49 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 5.069600 0.000000 0.000000 }, { 2.183894 9.356612 0.000000 }, { 0.981568 -0.031448 12.494263 }] Co 5.044902 0.976128 7.453453 1.190373 Co 3.190160 8.349036 5.040810 1.191290 Co 2.534800 0.000000 0.000000 0.765751 P 5.731228 7.341639 6.962178 1.324286 P 4.759120 9.028569 9.330841 1.292795 P 2.503834 1.983525 5.532085 1.324279 P 3.475942 0.296595 3.163422 1.292848 H 6.628556 5.824379 5.992249 0.428879 H 7.268868 7.926326 9.158295 0.387727 H 3.999593 4.042063 7.803917 0.103915 H 2.159425 2.593223 9.464404 0.121845 H 6.929133 4.860954 10.331506 0.137751 H 3.787934 6.264351 8.882172 0.129741 H 4.509938 6.377828 10.265286 0.131261 H 1.606506 3.500785 6.502014 0.428879 H 0.966194 1.398838 3.335968 0.387728 H 4.235469 5.283101 4.690346 0.103913 H 6.075637 6.731941 3.029859 0.121851 H 1.305929 4.464210 2.162757 0.137751 H 4.447128 3.060813 3.612091 0.129742 H 3.725124 2.947336 2.228977 0.131261 C 4.771209 3.957500 8.316181 0.104160 C 1.469341 3.171110 9.232011 -0.050091 C 6.383591 4.423673 9.718038 -0.116931 C 4.654618 6.244547 9.315722 -0.132853 C 5.495677 7.409855 8.780968 -0.190640 C 3.463853 5.367664 4.178082 0.104172 C 1.696121 6.154054 3.262252 -0.050072 C 1.851471 4.901491 2.776225 -0.116941 C 3.580444 3.080617 3.178541 -0.132856 C 2.739385 1.915309 3.713295 -0.190642 N 5.250643 4.915478 9.114565 0.087712 N 5.531133 2.872999 8.343669 -0.329102 N 2.984419 4.409686 3.379698 0.087701 N 2.703929 6.452165 4.150594 -0.329135 O 6.682768 8.435361 6.541996 -0.794858 O 4.387256 7.283183 6.320848 -0.749158 O 6.472641 5.953372 6.786884 -0.687781 O 3.603751 0.715698 8.954638 -0.781281 O 3.411286 9.193512 8.667270 -0.748780 O 4.583314 8.919511 10.838773 -0.722230 O 6.784422 7.324007 9.431919 -0.520015 O 1.552294 0.889803 5.952267 -0.794846 O 3.847806 2.041981 6.173415 -0.749146 O 1.762421 3.371792 5.707379 -0.687772 O 4.631311 8.609466 3.539625 -0.781414 O 4.823776 0.131652 3.826993 -0.748805 O 3.651748 0.405653 1.655490 -0.722254 O 1.450640 2.001157 3.062344 -0.520007 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 Co 5.044902 0.976128 7.453453 1.190373 77.230281 0.15016605E+04 0.44836661E+05 14.843025 12.746082 0.701929 2.140293 0.996106 41.505485 106.685255 0.505629 0.405707 -1.149811 -0.020986 -0.075352 -0.032909 0.084860 -0.122273 0.006551 -0.047754 0.092927 0.365514 -0.195761 0.055168 0.140594 16.732352 18.194344 -0.198790 0.010775 17.833045 -0.768944 14.169668 3.002518 2 Co 3.190160 8.349036 5.040810 1.191290 77.223946 0.15014867E+04 0.44828721E+05 14.840384 12.743928 0.702534 2.140618 0.996102 41.494167 106.641577 0.505772 0.405617 -1.149912 0.020986 0.075339 0.032896 0.084844 -0.122227 0.006580 -0.047777 0.092891 0.365457 -0.195704 0.055103 0.140600 16.729291 18.190823 -0.198913 0.010793 17.829745 -0.768799 14.167306 3.003343 3 Co 2.534800 0.000000 0.000000 0.765751 172.329297 0.33032085E+04 0.12017534E+06 24.128223 18.090368 0.191172 1.861608 