100198 2.079813 0.999601 23.222933 65.310918 0.622300 0.465075 -1.025552 -0.066671 0.131084 -0.057692 0.157976 0.107404 0.039133 -0.000044 0.082006 -0.284562 -0.110233 -0.056160 0.166394 8.845253 5.235877 -2.253885 -0.694469 9.398225 1.496585 11.901655 0.001134 11 C 3.559721 4.921651 11.447690 0.501989 24.805625 0.27497422E+03 0.58193540E+04 7.715932 5.839706 0.100215 2.079820 0.999601 23.222829 65.310416 0.622303 0.465073 -1.025553 0.146858 -0.007804 -0.057692 0.157976 -0.018192 -0.019604 -0.033866 -0.227036 -0.284566 -0.110234 -0.056162 0.166396 8.845196 10.309493 -0.675401 1.643316 4.324520 -0.146863 11.901574 0.001134 12 C 8.173414 4.313467 11.447690 0.501990 24.805736 0.27497552E+03 0.58193911E+04 7.715967 5.839727 0.100208 2.079817 0.999601 23.222898 65.310765 0.622301 0.465074 -1.025552 -0.080187 -0.123280 -0.057692 0.157976 -0.089212 -0.019528 0.033911 0.145027 -0.284563 -0.110233 -0.056162 0.166395 8.845240 6.405705 2.929286 -0.948849 8.228374 -1.349729 11.901641 0.001134 13 C 5.339865 0.621983 6.153310 0.501987 24.805771 0.27497601E+03 0.58194049E+04 7.715977 5.839734 0.100198 2.079813 0.999601 23.222931 65.310911 0.622300 0.465075 -1.025552 -0.066671 0.131084 0.057692 0.157976 0.107404 -0.039133 0.000044 0.082006 -0.284562 -0.110233 -0.056160 0.166394 8.845252 5.235877 -2.253885 0.694469 9.398224 -1.496585 11.901655 0.001134 14 C 3.559721 4.921651 6.153310 0.501989 24.805621 0.27497416E+03 0.58193524E+04 7.715931 5.839705 0.100215 2.079820 0.999601 23.222826 65.310405 0.622303 0.465073 -1.025553 0.146858 -0.007804 0.057692 0.157976 -0.018192 0.019604 0.033866 -0.227036 -0.284566 -0.110234 -0.056162 0.166396 8.845195 10.309492 -0.675401 -1.643316 4.324519 0.146863 11.901573 0.001134 15 C 8.173414 4.313467 6.153310 0.501990 24.805732 0.27497547E+03 0.58193898E+04 7.715967 5.839727 0.100208 2.079817 0.999601 23.222895 65.310757 0.622301 0.465074 -1.025552 -0.080187 -0.123280 0.057692 0.157976 -0.089212 0.019528 -0.033911 0.145027 -0.284563 -0.110233 -0.056162 0.166395 8.845240 6.405705 2.929286 0.948849 8.228374 1.349729 11.901641 0.001134 16 C 0.351135 9.235118 0.286310 0.501990 24.805724 0.27497541E+03 0.58193885E+04 7.715966 5.839726 0.100198 2.079814 0.999601 23.222897 65.310772 0.622301 0.465074 -1.025552 0.066671 -0.131084 0.057692 0.157976 0.107404 0.039132 -0.000044 0.082007 -0.284564 -0.110234 -0.056160 0.166394 8.845238 5.235870 -2.253882 -0.694468 9.398211 1.496582 11.901633 0.001134 17 C 2.131279 4.935450 0.286310 0.501990 24.805591 0.27497379E+03 0.58193421E+04 7.715923 5.839700 0.100219 2.079821 0.999601 23.222806 65.310321 0.622304 0.465073 -1.025553 -0.146858 0.007804 0.057692 0.157976 -0.018192 -0.019604 -0.033866 -0.227036 -0.284565 -0.110234 -0.056162 0.166396 8.845185 10.309478 -0.675399 1.643310 4.324515 -0.146862 11.901562 0.001134 18 C -2.482414 5.543634 0.286310 0.501989 24.805734 0.27497549E+03 0.58193907E+04 7.715968 5.839728 0.100209 2.079817 0.999601 23.222897 65.310774 0.622300 0.465075 -1.025552 