54 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 6.910700 0.000000 0.000000 }, { -2.303567 15.070058 0.000000 }, { 2.303567 7.535025 13.051056 }] Fe 5.934218 14.663918 7.670106 0.906419 Fe 3.630651 14.380600 9.567729 0.906164 Fe 1.327085 16.165648 8.864277 0.906098 Fe 0.976482 7.941165 5.380950 0.906417 Fe 3.280049 8.224483 3.483327 0.906176 Fe 5.583615 6.439435 4.186779 0.906093 H 5.648346 4.517248 7.022773 0.123845 H 1.041212 11.358301 5.627615 0.124321 H 3.344779 6.729534 0.400667 0.123988 H 1.262354 18.087835 6.028283 0.123844 H 5.869488 11.246782 7.423441 0.124320 H 3.565921 15.875549 12.650389 0.123988 C 3.835438 17.100746 8.082519 0.708216 C 4.982615 17.898706 7.193742 -0.184532 C -0.594320 17.618403 7.000586 0.316329 C 6.719504 4.053843 6.867466 -0.225332 C 1.531872 13.519347 7.251167 0.709223 C 2.679048 12.350664 7.004502 -0.186179 C 4.012813 12.323538 7.343829 0.317658 C 2.112371 11.455503 6.106589 -0.225707 C 6.139005 14.590073 10.768426 0.708967 C 7.286181 14.960796 11.903868 -0.185175 C 1.709247 15.268226 11.757696 0.315051 C 4.415937 7.095737 0.077001 -0.224886 C 3.075262 5.504337 4.968537 0.708221 C 1.928085 4.706377 5.857314 -0.184531 C 7.505020 4.986680 6.050470 0.316330 C 0.191196 18.551240 6.183590 -0.225327 C 5.378828 9.085736 5.799889 0.709227 C 4.231652 10.254419 6.046554 -0.186183 C 2.897887 10.281545 5.707227 0.317663 C 4.798329 11.149580 6.944467 -0.225702 C 0.771695 8.015010 2.282630 0.708971 C -0.375481 7.644287 1.147188 -0.185172 C 5.201453 7.336857 1.293360 0.315050 C 2.494763 15.509346 12.974055 -0.224883 O 4.471223 16.155853 8.466220 -0.611015 O 2.778101 17.390091 8.223470 -0.475770 O -0.076018 16.485888 7.346439 -0.557785 O 2.167656 14.324088 7.877617 -0.611853 O 0.474535 13.496742 6.930111 -0.476126 O 4.531116 13.189312 8.151690 -0.557999 O 6.774790 14.730225 9.758275 -0.611338 O 5.081668 14.323333 10.948531 -0.476192 O 2.227549 15.534966 10.603983 -0.556395 O 2.439477 6.449230 4.584836 -0.611021 O 4.132599 5.214992 4.827586 -0.475778 O 6.986718 6.119195 5.704617 -0.557777 O 4.743044 8.280995 5.173439 -0.611863 O 6.436165 9.108341 6.120945 -0.476126 O 2.379584 9.415771 4.899366 -0.557999 O 0.135910 7.874858 3.292781 -0.611346 O 1.829032 8.281750 2.102525 -0.476197 O 4.683151 7.070117 2.447073 -0.556387 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 5.934218 14.663918 7.670106 0.906419 146.627080 0.29938168E+04 0.10656450E+06 21.482644 17.024875 0.335065 1.914020 0.999287 52.076893 147.713631 0.473963 0.363056 -1.178349 -0.028198 -0.012130 -0.072895 0.079095 0.014757 0.051009 0.027343 -0.221964 0.072677 -0.139183 0.027218 0.111965 27.554375 33.416668 1.743903 -1.431754 34.080733 1.493774 15.165725 3.806356 2 Fe 3.630651 14.380600 9.567729 0.906164 146.481849 0.29901066E+04 0.10639495E+06 21.464980 17.011120 0.341016 1.915783 0.999265 52.058903 147.616242 0.474309 0.362920 -1.178509 -0.028199 -0.057915 0.046318 0.079339 0.036869 -0.038121 0.018515 -0.143403 0.312664 -0.139777 0.027581 0.112195 27.531338 33.388105 -2.108143 -0.784263 18.584664 7.435264 30.621246 3.804203 3 Fe 1.327085 16.165648 8.864277 0.906098 146.647585 0.29941225E+04 0.10657856E+06 21.484676 17.025667 0.335877 1.914237 0.999286 52.080085 147.726945 0.473954 0.363053 -1.178346 -0.028343 0.068615 0.026406 0.078795 -0.051650 -0.012880 -0.045613 -0.190277 0.168732 -0.139368 0.027607 0.111761 27.558270 33.422526 0.371747 2.221896 21.192760 -8.937688 28.059524 3.805883 4 Fe 0.976482 7.941165 5.380950 0.906417 146.626183 0.29937928E+04 0.10656354E+06 21.482698 17.024921 0.335033 1.914013 0.999287 52.076349 147.712517 0.473958 0.363061 -1.178343 0.028199 0.012128 0.072889 0.079089 0.014772 0.051073 0.027357 -0.221881 0.072569 -0.139168 0.027208 0.111961 27.554444 33.416761 1.743894 -1.431731 34.080803 1.493789 15.165769 3.806302 5 Fe 3.280049 8.224483 3.483327 0.906176 146.481388 0.29900983E+04 0.10639430E+06 21.464593 17.010820 0.341102 1.915807 0.999265 52.059735 147.617048 0.474326 0.362908 -1.178522 0.028203 0.057918 -0.046321 0.079344 0.036819 -0.038168 0.018482 -0.143310 0.312716 -0.139734 0.027517 0.112217 27.530826 33.387480 -2.108089 -0.784216 18.584328 7.435129 30.620670 3.804320 6 Fe 5.583615 6.439435 4.186779 0.906093 146.649182 0.29941625E+04 0.10658019E+06 21.484625 17.025617 0.335931 1.914249 0.999286 52.080936 147.728827 0.473962 0.363046 -1.178354 0.028335 -0.068614 -0.026399 0.078788 -0.051693 -0.012696 -0.045582 -0.190197 0.168530 -0.139278 0.027534 0.111744 27.558209 33.422434 0.371783 2.221867 21.192705 -8.937668 28.059490 3.805905 7 H 5.648346 4.517248 7.022773 0.123845 2.332266 0.20592239E+02 0.25071649E+03 2.677991 2.474155 -1.583169 2.069867 0.993004 4.421716 12.867402 0.451279 1.114760 -0.749462 -0.044329 0.038085 0.001539 0.058462 -0.015835 -0.008714 -0.001316 0.004616 -0.045943 -0.019936 -0.004578 0.024513 2.804254 3.698396 -0.463002 -0.105984 2.593435 -0.277906 2.120930 -0.000165 8 H 1.041212 11.358301 5.627615 0.124321 2.324100 0.20504627E+02 0.24935683E+03 2.670184 2.467656 -1.585282 2.069325 0.993174 4.415543 12.837355 0.452260 1.113649 -0.749730 -0.044030 -0.017738 -0.033701 0.058216 0.000367 0.018098 0.009507 0.018859 -0.002811 -0.019858 -0.004628 0.024485 2.795544 3.685166 0.139119 0.451801 2.472664 0.341913 2.228803 -0.000166 9 H 3.344779 6.729534 0.400667 0.123988 2.328711 0.20552502E+02 0.25008721E+03 2.674078 2.470829 -1.586519 2.068878 0.993159 4.418419 12.849929 0.451885 1.113914 -0.749678 -0.044201 -0.020439 0.032276 0.058423 0.015332 -0.009290 -0.008296 0.021246 0.003515 -0.019779 -0.004625 0.024404 2.799920 3.692094 0.322628 -0.347221 1.995972 -0.065517 2.711694 -0.000165 10 H 1.262354 18.087835 6.028283 0.123844 2.332277 0.20592364E+02 0.25071849E+03 2.678006 2.474167 -1.583166 2.069869 0.993004 4.421721 12.867445 