96 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 6.724000 0.000000 0.000000 }, { 0.000000 14.096000 0.000000 }, { 0.000000 0.000000 23.984000 }] La 5.932652 2.902225 15.205616 1.977382 La 2.570652 4.145775 20.770384 1.977374 La 4.153348 2.902225 8.778384 1.977375 La 0.791348 4.145775 3.213616 1.977375 La 0.791348 11.193775 8.778384 1.977376 La 4.153348 9.950225 3.213616 1.977376 La 2.570652 11.193775 15.205616 1.977382 La 5.932652 9.950225 20.770384 1.977379 C 0.164738 5.512946 17.568280 0.221306 C 0.380578 6.112026 18.889798 0.154922 C 0.102205 7.427182 18.376541 0.198832 C 6.652726 6.866162 17.016648 0.161977 C 5.779950 2.868536 11.785738 0.518128 C 3.526738 1.535054 18.407720 0.221307 C 3.742578 0.935974 17.086202 0.154922 C 3.464205 13.716818 17.599459 0.198832 C 3.290726 0.181838 18.959352 0.161976 C 2.417950 4.179464 0.206262 0.518128 C 3.197262 5.512946 6.415720 0.221307 C 2.981422 6.112026 5.094202 0.154923 C 3.259795 7.427182 5.607459 0.198832 C 3.433274 6.866162 6.967352 0.161976 C 4.306050 2.868536 12.198262 0.518128 C 6.559262 1.535054 5.576280 0.221306 C 6.343422 0.935974 6.897798 0.154922 C 6.621795 13.716818 6.384541 0.198832 C 0.071274 0.181838 5.024648 0.161976 C 0.944050 4.179464 23.777738 0.518128 C 6.559262 8.583054 6.415720 0.221306 C 6.343422 7.983974 5.094202 0.154922 C 6.621795 6.668818 5.607459 0.198832 C 0.071274 7.229838 6.967352 0.161977 C 0.944050 11.227464 12.198262 0.518128 C 3.197262 12.560946 5.576280 0.221307 C 2.981422 13.160026 6.897798 0.154922 C 3.259795 0.379182 6.384541 0.198832 C 3.433274 13.914162 5.024648 0.161976 C 4.306050 9.916536 23.777738 0.518128 C 3.526738 8.583054 17.568280 0.221306 C 3.742578 7.983974 18.889798 0.154922 C 3.464205 6.668818 18.376541 0.198832 C 3.290726 7.229838 17.016648 0.161977 C 2.417950 11.227464 11.785738 0.518128 C 0.164738 12.560946 18.407720 0.221307 C 0.380578 13.160026 17.086202 0.154922 C 0.102205 0.379182 17.599459 0.198833 C 6.652726 13.914162 18.959352 0.161977 C 5.779950 9.916536 0.206262 0.518129 O 0.166755 4.350026 17.110186 -0.529613 O 0.704675 5.687736 20.033835 -0.566603 O 0.039672 8.590102 18.846627 -0.531062 O 6.422092 7.338378 15.891798 -0.433162 O 6.640622 2.902366 12.692333 -0.585805 O 6.013273 2.810742 10.546964 -0.586299 O 3.528755 2.697974 18.865814 -0.529613 O 4.066675 1.360264 15.942165 -0.566605 O 3.401672 12.553898 17.129373 -0.531063 O 3.060092 13.805622 20.084202 -0.433162 O 3.278622 4.145634 23.283667 -0.585804 O 2.651273 4.237258 1.445036 -0.586300 O 3.195245 4.350026 6.873814 -0.529612 O 2.657325 5.687736 3.950165 -0.566602 O 3.322328 8.590102 5.137373 -0.531061 O 3.663908 7.338378 8.092202 -0.433160 O 3.445378 2.902366 11.291667 -0.585804 O 4.072727 2.810742 13.437036 -0.586300 O 6.557245 2.697974 5.118186 -0.529612 O 6.019325 1.360264 8.041835 -0.566603 O 6.684328 12.553898 6.854627 -0.531062 O 0.301908 