0.999889 52.654970 149.653884 0.453144 0.371527 -1.174777 0.000003 0.000001 0.000011 0.000012 0.159369 0.128062 0.065077 0.391053 -0.010563 -0.252106 -0.065272 0.317378 30.547765 17.450509 1.289991 11.386486 13.849070 5.714216 60.343716 2.433837 4 P 5.731228 7.341639 6.962178 1.324286 56.447621 0.10356381E+04 0.30093519E+05 12.868884 11.066007 0.096299 1.836305 0.998908 48.708037 153.087804 0.475375 0.443410 -1.053014 0.033326 -0.019618 -0.096724 0.104168 -0.031994 0.022637 -0.026226 -0.061945 -0.204985 -0.077004 -0.008801 0.085805 14.210233 16.641333 0.954749 0.157950 14.236081 -0.393856 11.753284 0.011035 5 P 4.759120 9.028569 9.330841 1.292795 67.755937 0.11264567E+04 0.33362165E+05 13.946200 11.079721 0.188702 1.854014 0.998654 49.861401 157.202456 0.506048 0.408672 -1.076821 -0.063757 0.103278 0.062581 0.136556 0.023809 -0.006281 -0.028620 0.012324 -0.087917 -0.045276 -0.001239 0.046514 16.060410 17.321654 -0.603232 0.567025 13.817049 -0.528483 17.042527 0.010134 6 P 2.503834 1.983525 5.532085 1.324279 56.447563 0.10356409E+04 0.30093553E+05 12.868763 11.065931 0.096386 1.836335 0.998908 48.707412 153.084570 0.475383 0.443402 -1.053020 -0.033333 0.019617 0.096724 0.104170 -0.032001 0.022631 -0.026236 -0.061931 -0.204977 -0.077000 -0.008807 0.085807 14.210079 16.641186 0.954702 0.157921 14.235853 -0.393917 11.753199 0.011035 7 P 3.475942 0.296595 3.163422 1.292848 67.752546 0.11263860E+04 0.33359510E+05 13.945669 11.079315 0.188718 1.854036 0.998654 49.859243 157.193714 0.506062 0.408667 -1.076825 0.063754 -0.103291 -0.062580 0.136565 0.023818 -0.006272 -0.028612 0.012323 -0.087932 -0.045274 -0.001243 0.046517 16.059782 17.320969 -0.603127 0.567009 13.816562 -0.528463 17.041815 0.010139 8 H 6.628556 5.824379 5.992249 0.428879 0.339963 0.20102434E+01 0.14693840E+02 0.973772 0.969482 -1.328460 2.418774 0.999762 2.389460 6.803507 0.477922 1.753324 -0.623101 0.002348 -0.010762 -0.012508 0.016667 -0.004625 0.004986 0.004426 -0.003479 0.010423 -0.009953 0.003074 0.006880 0.970899 0.904355 -0.031434 -0.090293 0.927366 0.075570 1.080975 -0.000031 9 H 7.268868 7.926326 9.158295 0.387727 0.391062 0.23054731E+01 0.17452888E+02 1.067965 1.035358 -1.314800 2.394081 0.998720 2.648389 7.693866 0.464030 1.743622 -0.623473 0.011310 0.011305 -0.004034 0.016492 -0.000916 0.007138 -0.002331 0.009735 -0.005518 -0.006959 -0.003386 0.010345 1.086096 1.229121 0.200776 -0.054405 1.125021 -0.051641 0.904147 -0.000130 10 H 3.999593 4.042063 7.803917 0.103915 0.949226 0.68107360E+01 0.65142659E+02 1.669605 1.584222 -1.171743 2.321781 0.995522 3.719164 10.764207 0.463410 1.381876 -0.685659 -0.039751 0.000833 -0.032825 0.051558 -0.006794 0.017593 0.001034 -0.003208 -0.013685 -0.020855 0.003448 0.017407 1.690821 2.094996 -0.008922 0.422915 1.406836 0.024370 1.570631 -0.000100 11 H 2.159425 2.593223 9.464404 0.121845 1.053421 0.73993884E+01 0.72163929E+02 1.789353 1.651386 -1.121710 2.353133 0.996402 3.667492 10.674409 0.454411 