212 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 7.032800 0.000000 0.000000 }, { -3.009437 17.906877 0.000000 }, { 0.000000 0.000000 24.660000 }] Eu 1.494944 0.281317 9.906169 1.422913 Eu 2.528419 17.625560 22.236169 1.423079 Eu 2.528419 17.625560 14.753831 1.422940 Eu 1.494944 0.281317 2.423831 1.423147 Cu 3.943192 7.989153 7.772832 0.182185 Cu 1.027034 9.748862 12.140858 0.198855 Cu 4.121988 10.021942 10.339938 0.237638 Cu 0.080171 9.917724 20.102832 0.182270 Cu 2.996329 8.158015 24.470858 0.198839 Cu -0.098625 7.884935 22.669938 0.237587 Cu 0.080171 9.917724 16.887168 0.182192 Cu 2.996329 8.158015 12.519142 0.198894 Cu -0.098625 7.884935 14.320062 0.237699 Cu 3.943192 7.989153 4.557168 0.182201 Cu 1.027034 9.748862 0.189142 0.198904 Cu 4.121988 10.021942 1.990062 0.237684 Cu 3.720896 10.132069 6.165000 0.130799 Cu 0.302467 7.774808 18.495000 0.130813 H 0.743156 5.022879 8.954046 0.123927 H -0.384790 7.026659 8.542224 0.073556 H 3.332636 5.035414 7.901064 0.084307 H 4.378295 3.019099 8.357274 0.146441 H 0.456631 13.632505 9.138996 0.128687 H 1.034978 11.492634 9.733302 0.083333 H 0.184099 12.228606 13.530942 0.084851 H -0.367220 14.379222 13.022946 0.131696 H 3.857427 14.939707 9.333810 0.142317 H 4.201655 12.690604 8.931852 0.075753 H 3.656377 11.775562 12.731958 0.078156 H 3.316670 14.022875 13.244886 0.132142 H 3.280207 12.883998 21.284046 0.123927 H 4.408153 10.880218 20.872224 0.073561 H 0.690727 12.871463 20.231064 0.084316 H -0.354932 14.887778 20.687274 0.146440 H 3.566732 4.274372 21.468996 0.128721 H 2.988385 6.414243 22.063302 0.083365 H 3.839264 5.678271 1.200942 0.084879 H 4.390583 3.527655 0.692946 0.131726 H 0.165936 2.967170 21.663810 0.142306 H -0.178292 5.216273 21.261852 0.075767 H 0.366986 6.131315 0.401958 0.078169 H 0.706693 3.884002 0.914886 0.132145 H 3.280207 12.883998 15.705954 0.123921 H 4.408153 10.880218 16.117776 0.073554 H 0.690727 12.871463 16.758936 0.084306 H -0.354932 14.887778 16.302726 0.146442 H 3.566732 4.274372 15.521004 0.128685 H 2.988385 6.414243 14.926698 0.083322 H 3.839264 5.678271 11.129058 0.084838 H 4.390583 3.527655 11.637054 0.131691 H 0.165936 2.967170 15.326190 0.142330 H -0.178292 5.216273 15.728148 0.075751 H 0.366986 6.131315 11.928042 0.078151 H 0.706693 3.884002 11.415114 0.132139 H 0.743156 5.022879 3.375954 0.123923 H -0.384790 7.026659 3.787776 0.073562 H 3.332636 5.035414 4.428936 0.084317 H 4.378295 3.019099 3.972726 0.146444 H 0.456631 13.632505 3.191004 0.128703 H 1.034978 11.492634 2.596698 0.083342 H 0.184099 12.228606 23.459058 0.084858 H -0.367220 14.379222 23.967054 0.131702 H 3.857427 14.939707 2.996190 0.142335 H 4.201655 12.690604 3.398148 0.075768 H 3.656377 11.775562 24.258042 0.078166 H 3.316670 14.022875 23.745114 0.132151 H -0.572301 12.724627 6.165000 0.116818 H 0.858068 10.770987 6.165000 0.088424 H 4.010600 13.220647 6.165000 0.093077 H 2.700162 15.063265 6.165000 0.143962 H 4.595664 5.182250 18.495000 0.116817 H 3.165295 7.135890 18.495000 0.088428 H 0.012763 4.686230 18.495000 0.093077 H 1.323201 2.843612 18.495000 0.143957 C -0.071677 2.560683 8.944182 0.555898 C 6.218188 3.842816 8.680320 0.055877 C -0.179753 5.003181 8.741970 -0.153889 C -0.867552 6.208314 8.492904 0.062893 C 4.256550 5.053321 8.132868 0.070915 C 4.869696 3.832072 8.386866 -0.130021 C -0.345681 15.698959 10.675314 0.546666 C 0.030412 14.289688 11.055078 0.052253 C 0.419488 13.363902 10.048950 -0.142634 C 0.741264 12.097886 10.404054 0.058267 C 0.250785 12.522279 12.628386 0.078274 C -0.067771 13.802621 12.327534 -0.130310 C 3.323454 16.175282 11.678976 0.620005 C 3.560781 14.696174 11.331270 0.034978 C 3.814264 14.309385 10.044018 -0.143246 C 4.003601 12.960998 9.822078 0.075408 C 3.692210 12.420210 12.036546 0.059260 C 3.494430 13.756063 12.349728 -0.143908 C 4.095040 15.346194 21.274182 0.555941 C -2.194825 14.064061 21.010320 0.055873 C 4.203116 12.903696 21.071970 -0.153883 C 4.890915 11.698563 20.822904 0.062898 C -0.233187 12.853556 20.462868 0.070915 C -0.846333 14.074805 20.716866 -0.130017 C 4.369044 2.207918 23.005314 0.546581 C 3.992951 3.617189 23.385078 0.052246 C 3.603875 4.542975 22.378950 -0.142613 C 3.282099 5.808991 22.734054 0.058306 C 3.772578 5.384598 0.298386 0.078315 C 4.091134 4.104256 -0.002466 -0.130309 C 