13.805622 3.899798 -0.433161 O 0.083378 4.145634 0.700333 -0.585804 O 0.710727 4.237258 22.538964 -0.586299 O 6.557245 9.745974 6.873814 -0.529611 O 6.019325 8.408264 3.950165 -0.566602 O 6.684328 5.505898 5.137373 -0.531062 O 0.301908 6.757622 8.092202 -0.433161 O 0.083378 11.193634 11.291667 -0.585805 O 0.710727 11.285258 13.437036 -0.586300 O 3.195245 11.398026 5.118186 -0.529613 O 2.657325 12.735736 8.041835 -0.566603 O 3.322328 1.542102 6.854627 -0.531062 O 3.663908 0.290378 3.899798 -0.433161 O 3.445378 9.950366 0.700333 -0.585804 O 4.072727 9.858742 22.538964 -0.586299 O 3.528755 9.745974 17.110186 -0.529613 O 4.066675 8.408264 20.033835 -0.566603 O 3.401672 5.505898 18.846627 -0.531061 O 3.060092 6.757622 15.891798 -0.433162 O 3.278622 11.193634 12.692333 -0.585805 O 2.651273 11.285258 10.546964 -0.586300 O 0.166755 11.398026 18.865814 -0.529614 O 0.704675 12.735736 15.942165 -0.566604 O 0.039672 1.542102 17.129373 -0.531063 O 6.422092 0.290378 20.084202 -0.433162 O 6.640622 9.950366 23.283667 -0.585804 O 6.013273 9.858742 1.445036 -0.586300 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 La 5.932652 2.902225 15.205616 1.977382 180.664825 0.48881285E+04 0.19063182E+06 22.753329 20.388594 1.787989 2.163722 0.999560 99.608616 267.053990 0.492482 0.318906 -1.255785 0.003098 0.020131 0.007969 0.021872 -0.157088 -0.141549 0.074503 0.088470 -0.691183 -0.278104 -0.045407 0.323511 24.882315 19.864908 2.798717 3.634430 22.084370 -1.169139 32.697667 0.000152 2 La 2.570652 4.145775 20.770384 1.977374 180.668132 0.48882425E+04 0.19063744E+06 22.753648 20.388872 1.787933 2.163704 0.999560 99.609134 267.056478 0.492477 0.318908 -1.255784 0.003098 -0.020130 -0.007969 0.021871 0.157095 0.141548 0.074505 0.088468 -0.691175 -0.278101 -0.045415 0.323516 24.882666 19.865183 -2.798769 -3.634492 22.084688 -1.169128 32.698127 0.000147 3 La 4.153348 2.902225 8.778384 1.977375 180.667810 0.48882304E+04 0.19063684E+06 22.753616 20.388842 1.787940 2.163707 0.999560 99.609083 267.056225 0.492477 0.318907 -1.255784 -0.003096 0.020129 -0.007968 0.021869 0.157098 -0.141550 -0.074506 0.088473 -0.691164 -0.278099 -0.045420 0.323519 24.882635 19.865151 -2.798761 3.634488 22.084649 1.169131 32.698106 0.000143 4 La 0.791348 4.145775 3.213616 1.977375 180.667527 0.48882222E+04 0.19063644E+06 22.753586 20.388820 1.787944 2.163708 0.999560 99.609074 267.056107 0.492478 0.318907 -1.255784 -0.003099 -0.020132 0.007968 0.021872 -0.157090 0.141549 -0.074506 0.088465 -0.691182 -0.278104 -0.045408 0.323512 24.882595 19.865127 2.798752 -3.634480 22.084620 1.169134 32.698038 0.000151 5 La 0.791348 11.193775 8.778384 1.977376 180.666171 0.48881763E+04 0.19063417E+06 22.753454 20.388707 1.787969 2.163715 0.999560 99.608880 267.055143 0.492480 0.318907 -1.255785 -0.003097 -0.020131 -0.007968 0.021871 -0.157093 -0.141549 0.074506 0.088462 -0.691177 -0.278103 -0.045412 0.323514 24.882448 19.865011 2.798732 3.634448 22.084494 -1.169138 32.697838 0.000150 6 La 4.153348 9.950225 3.213616 1.977376 180.667882 0.48882338E+04 0.19063701E+06 22.753623 20.388851 1.787933 2.163705 0.999560 99.609086 267.056258 0.492477 0.318908 -1.255784 -0.003097 0.020128 0.007969 0.021869 0.157096 0.141550 0.074511 0.088480 -0.691166 -0.278100 -0.045420 0.323520 24.882638 19.865155 -2.798763 -3.634489 22.084666 -1.169120 32.698094 0.000146 7 La 2.570652 11.193775 15.205616 1.977382 180.664796 0.48881280E+04 0.19063180E+06 22.753327 20.388594 1.787989 2.163722 0.999560 99.608602 267.053944 0.492482 0.318906 -1.255785 0.003099 -0.020131 0.007969 0.021872 0.157092 -0.141546 -0.074503 0.088479 -0.691186 -0.278103 -0.045412 0.323514 24.882309 19.864901 -2.798717 3.634425 22.084370 1.169131 32.697658 0.000155 8 La 5.932652 9.950225 20.770384 1.977379 180.666440 0.48881841E+04 0.19063456E+06 22.753485 20.388730 1.787960 2.163713 0.999560 99.608855 267.055162 0.492479 0.318907 -1.255784 0.003096 0.020131 -0.007969 0.021871 -0.157094 0.141547 -0.074506 0.088464 -0.691170 -0.278099 -0.045414 0.323514 24.882484 19.865037 2.798742 -3.634463 22.084533 1.169123 32.697883 0.000142 9 C 0.164738 5.512946 17.568280 0.221306 36.463401 0.38380118E+03 0.88019827E+04 9.765426 6.795310 -0.084631 1.991039 0.998681 26.493837 76.801854 0.591955 0.451173 -1.036489 0.017987 -0.130965 -0.044345 0.139434 0.004380 -0.037890 -0.057349 0.190484 -0.115712 -0.119141 -0.005886 0.125028 11.997906 6.041055 0.053168 0.919016 20.738457 4.659223 9.214207 0.000001 10 C 0.380578 6.112026 18.889798 0.154922 33.787381 0.39634783E+03 0.91605537E+04 9.188568 6.837860 0.049315 2.024308 0.998808 27.259391 79.255901 0.599054 0.442380 -1.041894 0.023053 -0.055311 0.139450 0.151780 0.033058 -0.056098 0.031917 0.068816 -0.172098 -0.098660 0.009202 0.089457 10.419335 6.971119 -1.747171 3.192304 10.852970 -2.353021 13.433914 -0.000002 11 C 0.102205 7.427182 18.376541 0.198832 34.219874 0.38730402E+03 0.89052758E+04 9.331255 6.787607 -0.113502 1.973890 0.999008 26.869548 78.070677 0.597170 0.446080 -1.039113 0.000463 0.136276 0.039164 0.141793 0.023436 -0.016845 -0.057745 0.143567 -0.039262 -0.103157 0.013266 0.089891 11.077377 6.450293 -1.940229 0.254473 18.432199 3.180462 8.349639 0.000000 12 C 6.652726 6.866162 17.016648 0.161977 32.350994 0.41530359E+03 0.97061463E+04 8.970495 7.041140 -0.085431 1.980117 0.998036 27.446228 80.102103 0.585428 0.447663 -1.039371 -0.005528 0.044021 -0.087092 0.097742 0.020716 -0.038320 0.034478 0.123399 -0.342319 -0.131323 0.004637 0.126686 9.781527 6.242126 -1.222739 1.886830 10.544389 -2.372932 12.558066 0.000002 13 C 5.779950 2.868536 11.785738 0.518128 24.632788 0.27171091E+03 0.57140174E+04 7.618930 5.761831 0.009607 2.046932 0.999266 22.946060 63.629443 0.635662 0.458190 -1.032831 0.150865 -0.001311 -0.042738 0.156807 0.001740 -0.013872 -0.005521 -0.236326 -0.315396 -0.109594 -0.061262 0.170857 8.722827 9.303018 0.055261 0.299271 4.064841 0.335035 12.800623 -0.000001 14 C 3.526738 1.535054 18.407720 0.221307 36.463408 0.38380111E+03 0.88019826E+04 9.765435 6.795313 -0.084636 1.991037 0.998681 26.493849 76.801956 0.591954 0.451174 -1.036489 0.017987 0.130965 0.044346 0.139434 -0.004381 0.037891 -0.057349 0.190485 -0.115714 -0.119142 -0.005887 0.125029 11.997918 6.041060 -0.053168 -0.919017 20.738478 4.659228 9.214217 0.000000 15 C 3.742578 0.935974 17.086202 0.154922 33.787374 0.39634771E+03 0.91605502E+04 9.188567 6.837859 0.049315 2.024308 0.998808 27.259390 79.255901 0.599054 0.442380 -1.041894 0.023052 0.055310 -0.139450 0.151780 -0.033059 0.056098 0.031917 0.068817 -0.172098 -0.098660 0.009202 0.089458 10.419334 6.971118 1.747168 -3.192305 10.852963 -2.353017 13.433920 -0.000004 16 C 3.464205 13.716818 17.599459 0.198832 34.219865 0.38730398E+03 0.89052744E+04 9.331251 6.787606 -0.113501 1.973891 0.999008 26.869543 78.070649 0.597170 0.446080 -1.039113 0.000464 -0.136277 -0.039164 0.141793 -0.023436 0.016845 -0.057745 0.143567 -0.039262 -0.103156 0.013265 0.089891 11.077372 6.450291 1.940227 -0.254473 18.432186 3.180462 8.349640 0.000000 17 C 3.290726 0.181838 18.959352 0.161976 32.350980 0.41530334E+03 0.97061414E+04 8.970499 7.041142 -0.085433 1.980117 0.998036 27.446244 80.102220 0.585427 0.447664 -1.039371 -0.005528 -0.044021 0.087092 0.097742 -0.020717 0.038319 0.034477 0.123399 -0.342321 -0.131323 0.004637 0.126686 9.781532 6.242129 1.222740 -1.886831 10.544398 -2.372935 12.558069 0.000001 18 C 2.417950 4.179464 0.206262 0.518128 24.632778 0.27171075E+03 0.57140140E+04 7.618932 5.761832 0.009605 2.046931 0.999266 22.946057 63.629461 0.635662 0.458190 -1.032831 0.150865 0.001311 0.042738 0.156807 -0.001740 0.013872 -0.005521 -0.236326 -0.315396 -0.109594 -0.061263 0.170857 8.722829 9.303020 -0.055261 -0.299270 4.064842 0.335035 12.800626 -0.000002 19 C 3.197262 5.512946 6.415720 0.221307 36.463422 0.38380123E+03 0.88019868E+04 9.765439 6.795316 -0.084639 1.991037 0.998681 26.493858 76.802004 0.591953 0.451174 -1.036488 -0.017987 -0.130965 0.044346 0.139434 -0.004381 -0.037891 0.057350 0.190484 -0.115714 -0.119142 -0.005887 0.125029 11.997925 6.041063 -0.053169 0.919017 20.738493 -4.659233 9.214220 0.000001 20 C 2.981422 6.112026 5.094202 0.154923 33.787358 0.39634754E+03 0.91605446E+04 9.188564 6.837857 0.049318 2.024309 0.998808 27.259372 79.255821 0.599054 0.442380 -1.041894 -0.023052 -0.055310 -0.139450 0.151779 -0.033059 -0.056097 -0.031917 0.068816 -0.172099 -0.098660 0.009202 0.089458 10.419329 6.971115 1.747167 3.192303 10.852961 2.353013 13.433910 -0.000001 21 C 3.259795 7.427182 5.607459 0.198832 34.219857 0.38730378E+03 0.89052675E+04 9.331248 6.787603 -0.113497 1.973892 0.999008 