108 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 9.882000 0.000000 0.000000 }, { 0.000000 11.398300 0.000000 }, { 0.000000 -0.337248 14.610508 }] Fe 9.076321 8.573181 1.928003 0.922962 Fe 8.840931 2.733749 10.039903 0.939599 Fe 4.135321 8.355645 5.377251 0.923054 Fe 3.899931 2.459529 11.875859 0.939675 Fe 0.805679 2.487871 12.682505 0.923018 Fe 1.041069 8.327303 4.570605 0.939774 Fe 5.746679 2.705407 9.233257 0.922879 Fe 5.982069 8.601523 2.734649 0.939767 Fe 0.000000 5.699150 0.000000 0.962516 Fe 4.941000 -0.168624 7.305254 0.962623 Fe 0.000000 0.000000 0.000000 0.987527 Fe 4.941000 5.530526 7.305254 0.987677 H 7.435217 9.675652 5.348907 0.029732 H 0.247050 5.333772 3.879090 0.034910 H 6.114982 6.355449 0.553738 0.030803 H 1.857816 11.095242 3.401326 0.027804 H 1.661164 7.663820 13.646214 0.028949 H 6.918388 11.297806 0.156332 0.035372 H 2.494217 7.253174 1.956347 0.029731 H 5.188050 0.196754 3.426164 0.034912 H 1.173982 10.573377 6.751516 0.030809 H 6.798816 5.833584 3.903928 0.027822 H 6.602164 8.927758 8.269548 0.028986 H 1.977388 5.631020 7.148922 0.035407 H 2.446783 1.385400 9.261601 0.029739 H 9.634950 5.727280 10.731418 0.034916 H 3.767018 4.705603 14.056770 0.030797 H 8.024184 -0.034190 11.209182 0.027779 H 8.220836 3.397232 0.964294 0.028938 H 2.963612 -0.236754 14.454176 0.035360 H 7.387783 3.807878 12.654161 0.029732 H 4.693950 10.864298 11.184344 0.034917 H 8.708018 0.487675 7.858992 0.030798 H 3.083184 5.227468 10.706580 0.027804 H 3.279836 2.133294 6.340960 0.028942 H 7.904612 5.430032 7.461586 0.035347 C 8.128933 9.350548 4.821614 0.531609 C 0.080044 5.811022 3.098743 0.523356 C 7.016220 6.552356 0.664778 0.524027 C 1.279719 10.798418 2.735233 0.525889 C 1.068244 8.150304 14.174384 0.539565 C 7.083418 10.598446 0.747181 0.537277 C 3.187933 7.578278 2.483640 0.531611 C 5.021044 11.117804 4.206511 0.523400 C 2.075220 10.376470 6.640476 0.524003 C 6.220719 6.130408 4.570021 0.525924 C 6.009244 8.441274 7.741378 0.539618 C 2.142418 6.330380 6.558073 0.537354 C 1.753067 1.710504 9.788894 0.531649 C 9.801956 5.250030 11.511765 0.523397 C 2.865780 4.508696 13.945730 0.523987 C 8.602281 0.262634 11.875275 0.525834 C 8.813756 2.910748 0.436124 0.539600 C 2.798582 0.462606 13.863327 0.537231 C 6.694067 3.482774 12.126868 0.531672 C 4.860956 -0.056752 10.403997 0.523416 C 7.806780 0.684582 7.970032 0.524011 C 3.661281 4.930644 10.040487 0.525902 C 3.872756 2.619778 6.869130 0.539591 C 7.739582 4.730672 8.052435 0.537181 O 7.869728 9.138526 3.597545 -0.537443 O 9.215657 9.166435 5.380904 -0.491488 O 0.010080 7.069977 3.196925 -0.546521 O 9.828637 5.160629 2.061981 -0.496827 O 7.304873 7.401377 1.550321 -0.541800 O 7.809448 5.616962 14.537894 -0.496693 O 0.806668 9.635789 2.873595 -0.545564 O 1.057374 0.177659 1.814041 -0.491899 O 0.297251 7.818534 0.336480 -0.547825 O 1.099867 9.363555 14.065098 -0.492131 O 8.303746 10.222563 0.874147 -0.537970 O 6.111029 10.124914 1.331894 -0.480926 O 2.928728 7.790300 3.707709 -0.537472 O 4.274657 7.762391 1.924350 -0.491458 O 4.951080 9.858849 4.108329 -0.546527 O 4.887637 0.369897 5.243273 -0.496811 O 2.363873 9.527449 5.754933 -0.541796 O 2.868448 10.974616 7.377868 -0.496692 O 5.747668 7.293037 4.431659 -0.545608 O 5.998374 5.352867 5.491213 -0.491927 O 5.238251 9.110292 6.968774 -0.547860 O 6.040867 7.228023 7.850664 -0.492130 O 3.362746 6.706263 6.431107 -0.537989 O 1.170029 6.803912 5.973360 -0.480845 O 2.012272 1.922526 11.012963 -0.537418 O 0.666343 1.894617 9.229604 -0.491389 O -0.010080 3.991075 11.413583 -0.546487 O 0.053363 5.900423 12.548527 -0.496778 O 2.577127 3.659675 13.060187 -0.541783 O 2.072552 5.444090 0.072614 -0.496690 O 9.075332 1.425263 11.736913 -0.545630 O 8.824626 10.883393 12.796467 -0.491969 O 9.584749 3.242518 14.274028 -0.547863 O 8.782133 1.697497 0.545410 -0.492155 O 1.578254 0.838489 13.736361 -0.537976 O 3.770971 0.936138 13.278614 -0.480966 O 6.953272 3.270752 10.902799 -0.537332 O 5.607343 3.298661 12.686158 -0.491421 O 4.930920 1.202203 10.502179 -0.546503 O 4.994363 10.691155 9.367235 -0.496808 O 7.518127 1.533603 8.855575 -0.541764 O 7.013552 0.086436 7.232640 -0.496722 O 4.134332 3.768015 10.178849 -0.545595 O 3.883626 5.708185 9.119295 -0.491992 O 4.643749 1.950760 7.641734 -0.547829 O 3.841133 3.833029 6.759844 -0.492195 O 6.519254 4.354789 8.179401 -0.538021 O 8.711971 4.257140 8.637148 -0.480993 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 9.076321 8.573181 1.928003 0.922962 89.719184 0.19922807E+04 0.65203526E+05 17.629808 15.591680 0.242684 1.877255 0.999138 53.268711 153.580336 0.408996 0.457580 -1.092443 -0.002424 -0.005419 0.009457 0.011166 -0.049666 -0.004127 0.062406 -0.042519 0.115057 -0.083118 -0.010901 0.094018 19.452919 21.035198 -0.725020 -0.510096 17.917503 -0.333073 19.406055 3.814812 2 Fe 8.840931 2.733749 10.039903 0.939599 112.745691 0.23814937E+04 0.80785354E+05 19.774322 16.593097 0.278914 1.897371 0.998491 52.314215 149.214989 0.416472 0.433548 -1.117039 0.003700 0.006963 -0.004706 0.009182 0.074432 -0.078526 -0.030065 0.108989 0.293414 -0.141527 -0.017168 0.158695 22.937948 28.017286 -0.857120 6.196499 17.685891 -0.255501 23.110668 3.848332 3 Fe 4.135321 8.355645 5.377251 0.923054 89.709169 0.19920067E+04 0.65192756E+05 17.629165 15.591142 0.242434 1.877201 0.999138 53.265069 153.571119 0.408979 0.457611 -1.092417 -0.002419 0.005422 -0.009472 0.011179 0.049662 0.004251 0.062432 -0.042269 0.115159 -0.083071 -0.010985 0.094056 19.452189 21.034425 0.724948 0.510125 17.916779 -0.332951 19.405363 3.814634 4 Fe 3.899931 2.459529 11.875859 0.939675 112.753105 0.23816831E+04 0.80792427E+05 19.774041 16.592874 0.279076 1.897423 0.998490 52.315876 149.214549 0.416513 0.433501 -1.117082 0.003664 -0.006908 0.004715 0.009132 -0.074500 0.077920 -0.029954 0.107547 0.294266 -0.141309 -0.016813 0.158122 22.937590 28.017005 0.856978 -6.196332 17.685531 -0.255325 23.110232 3.848687 5 Fe 0.805679 2.487871 12.682505 0.923018 89.711973 