0.699909 1.731595 24.008976 0.620006 C 0.462582 3.210703 23.661270 0.034950 C 0.209099 3.597492 22.374018 -0.143281 C 0.019762 4.945879 22.152078 0.075401 C 0.331153 5.486667 24.366546 0.059259 C 0.528933 4.150814 0.019728 -0.143928 C 4.095040 15.346194 15.715818 0.555895 C -2.194825 14.064061 15.979680 0.055865 C 4.203116 12.903696 15.918030 -0.153894 C 4.890915 11.698563 16.167096 0.062888 C -0.233187 12.853556 16.527132 0.070908 C -0.846333 14.074805 16.273134 -0.130031 C 4.369044 2.207918 13.984686 0.546660 C 3.992951 3.617189 13.604922 0.052334 C 3.603875 4.542975 14.611050 -0.142668 C 3.282099 5.808991 14.255946 0.058239 C 3.772578 5.384598 12.031614 0.078239 C 4.091134 4.104256 12.332466 -0.130322 C 0.699909 1.731595 12.981024 0.620030 C 0.462582 3.210703 13.328730 0.035025 C 0.209099 3.597492 14.615982 -0.143206 C 0.019762 4.945879 14.837922 0.075404 C 0.331153 5.486667 12.623454 0.059255 C 0.528933 4.150814 12.310272 -0.143900 C -0.071677 2.560683 3.385818 0.555918 C 6.218188 3.842816 3.649680 0.055862 C -0.179753 5.003181 3.588030 -0.153893 C -0.867552 6.208314 3.837096 0.062898 C 4.256550 5.053321 4.197132 0.070908 C 4.869696 3.832072 3.943134 -0.130043 C -0.345681 15.698959 1.654686 0.546843 C 0.030412 14.289688 1.274922 0.052348 C 0.419488 13.363902 2.281050 -0.142665 C 0.741264 12.097886 1.925946 0.058266 C 0.250785 12.522279 24.361614 0.078273 C -0.067771 13.802621 0.002466 -0.130354 C 3.323454 16.175282 0.651024 0.620100 C 3.560781 14.696174 0.998730 0.035017 C 3.814264 14.309385 2.285982 -0.143202 C 4.003601 12.960998 2.507922 0.075411 C 3.692210 12.420210 0.293454 0.059261 C 3.494430 13.756063 -0.019728 -0.143893 C -0.022079 15.279938 6.165000 0.526572 C 0.940823 14.153596 6.165000 0.042946 C 0.368514 12.830277 6.165000 -0.166955 C 1.228521 11.646633 6.165000 0.046197 C 3.065261 13.104253 6.165000 0.082089 C 2.281490 14.210898 6.165000 -0.112629 C 4.045442 2.626939 18.495000 0.526616 C 3.082540 3.753281 18.495000 0.042945 C 3.654849 5.076600 18.495000 -0.166965 C 2.794842 6.260244 18.495000 0.046202 C 0.958102 4.802624 18.495000 0.082095 C 1.741873 3.695979 18.495000 -0.112638 I -1.505269 9.972340 8.132375 -0.201808 I 2.027409 8.424648 10.106408 -0.217761 I 5.528632 7.934537 20.462375 -0.201872 I 1.995954 9.482229 22.436408 -0.217840 I 5.528632 7.934537 16.527625 -0.201801 I 1.995954 9.482229 14.553592 -0.217783 I -1.505269 9.972340 4.197625 -0.201820 I 2.027409 8.424648 2.223592 -0.217845 I 1.961820 7.906423 6.165000 -0.189320 I 2.061543 10.000454 18.495000 -0.189333 I -1.504719 8.953439 12.330000 -0.280034 I -1.504719 8.953439 0.000000 -0.280113 N 4.841685 6.245919 8.187120 -0.176956 N 0.656456 11.660958 11.693772 -0.181976 N 3.937646 11.997608 10.759158 -0.198677 N -0.818322 11.660958 20.517120 -0.176959 N 3.366907 6.245919 24.023772 -0.181941 N 0.085717 5.909269 23.089158 -0.198664 N -0.818322 11.660958 16.472880 -0.176961 N 3.366907 6.245919 12.966228 -0.182010 N 0.085717 5.909269 13.900842 -0.198694 N 4.841685 6.245919 4.142880 -0.176958 N 0.656456 11.660958 0.636228 -0.181997 N 3.937646 11.997608 1.570842 -0.198680 N 2.580577 11.845399 6.165000 -0.174319 N 1.442786 6.061478 18.495000 -0.174321 O 1.190227 2.630520 8.983638 -0.649533 O 6.342770 1.511340 9.161190 -0.558034 O -0.367693 16.051725 9.481770 -0.599544 O -0.646069 16.528047 11.597598 -0.549494 O 3.652806 17.015115 10.778886 -0.583468 O 2.811629 16.417025 12.781278 -0.579269 O 2.833136 15.276357 21.313638 -0.649608 O -2.319407 16.395537 21.491190 -0.558185 O 4.391056 1.855152 21.811770 -0.599323 O 4.669432 1.378830 23.927598 -0.549074 O 0.370557 0.891762 23.108886 -0.583515 O 1.211734 1.489852 0.451278 -0.579369 O 2.833136 15.276357 15.676362 -0.649550 O -2.319407 16.395537 15.498810 -0.558047 O 4.391056 1.855152 15.178230 -0.599824 O 4.669432 1.378830 13.062402 -0.550119 O 0.370557 0.891762 13.881114 -0.583468 O 1.211734 1.489852 11.878722 -0.579304 O 1.190227 2.630520 3.346362 -0.649608 O 6.342770 1.511340 3.168810 -0.558147 O -0.367693 16.051725 2.848230 -0.599856 O -0.646069 16.528047 0.732402 -0.550308 O 3.652806 17.015115 1.551114 -0.583577 O 2.811629 16.417025 24.208722 -0.579404 O 0.559337 16.465373 6.165000 -0.394588 O -1.235767 15.174288 6.165000 -0.466180 O 3.464026 1.441504 18.495000 -0.394642 O 