108 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 9.757700 0.000000 0.000000 }, { 0.000000 11.319000 0.000000 }, { 0.000000 -0.268961 14.513108 }] Fe 8.935223 8.520343 1.907458 0.927157 Fe 8.783979 2.773866 9.941624 0.948616 Fe 4.056373 8.323677 5.349096 0.927013 Fe 3.905129 2.482192 11.828038 0.949279 Fe 0.822477 2.529696 12.605650 0.927202 Fe 0.973721 8.276173 4.571484 0.949043 Fe 5.701327 2.726362 9.164012 0.926770 Fe 5.852571 8.567847 2.685070 0.949276 Fe 0.000000 5.659500 0.000000 0.960316 Fe 4.878850 -0.134481 7.256554 0.960461 Fe 0.000000 0.000000 0.000000 0.976780 Fe 4.878850 5.525019 7.256554 0.977062 H 7.253874 9.716507 5.298736 0.029495 H 0.158075 5.264343 3.915637 0.037341 H 5.963906 6.324132 0.477481 0.030081 H 1.793465 11.071512 3.459925 0.030403 H 1.742725 7.644145 13.597331 0.032838 H 6.788432 11.225404 0.042088 0.036292 H 2.375024 7.127512 1.957818 0.029479 H 5.036925 0.260677 3.340917 0.037319 H 1.085056 10.519888 6.779073 0.030093 H 6.672315 5.772508 3.796629 0.030391 H 6.621575 8.930914 8.172331 0.032835 H 1.909582 5.618615 7.214466 0.036279 H 2.503826 1.333532 9.214372 0.029537 H 9.599625 5.785696 10.597471 0.037357 H 3.793794 4.725907 14.035627 0.030077 H 7.964235 -0.021473 11.053183 0.030372 H 8.014975 3.405894 0.915777 0.032830 H 2.969268 -0.175365 14.471020 0.036294 H 7.382676 3.922527 12.555290 0.029514 H 4.720775 10.789362 11.172191 0.037319 H 8.672644 0.530151 7.734035 0.030086 H 3.085385 5.277531 10.716479 0.030392 H 3.136125 2.119125 6.340777 0.032808 H 7.848118 5.431424 7.298642 0.036159 C 7.964235 9.356778 4.780182 0.536317 C 0.008782 5.751550 3.113497 0.519641 C 6.884057 6.520815 0.607954 0.528855 C 1.233373 10.761580 2.758506 0.518567 C 1.114329 8.148447 14.102097 0.537860 C 6.943579 10.529096 0.669199 0.537864 C 3.085385 7.487241 2.476372 0.536347 C 4.887632 11.092469 4.143057 0.519539 C 2.005207 10.323205 6.648600 0.528837 C 6.112223 6.082440 4.498048 0.518555 C 5.993179 8.426612 7.667565 0.537863 C 2.064729 6.314923 6.587355 0.537724 C 1.793465 1.693261 9.732926 0.536492 C -0.008782 5.298489 11.399611 0.519685 C 2.873643 4.529224 13.905154 0.528823 C 8.524327 0.288459 11.754602 0.518512 C 8.643371 2.901592 0.411011 0.537881 C 2.814121 0.520943 13.843909 0.537877 C 6.672315 3.562798 12.036736 0.536623 C 4.870068 -0.042430 10.370051 0.519507 C 7.752493 0.726834 7.864508 0.528829 C 3.645477 4.967599 10.015060 0.518552 C 3.764521 2.623427 6.845543 0.537866 C 7.692971 4.735116 7.925753 0.537353 O 7.723122 9.128663 3.548455 -0.544856 O 9.035630 9.153338 5.362448 -0.489983 O 9.696226 7.018532 3.208703 -0.548473 O 9.658464 5.099580 2.068844 -0.495341 O 7.169080 7.354630 1.514878 -0.548014 O 7.695996 5.666384 14.384812 -0.496768 O 0.780226 9.572647 2.867645 -0.548498 O 1.016557 0.227049 1.832860 -0.483747 O 0.310002 7.762149 0.346428 -0.549867 O 1.143310 9.374877 13.972930 -0.494093 O 8.156754 10.148794 0.827102 -0.533978 O 5.950733 10.070715 1.259593 -0.486479 O 2.844272 7.715357 3.708099 -0.544787 O 4.156780 7.690681 1.894106 -0.490116 O 4.817376 9.825487 4.047851 -0.548543 O 4.779614 0.425439 5.187710 -0.495327 O 2.290230 9.489389 5.741676 -0.547928 O 2.817146 10.908675 7.384850 -0.496789 O 5.659076 7.271373 4.388909 -0.548438 