1.382079 -0.686499 0.033865 -0.027358 0.013582 0.045604 -0.000748 0.017442 0.006082 0.005116 -0.013348 -0.019359 0.000620 0.018740 1.844376 2.033152 -0.580230 0.163034 2.055630 -0.158338 1.444346 -0.000214 12 H 6.929133 4.860954 10.331506 0.137751 1.027806 0.73647950E+01 0.70569006E+02 1.664495 1.578433 -0.867782 2.482813 0.999602 3.245267 8.871446 0.503883 1.268595 -0.713024 0.032745 0.017401 0.028603 0.046831 -0.008377 0.021596 0.011351 0.011318 -0.021453 -0.029349 0.005201 0.024149 1.674663 1.691051 0.260072 0.335524 1.585754 0.257269 1.747182 0.000152 13 H 3.787934 6.264351 8.882172 0.129741 0.918294 0.68706320E+01 0.66324684E+02 1.684394 1.625597 -1.353835 2.242370 0.992277 3.852662 11.462645 0.439914 1.442315 -0.673603 -0.029077 0.005634 -0.019208 0.035302 -0.000623 0.009867 0.002561 -0.008403 0.001525 -0.012411 0.003631 0.008780 1.713794 2.187820 -0.098338 0.260811 1.490654 -0.013229 1.462907 0.000084 14 H 4.509938 6.377828 10.265286 0.131261 1.088363 0.85815513E+01 0.85849393E+02 1.775455 1.734709 -0.847779 2.488982 0.998421 3.450022 9.791278 0.465603 1.314979 -0.703216 -0.004913 0.008008 0.034720 0.035969 -0.002598 -0.006303 -0.004113 0.002171 0.025985 -0.009882 -0.001959 0.011841 1.781983 1.542465 -0.033764 -0.144094 1.591566 0.174472 2.211918 -0.000013 15 H 1.606506 3.500785 6.502014 0.428879 0.339961 0.20102228E+01 0.14693629E+02 0.973763 0.969472 -1.328431 2.418787 0.999762 2.389431 6.803375 0.477929 1.753307 -0.623103 -0.002348 0.010762 0.012507 0.016666 -0.004625 0.004986 0.004425 -0.003480 0.010421 -0.009953 0.003074 0.006879 0.970889 0.904346 -0.031433 -0.090292 0.927357 0.075569 1.080965 -0.000031 16 H 0.966194 1.398838 3.335968 0.387728 0.391060 0.23054587E+01 0.17452746E+02 1.067961 1.035354 -1.314811 2.394077 0.998720 2.648377 7.693816 0.464032 1.743618 -0.623474 -0.011310 -0.011306 0.004033 0.016493 -0.000916 0.007138 -0.002330 0.009734 -0.005521 -0.006958 -0.003386 0.010344 1.086092 1.229116 0.200776 -0.054405 1.125017 -0.051641 0.904143 -0.000130 17 H 4.235469 5.283101 4.690346 0.103913 0.949231 0.68107822E+01 0.65143215E+02 1.669611 1.584227 -1.171747 2.321779 0.995522 3.719179 10.764262 0.463409 1.381876 -0.685659 0.039751 -0.000832 0.032825 0.051559 -0.006793 0.017593 0.001034 -0.003207 -0.013685 -0.020855 0.003448 0.017407 1.690828 2.095005 -0.008921 0.422918 1.406841 0.024371 1.570637 -0.000100 18 H 6.075637 6.731941 3.029859 0.121851 1.053350 0.73987644E+01 0.72156238E+02 1.789269 1.651315 -1.121613 2.353188 0.996403 3.667333 10.673787 0.454422 1.382076 -0.686500 -0.033868 0.027360 -0.013581 0.045607 -0.000752 0.017442 0.006082 0.005119 -0.013355 -0.019360 0.000621 0.018739 1.844287 2.033050 -0.580187 0.163022 2.055524 -0.158328 1.444287 -0.000214 19 H 1.305929 4.464210 2.162757 0.137751 1.027803 0.73647678E+01 0.70568660E+02 1.664490 1.578428 -0.867778 2.482815 0.999602 3.245261 8.871416 0.503885 1.268592 -0.713025 -0.032745 -0.017401 -0.028603 0.046831 -0.008377 0.021595 