26.869526 78.070561 0.597171 0.446080 -1.039113 -0.000464 0.136276 -0.039165 0.141793 -0.023436 -0.016846 0.057745 0.143566 -0.039259 -0.103157 0.013266 0.089891 11.077371 6.450288 1.940226 0.254472 18.432190 -3.180466 8.349634 0.000001 22 C 3.433274 6.866162 6.967352 0.161976 32.350999 0.41530368E+03 0.97061498E+04 8.970499 7.041142 -0.085430 1.980117 0.998036 27.446238 80.102164 0.585428 0.447664 -1.039371 0.005527 0.044021 0.087093 0.097742 -0.020717 -0.038319 -0.034477 0.123398 -0.342322 -0.131323 0.004638 0.126686 9.781532 6.242128 1.222740 1.886830 10.544402 2.372933 12.558066 0.000002 23 C 4.306050 2.868536 12.198262 0.518128 24.632782 0.27171079E+03 0.57140146E+04 7.618930 5.761831 0.009606 2.046932 0.999266 22.946059 63.629450 0.635662 0.458190 -1.032831 -0.150865 -0.001311 0.042738 0.156807 -0.001740 -0.013872 0.005521 -0.236326 -0.315396 -0.109594 -0.061262 0.170857 8.722828 9.303015 -0.055261 0.299269 4.064842 -0.335036 12.800628 -0.000002 24 C 6.559262 1.535054 5.576280 0.221306 36.463390 0.38380103E+03 0.88019792E+04 9.765427 6.795310 -0.084631 1.991039 0.998681 26.493837 76.801877 0.591954 0.451174 -1.036489 -0.017987 0.130965 -0.044346 0.139434 0.004381 0.037891 0.057349 0.190485 -0.115713 -0.119142 -0.005887 0.125028 11.997907 6.041056 0.053168 -0.919016 20.738458 -4.659220 9.214207 0.000002 25 C 6.343422 0.935974 6.897798 0.154922 33.787376 0.39634781E+03 0.91605525E+04 9.188566 6.837858 0.049318 2.024309 0.998808 27.259384 79.255859 0.599054 0.442380 -1.041894 -0.023052 0.055310 0.139450 0.151779 0.033058 0.056097 -0.031917 0.068816 -0.172098 -0.098660 0.009203 0.089457 10.419331 6.971117 -1.747169 -3.192304 10.852962 2.353019 13.433914 -0.000003 26 C 6.621795 13.716818 6.384541 0.198832 34.219853 0.38730387E+03 0.89052707E+04 9.331248 6.787605 -0.113499 1.973891 0.999008 26.869535 78.070609 0.597170 0.446080 -1.039113 -0.000464 -0.136277 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6.557245 9.745974 6.873814 -0.529611 44.233978 0.55829931E+03 0.13549831E+05 9.990708 7.353901 0.638297 2.244196 0.998242 27.966146 73.887908 0.694768 0.363245 -1.135529 -0.043206 -0.106172 -0.115844 0.162970 0.009046 -0.028705 0.046919 -0.013707 -0.247925 -0.104259 0.040995 0.063264 12.397339 6.916190 1.161610 0.711688 22.076523 5.846123 8.199303 -0.000032 74 O 6.019325 8.408264 3.950165 -0.566602 41.447952 0.61451191E+03 0.15331276E+05 9.591316 7.802720 0.329391 2.124676 0.997718 29.299428 79.415245 0.660792 0.371529 -1.125083 0.100234 -0.070983 0.119820 0.171588 -0.004452 0.006415 -0.071530 0.083137 0.141918 -0.099976 0.017012 0.082963 10.573993 8.562063 -1.953398 3.197309 8.391390 -4.427991 14.768525 -0.000025 75 O 6.684328 5.505898 5.137373 -0.531062 43.511769 0.61209839E+03 0.15225008E+05 9.931494 7.780142 0.309486 2.135632 0.996853 28.425462 76.420069 0.664025 0.370839 -1.127901 -0.026851 0.108839 0.133150 