O 5.895407 5.297970 5.423694 -0.483670 O 5.188852 9.081870 6.910126 -0.549879 O 6.022160 7.200181 7.796732 -0.494064 O 3.277904 6.695225 6.429452 -0.534028 O 1.071883 6.773305 5.996961 -0.486465 O 2.034578 1.921376 10.964653 -0.544816 O 0.722070 1.896701 9.150660 -0.489764 O 0.061474 4.031507 11.304405 -0.548388 O 0.099236 5.950459 12.444264 -0.495271 O 2.588620 3.695409 12.998230 -0.548063 O 2.061704 5.383655 0.128296 -0.496751 O 8.977474 1.477392 11.645463 -0.548692 O 8.741143 10.822990 12.680248 -0.483854 O 9.447698 3.287890 14.166680 -0.549909 O 8.614390 1.675162 0.540178 -0.494101 O 1.600946 0.901245 13.686006 -0.533979 O 3.806967 0.979324 13.253515 -0.486469 O 6.913428 3.334682 10.805009 -0.544613 O 5.600920 3.359358 12.619002 -0.490020 O 4.940324 1.224552 10.465257 -0.548571 O 4.978086 10.624600 9.325398 -0.495361 O 7.467470 1.560650 8.771432 -0.547839 O 6.940554 0.141364 7.128258 -0.496833 O 4.098624 3.778666 10.124199 -0.548397 O 3.862293 5.752069 9.089414 -0.483714 O 4.568848 1.968169 7.602982 -0.549900 O 3.735540 3.849858 6.716376 -0.494161 O 6.479796 4.354814 8.083656 -0.534146 O 8.685817 4.276734 8.516147 -0.486791 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 Fe 8.935223 8.520343 1.907458 0.927157 87.366034 0.19245177E+04 0.62530559E+05 17.418056 15.396853 0.228983 1.873760 0.999184 53.253895 153.681807 0.408096 0.461927 -1.088341 -0.004993 -0.006692 0.009492 0.012641 -0.052988 -0.003508 0.049110 -0.047125 0.095209 -0.079752 -0.002222 0.081974 19.198301 20.800369 -0.751362 -0.485386 17.599886 -0.267609 19.194647 3.815250 2 Fe 8.783979 2.773866 9.941624 0.948616 107.261882 0.22640554E+04 0.75951241E+05 19.252479 16.258650 0.261758 1.894644 0.998482 52.122382 148.572876 0.417009 0.437838 -1.112612 0.002524 0.006737 -0.005128 0.008835 0.071108 -0.083864 -0.027976 0.106257 0.264080 -0.133660 -0.023213 0.156873 22.171595 26.781834 -0.842506 5.637054 17.318299 -0.276728 22.414653 3.855754 3 Fe 4.056373 8.323677 5.349096 0.927013 87.364676 0.19244874E+04 0.62529829E+05 17.418535 15.397260 0.229018 1.873761 0.999184 53.253918 153.686226 0.408066 0.461959 -1.088314 -0.004979 0.006676 -0.009411 0.012567 0.052422 0.003099 0.048708 -0.047712 0.097195 -0.079612 -0.001821 0.081434 19.198846 20.800837 0.751545 0.485344 17.600571 -0.267730 19.195129 3.814901 4 Fe 3.905129 2.482192 11.828038 0.949279 107.242773 0.22635494E+04 0.75928625E+05 19.249247 16.256112 0.261372 1.894676 0.998477 52.108205 148.518028 0.417077 0.437799 -1.112658 0.002366 -0.006463 0.005476 0.008795 -0.069950 0.083883 -0.029849 0.099351 0.284960 -0.134066 -0.025567 0.159632 22.167710 26.776959 0.841568 -5.635698 17.315478 -0.275480 22.410694 3.857176 5 Fe 0.822477 2.529696 12.605650 0.927202 87.364921 0.19244910E+04 0.62529234E+05 17.417532 15.396445 0.228812 1.873715 0.999183 53.254709 153.681672 0.408115 0.461909 -1.088356 0.004935 0.006623 -0.009555 0.012630 -0.052897 -0.003113 0.049360 -0.046950 0.094720 -0.079799 -0.002135 0.081934 19.197660 20.799713 -0.751045 -0.485072 17.599321 -0.267418 19.193945 3.815374 6 Fe 0.973721 8.276173 4.571484 0.949043 107.236353 0.22634000E+04 0.75924084E+05 19.250393 16.257057 0.261327 1.894606 0.998482 52.109331 148.532695 0.416998 0.437879 -1.112582 -0.002393 -0.006497 0.005346 0.008747 0.070500 -0.083207 -0.029095 0.100993 0.279015 -0.134026 -0.024120 0.158146 22.169070 26.779442 -0.842145 5.635636 17.316222 -0.275942 22.411548 3.856106 7 Fe 5.701327 2.726362 9.164012 0.926770 87.373445 0.19247276E+04 0.62539465E+05 17.419410 15.397983 0.229479 1.873868 0.999185 53.258318 153.700203 0.408067 0.461944 -1.088324 0.004957 -0.006682 0.009322 0.012495 0.052020 0.002400 0.048434 -0.048624 0.096404 -0.079426 -0.001420 0.080846 19.199838 20.802094 0.751776 0.484877 17.601700 -0.268029 19.195719 3.814570 8 Fe 5.852571 8.567847 2.685070 0.949276 107.240236 0.22634706E+04 0.75925561E+05 19.249191 16.256011 0.261489 1.894700 0.998478 52.108463 148.519882 0.417070 0.437809 -1.112648 -0.002362 0.006458 -0.005436 0.008766 -0.070114 0.083527 -0.029665 0.099360 0.283928 -0.134036 -0.025094 0.159130 22.167695 26.777585 0.842034 -5.635097 17.315309 -0.275683 22.410192 3.857153 9 Fe 0.000000 5.659500 0.000000 0.960316 99.347828 0.21675197E+04 0.72014926E+05 18.403420 15.965980 0.287324 1.904049 0.998337 51.886948 147.792285 0.418011 0.441021 -1.109212 -0.000003 0.000000 0.000003 0.000004 -0.002836 0.141609 -0.042683 0.042474 -0.043586 -0.143607 -0.012013 0.155619 20.683280 18.482932 -0.519451 -1.062991 24.733339 5.036674 18.833568 3.879916 10 Fe 4.878850 -0.134481 7.256554 0.960461 99.341301 0.21673440E+04 0.72007501E+05 18.402552 15.965280 0.287405 1.904091 0.998336 51.884394 147.782540 0.418023 0.441018 -1.109216 0.000012 0.000021 0.000001 0.000024 0.002792 -0.141440 -0.042433 0.041883 -0.043343 -0.143443 -0.011807 0.155249 20.682276 18.481797 0.519445 1.062903 24.731803 5.036458 18.833227 3.879871 11 Fe 0.000000 0.000000 0.000000 0.976780 108.753626 0.23596826E+04 0.79804324E+05 19.258741 16.484013 0.280429 1.902006 0.998496 51.700709 146.898335 0.419401 0.431821 -1.118956 -0.000007 0.000007 -0.000007 0.000012 0.085900 -0.061041 0.048304 -0.065216 -0.010672 -0.135774 0.041715 0.094059 21.824502 19.491914 0.647611 -0.827646 25.309130 -6.387928 20.672461 3.905884 12 Fe 4.878850 5.525019 7.256554 0.977062 108.755306 0.23596905E+04 0.79803231E+05 19.257516 16.482918 0.280905 1.902181 0.998494 51.697938 146.880611 0.419466 0.431762 -1.119014 -0.000014 0.000005 -0.000027 0.000031 -0.085910 0.060551 0.048231 -0.065226 -0.013552 -0.135287 0.040714 0.094573 21.823143 19.491624 -0.648162 0.828396 25.307356 -6.387105 20.670449 3.906635 13 H 7.253874 9.716507 5.298736 0.029495 1.271093 0.90267298E+01 0.92087978E+02 1.978421 1.778512 -1.340917 2.213372 0.993366 4.173677 12.235414 0.456898 1.314058 -0.698481 -0.046386 0.023982 0.034906 0.062811 -0.006958 -0.004369 -0.003930 0.007466 -0.000697 -0.010808 0.002351 0.008457 2.098484 2.476064 -0.418551 -0.638473 1.718462 0.371953 2.100927 0.000945 14 H 0.158075 5.264343 3.915637 0.037341 1.333781 0.99038662E+01 0.10022203E+03 1.836877 1.714936 -0.840468 2.450535 0.999122 3.501082 9.229491 0.543533 1.113582 -0.751122 0.011049 -0.038056 0.051226 0.064764 -0.003523 0.000247 -0.008181 -0.015326 -0.000799 -0.008776 -0.004579 0.013355 1.870841 1.478852 -0.054687 0.173580 1.746067 -0.440008 2.387603 0.001657 15 H 5.963906 6.324132 0.477481 0.030081 1.339908 0.97218252E+01 0.98863384E+02 1.898945 