0.451277 1.114765 -0.749461 0.044329 -0.038085 -0.001539 0.058462 -0.015835 -0.008715 -0.001317 0.004615 -0.045945 -0.019937 -0.004576 0.024513 2.804270 3.698421 -0.463006 -0.105985 2.593449 -0.277908 2.120940 -0.000165 11 H 5.869488 11.246782 7.423441 0.124320 2.324127 0.20504916E+02 0.24936118E+03 2.670203 2.467671 -1.585287 2.069320 0.993174 4.415570 12.837452 0.452259 1.113648 -0.749730 0.044031 0.017738 0.033701 0.058216 0.000367 0.018099 0.009507 0.018860 -0.002811 -0.019858 -0.004628 0.024486 2.795565 3.685196 0.139121 0.451807 2.472681 0.341917 2.228817 -0.000165 12 H 3.565921 15.875549 12.650389 0.123988 2.328684 0.20552195E+02 0.25008239E+03 2.674050 2.470805 -1.586512 2.068882 0.993159 4.418397 12.849812 0.451889 1.113909 -0.749679 0.044202 0.020439 -0.032276 0.058423 0.015333 -0.009289 -0.008295 0.021246 0.003517 -0.019780 -0.004624 0.024404 2.799889 3.692048 0.322623 -0.347217 1.995954 -0.065517 2.711664 -0.000165 13 C 3.835438 17.100746 8.082519 0.708216 20.168848 0.18651752E+03 0.36140933E+04 6.955143 4.961222 -0.056970 2.077736 0.999115 20.460884 56.673952 0.638760 0.494868 -1.000867 -0.028837 -0.026673 0.047081 0.061316 0.011973 0.054371 0.076490 -0.051884 0.200260 -0.084934 -0.044452 0.129386 8.581087 11.819567 -0.188456 -1.697871 8.438305 -2.588894 5.485390 0.003353 14 C 4.982615 17.898706 7.193742 -0.184532 51.545857 0.56221779E+03 0.14005170E+05 11.881752 7.855896 -0.080907 1.933430 0.999020 30.878067 89.481997 0.597316 0.411641 -1.074140 0.019368 0.016859 -0.014460 0.029470 -0.005641 0.014109 -0.031686 -0.130334 0.050518 -0.075742 0.000567 0.075176 16.192692 18.159083 -0.191793 -2.934709 20.170886 -7.558873 10.248107 0.016964 15 C -0.594320 17.618403 7.000586 0.316329 35.268814 0.33683450E+03 0.74757611E+04 9.607494 6.322584 -0.174843 1.962743 0.999463 25.391922 72.376778 0.620102 0.445045 -1.040190 0.027239 -0.087194 0.017864 0.093080 -0.024869 0.010516 -0.002379 -0.046603 -0.000944 -0.036075 0.000668 0.035407 12.997817 12.837520 -1.952826 -0.723104 17.627268 -6.613462 8.528663 0.011323 16 C 6.719504 4.053843 6.867466 -0.225332 52.565063 0.59807281E+03 0.15154285E+05 11.890377 7.997266 0.024866 1.939108 0.999690 32.805167 96.375092 0.602788 0.401015 -1.079482 0.000213 -0.034209 0.030062 0.045541 -0.008060 0.007568 0.017062 0.007800 -0.009256 -0.023940 0.009556 0.014384 16.028876 13.885580 -0.895779 -1.563479 23.167575 -9.167287 11.033474 0.013686 17 C 1.531872 13.519347 7.251167 0.709223 20.163114 0.18645643E+03 0.36125472E+04 6.953428 4.960106 -0.048626 2.080285 0.999084 20.456063 56.654348 0.638902 0.494807 -1.000916 -0.029356 0.053958 0.000023 0.061426 0.041278 -0.037438 -0.069827 -0.042377 0.231669 -0.085218 -0.043741 0.128959 8.578875 11.815870 -1.376536 1.011654 8.464040 2.572323 5.456716 0.003351 18 C 2.679048 12.350664 7.004502 -0.186179 51.616077 0.56311909E+03 0.14033493E+05 11.891649 7.861993 -0.078482 