0.19920837E+04 0.65195826E+05 17.629383 15.591323 0.242616 1.877243 0.999138 53.266383 153.574917 0.408982 0.457604 -1.092422 0.002413 0.005381 -0.009477 0.011163 -0.049809 -0.003522 0.062234 -0.042301 0.114910 -0.083412 -0.010217 0.093629 19.452434 21.034732 -0.724845 -0.509900 17.917055 -0.332994 19.405517 3.814710 6 Fe 1.041069 8.327303 4.570605 0.939774 112.734655 0.23812039E+04 0.80773323E+05 19.773472 16.592422 0.278814 1.897364 0.998491 52.310294 149.203310 0.416467 0.433565 -1.117024 -0.003632 -0.006829 0.004736 0.009070 0.074270 -0.077426 -0.030542 0.106486 0.297294 -0.141263 -0.016988 0.158252 22.936934 28.016466 -0.856949 6.195918 17.684988 -0.255088 23.109348 3.848597 7 Fe 5.746679 2.705407 9.233257 0.922879 89.699931 0.19917725E+04 0.65184314E+05 17.629476 15.591440 0.242235 1.877138 0.999140 53.262639 153.571931 0.408920 0.457682 -1.092355 0.002407 -0.005401 0.009402 0.011107 0.049281 0.004090 0.062417 -0.042387 0.115675 -0.082858 -0.011072 0.093930 19.452528 21.034892 0.724928 0.509867 17.917161 -0.333029 19.405531 3.814052 8 Fe 5.982069 8.601523 2.734649 0.939767 112.733376 0.23811728E+04 0.80772061E+05 19.773417 16.592390 0.278743 1.897348 0.998491 52.309641 149.201603 0.416464 0.433569 -1.117021 -0.003669 0.006875 -0.004743 0.009123 -0.074299 0.078220 -0.030184 0.106112 0.295367 -0.140924 -0.017516 0.158440 22.936851 28.016401 0.857064 -6.195827 17.684920 -0.255310 23.109232 3.848679 9 Fe 0.000000 5.699150 0.000000 0.962516 102.314746 0.22361960E+04 0.74796240E+05 18.684977 16.162930 0.277766 1.901599 0.998292 51.864118 147.693085 0.417998 0.438088 -1.112283 0.000002 -0.000006 -0.000001 0.000007 -0.006975 0.144442 -0.041473 0.047728 -0.046657 -0.144198 -0.016152 0.160350 21.085265 18.530813 -0.793263 -1.198971 25.160692 5.315111 19.564291 3.888530 10 Fe 4.941000 -0.168624 7.305254 0.962623 102.324371 0.22364424E+04 0.74805311E+05 18.684678 16.162671 0.278058 1.901696 0.998290 51.865716 147.690496 0.418053 0.438026 -1.112341 0.000005 0.000006 0.000003 0.000008 0.008217 -0.144849 -0.041033 0.047639 -0.045223 -0.143961 -0.017050 0.161011 21.084899 18.530760 0.793263 1.198971 25.160228 5.314804 19.563709 3.889056 11 Fe 0.000000 0.000000 0.000000 0.987527 113.497087 0.24286427E+04 0.82598223E+05 19.684741 16.644000 0.274694 1.902541 0.998534 51.418238 145.743801 0.421033 0.427743 -1.123405 -0.000010 -0.000011 0.000005 0.000015 0.095393 -0.063586 0.018756 -0.072654 -0.013041 -0.131552 0.022775 0.108777 22.587414 19.510404 0.696750 -0.889057 26.824780 -7.110234 21.427057 3.917648 12 Fe 4.941000 5.530526 7.305254 0.987677 113.509332 0.24289463E+04 0.82609242E+05 19.683978 16.643348 0.275130 1.902684 0.998532 51.420910 145.741121 0.421115 0.427656 -1.123488 -0.000006 -0.000009 -0.000003 0.000011 -0.095678 0.063559 0.018729 -0.072611 -0.014211 -0.131643 0.022435 0.109208 22.586501 19.509808 -0.696671 0.888995 26.823538 -7.109713 21.426158 3.918253 13 H 7.435217 9.675652 5.348907 0.029732 1.203024 0.84015290E+01 