1.737364 -0.943028 2.397308 0.998197 3.726015 10.158258 0.517313 1.164300 -0.735752 -0.059406 -0.013361 -0.012490 0.062157 0.006291 0.003898 0.001066 0.006008 -0.002928 -0.006776 -0.002199 0.008975 1.965499 2.782615 0.223447 0.154737 1.550282 0.171209 1.563600 0.001372 16 H 1.793465 11.071512 3.459925 0.030403 1.333017 0.98221655E+01 0.10021772E+03 1.905620 1.758003 -0.802124 2.463717 0.999004 3.686471 10.092615 0.508752 1.179948 -0.732735 0.037807 0.025108 0.043191 0.062652 0.004887 0.006949 0.005381 -0.003690 -0.003287 -0.008159 -0.003370 0.011529 1.967493 1.988849 0.215248 0.660500 1.602267 0.198517 2.311364 0.001260 17 H 1.742725 7.644145 13.597331 0.032838 1.475073 0.11170099E+02 0.11732446E+03 2.016612 1.860052 -0.994439 2.377647 0.997493 3.749467 10.308382 0.502054 1.161514 -0.737947 0.046230 -0.028140 -0.039949 0.067268 -0.003303 -0.016625 0.000953 0.011003 -0.000803 -0.014422 -0.005538 0.019960 2.077663 2.050499 -0.455912 -0.389085 2.262416 0.431392 1.920073 0.001351 18 H 6.788432 11.225404 0.042088 0.036292 1.357294 0.98741583E+01 0.10140014E+03 1.954963 1.780635 -1.161005 2.304810 0.995372 3.847179 10.745178 0.495321 1.204151 -0.725295 -0.015913 0.048947 -0.043249 0.067227 -0.006298 0.003170 -0.010750 -0.006249 0.001251 -0.009895 -0.005140 0.015034 2.041676 1.685022 -0.068517 0.081196 2.265745 -0.764198 2.174261 0.001687 19 H 2.375024 7.127512 1.957818 0.029479 1.271156 0.90272460E+01 0.92094486E+02 1.978475 1.778554 -1.340908 2.213364 0.993366 4.173806 12.235842 0.456896 1.314045 -0.698484 -0.046386 -0.023972 -0.034903 0.062806 0.006957 0.004370 -0.003933 0.007467 -0.000696 -0.010809 0.002354 0.008456 2.098545 2.476145 0.418568 0.638499 1.718504 0.371968 2.100987 0.000936 20 H 5.036925 0.260677 3.340917 0.037319 1.333916 0.99051104E+01 0.10023721E+03 1.836936 1.714991 -0.840595 2.450440 0.999121 3.501346 9.230138 0.543552 1.113514 -0.751138 0.011052 0.038049 -0.051208 0.064747 0.003522 -0.000248 -0.008177 -0.015335 -0.000807 -0.008777 -0.004578 0.013355 1.870901 1.478898 0.054689 -0.173587 1.746127 -0.440019 2.387678 0.001667 21 H 1.085056 10.519888 6.779073 0.030093 1.339763 0.97205399E+01 0.98846849E+02 1.898802 1.737245 -0.942812 2.397423 0.998200 3.725758 10.157313 0.517333 1.164296 -0.735754 -0.059407 0.013364 0.012493 0.062160 -0.006292 -0.003898 0.001066 0.006003 -0.002923 -0.006776 -0.002198 0.008973 1.965345 2.782368 -0.223423 -0.154721 1.550177 0.171186 1.563490 0.001387 22 H 6.672315 5.772508 3.796629 0.030391 1.333017 0.98221445E+01 0.10021727E+03 1.905606 1.757991 -0.802033 2.463750 0.999005 3.686466 10.092529 0.508759 1.179935 -0.732739 0.037817 -0.025117 -0.043182 0.062655 -0.004891 -0.006951 0.005378 -0.003689 -0.003288 -0.008160 -0.003371 0.011531 1.967479 1.988831 -0.215247 -0.660493 1.602255 0.198515 2.311351 0.001249 23 H 6.621575 8.930914 8.172331 0.032835 1.475014 0.11169548E+02 0.11731758E+03 2.016595 1.860036 -0.994411 2.377673 0.997494 3.749366 10.308157 0.502042 1.161551 -0.737938 0.046235 0.028140 0.039950 0.067273 0.003300 0.016625 0.000955 0.011008 -0.000816 -0.014422 -0.005539 0.019961 2.077647 2.050477 0.455908 0.389080 2.262406 0.431395 1.920058 0.001361 24 H 1.909582 5.618615 7.214466 0.036279 1.357494 0.98759485E+01 