60 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 9.489100 0.000000 0.000000 }, { 0.000000 9.546100 0.000000 }, { 0.000000 0.000000 10.984200 }] Eu 1.725972 1.844593 2.027464 1.432054 Eu 3.018578 7.701507 7.519564 1.432052 Eu 7.763128 6.617643 3.464636 1.432059 Eu 6.470522 2.928457 8.956736 1.432053 H 6.865364 1.793712 1.510328 0.084475 H 7.821865 3.281949 0.407514 0.626188 H 6.422223 2.729230 3.494074 0.092067 H 5.504627 4.352067 3.490779 0.375141 H 7.368286 7.752388 7.002427 0.084474 H 6.411785 6.264151 5.899614 0.626188 H 7.811427 6.816870 8.986174 0.092066 H 8.729023 5.194033 8.982879 0.375140 H 2.623736 6.566762 3.981772 0.084474 H 1.667235 8.054999 5.084586 0.626188 H 3.066877 7.502280 1.998026 0.092066 H 3.984473 9.125117 2.001321 0.375140 H 2.120814 2.979338 9.473873 0.084474 H 3.077315 1.491101 10.576686 0.626188 H 1.677673 2.043820 7.490126 0.092065 H 0.760077 0.420983 7.493421 0.375140 C 5.108931 2.490577 1.132471 0.609239 C 6.610107 2.635678 1.498245 0.085474 C 6.812225 3.217036 2.878959 0.018154 C 8.313401 3.231355 3.216174 0.598689 C 9.124719 7.055523 6.624571 0.609239 C 7.623543 6.910422 6.990345 0.085475 C 7.421425 6.329064 8.371059 0.018155 C 5.920249 6.314745 8.708274 0.598688 C 4.380169 7.263627 4.359629 0.609239 C 2.878993 7.408728 3.993855 0.085475 C 2.676875 7.990086 2.613141 0.018155 C 1.175699 8.004405 2.275926 0.598688 C 0.364381 2.282473 9.851729 0.609239 C 1.865557 2.137372 9.485955 0.085475 C 2.067675 1.556014 8.105241 0.018154 C 3.568851 1.541695 7.768026 0.598688 O 4.289073 2.314929 2.049652 -0.648229 O 4.847032 2.495351 10.887539 -0.617054 O 7.262957 3.395548 0.488797 -0.863125 O 6.264704 4.521033 2.989899 -0.509423 O 8.920703 2.137372 3.132694 -0.651563 O 8.828659 4.318656 3.592932 -0.632083 O 0.455477 7.231171 7.541752 -0.648228 O 9.386618 7.050749 5.395439 -0.617055 O 6.970693 6.150552 5.980897 -0.863126 O 7.968946 5.025067 8.481999 -0.509424 O 5.312947 7.408728 8.624794 -0.651563 O 5.404991 5.227444 9.085032 -0.632083 O 5.200027 7.087979 3.442448 -0.648230 O 4.642068 7.268401 5.588761 -0.617054 O 2.226143 8.168598 5.003303 -0.863125 O 3.224396 9.294083 2.502201 -0.509423 O 0.568397 6.910422 2.359406 -0.651564 O 0.660441 9.091706 1.899168 -0.632082 O 9.033623 2.458121 8.934548 -0.648230 O 0.102482 2.277699 0.096661 -0.617056 O 2.518407 1.377502 10.495403 -0.863126 O 1.520154 0.252017 7.994301 -0.509423 O 4.176153 2.635678 7.851506 -0.651565 O 4.084109 0.454394 7.391268 -0.632084 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 1.725972 1.844593 2.027464 1.432054 171.145358 0.51094355E+04 0.20060037E+06 21.532349 20.527354 0.693947 1.916618 0.998289 91.036068 241.411172 0.504456 0.309260 -1.271018 -0.037942 0.003078 0.043260 0.057624 0.069048 0.084034 -0.015327 -0.200355 0.202542 -0.184050 0.081415 0.102635 22.328745 25.384051 -2.202776 -1.128954 21.173075 -1.258609 20.429110 -0.000027 2 Eu 3.018578 7.701507 7.519564 1.432052 171.145511 0.51094413E+04 0.20060067E+06 21.532365 20.527369 0.693944 1.916617 0.998289 91.036084 241.411273 0.504455 0.309260 -1.271018 0.037941 -0.003075 0.043262 0.057624 0.069047 -0.084034 0.015327 -0.200356 