0.174057 0.010821 -0.026892 0.038158 -0.022271 -0.220622 -0.091629 0.032416 0.059214 11.642183 8.012461 -1.489349 -0.889419 19.361503 4.422999 7.552585 -0.000019 76 O 0.301908 6.757622 8.092202 -0.433161 30.643553 0.48057975E+03 0.11305235E+05 7.838033 6.913206 0.364358 2.152421 0.998201 27.627994 73.351266 0.698180 0.372928 -1.121035 -0.013094 0.027709 -0.100025 0.104615 -0.010651 0.005284 -0.084780 0.235033 0.128019 -0.172527 0.072814 0.099712 8.087740 6.590356 -0.640624 1.224493 6.724466 -2.762406 10.948397 -0.000015 77 O 0.083378 11.193634 11.291667 -0.585805 32.092962 0.47164904E+03 0.10952454E+05 7.872241 6.617429 0.776782 2.283038 0.999247 27.692567 71.105023 0.757570 0.348170 -1.149907 -0.036385 -0.004530 0.128304 0.133440 0.007136 0.056991 -0.002674 -0.107247 0.029148 -0.091200 0.041837 0.049364 8.642169 9.239064 0.184796 3.507589 4.854049 0.208230 11.833393 -0.000026 78 O 0.710727 11.285258 13.437036 -0.586300 38.750668 0.54736983E+03 0.13217946E+05 9.099747 7.248779 0.422628 2.165128 0.998317 28.382061 74.777612 0.704600 0.359981 -1.138192 -0.087132 0.015791 -0.075909 0.116634 0.000212 0.015790 0.011840 -0.168514 0.143597 -0.109777 0.041893 0.067884 10.541818 7.248617 -0.138493 -1.201445 5.637916 0.901089 18.738920 -0.000028 79 O 3.195245 11.398026 5.118186 -0.529613 44.234318 0.55830399E+03 0.13549976E+05 9.990768 7.353939 0.638280 2.244189 0.998242 27.966221 73.888251 0.694765 0.363246 -1.135528 -0.043206 0.106171 0.115845 0.162970 -0.009047 0.028705 0.046920 -0.013708 -0.247929 -0.104261 0.040996 0.063265 12.397421 6.916229 -1.161622 -0.711695 22.076681 5.846170 8.199353 -0.000029 80 O 2.657325 12.735736 8.041835 -0.566603 41.448005 0.61451286E+03 0.15331306E+05 9.591327 7.802728 0.329388 2.124675 0.997718 29.299445 79.415318 0.660792 0.371529 -1.125083 0.100234 0.070983 -0.119821 0.171588 0.004451 -0.006415 -0.071530 0.083138 0.141916 -0.099976 0.017013 0.082963 10.574005 8.562072 1.953398 -3.197314 8.391394 -4.427994 14.768549 -0.000025 81 O 3.322328 1.542102 6.854627 -0.531062 43.511775 0.61209834E+03 0.15225006E+05 9.931496 7.780142 0.309486 2.135633 0.996853 28.425458 76.420054 0.664025 0.370839 -1.127901 -0.026851 -0.108839 -0.133151 0.174057 -0.010821 0.026892 0.038158 -0.022272 -0.220622 -0.091629 0.032416 0.059214 11.642188 8.012460 1.489349 0.889419 19.361513 4.423005 7.552589 -0.000021 82 O 3.663908 0.290378 3.899798 -0.433161 30.643889 0.48058653E+03 0.11305439E+05 7.838106 6.913268 0.364337 2.152414 0.998201 27.628087 73.351746 0.698174 0.372929 -1.121034 -0.013094 -0.027707 0.100026 0.104615 0.010652 -0.005284 -0.084784 0.235036 0.128016 -0.172530 0.072816 0.099714 8.087815 6.590417 0.640631 -1.224506 6.724530 -2.762438 10.948499 -0.000016 83 O 3.445378 9.950366 0.700333 -0.585804 32.093109 0.47165162E+03 0.10952531E+05 7.872272 6.617453 0.776779 2.283037 0.999247 27.692590 71.105175 