0.011351 0.011319 -0.021452 -0.029349 0.005200 0.024148 1.674658 1.691048 0.260071 0.335524 1.585748 0.257267 1.747179 0.000152 20 H 4.447128 3.060813 3.612091 0.129742 0.918291 0.68706067E+01 0.66324384E+02 1.684391 1.625595 -1.353838 2.242370 0.992277 3.852653 11.462616 0.439914 1.442317 -0.673603 0.029078 -0.005634 0.019208 0.035302 -0.000623 0.009867 0.002561 -0.008403 0.001525 -0.012411 0.003631 0.008780 1.713791 2.187815 -0.098338 0.260810 1.490652 -0.013229 1.462905 0.000087 21 H 3.725124 2.947336 2.228977 0.131261 1.088356 0.85814722E+01 0.85848365E+02 1.775445 1.734699 -0.847766 2.488988 0.998421 3.450005 9.791202 0.465605 1.314976 -0.703216 0.004913 -0.008008 -0.034719 0.035968 -0.002598 -0.006303 -0.004112 0.002170 0.025983 -0.009881 -0.001958 0.011840 1.781973 1.542456 -0.033763 -0.144092 1.591556 0.174470 2.211905 -0.000013 22 C 4.771209 3.957500 8.316181 0.104160 24.765419 0.32847905E+03 0.72415951E+04 7.529808 6.169775 0.300315 2.121582 0.999269 25.899446 73.473965 0.639318 0.434573 -1.046847 0.035622 -0.028001 0.014867 0.047687 0.011739 0.008881 -0.022480 0.009767 0.056856 -0.033072 0.002573 0.030498 8.165006 8.517614 -0.554308 2.234303 10.144807 1.582031 5.832596 -0.002719 23 C 1.469341 3.171110 9.232011 -0.050091 29.656380 0.41081168E+03 0.96017202E+04 8.509074 6.895180 0.026826 1.986431 0.999357 29.300754 86.296160 0.603838 0.433990 -1.044559 -0.055610 -0.040201 -0.041751 0.080322 -0.002484 0.029149 -0.002213 0.029395 -0.074902 -0.038030 -0.002421 0.040452 9.169640 9.415072 -2.771251 2.013326 11.869551 0.846527 6.224297 -0.000384 24 C 6.383591 4.423673 9.718038 -0.116931 27.973885 0.39752327E+03 0.91281048E+04 7.930952 6.606370 0.410550 2.112484 0.999790 28.449982 80.519070 0.647878 0.411713 -1.068494 -0.030391 0.047381 -0.022839 0.060747 -0.024835 0.054639 0.015539 0.016420 -0.106716 -0.075542 0.013686 0.061856 8.352499 7.965422 -0.580204 2.374307 10.353509 1.682508 6.738567 0.001439 25 C 4.654618 6.244547 9.315722 -0.132853 28.116343 0.41357049E+03 0.97122823E+04 8.340858 6.956237 -0.469387 1.856170 0.995957 29.390753 87.645432 0.594434 0.438763 -1.038500 0.093882 -0.010293 -0.026792 0.098171 -0.022221 0.006872 0.007176 0.001514 -0.088825 -0.033408 -0.003630 0.037038 9.221929 8.331150 -0.390077 -0.706628 12.851131 0.194965 6.483506 0.001074 26 C 5.495677 7.409855 8.780968 -0.190640 30.960276 0.52563244E+03 0.12897681E+05 9.249017 8.254282 -0.301792 1.897340 0.995617 30.370644 87.844866 0.513534 0.486080 -1.028638 0.094754 -0.130106 0.141744 0.214470 0.051271 0.050342 -0.041853 0.129978 -0.195814 -0.117102 -0.005079 0.122181 10.040987 10.116184 0.956291 -0.623809 11.474916 -0.020110 8.531862 0.006795 27 C 3.463853 5.367664 4.178082 0.104172 24.765339 0.32847762E+03 0.72415609E+04 7.529806 6.169774 0.300287 2.121572 0.999269 25.899463 73.474175 0.639316 0.434574 -1.046845 -0.035624 0.028006 -0.014868 0.047691 0.011743 0.008879 -0.022483 0.009774 0.056863 -0.033078 0.002577 0.030501 