0.84160675E+02 1.907958 1.717505 -1.221797 2.274550 0.994825 4.037495 11.717393 0.464394 1.316646 -0.698345 -0.044448 0.021273 0.035426 0.060689 -0.005640 -0.004606 -0.003695 0.007924 0.001631 -0.010019 0.002308 0.007711 2.021491 2.397039 -0.373184 -0.627630 1.628505 0.336641 2.038928 0.000885 14 H 0.247050 5.333772 3.879090 0.034910 1.282276 0.93595795E+01 0.93306710E+02 1.780554 1.660715 -0.785590 2.477243 0.999548 3.443833 8.986179 0.556012 1.105007 -0.753207 0.011462 -0.036823 0.048376 0.061867 -0.003740 0.000749 -0.008205 -0.013826 -0.002125 -0.008019 -0.005035 0.013054 1.814371 1.443123 -0.065124 0.197934 1.695957 -0.416205 2.304034 0.001544 15 H 6.114982 6.355449 0.553738 0.030803 1.283598 0.92039943E+01 0.92305083E+02 1.845056 1.691234 -0.922806 2.412401 0.998540 3.636078 9.837316 0.524076 1.165366 -0.735745 -0.055980 -0.013359 -0.011177 0.058627 0.006671 0.003933 0.001353 0.005624 -0.004086 -0.006810 -0.002621 0.009431 1.906730 2.690237 0.209679 0.119965 1.511045 0.160515 1.518909 0.001262 16 H 1.857816 11.095242 3.401326 0.027804 1.282759 0.92862202E+01 0.93392638E+02 1.855161 1.708222 -0.737981 2.496996 0.999596 3.608971 9.796798 0.516834 1.178368 -0.733270 0.037905 0.023231 0.039632 0.059559 0.004840 0.006419 0.004896 -0.001982 -0.005822 -0.007523 -0.003307 0.010830 1.917039 1.976835 0.214991 0.654776 1.562398 0.179120 2.211884 0.001283 17 H 1.661164 7.663820 13.646214 0.028949 1.411408 0.10470942E+02 0.10803691E+03 1.943332 1.789858 -0.949888 2.398820 0.998253 3.666656 9.936714 0.517413 1.147315 -0.741460 0.043031 -0.025526 -0.041345 0.064905 -0.003039 -0.015686 0.000924 0.010080 0.002366 -0.013316 -0.005550 0.018865 2.003415 1.937654 -0.415157 -0.389678 2.179977 0.436694 1.892615 0.001248 18 H 6.918388 11.297806 0.156332 0.035372 1.318153 0.94465387E+01 0.95758949E+02 1.906351 1.734649 -1.105538 2.335524 0.996381 3.730879 10.288965 0.505845 1.194487 -0.728139 -0.017439 0.047307 -0.039648 0.064141 -0.007420 0.003822 -0.009588 -0.005531 -0.001587 -0.009397 -0.005462 0.014858 1.991278 1.640119 -0.071186 0.071762 2.249302 -0.742843 2.084412 0.001551 19 H 2.494217 7.253174 1.956347 0.029731 1.203015 0.84014643E+01 0.84159961E+02 1.907958 1.717506 -1.221841 2.274534 0.994824 4.037494 11.717429 0.464390 1.316658 -0.698342 -0.044448 -0.021276 -0.035425 0.060690 0.005640 0.004607 -0.003695 0.007918 0.001624 -0.010019 0.002308 0.007711 2.021491 2.397041 0.373184 0.627629 1.628505 0.336640 2.038928 0.000877 20 H 5.188050 0.196754 3.426164 0.034912 1.282190 0.93587782E+01 0.93296641E+02 1.780477 1.660647 -0.785598 2.477253 0.999548 3.443674 8.985638 0.556023 1.105011 -0.753207 0.011464 0.036825 -0.048381 0.061873 0.003742 -0.000749 -0.008206 -0.013823 -0.002126 -0.008020 -0.005036 0.013055 1.814291 1.443066 0.065121 -0.197923 1.695883 -0.416184 2.303924 0.001534 21 H 1.173982 10.573377 6.751516 0.030809 1.283617 0.92041734E+01 0.92307582E+02 1.845095 1.691266 -0.922849 2.412381 0.998539 3.636121 9.837558 0.524063 1.165388 -0.735740 -0.055980 0.013363 0.011176 0.058628 -0.006669 -0.003930 0.001356 0.005627 -0.004092 -0.006807 -0.002624 0.009430 1.906773 2.690306 -0.209685 -0.119968 1.511074 0.160522 1.518939 0.001290 22 H 6.798816 5.833584 3.903928 0.027822 1.282737 0.92860324E+01 0.93390282E+02 1.855136 1.708201 -0.737994 2.496992 0.999596 3.608948 9.796713 0.516839 1.178363 -0.733271 0.037903 -0.023230 -0.039632 0.059557 -0.004839 -0.006419 0.004895 -0.001983 -0.005820 -0.007522 -0.003306 0.010829 1.917012 1.976807 -0.214985 -0.654762 1.562378 0.179114 2.211852 0.001275 23 H 6.602164 8.927758 8.269548 0.028986 1.411401 0.10470886E+02 0.10803623E+03 1.943319 1.789847 -0.949978 2.398783 0.998252 3.666653 9.936714 0.517417 1.147306 -0.741461 0.043033 0.025525 0.041347 0.064907 0.003043 0.015684 0.000927 0.010086 0.002381 -0.013312 -0.005555 0.018867 2.003401 1.937639 0.415152 0.389672 2.179962 0.436689 1.892601 0.001269 24 H 1.977388 5.631020 7.148922 0.035407 1.318102 0.94461111E+01 0.95753710E+02 1.906316 1.734619 -1.105516 2.335545 0.996382 3.730794 10.288745 0.505845 1.194501 -0.728136 -0.017437 -0.047312 0.039649 0.064144 0.007421 -0.003821 -0.009586 -0.005534 -0.001582 -0.009395 -0.005462 0.014857 1.991239 1.640089 0.071186 -0.071762 2.249258 -0.742823 2.084372 0.001577 25 H 2.446783 1.385400 9.261601 0.029739 1.202955 0.84009390E+01 0.84153314E+02 1.907898 1.717454 -1.221814 2.274559 0.994825 4.037328 11.716819 0.464397 1.316660 -0.698342 0.044454 -0.021276 -0.035424 0.060693 -0.005635 -0.004610 -0.003697 0.007907 0.001615 -0.010016 0.002308 0.007707 2.021425 2.396960 -0.373170 -0.627608 1.628456 0.336627 2.038859 0.000861 26 H 9.634950 5.727280 10.731418 0.034916 1.282240 0.93592152E+01 0.93301691E+02 1.780479 1.660650 -0.785700 2.477198 0.999547 3.443763 8.985779 0.556042 1.104964 -0.753219 -0.011463 0.036828 -0.048383 0.061876 -0.003743 0.000749 -0.008209 -0.013823 -0.002123 -0.008021 -0.005036 0.013057 1.814293 1.443070 -0.065121 0.197923 1.695884 -0.416179 2.303923 0.001495 27 H 3.767018 4.705603 14.056770 0.030797 1.283626 0.92042703E+01 0.92308911E+02 1.845116 1.691285 -0.922768 2.412420 0.998540 3.636141 9.837671 0.524054 1.165402 -0.735737 0.055979 0.013361 0.011176 0.058627 0.006671 0.003930 0.001354 0.005623 -0.004092 -0.006809 -0.002622 0.009430 1.906793 2.690333 0.209687 0.119970 1.511091 0.160525 1.518956 0.001254 28 H 8.024184 -0.034190 11.209182 0.027779 1.282919 0.92876566E+01 0.93410746E+02 1.855308 1.708348 -0.738154 2.496899 0.999595 3.609265 9.797805 0.516818 1.178359 -0.733271 -0.037897 -0.023229 -0.039630 0.059551 0.004838 0.006420 0.004900 -0.001978 -0.005820 -0.007523 -0.003308 0.010831 1.917196 1.976996 0.215013 0.654853 1.562515 0.179133 2.212077 0.001228 29 H 8.220836 3.397232 0.964294 0.028938 1.411471 0.10471517E+02 0.10804455E+03 1.943408 1.789921 -0.949930 2.398798 0.998252 3.666747 9.937106 0.517397 1.147332 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1.780372 1.660556 -0.785601 2.477253 0.999548 