0.080188 0.123280 0.057692 0.157976 -0.089212 -0.019528 0.033911 0.145026 -0.284563 -0.110233 -0.056161 0.166394 8.845242 6.405706 2.929287 -0.948850 8.228376 -1.349730 11.901644 0.001134 19 O 0.868447 8.437678 6.385643 -0.549905 37.527050 0.54240788E+03 0.13130837E+05 9.070474 7.353980 0.274183 2.131302 0.997387 28.134961 75.384817 0.676690 0.373895 -1.122085 -0.030429 -0.046612 -0.113041 0.126003 0.026658 0.005111 -0.057501 0.027342 0.021585 -0.071006 0.013425 0.057581 10.361123 6.924446 -2.688800 2.044394 11.522274 -4.756130 12.636650 -0.020133 20 O 5.373442 0.749140 7.411194 -0.540729 37.537519 0.53442239E+03 0.12850052E+05 8.993973 7.235217 0.417740 2.181130 0.998519 27.720663 73.283232 0.693483 0.367324 -1.130542 -0.062622 0.078775 -0.044259 0.109936 0.073406 0.001442 -0.026939 -0.000008 0.159734 -0.102648 0.032885 0.069763 10.255908 5.459085 -0.403172 0.308682 7.819925 -1.136609 17.488714 -0.015894 21 O 1.182021 4.886165 6.385643 -0.549903 37.526976 0.54240666E+03 0.13130800E+05 9.070460 7.353972 0.274186 2.131304 0.997387 28.134935 75.384722 0.676690 0.373895 -1.122085 -0.025151 0.049658 -0.113040 0.126002 -0.001492 -0.052353 0.024325 -0.059848 0.021585 -0.071007 0.013424 0.057583 10.361103 12.701354 -0.646516 -5.141110 5.745326 0.607566 12.636629 -0.020134 22 O 3.653053 4.828994 7.411194 -0.540728 37.537189 0.53441731E+03 0.12849895E+05 8.993905 7.235172 0.417752 2.181135 0.998519 27.720593 73.282866 0.693487 0.367323 -1.130543 0.099531 0.014842 -0.044261 0.109935 -0.036708 -0.024051 0.012220 -0.127148 0.159728 -0.102652 0.032889 0.069762 10.255820 7.578820 -0.820680 -1.138667 5.700100 0.300972 17.488540 -0.015893 23 O -2.050467 6.390359 6.385643 -0.549904 37.527083 0.54240831E+03 0.13130850E+05 9.070480 7.353984 0.274202 2.131309 0.997387 28.134958 75.384823 0.676689 0.373896 -1.122085 0.055582 -0.003047 -0.113040 0.126003 -0.025169 0.047242 0.033177 0.032504 0.021583 -0.071007 0.013425 0.057581 10.361132 8.044250 3.335321 3.096734 10.402481 4.148567 12.636664 -0.020131 24 O 8.046505 4.278968 7.411194 -0.540729 37.537397 0.53442042E+03 0.12849991E+05 8.993944 7.235196 0.417765 2.181138 0.998519 27.720654 73.283125 0.693486 0.367324 -1.130543 -0.036911 -0.093617 -0.044260 0.109934 -0.036704 0.022608 0.014718 0.127153 0.159729 -0.102652 0.032889 0.069763 10.255872 6.880535 1.223856 0.829990 6.398434 0.835636 17.488646 -0.015892 25 O 4.822553 1.419423 0.518643 -0.549903 37.527129 0.54240919E+03 0.13130879E+05 9.070492 7.353993 0.274179 2.131302 0.997387 28.134967 75.384894 0.676688 0.373896 -1.122085 0.030430 0.046611 -0.113040 0.126002 0.026658 -0.005111 0.057501 0.027342 0.021588 -0.071006 0.013425 0.057582 10.361145 6.924458 -2.688805 -2.044397 11.522295 4.756139 12.636683 -0.020133 26 O 0.317558 9.107961 1.544194 -0.540730 37.537497 0.53442221E+03 0.12850046E+05 8.993963 7.235211 0.417749 2.181133 0.998519 27.720685 73.283264 0.693484 0.367324 -1.130543 0.062622 -0.078776 -0.044260 0.109936 0.073408 -0.001441 0.026938 -0.000008 0.159731 -0.102649 0.032887 0.069763 10.255894 5.459080 -0.403171 -0.308682 7.819916 1.136606 17.488687 -0.015896 27 O 4.508979 4.970936 0.518643 -0.549905 37.526998 0.54240704E+03 0.13130810E+05 9.070458 7.353970 0.274185 2.131302 0.997387 28.134977 75.384819 0.676691 0.373895 -1.122086 0.025151 -0.049659 -0.113041 0.126003 -0.001492 0.052353 -0.024324 -0.059849 0.021583 -0.071008 0.013425 0.057583 10.361101 12.701355 -0.646517 5.141111 5.745326 -0.607565 12.636623 -0.020130 28 O 2.037947 5.028107 1.544194 -0.540729 37.537134 0.53441642E+03 0.12849868E+05 8.993896 7.235165 0.417746 2.181133 0.998519 27.720578 73.282796 0.693488 0.367323 -1.130543 -0.099532 -0.014843 -0.044260 0.109935 -0.036707 0.024051 -0.012220 -0.127147 0.159729 -0.102652 0.032889 0.069763 10.255809 7.578807 -0.820677 1.138659 5.700095 -0.300969 17.488524 -0.015893 29 O 7.741467 3.466742 0.518643 -0.549903 37.527024 0.54240719E+03 0.13130816E+05 9.070468 7.353974 0.274189 2.131305 0.997387 28.134935 75.384725 0.676690 0.373895 -1.122085 -0.055581 0.003048 -0.113040 0.126002 -0.025170 -0.047243 -0.033177 0.032505 0.021584 -0.071008 0.013425 0.057583 10.361117 8.044239 3.335315 -3.096726 10.402465 -4.148561 12.636648 -0.020134 30 O -2.355505 5.578133 1.544194 -0.540727 37.537305 0.53441876E+03 0.12849942E+05 8.993935 7.235189 0.417747 2.181134 0.998519 27.720594 73.282958 0.693485 0.367324 -1.130543 0.036912 0.093618 -0.044261 0.109936 -0.036701 -0.022609 -0.014718 0.127152 0.159729 -0.102650 0.032887 0.069764 10.255861 6.880525 1.223854 -0.829988 6.398429 -0.835637 17.488628 -0.015896 31 O 4.822553 1.419423 5.348357 -0.549903 37.527132 0.54240924E+03 0.13130880E+05 9.070493 7.353994 0.274179 2.131302 0.997387 28.134967 75.384896 0.676688 0.373896 -1.122085 0.030430 0.046611 0.113040 0.126002 0.026658 0.005111 -0.057501 0.027342 0.021588 -0.071006 0.013424 0.057582 10.361146 6.924459 -2.688805 2.044397 11.522295 -4.756140 12.636684 -0.020133 32 O 0.317558 9.107961 4.322806 -0.540730 37.537497 0.53442221E+03 0.12850046E+05 8.993963 7.235211 0.417749 2.181132 0.998519 27.720685 73.283264 0.693484 0.367324 -1.130543 0.062622 -0.078776 0.044260 0.109936 0.073408 0.001441 -0.026938 -0.000008 0.159731 -0.102649 0.032887 0.069763 10.255894 5.459080 -0.403171 0.308682 7.819916 -1.136606 17.488687 -0.015896 33 O 4.508979 4.970936 5.348357 -0.549905 37.527001 0.54240711E+03 0.13130812E+05 9.070458 7.353970 0.274185 2.131302 0.997387 28.134979 75.384825 0.676691 0.373895 -1.122086 0.025151 -0.049659 0.113041 0.126003 -0.001492 -0.052353 0.024324 -0.059849 0.021583 -0.071008 0.013425 0.057583 10.361102 12.701355 -0.646517 -5.141111 5.745326 0.607565 12.636624 -0.020130 34 O 2.037947 5.028107 4.322806 -0.540729 37.537140 0.53441651E+03 0.12849871E+05 8.993897 7.235166 0.417746 2.181133 0.998519 27.720579 73.282803 0.693488 0.367323 -1.130543 -0.099532 -0.014843 0.044260 0.109935 -0.036708 -0.024051 0.012220 -0.127147 0.159730 -0.102652 0.032889 0.069763 10.255810 