1.933854 0.999035 30.906811 89.589294 0.597096 0.411620 -1.074135 0.018946 -0.020824 -0.007174 0.029053 0.015220 -0.002229 0.032071 -0.129454 0.057872 -0.076533 0.001649 0.074884 16.207389 18.168032 -2.451756 1.630771 19.299921 8.086993 11.154214 0.016970 19 C 4.012813 12.323538 7.343829 0.317658 35.211120 0.33624770E+03 0.74592548E+04 9.596704 6.316670 -0.173358 1.963631 0.999500 25.367062 72.281752 0.620471 0.444988 -1.040255 0.026666 0.058765 0.066757 0.092849 0.020823 0.016341 0.011827 -0.030425 0.047685 -0.035603 0.000173 0.035430 12.981897 12.818764 0.350444 2.049892 16.512251 7.237760 9.614676 0.011308 20 C 2.112371 11.455503 6.106589 -0.225707 52.613442 0.59876977E+03 0.15176512E+05 11.898545 8.003100 0.019739 1.937575 0.999734 32.821382 96.440322 0.602429 0.401133 -1.079392 0.001343 0.044088 0.015428 0.046729 0.010659 0.002802 -0.008231 0.022347 0.036520 -0.023635 0.009316 0.014319 16.040746 13.887357 -0.909289 1.554793 22.030405 9.848731 12.204476 0.013688 21 C 6.139005 14.590073 10.768426 0.708967 20.166215 0.18648612E+03 0.36134567E+04 6.955749 4.961613 -0.051230 2.079376 0.999145 20.458855 56.674456 0.638556 0.495029 -1.000751 -0.029202 -0.027053 -0.046762 0.061411 -0.052458 -0.016514 -0.006909 -0.171997 -0.165833 -0.084069 -0.044332 0.128401 8.581825 11.820779 1.564968 0.686096 3.981927 0.015884 9.942770 0.003347 22 C 7.286181 14.960796 11.903868 -0.185175 51.522158 0.56198800E+03 0.13997523E+05 11.876523 7.853220 -0.076383 1.934820 0.999033 30.873858 89.453370 0.597561 0.411528 -1.074251 0.020174 0.003899 0.021900 0.030030 -0.010215 -0.012370 -0.001541 -0.073958 0.220274 -0.076115 0.001652 0.074464 16.184711 18.148801 2.635838 1.302032 6.180221 -0.516624 24.225110 0.016957 23 C 1.709247 15.268226 11.757696 0.315051 35.327328 0.33746304E+03 0.74932564E+04 9.617289 6.328204 -0.177733 1.961562 0.999466 25.418357 72.470968 0.619863 0.445006 -1.040205 0.026185 0.028125 -0.083646 0.092051 0.003052 -0.026656 -0.009440 -0.026303 0.059131 -0.035853 0.000341 0.035512 13.012449 12.848730 1.603843 -1.331940 5.080362 -0.634020 21.108254 0.011331 24 C 4.415937 7.095737 0.077001 -0.224886 52.525805 0.59762213E+03 0.15139255E+05 11.882953 7.993198 0.021193 1.938158 0.999731 32.793038 96.312244 0.603090 0.400909 -1.079607 0.000571 -0.008496 -0.045024 0.045822 -0.002778 -0.010405 -0.008967 -0.006443 -0.049899 -0.023324 0.009164 0.014160 16.018128 13.873722 1.800128 0.007238 6.124545 -0.669867 28.056118 0.013681 25 C 3.075262 5.504337 4.968537 0.708221 20.168799 0.18651697E+03 0.36140814E+04 6.955142 4.961221 -0.057007 2.077725 0.999115 20.460875 56.673991 0.638758 0.494869 -1.000866 0.028837 0.026672 -0.047081 0.061316 0.011972 0.054368 0.076490 -0.051884 0.200265 -0.084933 -0.044452 0.129385 8.581087 11.819568 -0.188454 -1.697872 8.438303 -2.588893 5.485391 0.003353 26 C 1.928085 4.706377 5.857314 -0.184531 51.545756 0.56221637E+03 0.14005126E+05 