0.202548 -0.184051 0.081416 0.102635 22.328764 25.384074 -2.202776 1.128960 21.173099 1.258609 20.429119 -0.000028 3 Eu 7.763128 6.617643 3.464636 1.432059 171.144896 0.51094172E+04 0.20059946E+06 21.532301 20.527309 0.693954 1.916620 0.998289 91.036003 241.410833 0.504457 0.309260 -1.271018 0.037941 0.003077 -0.043260 0.057623 -0.069048 0.084034 0.015326 -0.200357 0.202543 -0.184051 0.081415 0.102635 22.328695 25.383991 2.202768 -1.128951 21.173030 1.258606 20.429065 -0.000026 4 Eu 6.470522 2.928457 8.956736 1.432053 171.145368 0.51094353E+04 0.20060037E+06 21.532352 20.527356 0.693944 1.916618 0.998289 91.036049 241.411134 0.504456 0.309260 -1.271018 -0.037943 -0.003077 -0.043260 0.057625 -0.069047 -0.084034 -0.015327 -0.200356 0.202542 -0.184050 0.081416 0.102634 22.328751 25.384061 2.202777 1.128960 21.173084 -1.258608 20.429107 -0.000025 5 H 6.865364 1.793712 1.510328 0.084475 1.030174 0.80249765E+01 0.78620781E+02 1.674669 1.646907 -0.763822 2.511879 0.999515 3.447127 9.551354 0.493272 1.267435 -0.712663 0.013788 -0.043672 0.002603 0.045870 0.003898 -0.010617 -0.001137 -0.025158 0.005242 -0.019194 0.005930 0.013263 1.684177 1.597848 -0.159055 0.027152 2.004179 0.019834 1.450505 -0.000012 6 H 7.821865 3.281949 0.407514 0.626188 0.121585 0.50722085E+00 0.26275783E+01 0.498367 0.494839 -1.691893 2.459272 0.999947 1.255827 3.009880 0.653110 1.810344 -0.618157 -0.000860 0.003197 0.002631 0.004229 0.004609 -0.003981 -0.006379 0.002168 0.005187 -0.007101 -0.003036 0.010137 0.501286 0.546558 -0.005279 -0.039264 0.466205 -0.006327 0.491094 0.000000 7 H 6.422223 2.729230 3.494074 0.092067 0.980883 0.74933310E+01 0.71871916E+02 1.595516 1.572207 -0.747194 2.525663 0.999744 3.310224 8.955469 0.516233 1.237018 -0.719927 -0.018413 -0.021951 0.034773 0.045057 -0.005253 -0.008157 -0.002563 -0.021564 0.029824 -0.019439 0.006950 0.012489 1.601263 1.529630 0.130131 -0.158251 1.574813 -0.207976 1.699346 -0.000016 8 H 5.504627 4.352067 3.490779 0.375141 0.616908 0.42129528E+01 0.35861678E+02 1.302582 1.286826 -1.189518 2.462528 0.999624 2.446624 6.757247 0.488178 1.473955 -0.672326 -0.032011 -0.009845 0.023855 0.041118 -0.005630 -0.018385 -0.004984 0.004886 -0.008360 -0.020939 0.001667 0.019272 1.307892 1.466023 -0.102596 -0.208460 1.235004 0.094899 1.222650 -0.000012 9 H 7.368286 7.752388 7.002427 0.084474 1.030176 0.80249964E+01 0.78621027E+02 1.674671 1.646909 -0.763823 2.511878 0.999515 3.447132 9.551372 0.493272 1.267435 -0.712663 -0.013788 0.043672 0.002603 0.045870 0.003898 0.010618 0.001137 -0.025158 0.005242 -0.019194 0.005930 0.013263 1.684180 1.597851 -0.159055 -0.027152 2.004182 -0.019834 1.450506 -0.000013 10 H 6.411785 6.264151 5.899614 0.626188 0.121585 0.50722116E+00 0.26275800E+01 0.498367 0.494838 -1.691894 2.459272 0.999947 1.255827 3.009879 0.653110 1.810343 -0.618157 0.000860 -0.003197 0.002631 0.004229 0.004609 0.003981 0.006379 0.002168 0.005187 -0.007101 -0.003036 0.010137 0.501286 0.546558 -0.005279 0.039264 0.466205 0.006327 0.491094 0.000000 11 H 7.811427 6.816870 8.986174 0.092066 0.980885 0.74933530E+01 0.71872165E+02 1.595517 1.572208 -0.747195 2.525662 0.999744 3.310228 