7.578808 -0.820678 -1.138659 5.700096 0.300970 17.488527 -0.015893 35 O 7.741467 3.466742 5.348357 -0.549903 37.527016 0.54240706E+03 0.13130811E+05 9.070466 7.353973 0.274190 2.131305 0.997387 28.134934 75.384716 0.676690 0.373895 -1.122085 -0.055581 0.003047 0.113040 0.126002 -0.025170 0.047243 0.033177 0.032505 0.021584 -0.071008 0.013425 0.057583 10.361115 8.044237 3.335314 3.096726 10.402463 4.148560 12.636645 -0.020135 36 O -2.355505 5.578133 4.322806 -0.540727 37.537303 0.53441871E+03 0.12849940E+05 8.993934 7.235188 0.417747 2.181134 0.998519 27.720593 73.282954 0.693485 0.367324 -1.130543 0.036912 0.093618 0.044261 0.109936 -0.036701 0.022609 0.014718 0.127152 0.159730 -0.102650 0.032887 0.069764 10.255860 6.880524 1.223853 0.829988 6.398429 0.835637 17.488627 -0.015896 37 O 0.868447 8.437678 11.215357 -0.549905 37.527051 0.54240792E+03 0.13130838E+05 9.070474 7.353980 0.274183 2.131302 0.997387 28.134962 75.384820 0.676690 0.373895 -1.122085 -0.030429 -0.046612 0.113041 0.126003 0.026658 -0.005111 0.057501 0.027342 0.021585 -0.071006 0.013425 0.057581 10.361123 6.924446 -2.688800 -2.044394 11.522274 4.756130 12.636650 -0.020133 38 O 5.373442 0.749140 10.189806 -0.540729 37.537519 0.53442239E+03 0.12850052E+05 8.993974 7.235217 0.417740 2.181130 0.998519 27.720662 73.283231 0.693483 0.367324 -1.130542 -0.062622 0.078775 0.044259 0.109936 0.073406 -0.001442 0.026939 -0.000008 0.159734 -0.102648 0.032885 0.069763 10.255908 5.459085 -0.403172 -0.308682 7.819925 1.136610 17.488714 -0.015894 39 O 1.182021 4.886165 11.215357 -0.549903 37.526982 0.54240677E+03 0.13130803E+05 9.070461 7.353973 0.274186 2.131304 0.997387 28.134937 75.384730 0.676690 0.373895 -1.122085 -0.025151 0.049658 0.113040 0.126002 -0.001491 0.052353 -0.024325 -0.059848 0.021585 -0.071007 0.013424 0.057583 10.361104 12.701356 -0.646517 5.141110 5.745327 -0.607566 12.636630 -0.020134 40 O 3.653053 4.828994 10.189806 -0.540728 37.537194 0.53441739E+03 0.12849898E+05 8.993906 7.235173 0.417751 2.181135 0.998519 27.720594 73.282872 0.693487 0.367323 -1.130543 0.099531 0.014842 0.044261 0.109935 -0.036708 0.024051 -0.012220 -0.127148 0.159728 -0.102652 0.032889 0.069762 10.255821 7.578821 -0.820680 1.138667 5.700101 -0.300972 17.488542 -0.015893 41 O -2.050467 6.390359 11.215357 -0.549904 37.527089 0.54240841E+03 0.13130853E+05 9.070482 7.353985 0.274202 2.131309 0.997387 28.134958 75.384828 0.676689 0.373896 -1.122085 0.055582 -0.003047 0.113040 0.126003 -0.025169 -0.047241 -0.033177 0.032504 0.021583 -0.071007 0.013425 0.057581 10.361134 8.044252 3.335322 -3.096735 10.402483 -4.148568 12.636666 -0.020131 42 O 8.046505 4.278968 10.189806 -0.540729 37.537399 0.53442045E+03 0.12849992E+05 8.993945 7.235197 0.417765 2.181138 0.998519 27.720654 73.283127 0.693486 0.367324 -1.130543 -0.036911 -0.093617 0.044260 0.109934 -0.036704 -0.022608 -0.014718 0.127153 0.159729 -0.102652 0.032889 0.069763 10.255873 6.880536 1.223856 -0.829990 6.398435 -0.835636 17.488647 -0.015892 43 