11.881740 7.855888 -0.080908 1.933430 0.999020 30.878012 89.481791 0.597316 0.411641 -1.074140 -0.019367 -0.016857 0.014460 0.029468 -0.005640 0.014109 -0.031686 -0.130335 0.050516 -0.075742 0.000566 0.075176 16.192678 18.159065 -0.191787 -2.934710 20.170870 -7.558868 10.248099 0.016962 27 C 7.505020 4.986680 6.050470 0.316330 35.268637 0.33683278E+03 0.74757114E+04 9.607455 6.322562 -0.174810 1.962755 0.999463 25.391841 72.376428 0.620104 0.445044 -1.040191 -0.027238 0.087194 -0.017864 0.093080 -0.024867 0.010516 -0.002380 -0.046604 -0.000940 -0.036075 0.000669 0.035406 12.997759 12.837466 -1.952819 -0.723100 17.627184 -6.613428 8.528627 0.011326 28 C 0.191196 18.551240 6.183590 -0.225327 52.564830 0.59806966E+03 0.15154186E+05 11.890344 7.997245 0.024867 1.939110 0.999690 32.805075 96.374767 0.602789 0.401015 -1.079482 -0.000212 0.034209 -0.030060 0.045540 -0.008059 0.007566 0.017059 0.007799 -0.009263 -0.023937 0.009555 0.014382 16.028829 13.885550 -0.895770 -1.563482 23.167497 -9.167253 11.033440 0.013688 29 C 5.378828 9.085736 5.799889 0.709227 20.163090 0.18645618E+03 0.36125417E+04 6.953426 4.960105 -0.048651 2.080277 0.999084 20.456062 56.654372 0.638901 0.494808 -1.000915 0.029355 -0.053961 -0.000023 0.061429 0.041278 -0.037442 -0.069826 -0.042379 0.231661 -0.085216 -0.043742 0.128958 8.578873 11.815863 -1.376539 1.011651 8.464039 2.572323 5.456716 0.003352 30 C 4.231652 10.254419 6.046554 -0.186183 51.616459 0.56312351E+03 0.14033631E+05 11.891700 7.862020 -0.078497 1.933847 0.999034 30.906951 89.589784 0.597096 0.411619 -1.074135 -0.018946 0.020824 0.007177 0.029054 0.015221 -0.002229 0.032067 -0.129455 0.057862 -0.076532 0.001650 0.074882 16.207470 18.168097 -2.451768 1.630772 19.300040 8.087052 11.154273 0.016969 31 C 2.897887 10.281545 5.707227 0.317663 35.210982 0.33624642E+03 0.74592177E+04 9.596670 6.316652 -0.173346 1.963636 0.999500 25.367009 72.281503 0.620473 0.444987 -1.040256 -0.026668 -0.058764 -0.066755 0.092848 0.020824 0.016343 0.011824 -0.030425 0.047681 -0.035604 0.000175 0.035428 12.981846 12.818719 0.350445 2.049887 16.512179 7.237725 9.614639 0.011308 32 C 4.798329 11.149580 6.944467 -0.225702 52.613362 0.59876839E+03 0.15176467E+05 11.898525 8.003085 0.019741 1.937576 0.999734 32.821371 96.440250 0.602431 0.401132 -1.079392 -0.001343 -0.044090 -0.015429 0.046731 0.010657 0.002802 -0.008231 0.022349 0.036516 -0.023634 0.009316 0.014318 16.040720 13.887337 -0.909279 1.554797 22.030363 9.848715 12.204460 0.013689 33 C 0.771695 8.015010 2.282630 0.708971 20.166275 0.18648664E+03 0.36134711E+04 6.955773 4.961626 -0.051292 2.079355 0.999145 20.458923 56.674777 0.638554 0.495030 -1.000750 0.029204 0.027057 0.046761 0.061413 -0.052458 -0.016514 -0.006907 -0.171998 -0.165828 -0.084069 -0.044331 0.128400 8.581856 11.820834 1.564975 0.686105 3.981939 0.015885 9.942796 0.003345 34 C -0.375481 7.644287 1.147188 -0.185172 51.522483 0.56199146E+03 0.13997635E+05 11.876579 7.853248 -0.076414 1.934809 0.999033 30.873960 89.453828 0.597559 0.411529 -1.074251 -0.020175 -0.003896 -0.021900 0.030030 -0.010216 -0.012371 -0.001536 -0.073956 0.220269 -0.076114 0.001651 0.074462 16.184793 18.148916 2.635855 1.302057 6.180246 -0.516621 24.225218 0.016957 35 C 5.201453 7.336857 1.293360 0.315050 35.327432 0.33746401E+03 0.74932854E+04 9.617309 6.328213 -0.177756 1.961554 0.999466 25.418430 72.471285 0.619862 0.445006 -1.040205 -0.026185 -0.028123 0.083644 0.092048 0.003053 -0.026657 -0.009437 -0.026308 0.059124 -0.035855 0.000346 0.035509 13.012476 12.848772 1.603849 -1.331924 5.080371 -0.634016 21.108284 0.011329 36 C 2.494763 15.509346 12.974055 -0.224883 52.525580 0.59761986E+03 0.15139179E+05 11.882910 7.993178 0.021200 1.938160 0.999731 32.792969 96.311889 0.603092 0.400908 -1.079608 -0.000570 0.008495 0.045025 0.045823 -0.002777 -0.010404 -0.008965 -0.006439 -0.049897 -0.023322 0.009164 0.014158 16.018061 13.873659 1.800117 0.007233 6.124526 -0.669866 28.055998 0.013680 37 O 4.471223 16.155853 8.466220 -0.611015 43.702338 0.60693532E+03 0.15103197E+05 9.890434 7.670795 -0.025533 2.019293 0.997882 29.000578 78.637029 0.677033 0.363555 -1.130616 0.007384 0.047601 0.000198 0.048170 -0.004098 0.035186 0.050912 -0.000001 0.079776 -0.060931 -0.009444 0.070375 12.095304 12.218913 -3.185123 0.068228 16.010886 -4.406012 8.056111 0.045838 38 O 2.778101 17.390091 8.223470 -0.475770 31.539407 0.38091501E+03 0.84544898E+04 7.958348 6.073415 0.164514 2.142659 0.996927 25.381081 65.444641 0.759937 0.363136 -1.128571 0.012071 0.001474 0.005125 0.013196 0.016709 0.026471 0.055854 0.022428 0.125179 -0.062223 -0.020146 0.082369 9.553886 15.844625 0.197403 -2.097701 7.035398 -1.497990 5.781635 0.026814 39 O -0.076018 16.485888 7.346439 -0.557785 49.418998 0.58616029E+03 0.14423183E+05 10.714120 7.428696 -0.085733 2.004691 0.997951 28.440321 76.053653 0.705052 0.353053 -1.141820 -0.055365 0.099683 -0.050276 0.124618 -0.017274 0.019817 -0.002670 -0.033779 0.002001 -0.033626 0.005161 0.028465 14.704773 11.512210 -4.855930 2.828082 22.691245 -7.679050 9.910865 0.077354 40 O 2.167656 14.324088 7.877617 -0.611853 43.753303 0.60777974E+03 0.15129886E+05 9.898753 7.676682 -0.027552 2.018204 0.997887 29.019374 78.709863 0.676682 0.363607 -1.130544 0.007841 -0.023458 -0.041545 0.048350 0.032569 -0.013856 -0.043439 0.014340 0.124060 -0.061615 -0.009520 0.071135 12.106696 12.228830 1.650285 2.725366 13.875619 5.654038 10.215640 0.045943 41 O 0.474535 13.496742 6.930111 -0.476126 31.490044 0.38023198E+03 0.84349874E+04 7.947973 6.066287 0.172205 2.145295 0.996900 25.366648 65.376500 0.760750 0.362935 -1.128801 0.011572 0.003964 -0.004015 0.012874 0.014915 -0.027864 -0.059664 0.013990 0.104615 -0.061497 -0.021051 0.082548 9.540171 15.821414 -1.911492 0.877840 7.381188 1.288904 5.417910 