8.955476 0.516234 1.237016 -0.719928 0.018413 0.021951 0.034773 0.045057 -0.005253 0.008157 0.002563 -0.021564 0.029824 -0.019439 0.006950 0.012489 1.601264 1.529631 0.130131 0.158252 1.574814 0.207977 1.699348 -0.000017 12 H 8.729023 5.194033 8.982879 0.375140 0.616910 0.42129699E+01 0.35861863E+02 1.302585 1.286829 -1.189520 2.462526 0.999624 2.446629 6.757266 0.488177 1.473955 -0.672326 0.032011 0.009845 0.023855 0.041118 -0.005630 0.018385 0.004983 0.004886 -0.008360 -0.020939 0.001667 0.019272 1.307895 1.466026 -0.102597 0.208461 1.235007 -0.094900 1.222652 -0.000011 13 H 2.623736 6.566762 3.981772 0.084474 1.030178 0.80250218E+01 0.78621339E+02 1.674674 1.646912 -0.763822 2.511878 0.999515 3.447137 9.551390 0.493272 1.267435 -0.712663 -0.013788 -0.043671 -0.002603 0.045870 -0.003898 -0.010617 0.001137 -0.025158 0.005243 -0.019194 0.005930 0.013263 1.684182 1.597853 0.159055 0.027152 2.004186 -0.019834 1.450509 -0.000013 14 H 1.667235 8.054999 5.084586 0.626188 0.121585 0.50722111E+00 0.26275797E+01 0.498367 0.494838 -1.691893 2.459272 0.999947 1.255827 3.009879 0.653111 1.810343 -0.618157 0.000860 0.003197 -0.002631 0.004229 -0.004609 -0.003981 0.006379 0.002168 0.005187 -0.007101 -0.003036 0.010137 0.501286 0.546558 0.005279 -0.039264 0.466205 0.006327 0.491094 0.000000 15 H 3.066877 7.502280 1.998026 0.092066 0.980883 0.74933356E+01 0.71871977E+02 1.595517 1.572209 -0.747195 2.525663 0.999744 3.310225 8.955475 0.516232 1.237019 -0.719927 0.018413 -0.021951 -0.034773 0.045057 0.005253 -0.008157 0.002563 -0.021564 0.029825 -0.019439 0.006950 0.012489 1.601264 1.529631 -0.130131 -0.158252 1.574814 0.207977 1.699348 -0.000016 16 H 3.984473 9.125117 2.001321 0.375140 0.616907 0.42129447E+01 0.35861594E+02 1.302582 1.286825 -1.189519 2.462527 0.999624 2.446621 6.757239 0.488177 1.473957 -0.672326 0.032011 -0.009845 -0.023855 0.041118 0.005630 -0.018385 0.004983 0.004886 -0.008360 -0.020939 0.001667 0.019272 1.307892 1.466022 0.102596 -0.208460 1.235003 -0.094899 1.222649 -0.000011 17 H 2.120814 2.979338 9.473873 0.084474 1.030178 0.80250241E+01 0.78621371E+02 1.674674 1.646912 -0.763822 2.511878 0.999515 3.447138 9.551395 0.493271 1.267435 -0.712663 0.013788 0.043671 -0.002603 0.045870 -0.003898 0.010617 -0.001138 -0.025158 0.005242 -0.019194 0.005930 0.013263 1.684183 1.597854 0.159055 -0.027152 2.004186 0.019834 1.450509 -0.000012 18 H 3.077315 1.491101 10.576686 0.626188 0.121585 0.50722082E+00 0.26275781E+01 0.498367 0.494839 -1.691894 2.459272 0.999947 1.255827 3.009880 0.653110 1.810344 -0.618157 -0.000860 -0.003197 -0.002631 0.004229 -0.004609 0.003981 -0.006379 0.002168 0.005187 -0.007101 -0.003036 0.010137 0.501286 0.546558 0.005279 0.039264 0.466205 -0.006327 0.491094 0.000000 19 H 1.677673 2.043820 7.490126 0.092065 0.980886 0.74933688E+01 0.71872367E+02 1.595520 1.572211 -0.747197 2.525661 0.999744 3.310232 8.955495 0.516233 1.237018 -0.719927 -0.018413 0.021951 -0.034773 0.045056 0.005254 0.008157 -0.002563 -0.021564 0.029825 -0.019439 0.006950 0.012489 1.601267 1.529634 -0.130132 0.158252 1.574817 -0.207977 1.699351 -0.000017 20 H 0.760077 0.420983 7.493421 