3.443584 8.985129 0.556061 1.104959 -0.753221 -0.011462 -0.036827 0.048386 0.061878 0.003741 -0.000749 -0.008208 -0.013825 -0.002118 -0.008021 -0.005036 0.013057 1.814181 1.442992 0.065116 -0.197905 1.695782 -0.416145 2.303768 0.001480 33 H 8.708018 0.487675 7.858992 0.030798 1.283686 0.92047961E+01 0.92315590E+02 1.845174 1.691334 -0.922811 2.412394 0.998540 3.636251 9.838074 0.524046 1.165402 -0.735736 0.055977 -0.013359 -0.011175 0.058624 -0.006671 -0.003931 0.001354 0.005623 -0.004088 -0.006810 -0.002621 0.009431 1.906857 2.690436 -0.209697 -0.119975 1.511134 0.160534 1.519000 0.001278 34 H 3.083184 5.227468 10.706580 0.027804 1.282837 0.92869079E+01 0.93401168E+02 1.855216 1.708269 -0.738055 2.496952 0.999596 3.609110 9.797220 0.516835 1.178345 -0.733275 -0.037898 0.023228 0.039633 0.059553 -0.004837 -0.006420 0.004897 -0.001982 -0.005817 -0.007523 -0.003306 0.010829 1.917099 1.976896 -0.214998 -0.654806 1.562441 0.179123 2.211958 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-0.049082 0.134498 7.281528 9.427786 -1.027876 0.463173 4.132109 1.131732 8.284689 -0.011623 38 C 0.080044 5.811022 3.098743 0.523356 18.700796 0.20420548E+03 0.40265231E+04 6.343768 4.978262 0.376609 2.187752 0.999823 21.893229 60.144831 0.682533 0.455113 -1.027360 -0.006815 0.043008 -0.047449 0.064402 0.003260 -0.032613 -0.025367 0.175260 -0.185002 -0.087191 -0.037319 0.124510 6.984462 3.947466 0.200252 0.810747 8.516431 1.632134 8.489490 -0.006482 39 C 7.016220 6.552356 0.664778 0.524027 19.629025 0.20184597E+03 0.39664309E+04 6.538665 4.925367 0.477340 2.221957 0.999849 21.795621 59.675182 0.691573 0.450701 -1.030389 0.062456 0.029418 0.006493 0.069342 0.001995 0.020163 -0.104282 -0.085817 0.058233 -0.086094 -0.045552 0.131646 7.429650 7.904381 -0.650132 -1.039778 7.008119 3.661618 7.376449 -0.013615 40 C 1.279719 10.798418 2.735233 0.525889 18.632499 0.19977004E+03 0.39128081E+04 6.295639 4.891418 0.575279 2.256503 0.999782 21.642032 59.024791 0.696270 0.449128 -1.032001 -0.045027 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5.114700 0.212862 2.138020 0.999477 22.055138 61.500538 0.662633 0.463265 -1.019995 0.045721 0.017936 0.049156 0.069487 -0.045364 0.029005 -0.041130 -0.171388 -0.153637 -0.085425 -0.049093 0.134518 7.281562 9.427846 1.027880 -0.463187 4.132119 1.131730 8.284720 -0.011587 44 C 5.021044 11.117804 4.206511 0.523400 18.699703 0.20419155E+03 0.40261695E+04 6.343509 4.978084 0.376811 2.187840 0.999823 21.892138 60.140732 0.682549 0.455112 -1.027363 -0.006828 -0.043013 0.047444 0.064402 -0.003261 0.032604 -0.025362 0.175274 -0.185037 -0.087192 -0.037327 0.124519 6.984162 3.947317 -0.200237 -0.810706 8.516066 1.632028 8.489101 -0.006436 45 C 2.075220 10.376470 6.640476 0.524003 19.629395 0.20185026E+03 0.39665333E+04 6.538690 4.925375 0.477479 2.221994 0.999849 21.795981 59.676165 0.691582 0.450693 -1.030395 0.062461 -0.029396 -0.006502 0.069338 -0.001999 -0.020170 -0.104267 -0.085806 0.058222 -0.086090 -0.045538 