O -1.022673 8.012837 8.800500 -0.919878 54.857962 0.11525448E+04 0.33570370E+05 11.772500 10.808655 -0.160238 1.897841 0.997710 35.879658 104.267425 0.553211 0.380117 -1.121335 -0.093487 0.026069 -0.000000 0.097053 -0.038415 0.000000 0.000000 -0.064601 0.145218 -0.074393 0.025987 0.048406 12.682636 12.072089 4.825634 -0.000000 15.454078 -0.000000 10.521741 -0.104146 44 O 1.759657 6.736343 8.800500 -0.919876 54.857534 0.11525343E+04 0.33569988E+05 11.772436 10.808604 -0.160255 1.897837 0.997710 35.879562 104.267033 0.553213 0.380116 -1.121335 0.069319 0.067926 -0.000000 0.097052 -0.008765 0.000000 0.000000 0.098841 0.145217 -0.074394 0.025989 0.048406 12.682560 10.429405 -3.877224 0.000000 17.096590 -0.000000 10.521685 -0.104147 45 O -0.736985 4.965022 8.800500 -0.919877 54.857683 0.11525377E+04 0.33570104E+05 11.772438 10.808604 -0.160245 1.897838 0.997710 35.879650 104.267232 0.553214 0.380115 -1.121336 0.024166 -0.093996 -0.000000 0.097053 0.047182 -0.000000 0.000000 -0.034243 0.145209 -0.074394 0.025991 0.048403 12.682564 18.787580 -0.948369 -0.000000 8.738427 0.000000 10.521686 -0.104149 46 O 6.713673 1.844264 2.933500 -0.919879 54.857653 0.11525363E+04 0.33570056E+05 11.772441 10.808602 -0.160242 1.897840 0.997710 35.879596 104.267075 0.553214 0.380116 -1.121335 0.093482 -0.026068 0.000000 0.097049 -0.038416 0.000000 0.000000 -0.064604 0.145207 -0.074393 0.025990 0.048402 12.682571 12.072033 4.825609 -0.000000 15.453991 -0.000000 10.521690 -0.104145 47 O 3.931343 3.120758 2.933500 -0.919876 54.857248 0.11525262E+04 0.33569682E+05 11.772376 10.808550 -0.160230 1.897845 0.997710 35.879502 104.266627 0.553215 0.380115 -1.121336 -0.069319 -0.067927 0.000000 0.097052 -0.008762 0.000000 0.000000 0.098840 0.145213 -0.074393 0.025989 0.048404 12.682494 10.429349 -3.877198 -0.000000 17.096501 0.000000 10.521634 -0.104152 48 O 6.427984 4.892079 2.933500 -0.919876 54.856892 0.11525177E+04 0.33569370E+05 11.772310 10.808498 -0.160260 1.897837 0.997710 35.879463 104.266378 0.553218 0.380114 -1.121337 -0.024167 0.093992 -0.000000 0.097049 0.047181 -0.000000 -0.000000 -0.034236 0.145203 -0.074391 0.025990 0.048401 12.682417 18.787326 -0.948351 -0.000000 8.738341 0.000000 10.521584 -0.104146 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 18.000195 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= 111482 The rms potential error without charges in kcal/mol is= 5.13289 The rms potential error with partial charges in kcal/mol is= 1.79933 The RRMSE value at monopole order= 0.35055 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.78191 The RRMSE value at monopole order with cloud penetration is= 0.34716 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.79737 The RRMSE value at dipole order= 0.15535 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.78156 The RRMSE value at dipole order with cloud penetration= 0.15226 ****************************************************** 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.