0.375140 0.616908 0.42129499E+01 0.35861654E+02 1.302583 1.286827 -1.189521 2.462526 0.999624 2.446623 6.757248 0.488177 1.473958 -0.672326 -0.032011 0.009845 -0.023855 0.041118 0.005630 0.018385 -0.004983 0.004886 -0.008360 -0.020939 0.001667 0.019272 1.307893 1.466024 0.102596 0.208460 1.235004 0.094899 1.222650 -0.000011 21 C 5.108931 2.490577 1.132471 0.609239 21.526801 0.24735670E+03 0.50915870E+04 7.082708 5.571046 0.040420 2.078889 0.999522 21.791275 60.185254 0.632405 0.470523 -1.023893 -0.071884 0.004233 -0.016111 0.073789 -0.022384 0.010285 -0.014866 -0.182610 -0.182060 -0.071299 -0.054428 0.125727 7.918220 10.152301 1.568127 0.400655 4.229543 -0.165535 9.372816 -0.000009 22 C 6.610107 2.635678 1.498245 0.085474 22.808922 0.32378000E+03 0.71042009E+04 7.161982 6.067840 -0.289355 1.955654 0.997813 25.333752 71.431313 0.654623 0.426432 -1.053012 0.097536 0.095602 -0.059405 0.148936 0.017037 -0.045594 -0.049286 -0.093526 0.063439 -0.078528 -0.012652 0.091181 7.933856 8.798754 1.255588 0.754775 6.208941 0.758189 8.793872 0.000008 23 C 6.812225 3.217036 2.878959 0.018154 24.141509 0.35007473E+03 0.78153845E+04 7.414745 6.304356 -0.210121 1.961784 0.998619 26.201857 73.989384 0.644413 0.425747 -1.055750 -0.062846 0.094487 -0.034029 0.118471 -0.025281 -0.024566 -0.019666 -0.163265 0.007699 -0.094492 0.007226 0.087266 8.155946 8.746285 -0.445668 0.971688 7.278892 1.696555 8.442660 -0.000005 24 C 8.313401 3.231355 3.216174 0.598689 22.626915 0.25783655E+03 0.53763422E+04 7.358496 5.720410 -0.146205 2.012058 0.999322 22.348355 62.643758 0.617195 0.475928 -1.018373 0.057268 -0.008996 0.023574 0.062580 0.013558 -0.036721 -0.034445 -0.005593 0.343489 -0.071553 -0.057598 0.129151 8.272287 9.380259 -0.828648 1.328143 10.189230 1.838079 5.247372 -0.000012 25 C 9.124719 7.055523 6.624571 0.609239 21.526815 0.24735689E+03 0.50915926E+04 7.082714 5.571050 0.040415 2.078887 0.999522 21.791289 60.185326 0.632405 0.470524 -1.023892 0.071884 -0.004233 -0.016111 0.073789 -0.022384 -0.010285 0.014866 -0.182611 -0.182060 -0.071300 -0.054427 0.125727 7.918227 10.152311 1.568128 -0.400655 4.229546 0.165535 9.372824 -0.000009 26 C 7.623543 6.910422 6.990345 0.085475 22.808917 0.32377989E+03 0.71041983E+04 7.161981 6.067839 -0.289357 1.955654 0.997813 25.333752 71.431322 0.654623 0.426432 -1.053012 -0.097536 -0.095602 -0.059404 0.148936 0.017037 0.045594 0.049286 -0.093526 0.063437 -0.078528 -0.012652 0.091180 7.933856 8.798753 1.255587 -0.754776 6.208943 -0.758192 8.793871 0.000009 27 C 7.421425 6.329064 8.371059 0.018155 24.141480 0.35007415E+03 0.78153681E+04 7.414738 6.304350 -0.210120 1.961784 0.998619 26.201837 73.989305 0.644414 0.425747 -1.055750 0.062846 -0.094487 -0.034030 0.118471 -0.025281 0.024566 0.019667 -0.163265 0.007699 -0.094492 0.007226 0.087266 8.155939 8.746277 -0.445669 -0.971685 7.278887 -1.696553 8.442652 -0.000004 28 C 5.920249 6.314745 8.708274 0.598688 22.626919 0.25783660E+03 0.53763434E+04 7.358497 5.720410 -0.146205 2.012059 0.999322 22.348358 62.643765 0.617195 0.475928 -1.018373 -0.057268 0.008996 0.023573 0.062579 0.013558 0.036722 0.034446 -0.005593 0.343488 -0.071553 -0.057598 0.129151 8.272288 9.380260 -0.828649 -1.328142 10.189232 -1.838079 5.247372 -0.000012 29 C 4.380169 7.263627 4.359629 0.609239 21.526788 0.24735653E+03 0.50915829E+04 7.082707 5.571045 0.040419 2.078889 0.999522 21.791265 60.185227 0.632405 0.470523 -1.023893 0.071884 0.004234 0.016111 0.073789 0.022384 0.010285 0.014866 -0.182611 -0.182060 -0.071300 -0.054428 0.125727 7.918218 10.152299 -1.568125 0.400655 4.229541 0.165535 9.372814 -0.000007 30 C 2.878993 7.408728 3.993855 0.085475 22.808900 0.32377964E+03 0.71041914E+04 7.161978 6.067837 -0.289354 1.955654 0.997813 25.333742 71.431289 0.654623 0.426432 -1.053012 -0.097536 0.095602 0.059404 0.148936 -0.017037 -0.045594 0.049286 -0.093526 0.063439 -0.078528 -0.012653 0.091181 7.933851 8.798748 -1.255585 0.754774 6.208940 -0.758187 8.793865 0.000006 31 C 2.676875 7.990086 2.613141 0.018155 24.141467 0.35007400E+03 0.78153635E+04 7.414734 6.304348 -0.210118 1.961785 0.998619 26.201822 73.989245 0.644414 0.425747 -1.055750 0.062846 0.094487 0.034030 0.118471 0.025281 -0.024566 0.019666 -0.163265 0.007699 -0.094492 0.007226 0.087266 8.155934 8.746271 0.445668 0.971684 7.278884 -1.696551 8.442648 -0.000001 32 C 1.175699 8.004405 2.275926 0.598688 22.626914 0.25783657E+03 0.53763421E+04 7.358494 5.720409 -0.146203 2.012059 0.999322 22.348352 62.643728 0.617196 0.475928 -1.018373 -0.057267 -0.008996 -0.023573 0.062579 -0.013558 -0.036721 0.034445 -0.005593 0.343489 -0.071553 -0.057597 0.129151 8.272284 9.380254 0.828647 1.328141 10.189228 -1.838079 5.247370 -0.000012 33 C 0.364381 2.282473 9.851729 0.609239 21.526805 0.24735675E+03 0.50915889E+04 7.082712 5.571048 0.040414 2.078887 0.999522 21.791282 60.185300 0.632405 0.470524 -1.023892 -0.071885 -0.004234 0.016112 0.073790 0.022384 -0.010285 -0.014866 -0.182611 -0.182061 -0.071300 -0.054428 0.125727 7.918225 10.152309 -1.568127 -0.400655 4.229544 -0.165535 9.372820 -0.000009 34 C 1.865557 2.137372 9.485955 0.085475 22.808908 0.32377975E+03 0.71041947E+04 7.161981 6.067839 -0.289356 1.955654 0.997813 25.333751 71.431330 0.654623 0.426432 -1.053011 0.097536 -0.095602 0.059404 0.148936 -0.017037 0.045594 -0.049286 -0.093525 0.063438 -0.078528 -0.012653 0.091181 7.933855 8.798753 -1.255587 -0.754775 6.208942 0.758191 8.793869 0.000008 35 C 2.067675 1.556014 8.105241 0.018154 24.141476 0.35007411E+03 0.78153670E+04 7.414737 6.304349 -0.210121 1.961784 0.998619 26.201835 73.989299 0.644414 0.425747 -1.055750 -0.062846 -0.094487 0.034029 0.118471 0.025281 0.024566 -0.019666 -0.163265 0.007699 -0.094492 0.007226 0.087266 8.155938 8.746276 0.445667 -0.971685 7.278886 1.696552 8.442651 -0.000004 36 C 3.568851 1.541695 7.768026 0.598688 22.626898 0.25783631E+03 0.53763360E+04 7.358494 5.720408 -0.146206 2.012059 0.999322 22.348345 62.643730 0.617195 0.475928 -1.018372 0.057267 0.008996 -0.023573 0.062579 -0.013558 0.036722 -0.034445 -0.005593 0.343489 -0.071553 -0.057598 0.129151 8.272285 9.380257 0.828647 -1.328142 10.189228 1.838079 5.247370 -0.000011 37 O 4.289073 2.314929 2.049652 -0.648229 33.172027 0.51060770E+03 0.12048071E+05 7.916257 6.804010 0.763151 2.270050 0.998706 28.166069 