0.131628 7.429687 7.904436 0.650133 1.039781 7.008155 3.661635 7.376469 -0.013551 46 C 6.220719 6.130408 4.570021 0.525924 18.632582 0.19977099E+03 0.39128389E+04 6.295704 4.891467 0.575202 2.256477 0.999782 21.642155 59.025591 0.696257 0.449135 -1.031995 -0.045023 0.030172 0.038883 0.066703 0.051754 0.067879 0.057292 0.108889 -0.081079 -0.092095 -0.041811 0.133907 6.990369 5.196565 -0.844446 -1.728466 7.975087 -2.391384 7.799456 -0.016462 47 C 6.009244 8.441274 7.741378 0.539618 19.243244 0.20559801E+03 0.40756549E+04 6.558495 5.048111 0.217658 2.137229 0.999706 22.067297 61.510519 0.664749 0.464804 -1.018256 -0.054359 -0.022619 -0.031465 0.066758 -0.001506 -0.080377 0.007390 0.137124 0.119830 -0.089066 -0.035872 0.124939 7.351695 5.354295 -0.178251 1.585288 11.193003 -0.538926 5.507788 -0.012023 48 C 2.142418 6.330380 6.558073 0.537354 19.617898 0.21009698E+03 0.41760684E+04 6.602509 5.073630 0.216765 2.134991 0.999733 21.982269 60.813485 0.670671 0.459461 -1.023984 0.023901 0.050636 -0.037985 0.067662 -0.001363 -0.035094 0.096766 -0.096010 0.143359 -0.091621 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6.602767 5.073794 0.216584 2.134909 0.999733 21.983404 60.817435 0.670661 0.459460 -1.023984 -0.023908 0.050660 -0.037990 0.067685 0.001343 0.035097 0.096739 -0.095978 0.143290 -0.091614 -0.045359 0.136973 7.377690 9.366361 0.601880 -1.537818 6.482004 -2.744966 6.284706 -0.001185 55 C 6.694067 3.482774 12.126868 0.531672 19.207788 0.21173874E+03 0.42246509E+04 6.558070 5.114362 0.213280 2.138177 0.999479 22.053615 61.494155 0.662677 0.463248 -1.020010 -0.045708 -0.017935 -0.049150 0.069474 -0.045378 0.029021 -0.041158 -0.171415 -0.153653 -0.085449 -0.049104 0.134553 7.281022 9.427103 1.027806 -0.463142 4.131847 1.131636 8.284117 -0.011542 56 C 4.860956 -0.056752 10.403997 0.523416 18.699727 0.20419199E+03 0.40261743E+04 6.343494 4.978083 0.376777 2.187827 0.999823 21.892044 60.140156 0.682551 0.455110 -1.027365 0.006841 0.043014 -0.047448 0.064407 -0.003262 0.032608 -0.025374 0.175279 -0.185027 -0.087203 -0.037319 0.124522 6.984146 3.947319 -0.200249 -0.810702 8.516056 1.632085 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0.045765 0.054592 9.236795 5.301183 -0.755971 -0.896276 9.243408 4.916901 13.165795 0.028566 101 O 7.518127 1.533603 8.855575 -0.541764 43.268397 0.64020965E+03 0.16088916E+05 9.824213 7.869120 0.010125 2.048018 0.996489 28.201952 75.977293 0.671955 0.362712 -1.135230 0.000522 -0.045897 -0.049940 0.067829 -0.001615 -0.024882 0.001530 -0.095648 0.155084 -0.078446 0.021899 0.056547 11.287158 9.284827 -0.589053 0.489214 12.067439 6.311238 12.509208 0.046626 102 O 7.013552 0.086436 7.232640 -0.496722 34.715882 0.48281739E+03 0.11283917E+05 8.419728 6.780302 0.411053 2.200094 0.997468 26.421618 68.184249 0.733977 0.357064 -1.142038 0.020782 0.043794 0.027259 0.055614 0.051941 0.051321 -0.024256 -0.049242 0.033901 -0.093511 0.038764 0.054746 9.550451 10.298458 3.288004 3.190795 9.106026 4.191984 