0.026818 42 O 4.531116 13.189312 8.151690 -0.557999 49.418299 0.58615893E+03 0.14423007E+05 10.714248 7.428732 -0.087065 2.004278 0.997972 28.440033 76.050206 0.705051 0.353057 -1.141827 -0.055451 -0.093226 -0.061661 0.124772 0.025334 0.005811 0.008593 -0.023886 0.032484 -0.033425 0.004792 0.028633 14.705272 11.511457 4.878025 2.791814 19.758032 9.374244 12.846327 0.077330 43 O 6.774790 14.730225 9.758275 -0.611338 43.703513 0.60696356E+03 0.15103785E+05 9.889366 7.669964 -0.024883 2.019371 0.997951 29.004152 78.641469 0.677217 0.363459 -1.130712 0.007342 -0.024422 0.041123 0.048389 -0.028154 -0.021546 -0.008799 -0.074413 -0.145076 -0.062018 -0.008838 0.070857 12.093894 12.217586 1.533517 -2.792306 6.228652 -1.241497 17.835444 0.045873 44 O 5.081668 14.323333 10.948531 -0.476192 31.540300 0.38092559E+03 0.84549279E+04 7.959213 6.073997 0.164618 2.142611 0.996923 25.381405 65.449917 0.759794 0.363195 -1.128505 0.012085 -0.005184 -0.001103 0.013196 -0.031009 0.001462 0.004383 -0.080950 -0.186839 -0.062556 -0.019666 0.082222 9.554889 15.846439 1.718424 1.220142 4.798239 0.206140 8.019989 0.026807 45 O 2.227549 15.534966 10.603983 -0.556395 49.352118 0.58521497E+03 0.14394254E+05 10.706090 7.423761 -0.084918 2.005314 0.997948 28.415721 75.975345 0.705129 0.353154 -1.141727 -0.055491 -0.006788 0.112314 0.125458 -0.008233 -0.025312 -0.005806 -0.019206 0.047594 -0.033968 0.004423 0.029545 14.692788 11.502269 -0.021169 -5.615133 6.451612 -1.693030 26.124483 0.077346 46 O 2.439477 6.449230 4.584836 -0.611021 43.702711 0.60694154E+03 0.15103391E+05 9.890487 7.670832 -0.025494 2.019301 0.997883 29.000725 78.637535 0.677032 0.363554 -1.130616 -0.007383 -0.047602 -0.000192 0.048171 -0.004098 0.035183 0.050915 0.000003 0.079761 -0.060932 -0.009442 0.070373 12.095374 12.218999 -3.185144 0.068225 16.010970 -4.406037 8.056151 0.045841 47 O 4.132599 5.214992 4.827586 -0.475778 31.539823 0.38092102E+03 0.84546550E+04 7.958401 6.073450 0.164632 2.142690 0.996928 25.381323 65.445345 0.759938 0.363134 -1.128572 -0.012073 -0.001478 -0.005128 0.013200 0.016702 0.026472 0.055849 0.022423 0.125209 -0.062218 -0.020151 0.082369 9.553956 15.844744 0.197413 -2.097723 7.035450 -1.498008 5.781674 0.026808 48 O 6.986718 6.119195 5.704617 -0.557777 49.418840 0.58615748E+03 0.14423106E+05 10.714137 7.428707 -0.085874 2.004651 0.997950 28.440181 76.053422 0.705047 0.353056 -1.141817 0.055367 -0.099680 0.050269 0.124614 -0.017277 0.019827 -0.002676 -0.033783 0.002016 -0.033637 0.005162 0.028475 14.704800 11.512237 -4.855943 2.828090 22.691278 -7.679066 9.910884 0.077355 49 O 4.743044 8.280995 5.173439 -0.611863 43.754041 0.60779202E+03 0.15130265E+05 9.898843 7.676744 -0.027500 2.018213 0.997888 29.019705 78.710902 0.676681 0.363605 -1.130545 -0.007838 0.023455 0.041550 0.048352 0.032571 -0.013859 -0.043432 0.014355 0.124067 -0.061617 -0.009516 0.071132 12.106817 12.228949 