5.259130 2.732589 18.495000 -0.466212 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 1.494944 0.281317 9.906169 1.422913 186.005677 0.50695275E+04 0.19871832E+06 22.827640 20.372971 0.615798 1.902947 0.998566 90.602731 240.366149 0.508936 0.307024 -1.272848 0.007118 0.007646 0.027520 0.029436 0.134335 0.015174 0.091112 0.288975 0.132518 -0.241760 0.049595 0.192165 25.060129 18.921372 -6.857242 -0.690607 38.571082 -1.341208 17.687934 0.001234 2 Eu 2.528419 17.625560 22.236169 1.423079 186.009881 0.50696787E+04 0.19872579E+06 22.828005 20.373300 0.615739 1.902928 0.998566 90.603310 240.368867 0.508931 0.307025 -1.272847 -0.007050 -0.007742 0.027500 0.029426 0.134287 -0.015166 -0.091104 0.288996 0.132608 -0.241748 0.049627 0.192122 25.060511 18.921856 -6.857305 0.690756 38.571383 1.340872 17.688293 -0.000094 3 Eu 2.528419 17.625560 14.753831 1.422940 185.995618 0.50691215E+04 0.19869820E+06 22.826723 20.372020 0.615817 1.902968 0.998566 90.600505 240.356789 0.508953 0.307020 -1.272854 -0.007170 -0.007507 -0.027591 0.029479 0.134335 0.015191 0.091094 0.288858 0.132461 -0.241699 0.049555 0.192144 25.059323 18.920659 -6.857470 -0.690360 38.570238 -1.341763 17.687071 0.001827 4 Eu 1.494944 0.281317 2.423831 1.423147 186.000404 0.50691810E+04 0.19870094E+06 22.826937 20.371964 0.616163 1.903054 0.998566 90.601930 240.360107 0.508961 0.307015 -1.272860 0.007075 0.007555 -0.027556 0.029436 0.134387 -0.015086 -0.091162 0.288883 0.132434 -0.241787 0.049639 0.192148 25.059877 18.920957 -6.858055 0.690336 38.571624 1.341970 17.687051 -0.000923 5 Cu 3.943192 7.989153 7.772832 0.182185 110.489663 0.26099932E+04 0.91271631E+05 21.280477 18.872667 0.416126 1.870106 0.999422 61.536464 182.641448 0.342256 0.511751 -1.063646 -0.021296 -0.007627 0.038059 0.044274 0.025007 -0.045593 0.027280 0.124268 0.019340 -0.085609 -0.000130 0.085739 23.631854 19.273226 -4.086206 3.841329 25.589486 -3.815063 26.032851 0.000159 6 Cu 1.027034 9.748862 12.140858 0.198855 91.749766 0.20246288E+04 0.66891383E+05 20.130072 17.613177 0.428401 1.881869 0.998847 60.749227 179.122611 0.322641 0.574594 -1.026407 -0.047298 0.003378 -0.012927 0.049149 0.032824 -0.002223 0.042637 0.069733 0.195410 -0.091051 0.012657 0.078394 22.858162 23.493352 -4.751262 0.840704 27.581967 -5.335682 17.499167 -0.000507 7 Cu 4.121988 10.021942 10.339938 0.237638 96.468563 0.24510270E+04 0.84326381E+05 19.623120 18.394690 0.495685 1.905729 0.999063 59.708703 175.436671 0.343892 0.517688 -1.061214 0.013259 -0.019177 0.005053 0.023856 -0.003783 0.024423 -0.022228 0.072948 0.069346 -0.054538 0.002668 0.051870 20.985143 18.328363 0.401489 -0.865948 24.899250 1.012181 19.727815 -0.000378 8 Cu 0.080171 9.917724 20.102832 0.182270 110.486766 0.26099001E+04 0.91267321E+05 21.279774 18.872052 0.416161 1.870128 0.999421 61.535114 182.634838 0.342270 0.511736 -1.063657 0.021295 0.007631 0.038067 0.044281 0.025012 0.045614 -0.027284 0.124278 0.019403 -0.085628 -0.000130 0.085759 23.631080 19.272555 -4.086125 -3.841191 25.588884 3.815015 26.031801 -0.000118 9 Cu 2.996329 8.158015 24.470858 0.198839 91.749748 0.20246325E+04 0.66891568E+05 20.130085 17.613204 0.428389 1.881861 0.998847 60.749838 179.124789 0.322641 0.574595 -1.026406 0.047311 -0.003373 -0.012933 0.049163 0.032820 0.002227 -0.042644 0.069723 0.195475 -0.091057 0.012641 0.078416 22.858213 23.493477 -4.751240 -0.840681 27.582049 5.335648 17.499113 -0.001625 10 Cu -0.098625 7.884935 22.669938 0.237587 96.470467 0.24510800E+04 0.84328902E+05 19.623804 18.395260 0.495660 1.905709 0.999063 59.710253 175.443588 0.343876 0.517709 -1.061200 -0.013261 0.019195 0.005048 0.023870 -0.003791 -0.024412 0.022229 0.072865 0.069357 -0.054501 0.002656 0.051845 20.985971 18.329060 0.401523 0.865992 24.900341 -1.012172 19.728510 -0.001230 11 Cu 0.080171 9.917724 16.887168 0.182192 110.490999 0.26100273E+04 0.91273093E+05 21.280615 18.872764 0.416159 1.870111 0.999422 61.537116 182.643489 0.342256 0.511749 -1.063647 0.021301 0.007634 -0.038060 0.044278 0.025005 -0.045592 0.027284 0.124273 0.019317 -0.085610 -0.000131 0.085741 23.632013 19.273387 -4.086258 3.841346 25.589702 -3.815042 26.032949 0.000194 12 Cu 2.996329 8.158015 12.519142 0.198894 91.748161 0.20245740E+04 0.66889065E+05 20.129813 17.612918 0.428375 1.881871 0.998847 