9.246869 0.030600 103 O 4.134332 3.768015 10.178849 -0.545595 40.544728 0.65581674E+03 0.16592407E+05 9.395005 7.996779 -0.141319 1.998158 0.996462 28.349522 76.809555 0.662064 0.365661 -1.132133 -0.020479 0.058847 -0.021880 0.066038 0.003144 0.050243 0.002430 -0.042154 -0.182474 -0.087026 0.034626 0.052400 10.267277 8.498558 -2.782934 -0.696318 14.010508 -2.758720 8.292765 0.047230 104 O 3.883626 5.708185 9.119295 -0.491992 31.649215 0.43155033E+03 0.97958899E+04 7.827414 6.330931 0.523058 2.229045 0.999119 26.132387 66.223855 0.774745 0.348285 -1.150429 0.008089 -0.036941 0.035729 0.052025 0.062172 0.040318 -0.049226 0.029700 0.073086 -0.106931 0.051454 0.055477 8.838689 5.599907 0.963171 -1.900405 9.053517 -5.023812 11.862644 0.029778 105 O 4.643749 1.950760 7.641734 -0.547829 40.743402 0.65682503E+03 0.16658221E+05 9.520232 8.034792 -0.248937 1.965041 0.995642 28.571926 78.023712 0.655234 0.368579 -1.127584 -0.026281 0.041353 -0.046292 0.067407 -0.032578 -0.012189 -0.043015 0.051723 0.059314 -0.072604 0.028010 0.044593 10.526072 8.632773 -2.093393 2.989465 12.847703 -0.901431 10.097741 0.053283 106 O 3.841133 3.833029 6.759844 -0.492195 34.717942 0.46237296E+03 0.10692455E+05 8.414245 6.610486 0.520852 2.234944 0.998514 26.256119 67.453483 0.747335 0.354410 -1.143892 0.017455 -0.052873 0.004487 0.055861 -0.009552 -0.077672 -0.005348 -0.048728 -0.056616 -0.095450 0.034291 0.061159 9.685645 5.687738 0.212067 0.287962 17.788102 -1.443175 5.581097 0.030885 107 O 6.519254 4.354789 8.179401 -0.538021 39.590162 0.62338590E+03 0.15573908E+05 9.271693 7.776024 -0.220374 1.977527 0.995966 28.108664 75.688916 0.674025 0.363739 -1.133573 0.063452 0.009838 -0.003985 0.064333 0.017787 -0.012474 0.058950 0.051804 -0.007828 -0.078027 0.031460 0.046566 10.216422 14.150844 1.078684 0.598440 9.213963 -2.612352 7.284458 0.052575 108 O 8.711971 4.257140 8.637148 -0.480993 31.488693 0.43410177E+03 0.98657098E+04 7.815408 6.360045 0.607118 2.268774 0.998980 25.801234 65.367239 0.771275 0.349430 -1.149792 -0.051391 0.002982 -0.018124 0.054575 -0.064122 0.046113 0.039663 -0.018161 0.067416 -0.105016 0.051457 0.053558 8.754379 10.524409 -2.595899 3.706890 7.158587 -2.994240 8.580140 0.034140 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 47.999055 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= 28572 The rms potential error without charges in kcal/mol is= 3.11911 The rms potential error with partial charges in kcal/mol is= 0.79263 The RRMSE value at monopole order= 0.25412 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.77766 The RRMSE value at monopole order with cloud penetration is= 0.24932 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.72660 The RRMSE value at dipole order= 0.23295 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.70724 The RRMSE value at dipole order with cloud penetration= 0.22675 ****************************************************** 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.