8.165003 8.517616 -0.554279 2.234314 10.144777 1.582043 5.832616 -0.002716 28 C 1.696121 6.154054 3.262252 -0.050072 29.655890 0.41080476E+03 0.96015105E+04 8.508971 6.895120 0.026859 1.986444 0.999357 29.300404 86.294688 0.603841 0.433990 -1.044559 0.055612 0.040202 0.041755 0.080327 -0.002489 0.029140 -0.002216 0.029405 -0.074908 -0.038025 -0.002426 0.040450 9.169515 9.414934 -2.771184 2.013291 11.869364 0.846525 6.224246 -0.000384 29 C 1.851471 4.901491 2.776225 -0.116941 27.973918 0.39752405E+03 0.91281257E+04 7.930950 6.606373 0.410551 2.112484 0.999790 28.450018 80.519146 0.647879 0.411713 -1.068495 0.030395 -0.047380 0.022840 0.060748 -0.024833 0.054639 0.015542 0.016423 -0.106709 -0.075542 0.013687 0.061855 8.352494 7.965430 -0.580180 2.374324 10.353460 1.682510 6.738591 0.001441 30 C 3.580444 3.080617 3.178541 -0.132856 28.116434 0.41357179E+03 0.97123195E+04 8.340871 6.956246 -0.469382 1.856171 0.995957 29.390797 87.645567 0.594434 0.438763 -1.038500 -0.093882 0.010294 0.026792 0.098171 -0.022220 0.006872 0.007174 0.001514 -0.088830 -0.033408 -0.003629 0.037038 9.221943 8.331155 -0.390072 -0.706629 12.851154 0.194962 6.483520 0.001073 31 C 2.739385 1.915309 3.713295 -0.190642 30.960655 0.52564058E+03 0.12897917E+05 9.249026 8.254292 -0.301778 1.897343 0.995617 30.370667 87.844745 0.513539 0.486074 -1.028642 -0.094755 0.130109 -0.141742 0.214471 0.051270 0.050342 -0.041852 0.129978 -0.195814 -0.117101 -0.005080 0.122181 10.040993 10.116172 0.956298 -0.623802 11.474947 -0.020122 8.531862 0.006794 32 N 5.250643 4.915478 9.114565 0.087712 26.793605 0.32125782E+03 0.68560551E+04 7.452260 5.700285 0.173974 2.153707 0.998717 22.385256 57.221467 0.756684 0.379289 -1.112624 0.022112 0.041968 0.011058 0.048709 -0.037866 0.047025 0.036828 -0.073325 -0.165818 -0.100624 0.018017 0.082607 8.531693 6.785722 -2.344627 0.997245 13.707922 1.531538 5.101433 0.000854 33 N 5.531133 2.872999 8.343669 -0.329102 39.199679 0.60709622E+03 0.15252956E+05 9.600960 7.958134 0.048362 2.009789 0.998591 29.964772 84.225494 0.623180 0.391198 -1.099555 0.023800 0.127883 0.122500 0.178680 -0.032529 0.028439 -0.073108 0.135360 -0.008177 -0.115023 0.014208 0.100815 10.575908 9.568336 -0.341753 2.061322 14.660509 2.563577 7.498880 0.033483 34 N 2.984419 4.409686 3.379698 0.087701 26.793846 0.32126084E+03 0.68561407E+04 7.452317 5.700325 0.173954 2.153699 0.998717 22.385376 57.221994 0.756679 0.379291 -1.112622 -0.022113 -0.041966 -0.011060 0.048708 -0.037867 0.047023 0.036828 -0.073329 -0.165820 -0.100624 0.018015 0.082609 8.531759 6.785762 -2.344628 0.997256 13.708037 1.531561 5.101477 0.000856 35 N 2.703929 6.452165 4.150594 -0.329135 39.201626 0.60713338E+03 0.15254089E+05 9.601174 7.958312 0.048557 2.009831 0.998592 29.965662 84.227944 0.623182 0.391191 -1.099562 -0.023803 -0.127904 -0.122513 0.178705 -0.032527 0.028429 -0.073125 0.135389 -0.008158 -0.115049 0.014230 0.100819 10.576149 9.568537 -0.341746 2.061355 14.660852 