0.10142273E+03 1.955101 1.780754 -1.161145 2.304710 0.995369 3.847519 10.746213 0.495324 1.204094 -0.725306 -0.015924 -0.048941 0.043235 0.067216 0.006302 -0.003162 -0.010756 -0.006223 0.001218 -0.009910 -0.005121 0.015031 2.041823 1.685150 0.068526 -0.081206 2.265910 -0.764265 2.174410 0.001680 25 H 2.503826 1.333532 9.214372 0.029537 1.270962 0.90255471E+01 0.92072929E+02 1.978302 1.778407 -1.340960 2.213385 0.993368 4.173337 12.234233 0.456907 1.314075 -0.698479 0.046398 -0.023994 -0.034903 0.062822 -0.006949 -0.004380 -0.003933 0.007442 -0.000731 -0.010803 0.002352 0.008452 2.098354 2.475918 -0.418529 -0.638436 1.718360 0.371925 2.100786 0.000956 26 H 9.599625 5.785696 10.597471 0.037357 1.333680 0.99028798E+01 0.10020847E+03 1.836693 1.714778 -0.840751 2.450410 0.999120 3.500921 9.228578 0.543598 1.113488 -0.751146 -0.011057 0.038057 -0.051237 0.064775 -0.003525 0.000249 -0.008184 -0.015316 -0.000783 -0.008776 -0.004579 0.013355 1.870649 1.478725 -0.054680 0.173558 1.745890 -0.439939 2.387332 0.001652 27 H 3.793794 4.725907 14.035627 0.030077 1.339896 0.97217325E+01 0.98862160E+02 1.898932 1.737354 -0.943002 2.397319 0.998197 3.725998 10.158182 0.517315 1.164298 -0.735752 0.059401 0.013364 0.012495 0.062155 0.006291 0.003899 0.001069 0.006006 -0.002919 -0.006776 -0.002199 0.008975 1.965484 2.782586 0.223445 0.154737 1.550274 0.171208 1.563592 0.001371 28 H 7.964235 -0.021473 11.053183 0.030372 1.333196 0.98237912E+01 0.10023853E+03 1.905782 1.758141 -0.802576 2.463493 0.999001 3.686807 10.093772 0.508734 1.179939 -0.732736 -0.037793 -0.025103 -0.043190 0.062641 0.004886 0.006950 0.005388 -0.003691 -0.003279 -0.008160 -0.003374 0.011534 1.967667 1.989021 0.215269 0.660583 1.602395 0.198530 2.311585 0.001255 29 H 8.014975 3.405894 0.915777 0.032830 1.475061 0.11169973E+02 0.11732269E+03 2.016595 1.860037 -0.994451 2.377641 0.997493 3.749440 10.308253 0.502058 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0.10025079E+03 1.837054 1.715092 -0.840695 2.450385 0.999120 3.501526 9.230829 0.543529 1.113527 -0.751133 -0.011045 -0.038049 0.051207 0.064745 0.003521 -0.000249 -0.008177 -0.015341 -0.000801 -0.008779 -0.004578 0.013357 1.871024 1.478982 0.054694 -0.173605 1.746238 -0.440057 2.387853 0.001661 33 H 8.672644 0.530151 7.734035 0.030086 1.339803 0.97209659E+01 0.98852857E+02 1.898887 1.737321 -0.942584 2.397535 0.998202 3.725861 10.157879 0.517302 1.164346 -0.735742 0.059399 -0.013354 -0.012492 0.062150 -0.006292 -0.003897 0.001061 0.005997 -0.002903 -0.006780 -0.002188 0.008969 1.965435 2.782502 -0.223436 -0.154731 1.550244 0.171200 1.563560 0.001392 34 H 3.085385 5.277531 10.716479 0.030392 1.333105 0.98229092E+01 0.10022682E+03 1.905666 1.758039 -0.802149 2.463687 0.999004 3.686592 10.092896 0.508761 1.179908 -0.732744 -0.037813 0.025121 0.043185 0.062657 -0.004891 -0.006953 0.005379 -0.003684 -0.003285 -0.008161 -0.003372 0.011533 1.967544 1.988898 -0.215259 -0.660529 1.602302 0.198527 2.311431 0.001248 35 H 3.136125 2.119125 6.340777 0.032808 1.475137 0.11170660E+02 0.11733180E+03 2.016670 1.860099 -0.994485 2.377616 0.997493 3.749561 10.308694 0.502047 1.161514 -0.737947 -0.046228 -0.028141 -0.039947 0.067266 0.003301 0.016623 0.000953 0.011006 -0.000830 -0.014422 -0.005535 0.019958 2.077725 2.050559 0.455933 0.389103 2.262493 0.431416 1.920125 0.001362 36 H 7.848118 5.431424 7.298642 0.036159 1.357997 0.98804101E+01 0.10147991E+03 1.955543 1.781123 -1.161189 2.304590 0.995367 3.848500 10.749523 0.495287 1.204049 -0.725314 0.015928 0.048917 -0.043227 0.067195 0.006302 -0.003148 -0.010788 -0.006174 0.001164 -0.009955 -0.005089 0.015044 2.042304 1.685524 0.068536 -0.081219 2.266457 -0.764519 2.174930 0.001664 37 C 7.964235 9.356778 4.780182 0.536317 19.498883 0.21721474E+03 0.43617458E+04 6.633156 5.184981 0.186577 2.127436 0.999286 22.174945 62.034600 0.657202 0.464126 -1.019508 0.047804 -0.021118 -0.051402 0.073303 0.050364 -0.027886 -0.042337 -0.165725 -0.149279 -0.082992 -0.051585 0.134577 7.354321 9.369739 -1.141067 0.435475 4.266552 1.215198 8.426671 -0.010270 38 C 0.008782 5.751550 3.113497 0.519641 19.142934 0.21253338E+03 0.42289301E+04 6.426337 5.066622 0.375827 2.183849 0.999870 22.087047 60.770368 0.679613 0.452940 -1.029536 -0.004517 0.043993 -0.047568 0.064950 0.002985 -0.026455 -0.023337 0.171675 -0.187601 -0.083956 -0.037191 0.121148 7.051292 3.969788 0.182584 0.673120 8.578439 1.580833 8.605650 -0.007293 39 C 6.884057 6.520815 0.607954 0.528855 20.023534 0.20773856E+03 0.41096734E+04 6.625978 4.996088 0.497286 2.227145 0.999853 21.883526 60.020332 0.687134 0.450582 -1.030965 0.063267 0.032864 0.011095 0.072152 0.003628 0.018907 -0.099269 -0.090535 0.053254 -0.082359 -0.044978 0.127337 7.521757 8.068214 -0.645774 -0.981460 7.005365 3.677612 7.491691 -0.014659 40 C 1.233373 10.761580 2.758506 0.518567 19.154537 0.20958208E+03 0.41510093E+04 6.409441 5.007701 0.570689 2.251984 0.999816 21.864725 59.801242 0.689212 0.448698 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0.43618311E+04 6.633290 5.185063 0.186280 2.127331 0.999285 22.175349 62.036707 0.657185 0.464135 -1.019499 0.047814 0.021101 0.051400 0.073303 -0.050385 0.027894 -0.042351 -0.165711 -0.149303 -0.082997 -0.051597 0.134594 7.354480 9.369942 1.141090 -0.435469 4.266628 1.215241 8.426871 -0.010272 44 C 4.887632 11.092469 4.143057 0.519539 19.144837 0.21255774E+03 0.42295493E+04 6.426773 5.066928 0.375573 2.183732 0.999870 22.088840 60.776879 0.679587 0.452943 -1.029531 -0.004504 -0.043993 0.047579 0.064957 -0.002968 0.026451 -0.023342 0.171622 -0.187563 -0.083948 -0.037166 0.121114 7.051792 3.970032 -0.182608 -0.673172 8.579109 1.581041 8.606236 -0.007397 45 C 2.005207 10.323205 6.648600 0.528837 20.022978 0.20773289E+03 0.41095242E+04 6.625857 4.996022 0.497409 2.227199 0.999853 21.882916 60.017960 0.687140 0.450583 -1.030967 0.063252 -0.032878 -0.011083 0.072143 -0.003637 -0.018894 -0.099257 -0.090567 0.053252 -0.082346 -0.044986 0.127332 7.521612 8.067976 0.645764 0.981431 7.005291 3.677569 7.491568 -0.014645 46 C 6.112223 6.082440 4.498048 0.518555 19.154265 0.20957843E+03 0.41509111E+04 6.409317 5.007609 0.570941 2.252073 0.999816 21.864483 59.800031 0.689229 0.448689 -1.033122 -0.043071 0.032264 0.039233 0.066598 0.050533 0.066830 0.051850 0.113429 -0.092425 -0.088742 -0.043551 0.132293 7.094984 5.178626 -0.850188 -1.746457 8.104952 -2.338287 8.001375 -0.018393 47 C 5.993179 8.426612 7.667565 0.537863 19.764206 0.21544045E+03 