60.748015 179.117915 0.322645 0.574593 -1.026408 0.047295 -0.003383 0.012929 0.049147 0.032822 -0.002229 0.042644 0.069765 0.195444 -0.091070 0.012665 0.078405 22.857910 23.492928 -4.751256 0.840704 27.581901 -5.335675 17.498900 -0.000460 13 Cu -0.098625 7.884935 14.320062 0.237699 96.466597 0.24509610E+04 0.84323363E+05 19.622575 18.394199 0.495729 1.905752 0.999063 59.707543 175.431270 0.343905 0.517674 -1.061223 -0.013254 0.019163 -0.005054 0.023842 -0.003772 0.024426 -0.022234 0.072993 0.069359 -0.054564 0.002683 0.051881 20.984545 18.327812 0.401450 -0.865915 24.898669 1.012236 19.727153 0.000070 14 Cu 3.943192 7.989153 4.557168 0.182201 110.489937 0.26099913E+04 0.91271489E+05 21.280443 18.872604 0.416161 1.870116 0.999422 61.536569 182.641311 0.342258 0.511748 -1.063648 -0.021304 -0.007625 -0.038057 0.044276 0.024995 0.045599 -0.027285 0.124264 0.019313 -0.085605 -0.000139 0.085743 23.631851 19.273217 -4.086275 -3.841300 25.589692 3.815016 26.032644 -0.000025 15 Cu 1.027034 9.748862 0.189142 0.198904 91.747657 0.20245464E+04 0.66887922E+05 20.129730 17.612789 0.428344 1.881864 0.998847 60.747860 179.117087 0.322646 0.574592 -1.026409 -0.047308 0.003381 0.012926 0.049158 0.032816 0.002231 -0.042654 0.069777 0.195529 -0.091087 0.012654 0.078433 22.857931 23.492840 -4.751323 -0.840707 27.582223 5.335714 17.498731 -0.001678 16 Cu 4.121988 10.021942 1.990062 0.237684 96.466724 0.24509610E+04 0.84323466E+05 19.622768 18.394352 0.495709 1.905743 0.999063 59.707827 175.432910 0.343898 0.517683 -1.061217 0.013256 -0.019185 -0.005055 0.023861 -0.003779 -0.024424 0.022231 0.072929 0.069377 -0.054535 0.002666 0.051869 20.984801 18.328024 0.401462 0.865911 24.899120 -1.012262 19.727260 -0.001363 17 Cu 3.720896 10.132069 6.165000 0.130799 117.168122 0.28056591E+04 0.99814364E+05 21.874925 19.327094 0.498160 1.878047 0.999479 63.285310 188.901718 0.344841 0.499263 -1.071190 -0.009763 0.023210 -0.000004 0.025180 0.058132 0.000005 -0.000004 0.160430 -0.038857 -0.092588 -0.012952 0.105540 24.413582 20.989730 -5.867072 0.000044 25.726941 -0.000115 26.524074 0.001403 18 Cu 0.302467 7.774808 18.495000 0.130813 117.169570 0.28056945E+04 0.99815846E+05 21.874992 19.327126 0.498228 1.878063 0.999479 63.286014 188.903461 0.344843 0.499258 -1.071193 0.009762 -0.023212 0.000001 0.025181 0.058122 0.000002 0.000010 0.160437 -0.038871 -0.092583 -0.012957 0.105540 24.413684 20.989807 -5.867119 -0.000023 25.727086 0.000006 26.524160 0.001371 19 H 0.743156 5.022879 8.954046 0.123927 1.053178 0.76965428E+01 0.75904135E+02 1.794858 1.686006 -1.281222 2.272888 0.994630 3.781202 11.114516 0.448417 1.385013 -0.685234 0.034136 -0.003713 0.008853 0.035460 0.005799 0.007154 -0.000044 0.011821 -0.020014 -0.010133 -0.003659 0.013791 1.842261 2.465154 0.023734 0.224753 1.513209 -0.037458 1.548422 0.000072 20 H -0.384790 7.026659 8.542224 0.073556 1.152731 0.85475159E+01 0.87025443E+02 1.923938 1.786887 -1.498929 2.135587 0.991468 4.365981 13.282058 0.429451 1.400831 -0.679447 0.027388 0.037472 0.002527 0.046483 0.005619 0.005670 0.000054 0.007129 -0.036926 -0.013789 0.000005 0.013783 1.981804 1.889182 0.478733 0.044740 2.501855 -0.007156 1.554375 0.000020 21 H 3.332636 5.035414 7.901064 0.084307 1.321156 0.98341532E+01 0.10208002E+03 2.013805 1.849512 -1.208224 2.289554 0.994192 3.904359 11.392850 0.452370 1.304393 -0.702630 -0.044376 -0.007575 -0.011914 0.046568 0.004753 0.006800 0.002405 0.004166 -0.044532 -0.016675 0.002365 0.014310 2.091687 2.950929 0.008375 0.289120 1.586807 -0.037151 1.737325 0.000031 22 H 4.378295 3.019099 8.357274 0.146441 1.080302 0.79010592E+01 0.77053868E+02 1.723273 1.634469 -1.073995 2.390103 0.997727 3.302117 9.108457 0.495333 1.267942 -0.713076 -0.020287 -0.035865 -0.000941 0.041216 0.009831 0.002753 0.001789 0.000016 -0.030740 -0.010726 -0.004632 0.015358 1.739407 1.749672 0.369357 0.026330 2.035526 0.004592 1.433024 0.000189 23 H 0.456631 13.632505 9.138996 0.128687 0.940222 0.69731560E+01 0.67272365E+02 1.679807 1.618307 -1.266778 2.284497 0.994661 3.732324 10.945328 0.450791 1.408393 -0.680561 0.000174 0.012789 -0.033648 0.035997 -0.001964 -0.001427 -0.001612 -0.006584 0.024807 -0.008168 -0.000452 0.008620 1.695370 1.392903 -0.028347 -0.049003 1.431936 -0.192493 2.261272 0.000003 24 H 1.034978 