71.985709 0.763488 0.339996 -1.161239 0.044698 -0.009895 -0.032138 0.055934 -0.003011 -0.062114 -0.017392 -0.070605 -0.044812 -0.085349 0.031720 0.053629 8.545981 11.028049 2.386006 -2.920048 6.138849 -0.938153 8.471045 0.000001 38 O 4.847032 2.495351 10.887539 -0.617054 35.469295 0.55463023E+03 0.13384052E+05 8.424244 7.231370 0.620650 2.248128 0.997233 27.801317 72.275910 0.717882 0.353565 -1.147884 -0.045553 0.026110 0.036779 0.064105 0.007155 0.035498 -0.000779 -0.106755 0.125442 -0.084708 0.032826 0.051882 9.103976 8.367891 1.228516 2.185370 5.370032 0.095890 13.574005 0.000016 39 O 7.262957 3.395548 0.488797 -0.863125 33.320577 0.59447756E+03 0.14897721E+05 8.974628 8.183805 -0.597477 1.839462 0.997203 29.818481 84.445919 0.578516 0.422480 -1.075712 -0.212141 -0.028340 0.162506 0.268729 0.081656 -0.064830 -0.073647 -0.058131 0.149815 -0.112667 -0.041078 0.153746 9.501983 9.968908 1.083639 -2.767518 6.757731 -1.807786 11.779311 -0.000003 40 O 6.264704 4.521033 2.989899 -0.509423 27.665356 0.45415047E+03 0.10478499E+05 7.192153 6.498109 0.279054 2.163288 0.998007 26.155897 67.607440 0.761380 0.348663 -1.146034 0.057097 -0.138782 -0.036132 0.154357 -0.076457 -0.105035 0.016470 -0.039471 -0.199498 -0.143994 -0.000836 0.144830 7.655054 7.272157 -1.834234 -1.007449 9.933331 2.114504 5.759674 0.000001 41 O 8.920703 2.137372 3.132694 -0.651563 36.485349 0.54066373E+03 0.12990409E+05 8.568403 7.081822 0.442926 2.155871 0.997735 28.983366 75.684870 0.732852 0.347852 -1.150233 -0.046058 0.022274 0.010201 0.052168 -0.069111 -0.047581 -0.001296 -0.082799 0.121470 -0.112573 0.034356 0.078217 9.530261 9.745994 -4.938102 -0.551120 12.613442 0.749213 6.231347 -0.000005 42 O 8.828659 4.318656 3.592932 -0.632083 36.905622 0.56906864E+03 0.13864964E+05 8.698668 7.338315 0.469656 2.169930 0.997746 29.012587 76.578427 0.708423 0.354862 -1.143196 0.004066 -0.041098 0.015733 0.044194 0.069489 -0.021930 0.008229 -0.163252 0.180997 -0.140102 0.063068 0.077034 9.551603 7.404660 2.376664 1.192380 14.189654 3.514429 7.060494 0.000008 43 O 0.455477 7.231171 7.541752 -0.648228 33.172032 0.51060776E+03 0.12048072E+05 7.916256 6.804008 0.763153 2.270051 0.998706 28.166077 71.985724 0.763488 0.339996 -1.161239 -0.044698 0.009894 -0.032138 0.055934 -0.003011 0.062114 0.017391 -0.070606 -0.044811 -0.085349 0.031720 0.053629 8.545980 11.028046 2.386006 2.920048 6.138849 0.938153 8.471044 0.000000 44 O 9.386618 7.050749 5.395439 -0.617055 35.469402 0.55463233E+03 0.13384116E+05 8.424260 7.231383 0.620651 2.248127 0.997234 27.801367 72.276084 0.717881 0.353565 -1.147884 0.045553 -0.026111 0.036780 0.064106 0.007155 -0.035498 0.000779 -0.106755 0.125441 -0.084708 0.032826 0.051881 9.103994 8.367908 1.228520 -2.185374 5.370042 -0.095891 13.574033 0.000015 45 O 6.970693 6.150552 5.980897 -0.863126 33.320581 0.59447767E+03 0.14897724E+05 8.974626 8.183804 -0.597472 1.839463 0.997203 29.818489 84.445929 0.578516 0.422480 -1.075713 0.212140 0.028340 0.162507 0.268729 0.081656 0.064830 0.073647 -0.058130 0.149813 -0.112667 -0.041078 0.153746 9.501981 9.968907 1.083640 2.767517 6.757731 1.807786 11.779306 -0.000003 46 