2.563653 7.499057 0.033486 36 O 6.682768 8.435361 6.541996 -0.794858 54.844598 0.10208396E+04 0.28883439E+05 11.628176 10.047516 -0.481240 1.835152 0.996566 33.153528 95.363575 0.583745 0.370844 -1.126804 0.022573 0.046028 -0.015464 0.053547 0.005551 0.028035 -0.027071 0.030704 -0.035323 -0.046743 0.007543 0.039201 13.102989 14.772754 5.317039 -2.736502 14.856340 -1.161784 9.679874 0.049042 37 O 4.387256 7.283183 6.320848 -0.749158 46.945978 0.84051605E+03 0.22569687E+05 10.392938 9.077783 -0.185888 1.961395 0.994041 30.784393 85.225920 0.620414 0.367659 -1.133428 -0.074059 -0.016382 -0.009537 0.076446 0.008568 -0.025542 0.013705 -0.003375 -0.016058 -0.034484 0.010451 0.024033 11.397910 16.594954 -0.972742 4.724760 8.078102 -0.592914 9.520673 0.040197 38 O 6.472641 5.953372 6.786884 -0.687781 31.628805 0.59664701E+03 0.14814524E+05 8.131890 7.732405 -0.504898 1.907697 0.993833 28.103328 76.637235 0.656437 0.375788 -1.118978 0.018615 -0.022962 0.071010 0.076917 -0.036750 -0.002801 0.034290 -0.044331 -0.026781 -0.046199 -0.015429 0.061628 8.459355 7.008064 -2.034441 -1.166663 11.170444 0.899662 7.199557 0.004024 39 O 3.603751 0.715698 8.954638 -0.781281 48.448495 0.88347138E+03 0.24075446E+05 10.706053 9.346612 -0.168687 1.941895 0.996044 32.156079 90.352771 0.606146 0.370806 -1.128438 0.024541 0.061858 0.019730 0.069412 -0.011493 0.010187 0.001050 0.024469 -0.065602 -0.024634 -0.004718 0.029352 11.689470 13.947605 3.444698 -3.632932 11.827577 -2.189997 9.293229 0.044975 40 O 3.411286 9.193512 8.667270 -0.748780 52.251257 0.86932099E+03 0.23567830E+05 11.288024 9.278867 -0.339792 1.912157 0.994543 31.028955 86.641488 0.608311 0.371399 -1.129259 -0.048209 -0.003748 -0.002066 0.048398 0.025191 -0.003640 0.010346 -0.001967 0.045618 -0.034752 0.012529 0.022223 12.900403 19.281494 -1.918729 4.877487 9.463213 -1.636481 9.956502 0.042338 41 O 4.583314 8.919511 10.838773 -0.722230 51.965322 0.80647465E+03 0.21526613E+05 11.334321 8.935550 -0.224003 1.936663 0.995968 31.363397 87.812132 0.618071 0.371264 -1.125745 -0.044049 -0.004207 0.017119 0.047446 0.007318 0.010601 -0.006691 0.008114 0.109986 -0.028653 -0.010563 0.039216 13.422539 8.097834 0.174866 1.740843 7.450835 1.157747 24.718947 0.034741 42 O 6.784422 7.324007 9.431919 -0.520015 29.433106 0.51572502E+03 0.12436093E+05 7.898607 7.281303 -0.454173 1.919916 0.995090 27.596025 75.922216 0.658884 0.385506 -1.103899 -0.126911 -0.002052 -0.065140 0.142667 0.058717 0.072722 -0.023112 0.205483 -0.277493 -0.133681 -0.046474 0.180155 8.244960 11.661452 1.431221 0.905267 7.375999 -0.170642 5.697431 0.003371 43 O 1.552294 0.889803 5.952267 -0.794846 54.843536 0.10208170E+04 0.28882625E+05 11.628015 10.047401 -0.481235 1.835159 0.996566 33.153134 95.361984 0.583749 0.370844 -1.126805 -0.022588 -0.046005 0.015494 0.053542 0.005545 0.028020 -0.027078 0.030736 -0.035296 -0.046740 0.007540 0.039200 13.102788 14.772597 5.316884 -2.736556 14.855964 -1.161828 9.679805 0.049042 