11.492634 9.733302 0.083333 1.105063 0.83953693E+01 0.84869080E+02 1.862492 1.767548 -1.416395 2.190314 0.991270 4.130065 12.412142 0.434172 1.395514 -0.681891 0.014267 -0.022806 -0.037220 0.045923 -0.003651 -0.008052 0.001047 -0.014071 0.041536 -0.016754 0.000502 0.016252 1.894233 1.642851 -0.225533 -0.209954 2.006146 0.457439 2.033702 0.000042 25 H 0.184099 12.228606 13.530942 0.084851 1.083663 0.80218033E+01 0.79924671E+02 1.822167 1.715300 -1.243812 2.273838 0.993389 3.969065 11.721653 0.446949 1.375434 -0.686511 -0.005157 -0.009025 0.043344 0.044573 -0.003028 -0.005015 -0.000515 -0.011843 0.027667 -0.012417 0.001989 0.010428 1.851714 1.479898 0.000933 -0.114842 1.586360 -0.358656 2.488885 0.000096 26 H -0.367220 14.379222 13.022946 0.131696 0.977292 0.74318543E+01 0.72440901E+02 1.692908 1.648613 -1.110642 2.362478 0.996180 3.607842 10.441773 0.458193 1.371423 -0.688959 -0.010979 0.026371 0.026670 0.039080 -0.005162 -0.005045 0.006992 -0.007563 0.023362 -0.010435 -0.003677 0.014112 1.684702 1.521461 -0.183052 -0.205926 1.692544 0.305446 1.840099 0.000145 27 H 3.857427 14.939707 9.333810 0.142317 1.006301 0.76493558E+01 0.74827669E+02 1.708179 1.659759 -1.092546 2.376836 0.997349 3.494404 10.011754 0.463631 1.350507 -0.694133 0.000346 0.026752 -0.030390 0.040489 -0.005197 -0.002587 -0.010332 -0.008629 0.038094 -0.015046 -0.002975 0.018021 1.700555 1.433257 0.041421 -0.014266 1.764342 -0.308498 1.904066 0.000132 28 H 4.201655 12.690604 8.931852 0.075753 1.120234 0.83219389E+01 0.83652636E+02 1.857470 1.740902 -1.248382 2.261316 0.993699 4.067413 12.052542 0.446165 1.365700 -0.687956 0.011735 -0.004415 -0.042804 0.044602 0.001891 -0.007163 -0.004614 -0.014448 0.028347 -0.014139 0.000333 0.013806 1.912341 1.554367 -0.072794 -0.175528 1.587413 0.349704 2.595242 0.000056 29 H 3.656377 11.775562 12.731958 0.078156 1.110078 0.85150991E+01 0.86475415E+02 1.870602 1.781375 -1.470017 2.159496 0.990871 4.234033 12.797629 0.431570 1.397502 -0.680933 -0.001814 -0.025692 0.037358 0.045376 -0.004429 -0.006049 -0.003509 -0.016348 0.042118 -0.017748 0.002024 0.015724 1.896132 1.552806 0.029626 -0.002228 2.093026 -0.517921 2.042565 0.000082 30 H 3.316670 14.022875 13.244886 0.132142 0.948070 0.71193881E+01 0.69295817E+02 1.709287 1.650870 -1.382760 2.230383 0.992969 3.850977 11.481202 0.438357 1.435536 -0.674825 -0.006553 0.012708 0.034174 0.037044 0.004993 -0.003385 -0.000853 -0.007783 0.030862 -0.011802 0.000689 0.011114 1.710824 1.412177 -0.047605 -0.078070 1.512136 0.228227 2.208161 0.000135 31 H 3.280207 12.883998 21.284046 0.123927 1.053177 0.76965279E+01 0.75903921E+02 1.794853 1.686002 -1.281217 2.272890 0.994630 3.781196 11.114479 0.448419 1.385009 -0.685235 -0.034136 0.003714 0.008851 0.035460 0.005798 -0.007154 0.000044 0.011819 -0.020017 -0.010133 -0.003658 0.013790 1.842257 2.465150 0.023735 -0.224753 1.513204 0.037459 1.548417 -0.000165 32 H 4.408153 10.880218 20.872224 0.073561 1.152698 0.85472102E+01 0.87021566E+02 1.923905 1.786859 -1.498910 2.135601 0.991468 4.365904 13.281772 0.429454 1.400836 -0.679446 -0.027390 -0.037473 0.002528 0.046485 0.005620 -0.005670 -0.000055 0.007128 -0.036926 -0.013789 0.000005 0.013784 1.981769 1.889149 0.478721 -0.044739 2.501807 0.007158 1.554351 -0.000148 33 H 0.690727 12.871463 20.231064 0.084316 1.321141 0.98340243E+01 0.10207839E+03 2.013791 1.849501 -1.208229 2.289554 0.994192 3.904342 11.392801 0.452371 1.304395 -0.702629 0.044377 0.007576 -0.011915 0.046569 0.004754 -0.006800 -0.002406 0.004166 -0.044532 -0.016675 0.002364 0.014311 2.091672 2.950902 0.008373 -0.289117 1.586798 0.037152 1.737316 -0.000168 34 H -0.354932 14.887778 20.687274 0.146440 1.080341 0.79014571E+01 0.77059086E+02 1.723347 1.634535 -1.074014 2.390090 0.997726 3.302227 9.108981 0.495310 1.267980 -0.713067 0.020285 0.035864 -0.000943 0.041214 0.009829 -0.002754 -0.001790 0.000018 -0.030742 -0.010726 -0.004630 0.015356 1.739483 1.749750 0.369381 -0.026331 2.035620 -0.004591 1.433080 -0.000114 35 H 3.566732 4.274372 21.468996 0.128721 0.940162 0.69725885E+01 0.67265448E+02 1.679728 1.618236 -1.266686 2.284552 0.994662 3.732141 10.944635 0.450804 1.408383 -0.680563 -0.000176 -0.012784 -0.033651 0.035998 -0.001963 0.001428 0.001613 -0.006588 0.024795 -0.008168 -0.000449 0.008617 