O 7.968946 5.025067 8.481999 -0.509424 27.665399 0.45415135E+03 0.10478526E+05 7.192164 6.498118 0.279048 2.163286 0.998007 26.155914 67.607525 0.761379 0.348663 -1.146034 -0.057098 0.138782 -0.036133 0.154357 -0.076456 0.105035 -0.016470 -0.039471 -0.199499 -0.143995 -0.000835 0.144830 7.655066 7.272168 -1.834237 1.007451 9.933347 -2.114509 5.759682 0.000001 47 O 5.312947 7.408728 8.624794 -0.651563 36.485367 0.54066400E+03 0.12990417E+05 8.568409 7.081826 0.442921 2.155870 0.997735 28.983362 75.684879 0.732852 0.347852 -1.150233 0.046058 -0.022273 0.010201 0.052168 -0.069111 0.047581 0.001297 -0.082800 0.121468 -0.112574 0.034357 0.078217 9.530269 9.746002 -4.938108 0.551120 12.613453 -0.749214 6.231351 -0.000005 48 O 5.404991 5.227444 9.085032 -0.632083 36.905626 0.56906871E+03 0.13864966E+05 8.698670 7.338317 0.469655 2.169929 0.997746 29.012582 76.578424 0.708423 0.354862 -1.143195 -0.004066 0.041097 0.015731 0.044193 0.069490 0.021930 -0.008229 -0.163252 0.180998 -0.140103 0.063068 0.077034 9.551605 7.404662 2.376664 -1.192380 14.189659 -3.514430 7.060495 0.000008 49 O 5.200027 7.087979 3.442448 -0.648230 33.172012 0.51060745E+03 0.12048063E+05 7.916255 6.804008 0.763151 2.270050 0.998706 28.166065 71.985693 0.763488 0.339996 -1.161239 -0.044698 -0.009894 0.032138 0.055934 0.003012 -0.062114 0.017392 -0.070607 -0.044813 -0.085350 0.031721 0.053629 8.545978 11.028045 -2.386005 -2.920047 6.138847 0.938153 8.471042 0.000002 50 O 4.642068 7.268401 5.588761 -0.617054 35.469281 0.55462998E+03 0.13384045E+05 8.424241 7.231368 0.620650 2.248128 0.997233 27.801311 72.275888 0.717882 0.353565 -1.147884 0.045552 0.026111 -0.036780 0.064106 -0.007155 0.035498 0.000779 -0.106755 0.125441 -0.084708 0.032827 0.051881 9.103973 8.367888 -1.228516 2.185369 5.370031 -0.095890 13.574000 0.000016 51 O 2.226143 8.168598 5.003303 -0.863125 33.320522 0.59447631E+03 0.14897682E+05 8.974619 8.183798 -0.597478 1.839462 0.997203 29.818451 84.445811 0.578516 0.422480 -1.075712 0.212141 -0.028339 -0.162506 0.268728 -0.081655 -0.064830 0.073647 -0.058130 0.149815 -0.112667 -0.041079 0.153746 9.501973 9.968898 -1.083638 -2.767515 6.757726 1.807786 11.779295 -0.000005 52 O 3.224396 9.294083 2.502201 -0.509423 27.665325 0.45414980E+03 0.10478480E+05 7.192148 6.498105 0.279051 2.163288 0.998007 26.155875 67.607367 0.761380 0.348663 -1.146034 -0.057097 -0.138781 0.036133 0.154357 0.076457 -0.105035 -0.016470 -0.039472 -0.199498 -0.143994 -0.000835 0.144830 7.655049 7.272152 1.834232 -1.007448 9.933325 -2.114502 5.759670 0.000001 53 O 0.568397 6.910422 2.359406 -0.651564 36.485424 0.54066515E+03 0.12990452E+05 8.568417 7.081834 0.442919 2.155869 0.997735 28.983391 75.684978 0.732851 0.347852 -1.150233 0.046058 0.022274 -0.010201 0.052168 0.069112 -0.047581 0.001296 -0.082798 0.121469 -0.112573 0.034356 0.078217 9.530277 9.746012 4.938111 -0.551121 12.613462 -0.749215 6.231358 -0.000005 54 O 0.660441 9.091706 1.899168 -0.632082 36.905478 0.56906586E+03 0.13864878E+05 8.698645 7.338296 0.469660 2.169932 0.997746 29.012530 76.578213 0.708424 0.354862 -1.143196 -0.004066 -0.041097 -0.015733 0.044193 -0.069490 -0.021930 -0.008229 -0.163251 0.180998 -0.140102 0.063068 0.077034 9.551576 7.404639 -2.376657 1.192376 14.189614 -3.514418 7.060475 0.000008 55 O 9.033623 2.458121 8.934548 -0.648230 33.172070 0.51060849E+03 0.12048094E+05 7.916263 6.804014 0.763152 2.270050 0.998706 28.166092 71.985781 0.763488 0.339996 -1.161239 0.044698 0.009894 0.032139 0.055934 0.003011 0.062115 -0.017391 -0.070607 -0.044814 -0.085350 0.031721 0.053629 8.545988 11.028058 -2.386009 2.920051 6.138854 -0.938154 8.471051 0.000001 56 O 0.102482 2.277699 0.096661 -0.617056 35.469374 0.55463179E+03 0.13384099E+05 8.424254 7.231378 0.620653 2.248128 0.997234 27.801360 72.276044 0.717882 0.353564 -1.147884 -0.045552 -0.026112 -0.036781 0.064107 -0.007155 -0.035497 -0.000779 -0.106755 0.125440 -0.084708 0.032827 0.051881 9.103987 8.367901 -1.228518 -2.185372 5.370038 0.095890 13.574022 0.000016 57 O 2.518407 1.377502 10.495403 -0.863126 33.320553 0.59447702E+03 0.14897703E+05 8.974620 8.183799 -0.597472 1.839464 0.997203 29.818475 84.445873 0.578516 0.422480 -1.075713 -0.212141 0.028340 -0.162507 0.268729 -0.081655 0.064829 -0.073647 -0.058129 0.149814 -0.112667 -0.041079 0.153745 9.501975 9.968900 -1.083640 2.767515 6.757728 -1.807786 11.779297 -0.000004 58 O 1.520154 0.252017 7.994301 -0.509423 27.665322 0.45414976E+03 0.10478479E+05 7.192148 6.498104 0.279051 2.163288 0.998007 26.155873 67.607365 0.761380 0.348663 -1.146034 0.057098 0.138782 0.036133 0.154357 0.076457 0.105035 0.016470 -0.039471 -0.199498 -0.143994 -0.000835 0.144829 7.655049 7.272152 1.834232 1.007449 9.933325 2.114501 5.759669 0.000001 59 O 4.176153 2.635678 7.851506 -0.651565 36.485434 0.54066525E+03 0.12990455E+05 8.568419 7.081835 0.442921 2.155869 0.997735 28.983387 75.684971 0.732851 0.347852 -1.150233 -0.046058 -0.022274 -0.010200 0.052168 0.069111 0.047581 -0.001296 -0.082799 0.121469 -0.112573 0.034356 0.078217 9.530281 9.746016 4.938114 0.551121 12.613468 0.749216 6.231358 -0.000005 60 O 4.084109 0.454394 7.391268 -0.632084 36.905613 0.56906841E+03 0.13864957E+05 8.698669 7.338315 0.469654 2.169929 0.997746 29.012575 76.578399 0.708423 0.354862 -1.143195 0.004066 0.041097 -0.015732 0.044193 -0.069490 0.021931 0.008229 -0.163252 0.180997 -0.140103 0.063068 0.077034 9.551604 7.404660 -2.376663 -1.192379 14.189659 3.514430 7.060493 0.000008 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -0.000261 The total net atomic charge of the unit cell is 0.000000 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= 9784 The rms potential error without charges in kcal/mol is= 7.74157 The rms potential error with partial charges in kcal/mol is= 1.02285 The RRMSE value at monopole order= 0.13213 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.00499 The RRMSE value at monopole order with cloud penetration is= 0.12982 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.67805 The RRMSE value at dipole order= 0.08759 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.64703 The RRMSE value at dipole order with cloud penetration= 0.08358 ****************************************************** 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.