0.43179292E+04 6.668894 5.159540 0.203452 2.128507 0.999640 22.297515 62.350177 0.659526 0.463368 -1.019766 -0.057930 -0.024282 -0.031318 0.070187 -0.004191 -0.078798 0.008268 0.124959 0.135943 -0.085666 -0.036127 0.121793 7.452894 5.596588 -0.126821 1.597089 11.270076 -0.584935 5.492019 -0.013345 48 C 2.064729 6.314923 6.587355 0.537724 20.066025 0.21796266E+03 0.43711358E+04 6.706248 5.168972 0.207064 2.128876 0.999746 22.157946 61.514424 0.664410 0.459682 -1.024159 0.023322 0.050731 -0.040953 0.069244 -0.002462 -0.031266 0.096959 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0.21792947E+03 0.43702860E+04 6.705631 5.168560 0.207499 2.129056 0.999747 22.155587 61.505762 0.664443 0.459679 -1.024165 -0.023290 0.050705 -0.040932 0.069201 0.002493 0.031264 0.097015 -0.098650 0.131075 -0.088114 -0.047796 0.135911 7.475511 9.513366 0.547658 -1.429848 6.482670 -2.787836 6.430498 -0.000267 55 C 6.672315 3.562798 12.036736 0.536623 19.495240 0.21716713E+03 0.43605342E+04 6.632352 5.184424 0.186560 2.127479 0.999288 22.171589 62.022626 0.657237 0.464128 -1.019510 -0.047787 -0.021050 -0.051391 0.073264 -0.050434 0.027922 -0.042448 -0.165837 -0.149448 -0.083061 -0.051676 0.134737 7.353384 9.368395 1.140894 -0.435446 4.266080 1.215036 8.425679 -0.009850 56 C 4.870068 -0.042430 10.370051 0.519507 19.145596 0.21256699E+03 0.42297898E+04 6.426949 5.067036 0.375468 2.183684 0.999870 22.089701 60.780152 0.679579 0.452943 -1.029529 0.004547 0.043992 -0.047585 0.064964 -0.002968 0.026442 -0.023352 0.171584 -0.187509 -0.083941 -0.037143 0.121084 7.052001 3.970130 -0.182605 -0.673206 8.579349 1.581070 8.606525 -0.007474 57 C 7.752493 0.726834 7.864508 0.528829 20.023059 0.20773350E+03 0.41095685E+04 6.626085 4.996176 0.497025 2.227094 0.999854 21.882957 60.019701 0.687094 0.450609 -1.030944 -0.063223 0.032905 0.011048 0.072125 -0.003624 -0.018869 -0.099262 -0.090582 0.053241 -0.082326 -0.045014 0.127340 7.521882 8.068218 0.645791 0.981462 7.005574 3.677746 7.491855 -0.014650 58 C 3.645477 4.967599 10.015060 0.518552 19.154594 0.20958270E+03 0.41510144E+04 6.409335 5.007620 0.570950 2.252066 0.999816 21.864874 59.801125 0.689237 0.448682 -1.033127 0.043117 -0.032243 -0.039230 0.066616 0.050522 0.066808 0.051868 0.113440 -0.092421 -0.088762 -0.043517 0.132279 7.094992 5.178682 -0.850189 -1.746523 8.104924 -2.338214 8.001370 -0.018384 59 C 3.764521 2.623427 6.845543 0.537866 19.764629 0.21544588E+03 0.43180716E+04 6.669006 5.159621 0.203256 2.128431 0.999640 22.298030 62.352171 0.659517 0.463371 -1.019762 0.057957 0.024304 0.031293 0.070206 -0.004171 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0.064450 0.109447 0.046249 -0.100915 0.046703 0.054213 9.196986 5.283244 -0.660555 -0.698753 9.185391 4.857853 13.122323 0.028294 101 O 7.467470 1.560650 8.771432 -0.547839 43.754187 0.65267533E+03 0.16485798E+05 9.906311 7.951717 -0.081682 2.016505 0.996196 28.372527 76.697406 0.667479 0.363292 -1.134477 -0.001222 -0.043111 -0.046499 0.063421 -0.001401 -0.023045 -0.001865 -0.094781 0.157399 -0.077733 0.021115 0.056618 11.361544 9.352645 -0.554969 0.460412 12.029746 6.319175 12.702242 0.047360 102 O 6.940554 0.141364 7.128258 -0.496833 35.079537 0.49213423E+03 0.11561578E+05 8.496993 