44 O 3.847806 2.041981 6.173415 -0.749146 46.942263 0.84043598E+03 0.22567024E+05 10.392462 9.077392 -0.186078 1.961362 0.994039 30.783031 85.221476 0.620423 0.367662 -1.133424 0.074071 0.016360 0.009549 0.076455 0.008560 -0.025535 0.013698 -0.003368 -0.016062 -0.034470 0.010443 0.024027 11.397360 16.594094 -0.972739 4.724499 8.077754 -0.592916 9.520233 0.040190 45 O 1.762421 3.371792 5.707379 -0.687772 31.628380 0.59663695E+03 0.14814202E+05 8.131798 7.732330 -0.504868 1.907710 0.993833 28.103108 76.636288 0.656442 0.375787 -1.118980 -0.018618 0.022963 -0.071012 0.076919 -0.036748 -0.002805 0.034287 -0.044337 -0.026789 -0.046195 -0.015434 0.061629 8.459249 7.007971 -2.034389 -1.166650 11.170284 0.899636 7.199494 0.004024 46 O 4.631311 8.609466 3.539625 -0.781414 48.451693 0.88354248E+03 0.24077937E+05 10.706714 9.347164 -0.168966 1.941803 0.996044 32.156842 90.356789 0.606109 0.370820 -1.128424 -0.024538 -0.061890 -0.019770 0.069450 -0.011501 0.010227 0.001073 0.024446 -0.065588 -0.024656 -0.004700 0.029356 11.690213 13.948491 3.444971 -3.633161 11.828333 -2.190159 9.293816 0.044975 47 O 4.823776 0.131652 3.826993 -0.748805 52.253513 0.86936626E+03 0.23569321E+05 11.288265 9.279069 -0.339622 1.912196 0.994544 31.029657 86.643411 0.608309 0.371396 -1.129264 0.048206 0.003762 0.002052 0.048396 0.025201 -0.003652 0.010357 -0.001962 0.045611 -0.034767 0.012537 0.022229 12.900686 19.281996 -1.918724 4.877563 9.463375 -1.636480 9.956689 0.042341 48 O 3.651748 0.405653 1.655490 -0.722254 51.961849 0.80641118E+03 0.21524478E+05 11.333854 8.935222 -0.224066 1.936666 0.995967 31.362138 87.807479 0.618080 0.371266 -1.125745 0.044055 0.004203 -0.017135 0.047456 0.007324 0.010592 -0.006697 0.008119 0.109953 -0.028654 -0.010550 0.039203 13.421961 8.097518 0.174864 1.740724 7.450567 1.157667 24.717799 0.034737 49 O 1.450640 2.001157 3.062344 -0.520007 29.432805 0.51571804E+03 0.12435876E+05 7.898531 7.281237 -0.454140 1.919928 0.995090 27.595890 75.921559 0.658890 0.385504 -1.103901 0.126911 0.002050 0.065140 0.142667 0.058720 0.072723 -0.023109 0.205480 -0.277507 -0.133682 -0.046475 0.180157 8.244877 11.661310 1.431218 0.905256 7.375930 -0.170640 5.697392 0.003371 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 9.000002 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= 2385 The rms potential error without charges in kcal/mol is= 3.59999 The rms potential error with partial charges in kcal/mol is= 0.52555 The RRMSE value at monopole order= 0.14599 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.52140 The RRMSE value at monopole order with cloud penetration is= 0.14483 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.44433 The RRMSE value at dipole order= 0.12343 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.43143 The RRMSE value at dipole order with cloud penetration= 0.11984 ****************************************************** 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.