0.757567 0.348170 -1.149906 -0.036385 0.004530 -0.128305 0.133441 -0.007136 -0.056991 -0.002675 -0.107246 0.029148 -0.091200 0.041837 0.049363 8.642204 9.239102 -0.184797 -3.507604 4.854065 0.208232 11.833445 -0.000025 84 O 4.072727 9.858742 22.538964 -0.586299 38.750714 0.54737049E+03 0.13217966E+05 9.099757 7.248785 0.422629 2.165128 0.998317 28.382059 74.777631 0.704600 0.359982 -1.138191 -0.087132 -0.015791 0.075909 0.116634 -0.000212 -0.015791 0.011840 -0.168515 0.143595 -0.109778 0.041893 0.067885 10.541829 7.248624 0.138493 1.201443 5.637921 0.901089 18.738942 -0.000028 85 O 3.528755 9.745974 17.110186 -0.529613 44.234042 0.55830027E+03 0.13549860E+05 9.990717 7.353907 0.638298 2.244195 0.998242 27.966172 73.887996 0.694767 0.363245 -1.135529 0.043207 -0.106172 0.115844 0.162970 -0.009046 -0.028706 -0.046920 -0.013708 -0.247923 -0.104259 0.040995 0.063264 12.397351 6.916196 -1.161612 0.711689 22.076546 -5.846131 8.199311 -0.000029 86 O 4.066675 8.408264 20.033835 -0.566603 41.448045 0.61451370E+03 0.15331333E+05 9.591332 7.802733 0.329388 2.124675 0.997718 29.299462 79.415383 0.660792 0.371529 -1.125083 -0.100234 -0.070984 -0.119821 0.171589 0.004450 0.006416 0.071530 0.083137 0.141916 -0.099976 0.017013 0.082963 10.574010 8.562079 1.953401 3.197315 8.391401 4.427997 14.768550 -0.000025 87 O 3.401672 5.505898 18.846627 -0.531061 43.511688 0.61209692E+03 0.15224961E+05 9.931480 7.780131 0.309489 2.135634 0.996853 28.425434 76.419953 0.664026 0.370839 -1.127901 0.026851 0.108839 -0.133150 0.174057 -0.010821 -0.026892 -0.038158 -0.022271 -0.220623 -0.091629 0.032416 0.059214 11.642168 8.012449 1.489347 -0.889417 19.361480 -4.422992 7.552574 -0.000022 88 O 3.060092 6.757622 15.891798 -0.433162 30.643511 0.48057883E+03 0.11305207E+05 7.838021 6.913195 0.364357 2.152421 0.998201 27.627994 73.351223 0.698181 0.372927 -1.121036 0.013094 0.027709 0.100026 0.104615 0.010649 0.005286 0.084781 0.235032 0.128014 -0.172526 0.072814 0.099713 8.087728 6.590345 0.640623 1.224491 6.724457 2.762403 10.948382 -0.000018 89 O 3.278622 11.193634 12.692333 -0.585805 32.092999 0.47164971E+03 0.10952474E+05 7.872247 6.617434 0.776782 2.283037 0.999247 27.692584 71.105086 0.757570 0.348170 -1.149907 0.036386 -0.004530 -0.128305 0.133441 -0.007136 0.056991 0.002674 -0.107246 0.029148 -0.091200 0.041837 0.049364 8.642176 9.239072 -0.184796 3.507592 4.854053 -0.208230 11.833404 -0.000025 90 O 2.651273 11.285258 10.546964 -0.586300 38.750681 0.54737006E+03 0.13217952E+05 9.099748 7.248780 0.422626 2.165127 0.998317 28.382067 74.777631 0.704600 0.359981 -1.138192 0.087132 0.015792 0.075909 0.116634 -0.000211 0.015791 -0.011840 -0.168515 0.143594 -0.109777 0.041893 0.067885 10.541819 7.248618 0.138493 -1.201444 5.637917 -0.901089 18.738922 -0.000029 91 O 0.166755 11.398026 18.865814 -0.529614 44.234284 0.55830356E+03 0.13549962E+05 9.990761 