6.860030 0.347866 2.179147 0.997052 26.538892 68.758805 0.727064 0.358591 -1.140343 0.019857 0.042298 0.023671 0.052380 0.049927 0.051670 -0.024559 -0.051737 0.026508 -0.092639 0.038773 0.053866 9.617585 10.424469 3.269307 3.141782 9.141720 4.184271 9.286567 0.030853 103 O 4.098624 3.778666 10.124199 -0.548397 40.854088 0.67324852E+03 0.17145422E+05 9.447942 8.105757 -0.159548 1.990378 0.996426 28.538545 77.574069 0.657189 0.365968 -1.131901 -0.022283 0.057388 -0.020728 0.064958 0.002652 0.048691 0.000117 -0.044491 -0.195083 -0.088936 0.033885 0.055051 10.279561 8.501342 -2.719507 -0.750462 14.026191 -2.571922 8.311151 0.048168 104 O 3.862293 5.752069 9.089414 -0.483714 31.378424 0.43290168E+03 0.98336592E+04 7.786045 6.345744 0.516209 2.228662 0.999100 26.067946 66.071469 0.772989 0.348825 -1.150053 0.008123 -0.035682 0.033068 0.049322 0.061278 0.039395 -0.053995 0.036118 0.062732 -0.108782 0.053202 0.055580 8.740437 5.542044 0.902455 -1.799214 8.914197 -4.892084 11.765071 0.029801 105 O 4.568848 1.968169 7.602982 -0.549900 41.054429 0.66733458E+03 0.17001309E+05 9.581733 8.108217 -0.276504 1.954023 0.995819 28.747714 78.821051 0.650772 0.369435 -1.126318 -0.023670 0.038815 -0.044827 0.063846 -0.032066 -0.016083 -0.040693 0.051531 0.067635 -0.072476 0.029288 0.043188 10.565768 8.951426 -2.102951 3.033379 12.717967 -0.737905 10.027911 0.053264 106 O 3.735540 3.849858 6.716376 -0.494161 34.924439 0.47340014E+03 0.11010233E+05 8.453490 6.692633 0.505482 2.227978 0.998500 26.395594 67.967145 0.742234 0.354811 -1.143768 0.019268 -0.048424 0.002311 0.052168 -0.012083 -0.077349 -0.007143 -0.058523 -0.050622 -0.097599 0.038528 0.059071 9.678653 5.776592 0.228882 0.269290 17.651656 -1.558238 5.607711 0.031231 107 O 6.479796 4.354814 8.083656 -0.534146 39.597730 0.62393465E+03 0.15598028E+05 9.283877 7.787920 -0.237778 1.972875 0.996109 28.109567 75.827430 0.672110 0.364532 -1.132449 0.061151 0.011379 -0.005301 0.062426 0.017016 -0.012403 0.062118 0.040084 -0.008606 -0.077783 0.025766 0.052016 10.211961 14.112211 1.131634 0.348847 9.218815 -2.664249 7.304857 0.052391 108 O 8.685817 4.276734 8.516147 -0.486791 32.004976 0.45030704E+03 0.10326963E+05 7.906801 6.486913 0.639802 2.277225 0.998980 25.993131 66.125851 0.762155 0.350428 -1.149111 -0.048645 0.003592 -0.017214 0.051726 -0.063667 0.049453 0.038062 -0.009746 0.048508 -0.104102 0.045755 0.058347 8.803916 10.640766 -2.459498 3.607923 7.132099 -2.959973 8.638883 0.035468 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 48.003086 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= 24428 The rms potential error without charges in kcal/mol is= 3.31698 The rms potential error with partial charges in kcal/mol is= 0.75492 The RRMSE value at monopole order= 0.22759 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.73839 The RRMSE value at monopole order with cloud penetration is= 0.22261 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.72001 The RRMSE value at dipole order= 0.21707 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.69929 The RRMSE value at dipole order with cloud penetration= 0.21082 ****************************************************** 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.