1.695289 1.392846 -0.028345 0.048999 1.431874 0.192478 2.261146 -0.000076 36 H 2.988385 6.414243 22.063302 0.083365 1.104977 0.83945604E+01 0.84859018E+02 1.862413 1.767478 -1.416410 2.190326 0.991270 4.129871 12.411497 0.434175 1.395536 -0.681887 -0.014266 0.022811 -0.037220 0.045926 -0.003650 0.008053 -0.001048 -0.014071 0.041533 -0.016753 0.000502 0.016251 1.894152 1.642785 -0.225518 0.209941 2.006058 -0.457411 2.033611 -0.000134 37 H 3.839264 5.678271 1.200942 0.084879 1.083599 0.80212175E+01 0.79917451E+02 1.822103 1.715245 -1.243808 2.273854 0.993390 3.968913 11.721139 0.446953 1.375445 -0.686509 0.005157 0.009029 0.043346 0.044575 -0.003027 0.005015 0.000517 -0.011842 0.027665 -0.012416 0.001989 0.010427 1.851648 1.479852 0.000933 0.114836 1.586308 0.358635 2.488784 -0.000143 38 H 4.390583 3.527655 0.692946 0.131726 0.977195 0.74308770E+01 0.72428672E+02 1.692769 1.648483 -1.110351 2.362624 0.996183 3.607552 10.440587 0.458221 1.371388 -0.688966 0.010979 -0.026365 0.026675 0.039080 -0.005165 0.005044 -0.006991 -0.007576 0.023343 -0.010438 -0.003671 0.014109 1.684562 1.521345 -0.183028 0.205898 1.692403 -0.305407 1.839939 0.000028 39 H 0.165936 2.967170 21.663810 0.142306 1.006391 0.76502724E+01 0.74839157E+02 1.708299 1.659873 -1.092708 2.376749 0.997347 3.494658 10.012773 0.463607 1.350529 -0.694128 -0.000341 -0.026746 -0.030395 0.040489 -0.005198 0.002588 0.010332 -0.008620 0.038102 -0.015047 -0.002975 0.018022 1.700674 1.433348 0.041425 0.014268 1.764469 0.308524 1.904206 -0.000054 40 H -0.178292 5.216273 21.261852 0.075767 1.120227 0.83218949E+01 0.83652376E+02 1.857485 1.740916 -1.248482 2.261277 0.993697 4.067451 12.052805 0.446155 1.365729 -0.687950 -0.011732 0.004418 -0.042804 0.044602 0.001890 0.007161 0.004613 -0.014449 0.028344 -0.014138 0.000334 0.013804 1.912358 1.554379 -0.072796 0.175529 1.587431 -0.349713 2.595264 -0.000118 41 H 0.366986 6.131315 0.401958 0.078169 1.110037 0.85147126E+01 0.86470651E+02 1.870571 1.781347 -1.470051 2.159490 0.990870 4.233955 12.797400 0.431568 1.397520 -0.680930 0.001813 0.025695 0.037358 0.045378 -0.004429 0.006048 0.003508 -0.016349 0.042115 -0.017748 0.002025 0.015723 1.896102 1.552783 0.029624 0.002228 2.092997 0.517908 2.042526 -0.000129 42 H 0.706693 3.884002 0.914886 0.132145 0.948096 0.71196653E+01 0.69299372E+02 1.709333 1.650912 -1.382886 2.230323 0.992968 3.851099 11.481736 0.438346 1.435554 -0.674821 0.006552 -0.012705 0.034176 0.037045 0.004995 0.003385 0.000855 -0.007782 0.030865 -0.011804 0.000689 0.011115 1.710870 1.412210 -0.047607 0.078071 1.512177 -0.228234 2.208222 -0.000074 43 H 3.280207 12.883998 15.705954 0.123921 1.053200 0.76967476E+01 0.75906677E+02 1.794884 1.686029 -1.281255 2.272869 0.994630 3.781259 11.114730 0.448414 1.385013 -0.685234 -0.034136 0.003714 -0.008851 0.035459 0.005800 0.007154 -0.000045 0.011821 -0.020011 -0.010132 -0.003659 0.013791 1.842289 2.465195 0.023734 0.224759 1.513230 -0.037459 1.548443 0.000028 44 H 4.408153 10.880218 16.117776 0.073554 1.152730 0.85475113E+01 0.87025395E+02 1.923939 1.786888 -1.498932 2.135586 0.991468 4.365986 13.282078 0.429451 1.400833 -0.679447 -0.027389 -0.037472 -0.002526 0.046483 0.005619 0.005670 0.000055 0.007130 -0.036927 -0.013789 0.000005 0.013784 1.981804 1.889182 0.478731 0.044741 2.501854 -0.007156 1.554376 -0.000019 45 H 0.690727 12.871463 16.758936 0.084306 1.321155 0.98341447E+01 0.10208000E+03 2.013811 1.849517 -1.208230 2.289552 0.994192 3.904367 11.392909 0.452367 1.304401 -0.702628 0.044377 0.007576 0.011915 0.046569 0.004753 0.006801 0.002405 0.004166 -0.044535 -0.016676 0.002365 0.014311 2.091694 2.950939 0.008375 0.289121 1.586812 -0.037151 1.737331 -0.000039 46 H -0.354932 14.887778 16.302726 0.146442 1.080271 0.79007840E+01 0.77050609E+02 1.723253 1.634451 -1.073981 2.390116 0.997727 3.302066 9.108319 0.495331 1.267958 -0.713073 0.020287 0.035868 0.000943 0.041218 0.009831 0.002753 0.001789 0.000014 -0.030747 -0.010728 -0.004631 0.015359 1.739387 1.749651 0.369350 0.026329 2.035501 0.004591 1.433009 0.000140 47 H 3.566732 4.274372 15.521004 0.128685 0.940240 0.69733394E+01 0.67274595E+02 1.679827 1.618327 -1.266806 2.284478 0.994661 3.732392 10.945575 0.450788 1.408391 -0.680561 -0.000173 -0.012793 0.033645 0.035995 -0.001963 -0.001429 -0.001610 -0.006585 0.024819 -0.008170 -0.000453 0.008623 1.695391 1.392920 -0.028349 -0.049004 1.431955 -0.192494 2.261297 0.000033 48 H 2.988385 6.414243 14.926698 0.083322 1.105096 0.83956747E+01 0.84872833E+02 1.862518 1.767571 -1.416361 2.190320 0.991270 4.130136 12.412353 0.434174 1.395499 -0.681894 -0.014266 0.022804 0.037220 0.045922 -0.003651 -0.008051 0.001047 -0.014073 0.041540 -0.016755 0.000503 0.016252 1.894261 1.642873 -0.225539 -0.209958 2.006178 0.457448 2.033731 0.000024 49 H 3.839264 5.678271 11.129058 0.084838 1.083716 0.80222899E+01 0.79930692E+02 1.822218 1.715346 -1.243823 2.273821 0.993389 3.969194 11.722101 0.446945 1.375424 -0.686513 0.005157 0.009023 -0.043342 0.044571 -0.003029 -0.005015 -0.000514 -0.011844 0.027668 -0.012418 0.001990 0.010428 1.851767 1.479935 0.000932 -0.114846 1.586405 -0.358673 2.488962 0.000132 50 H 4.390583 3.527655 11.637054 0.131691 0.977337 0.74323302E+01 0.72446917E+02 1.692974 1.648675 -1.110786 2.362402 0.996179 3.608024 10.442501 0.458179 1.371439 -0.688954 0.010979 -0.026374 -0.026661 0.039076 -0.005162 -0.005045 0.006988 -0.007557 0.023371 -0.010434 -0.003676 0.014110 1.684767 1.521517 -0.183064 -0.205937 1.692615 0.305461 1.840170 0.000267 51 H 0.165936 2.967170 15.326190 0.142330 1.006214 0.76484862E+01 0.74816911E+02 1.708075 1.659662 -1.092410 2.376912 0.997351 3.494191 10.010939 0.463646 1.350501 -0.694135 -0.000349 -0.026758 0.030385 0.040489 -0.005196 -0.002584 -0.010329 -0.008642 0.038089 -0.015044 -0.002975 0.018019 1.700451 1.433177 0.041417 -0.014265 1.764233 -0.308474 1.903942 0.000191 52 H -0.178292 5.216273 15.728148 0.075751 1.120239 0.83219839E+01 0.83653119E+02 1.857467 1.740900 -1.248351 2.261327 0.993699 4.067416 12.052514 0.446168 1.365690 -0.687958 -0.011737 0.004414 0.042803 0.044602 0.001889 -0.007163 -0.004614 -0.014448 0.028352 -0.014139 0.000332 0.013807 1.912337 1.554365 -0.072793 -0.175527 1.587408 0.349701 2.595238 0.000041 53 H 0.366986 6.131315 11.928042 0.078151 1.110098 0.85152978E+01 0.86477858E+02 1.870616 1.781389 -1.469996 2.159500 0.990871 4.234073 12.797743 0.431571 1.397491 -0.680935 0.001814 0.025692 -0.037357 0.045375 -0.004430 -0.006050 -0.003509 -0.016348 0.042118 -0.017749 0.002024 0.015724 1.896146 1.552817 0.029626 -0.002229 2.093040 -0.517925 2.042580 0.000106 54 H 0.706693 3.884002 11.415114 0.132139 0.948074 0.71194147E+01 0.69296008E+02 1.709278 1.650862 -1.382687 2.230412 0.992970 3.850960 11.481074 0.438363 1.435517 -0.674828 0.006552 -0.012709 -0.034172 0.037043 0.004993 -0.003385 -0.000853 -0.007784 0.030863 -0.011802 0.000688 0.011114 1.710815 1.412170 -0.047605 -0.078070 1.512127 0.228227 2.208148 0.000162 55 H 0.743156 5.022879 3.375954 0.123923 1.053218 0.76969106E+01 0.75908719E+02 1.794903 1.686046 -1.281282 2.272854 0.994629 3.781311 11.114930 0.448412 1.385012 -0.685234 0.034135 -0.003713 -0.008848 0.035458 0.005800 -0.007153 0.000044 0.011818 -0.020009 -0.010131 -0.003658 0.013790 1.842310 2.465225 0.023735 -0.224762 1.513247 0.037461 1.548458 -0.000109 56 H -0.384790 7.026659 3.787776 0.073562 1.152705 0.85472788E+01 0.87022483E+02 1.923916 1.786868 -1.498933 2.135590 0.991468 4.365930 13.281890 0.429451 1.400840 -0.679445 0.027390 0.037473 -0.002526 0.046485 0.005620 -0.005670 -0.000056 0.007129 -0.036928 -0.013789 0.000005 0.013785 1.981782 1.889159 0.478723 -0.044739 2.501828 0.007156 1.554359 -0.000111 57 H 3.332636 5.035414 4.428936 0.084317 1.321148 0.98340943E+01 0.10207943E+03 2.013809 1.849515 -1.208255 2.289543 0.994192 3.904367 11.392939 0.452365 1.304406 -0.702627 -0.044376 -0.007576 0.011918 0.046569 0.004753 -0.006801 -0.002406 0.004166 -0.044536 -0.016677 0.002365 0.014311 2.091692 2.950935 0.008373 -0.289119 1.586813 0.037152 1.737328 -0.000094 58 H 4.378295 3.019099 3.972726 0.146444 1.080319 0.79012228E+01 0.77055894E+02 1.723291 1.634486 -1.074058 2.390073 0.997726 3.302159 9.108610 0.495331 1.267941 -0.713076 -0.020286 -0.035866 0.000950 0.041216 0.009830 -0.002754 -0.001791 0.000018 -0.030747 -0.010728 -0.004630 0.015358 1.739426 1.749692 0.369359 -0.026330 2.035549 -0.004590 1.433037 -0.000070 59 H 0.456631 13.632505 3.191004 0.128703 0.940401 0.69749164E+01 0.67294081E+02 1.680041 1.618524 -1.267203 2.284272 0.994657 3.732922 10.947725 0.450752 1.408415 -0.680554 0.000178 0.012779 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0.20687584E+05 0.11576668E+07 37.001649 34.818208 1.516711 1.872335 0.999635 157.191208 505.506152 0.498079 0.219753 -1.377743 -0.162803 -0.074751 0.011204 0.179494 0.059534 0.026619 0.010765 0.004206 0.135364 -0.083075 0.014631 0.068445 40.210755 39.442790 5.145587 1.703152 28.335449 2.902987 52.854025 -0.000067 164 I 1.995954 9.482229 14.553592 -0.217783 486.853659 0.20895321E+05 0.11741137E+07 37.010861 34.997148 1.475190 1.855882 0.999594 159.362220 516.263947 0.495904 0.219810 -1.375427 0.122158 0.096013 0.135949 0.206454 0.019649 0.039935 0.031802 0.033009 -0.013143 -0.044906 -0.019578 0.064484 39.834033 42.817966 2.544465 -3.384504 27.653225 2.558002 49.030908 0.000103 165 I -1.505269 9.972340 4.197625 -0.201820 489.073502 0.20687570E+05 0.11576658E+07 37.001598 34.818188 1.516744 1.872342 0.999635 157.191273 505.506285 0.498079 0.219753 -1.377744 0.162800 0.074731 0.011215 0.179483 0.059507 -0.026617 -0.010743 0.004253 0.135332 -0.083045 0.014629 0.068416 40.210664 39.442698 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0.032795 -0.071341 0.054921 -0.057798 -0.096296 0.030583 0.065713 8.556069 6.910653 -2.129808 0.801321 11.571868 -3.028127 7.185686 0.002206 207 O 3.652806 17.015115 1.551114 -0.583577 35.511126 0.58136267E+03 0.14230837E+05 8.527744 7.473548 0.481425 2.200952 0.997346 28.001517 73.920395 0.694520 0.360278 -1.139639 -0.063261 0.009064 -0.048894 0.080466 0.012608 -0.018717 0.047623 0.061682 0.020572 -0.070057 0.025938 0.044119 8.955730 6.888775 2.059333 1.440720 12.588323 2.978353 7.390093 0.010594 208 O 2.811629 16.417025 24.208722 -0.579404 36.595752 0.59361222E+03 0.14607019E+05 8.692440 7.566327 0.294605 2.149993 0.994991 27.748345 73.450575 0.688254 0.361658 -1.138520 0.019717 0.015263 0.061749 0.066593 -0.009074 -0.011579 -0.002868 0.115298 0.071770 -0.070472 0.019345 0.051128 9.145798 6.814722 -1.367208 2.452917 9.435364 -3.747294 11.187307 0.006477 209 O 0.559337 16.465373 6.165000 -0.394588 25.783187 0.40223847E+03 0.89628132E+04 6.783314 6.111846 0.715490 2.284076 0.999502 25.777255 64.519573 0.789319 0.348251 -1.151557 -0.017738 -0.047646 -0.000007 0.050841 0.037500 0.000036 -0.000016 0.062290 -0.137630 -0.045877 -0.025809 0.071685 6.944198 5.580601 1.572068 0.000009 9.614709 0.000015 5.637283 0.397910 210 O -1.235767 15.174288 6.165000 -0.466180 28.675161 0.41396165E+03 0.93043491E+04 7.308923 6.220762 0.956696 2.371417 0.999373 25.991684 65.657149 0.777359 0.350557 -1.147950 0.042442 0.020366 -0.000002 0.047076 0.041947 0.000006 0.000002 0.112860 0.115604 -0.089580 0.038535 0.051045 7.867760 12.554212 0.400006 -0.000015 5.043122 -0.000007 6.005945 0.126412 211 O 3.464026 1.441504 18.495000 -0.394642 25.786073 0.40229510E+03 0.89643074E+04 6.783283 6.111816 0.715886 2.284149 0.999502 25.781393 64.528808 0.789418 0.348199 -1.151611 0.017770 0.047597 -0.000088 0.050806 0.037692 0.000052 -0.000004 0.061760 -0.136848 -0.045616 -0.025918 0.071534 6.944168 5.580577 1.572045 -0.000011 9.614696 -0.000026 5.637230 0.398180 212 O 5.259130 2.732589 18.495000 -0.466212 28.675921 0.41397446E+03 0.93046700E+04 7.308826 6.220674 0.956945 2.371480 0.999373 25.992938 65.659534 0.777403 0.350536 -1.147971 -0.042421 -0.020410 -0.000076 0.047075 0.041896 -0.000005 0.000008 0.113063 0.115916 -0.089683 0.038639 0.051045 7.867661 12.554082 0.399999 0.000021 5.043071 -0.000002 6.005829 0.126516 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 1.026897 The total net atomic charge of the unit cell is -0.000008 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= 9938 The rms potential error without charges in kcal/mol is= 5.58439 The rms potential error with partial charges in kcal/mol is= 0.88517 The RRMSE value at monopole order= 0.15851 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.86352 The RRMSE value at monopole order with cloud penetration is= 0.15463 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.82881 The RRMSE value at dipole order= 0.14842 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.80744 The RRMSE value at dipole order with cloud penetration= 0.14459 ****************************************************** 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.