7.353935 0.638283 2.244190 0.998242 27.966220 73.888228 0.694765 0.363246 -1.135529 0.043207 0.106172 -0.115845 0.162970 0.009047 0.028705 -0.046920 -0.013707 -0.247926 -0.104260 0.040995 0.063264 12.397411 6.916224 1.161620 -0.711694 22.076663 -5.846164 8.199346 -0.000030 92 O 0.704675 12.735736 15.942165 -0.566604 41.448130 0.61451514E+03 0.15331379E+05 9.591348 7.802744 0.329386 2.124674 0.997718 29.299493 79.415506 0.660791 0.371530 -1.125083 -0.100235 0.070983 0.119821 0.171589 -0.004450 -0.006416 0.071531 0.083137 0.141915 -0.099977 0.017013 0.082964 10.574029 8.562091 -1.953404 -3.197322 8.391412 4.428006 14.768582 -0.000028 93 O 0.039672 1.542102 17.129373 -0.531063 43.511826 0.61209950E+03 0.15225043E+05 9.931503 7.780150 0.309485 2.135632 0.996853 28.425486 76.420155 0.664025 0.370839 -1.127901 0.026851 -0.108840 0.133151 0.174058 0.010822 0.026892 -0.038159 -0.022271 -0.220623 -0.091630 0.032416 0.059214 11.642194 8.012469 -1.489350 0.889420 19.361519 -4.423004 7.552593 -0.000021 94 O 6.422092 0.290378 20.084202 -0.433162 30.643804 0.48058480E+03 0.11305387E+05 7.838086 6.913251 0.364343 2.152415 0.998201 27.628069 73.351630 0.698176 0.372929 -1.121034 0.013094 -0.027709 -0.100026 0.104615 -0.010651 -0.005285 0.084782 0.235036 0.128018 -0.172529 0.072815 0.099714 8.087795 6.590401 -0.640629 -1.224502 6.724512 2.762430 10.948471 -0.000018 95 O 6.640622 9.950366 23.283667 -0.585804 32.093018 0.47164996E+03 0.10952481E+05 7.872253 6.617438 0.776783 2.283038 0.999247 27.692572 71.105068 0.757569 0.348170 -1.149907 0.036386 0.004530 0.128304 0.133441 0.007136 -0.056991 0.002674 -0.107247 0.029148 -0.091200 0.041837 0.049364 8.642183 9.239079 0.184797 -3.507596 4.854055 -0.208231 11.833413 -0.000026 96 O 6.013273 9.858742 1.445036 -0.586300 38.750816 0.54737232E+03 0.13218022E+05 9.099775 7.248800 0.422624 2.165126 0.998317 28.382088 74.777762 0.704599 0.359982 -1.138191 0.087132 -0.015792 -0.075909 0.116634 0.000212 -0.015791 -0.011840 -0.168515 0.143595 -0.109777 0.041892 0.067885 10.541850 7.248641 -0.138494 1.201445 5.637931 -0.901091 18.738978 -0.000029 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -0.000014 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= 70203 The rms potential error without charges in kcal/mol is= 9.12752 The rms potential error with partial charges in kcal/mol is= 1.52068 The RRMSE value at monopole order= 0.16660 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.51226 The RRMSE value at monopole order with cloud penetration is= 0.16568 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.61229 The RRMSE value at dipole order= 0.06708 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.61052 The RRMSE value at dipole order with cloud penetration= 0.06689 ****************************************************** 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.