1.650287 2.725386 13.875759 5.654108 10.215743 0.045941 50 O 6.436165 9.108341 6.120945 -0.476126 31.489921 0.38023024E+03 0.84349379E+04 7.947948 6.066269 0.172228 2.145304 0.996900 25.366598 65.376301 0.760752 0.362934 -1.128802 -0.011569 -0.003961 0.004012 0.012870 0.014920 -0.027864 -0.059659 0.013993 0.104618 -0.061494 -0.021052 0.082546 9.540138 15.821357 -1.911481 0.877841 7.381161 1.288899 5.417896 0.026817 51 O 2.379584 9.415771 4.899366 -0.557999 49.418288 0.58615881E+03 0.14423003E+05 10.714250 7.428734 -0.087047 2.004283 0.997972 28.440032 76.050194 0.705050 0.353058 -1.141827 0.055445 0.093226 0.061655 0.124766 0.025330 0.005817 0.008593 -0.023896 0.032508 -0.033427 0.004793 0.028633 14.705276 11.511464 4.878029 2.791819 19.758033 9.374248 12.846330 0.077326 52 O 0.135910 7.874858 3.292781 -0.611346 43.704082 0.60697295E+03 0.15104074E+05 9.889429 7.670007 -0.024824 2.019383 0.997952 29.004412 78.642273 0.677217 0.363457 -1.130713 -0.007338 0.024431 -0.041119 0.048389 -0.028159 -0.021546 -0.008802 -0.074410 -0.145054 -0.062015 -0.008840 0.070855 12.093975 12.217681 1.533530 -2.792317 6.228686 -1.241505 17.835557 0.045867 53 O 1.829032 8.281750 2.102525 -0.476197 31.540653 0.38093025E+03 0.84550575E+04 7.959268 6.074032 0.164637 2.142613 0.996923 25.381582 65.450484 0.759793 0.363195 -1.128505 -0.012089 0.005192 0.001100 0.013203 -0.031005 0.001457 0.004388 -0.080950 -0.186823 -0.062551 -0.019667 0.082217 9.554964 15.846583 1.718439 1.220158 4.798267 0.206142 8.020041 0.026805 54 O 4.683151 7.070117 2.447073 -0.556387 49.352723 0.58522205E+03 0.14394485E+05 10.706216 7.423837 -0.085017 2.005279 0.997948 28.415828 75.976005 0.705120 0.353157 -1.141724 0.055486 0.006791 -0.112305 0.125448 -0.008233 -0.025317 -0.005806 -0.019229 0.047623 -0.033982 0.004428 0.029554 14.692976 11.502418 -0.021171 -5.615210 6.451676 -1.693045 26.124835 0.077349 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 24.004127 The total net atomic charge of the unit cell is 0.000003 Accuracy of reproducing the electrostatic potential in the unit cell: The inner radius (bohr) = 5.0000 The outer radius (bohr) = 12.0000 Valid grid points have density less than (e/(bohr^3)) = 0.0001 The number of valid grid points were= 180822 The rms potential error without charges in kcal/mol is= 1.64577 The rms potential error with partial charges in kcal/mol is= 0.34304 The RRMSE value at monopole order= 0.20844 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.33831 The RRMSE value at monopole order with cloud penetration is= 0.20556 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.30088 The RRMSE value at dipole order= 0.18282 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.28781 The RRMSE value at dipole order with cloud penetration= 0.17488 ****************************************************** 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.