56 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 9.130400 0.000000 0.000000 }, { -3.936347 8.238287 0.000000 }, { -2.597065 -4.119205 13.880510 }] Nd 0.314389 4.119083 13.619556 2.082233 Nd 0.314407 4.119112 7.201209 2.082233 Nd 2.282599 -0.000001 0.260954 2.082233 Nd 2.282581 -0.000030 6.679301 2.082232 H -1.080332 -0.815647 12.853352 0.132688 H -3.484940 0.815533 12.853352 0.133374 H -1.028378 -0.733243 7.967413 0.132687 H 5.593533 0.733172 7.967413 0.133374 H 3.677320 4.934729 1.027158 0.132688 H 6.081928 3.303549 1.027158 0.133374 H 3.625366 4.852325 5.913097 0.132688 H -2.996545 3.385910 5.913097 0.133374 C -2.865175 -1.836372 13.070443 0.676738 C -2.028404 -0.604748 12.978554 -0.158593 C -1.700097 1.836256 13.070443 0.678696 C -2.536868 0.604633 12.978554 -0.160916 C -0.876877 1.317268 7.750322 0.676738 C -1.627409 0.031271 7.842211 -0.158592 C 5.442034 -1.317336 7.750322 0.678697 C 6.192565 -0.031340 7.842211 -0.160917 C 5.462163 5.955454 0.810067 0.676738 C 4.625392 4.723830 0.901956 -0.158593 C 4.297085 2.282826 0.810067 0.678697 C 5.133856 3.514449 0.901956 -0.160917 C 3.473865 2.801814 6.130188 0.676738 C 4.224397 4.087811 6.038299 -0.158592 C -2.845046 5.436418 6.130188 0.678696 C -3.595577 4.150422 6.038299 -0.160916 C 0.971655 3.704712 10.410382 0.529040 C -0.342860 4.533483 10.410382 0.526809 C 1.625333 0.414370 3.470127 0.529040 C 2.939848 -0.414401 3.470127 0.526808 O 1.501682 3.493724 11.520268 -0.603065 O 5.033787 -1.833652 12.825314 -0.614380 O -2.271098 -2.878682 13.427728 -0.738275 O -0.872893 4.744461 11.520268 -0.602153 O -0.468659 1.833539 12.825314 -0.615264 O -2.294176 2.878563 13.427728 -0.739007 O 1.390535 3.317435 9.300497 -0.603065 O -1.410235 2.427211 7.995451 -0.614381 O 0.319712 1.230603 7.393037 -0.738275 O -0.761734 4.920770 9.300497 -0.602152 O 2.039044 5.811005 7.995451 -0.615264 O 4.245447 -1.230668 7.393037 -0.739007 O 1.095306 0.625358 2.360242 -0.603065 O -2.436799 5.952734 1.055196 -0.614380 O 4.868086 6.997764 0.452782 -0.738275 O 3.469881 -0.625379 2.360242 -0.602153 O 3.065647 2.285543 1.055196 -0.615263 O 4.891164 1.240519 0.452782 -0.739006 O 1.206453 0.801647 4.580013 -0.603065 O 4.007223 1.691871 5.885059 -0.614381 O 2.277276 2.888479 6.487473 -0.738275 O 3.358722 -0.801688 4.580013 -0.602153 O 0.557944 -1.691923 5.885059 -0.615264 O -1.648459 5.349750 6.487473 -0.739007 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 Nd 0.314389 4.119083 13.619556 2.082233 134.537232 0.33272279E+04 0.11609314E+06 17.033583 15.341899 2.679921 2.489744 0.999667 85.104767 205.424048 0.661721 0.265281 -1.334960 -0.000546 -0.000875 -0.009704 0.009759 0.016268 -0.000235 0.000138 0.169003 0.031219 -0.091256 0.010406 0.080850 18.555919 20.645325 -0.592244 0.000132 18.267162 0.000500 16.755270 -0.000022 2 Nd 0.314407 4.119112 7.201209 2.082233 134.537348 0.33272316E+04 0.11609330E+06 17.033594 15.341909 2.679920 2.489744 0.999667 85.104782 205.424122 0.661721 0.265282 -1.334960 0.000554 0.000870 0.009704 0.009759 -0.055521 0.000224 -0.000153 -0.131492 0.031216 -0.091256 0.010405 0.080851 18.555932 19.169969 -1.297190 0.000399 19.742542 0.000332 16.755284 -0.000029 3 Nd 2.282599 -0.000001 0.260954 2.082233 134.537395 0.33272330E+04 0.11609336E+06 17.033599 15.341913 2.679920 2.489744 0.999667 85.104790 205.424158 0.661721 0.265282 -1.334960 0.000546 0.000874 0.009704 0.009759 0.016268 -0.000235 0.000138 0.169002 0.031224 -0.091257 0.010408 0.080849 18.555937 20.645343 -0.592244 0.000134 18.267179 0.000498 16.755290 -0.000024 4 Nd 2.282581 -0.000030 6.679301 2.082232 134.537446 0.33272344E+04 0.11609342E+06 17.033605 15.341917 2.679919 2.489744 0.999667 85.104782 205.424155 0.661721 0.265282 -1.334960 -0.000554 -0.000870 -0.009704 0.009758 -0.055521 0.000225 -0.000153 -0.131493 0.031220 -0.091257 0.010406 0.080851 18.555944 19.169983 -1.297193 0.000396 19.742552 0.000335 16.755297 -0.000023 5 H -1.080332 -0.815647 12.853352 0.132688 1.328039 0.10626109E+02 0.11144945E+03 1.961787 1.878468 -1.401155 2.215358 0.993422 3.684089 10.492829 0.468962 1.245273 -0.717252 0.034320 -0.006916 -0.013603 0.037560 -0.002797 -0.010650 0.006639 0.013987 -0.016944 -0.013639 -0.003113 0.016752 1.981550 2.546828 -0.207388 -0.029299 1.839296 -0.019536 1.558527 0.000009 6 H -3.484940 0.815533 12.853352 0.133374 1.329425 0.10641628E+02 0.11166391E+03 1.963905 1.880422 -1.411279 2.211173 0.993391 3.685719 10.503275 0.468455 1.246045 -0.717071 -0.034063 0.006610 -0.013480 0.037225 -0.002863 0.010673 -0.006792 0.014153 -0.016069 -0.013620 -0.003225 0.016845 1.983714 2.549789 -0.207705 0.029317 1.841353 0.019585 1.559999 0.000009 7 H -1.028378 -0.733243 7.967413 0.132687 1.328042 0.10626132E+02 0.11144973E+03 1.961789 1.878470 -1.401157 2.215358 0.993422 3.684092 10.492838 0.468962 1.245273 -0.717253 0.021036 -0.027985 0.013603 0.037560 -0.007199 0.010582 -0.006748 -0.004435 -0.016944 -0.013639 -0.003113 0.016752 1.981552 2.132156 -0.405525 -0.004995 2.253973 -0.034858 1.558528 0.000009 8 H 5.593533 0.733172 7.967413 0.133374 1.329424 0.10641618E+02 0.11166379E+03 1.963904 1.880421 -1.411279 2.211173 0.993391 3.685719 10.503274 0.468455 1.246045 -0.717071 -0.020649 0.027885 0.013480 0.037225 -0.007305 -0.010729 0.006702 -0.004437 -0.016069 -0.013620 -0.003225 0.016845 1.983713 2.134625 -0.406075 0.005032 2.256515 0.034896 1.559998 0.000009 9 H 3.677320 4.934729 1.027158 0.132688 1.328041 0.10626124E+02 0.11144964E+03 1.961788 1.878469 -1.401156 2.215358 0.993422 3.684092 10.492838 0.468962 1.245272 -0.717253 -0.034320 0.006916 0.013603 0.037560 -0.002797 -0.010650 0.006639 0.013987 -0.016944 -0.013639 -0.003113 0.016752 1.981551 2.546829 -0.207388 -0.029299 1.839297 -0.019536 1.558527 0.000009 10 H 6.081928 3.303549 1.027158 0.133374 1.329426 0.10641644E+02 0.11166415E+03 1.963907 1.880424 -1.411280 2.211173 0.993391 3.685722 10.503290 0.468454 1.246046 -0.717071 0.034063 -0.006610 0.013480 0.037225 -0.002863 0.010673 -0.006792 0.014153 -0.016069 -0.013620 -0.003225 0.016845 1.983716 2.549792 -0.207705 0.029317 1.841355 0.019585 1.560000 0.000009 11 H 3.625366 4.852325 5.913097 0.132688 1.328042 0.10626136E+02 0.11144980E+03 1.961790 1.878470 -1.401157 2.215357 0.993422 3.684093 10.492843 0.468962 1.245273 -0.717253 -0.021037 0.027985 -0.013603 0.037560 -0.007199 0.010582 -0.006748 -0.004435 -0.016944 -0.013639 -0.003113 0.016752 1.981553 2.132157 -0.405526 -0.004995 2.253973 -0.034858 1.558528 0.000009 12 H -2.996545 3.385910 5.913097 0.133374 1.329426 0.10641643E+02 0.11166412E+03 1.963907 1.880423 -1.411280 2.211173 0.993391 3.685723 10.503291 0.468454 1.246045 -0.717071 0.020649 -0.027885 -0.013480 0.037225 -0.007304 -0.010729 0.006702 -0.004437 -0.016069 -0.013620 -0.003225 0.016845 1.983716 2.134628 -0.406076 0.005032 2.256519 0.034896 1.560000 0.000009 13 C -2.865175 -1.836372 13.070443 0.676738 21.671935 0.22777804E+03 0.46217515E+04 7.245132 5.411140 -0.072983 2.047988 0.999427 21.447590 60.027117 0.626202 0.482055 -1.011363 -0.014209 -0.045398 -0.002000 0.047612 -0.027901 -0.017381 0.042043 -0.007995 0.343288 -0.086631 -0.040685 0.127316 8.390909 9.193862 1.166919 1.210497 11.421819 -1.121050 4.557047 0.000006 14 C -2.028404 -0.604748 12.978554 -0.158593 36.663444 0.43888538E+03 0.10316158E+05 9.518711 6.935255 0.113876 2.019039 0.999444 29.030825 82.755349 0.634066 0.410965 -1.070454 0.010317 0.023970 0.017889 0.031639 -0.002432 0.006192 0.006026 0.028476 0.223263 -0.051995 -0.023090 0.075085 11.315353 9.091365 0.823989 -0.161445 19.817892 -0.545580 5.036803 0.000010 15 C -1.700097 1.836256 13.070443 0.678696 21.639020 0.22737376E+03 0.46113709E+04 7.237408 5.405934 -0.069028 2.049462 0.999428 21.426927 59.949650 0.626591 0.481984 -1.011429 0.014980 0.045153 -0.002111 0.047620 -0.027947 0.017062 -0.042321 -0.008580 0.342069 -0.086555 -0.040470 0.127025 8.381552 9.184650 1.165777 -1.208999 11.407327 1.119542 4.552679 0.000006 16 C -2.536868 0.604633 12.978554 -0.160916 36.706198 0.43953862E+03 0.10334878E+05 9.522737 6.937996 0.116865 2.019625 0.999465 29.057287 82.831792 0.634301 0.410679 -1.070690 -0.010136 -0.023550 0.016807 0.030657 -0.002088 -0.006907 -0.005800 0.028730 0.225359 -0.052389 -0.023463 0.075851 11.320250 9.095916 0.824823 0.161437 19.826161 0.545521 5.038673 0.000010 17 C -0.876877 1.317268 7.750322 0.676738 21.671918 0.22777787E+03 0.46217473E+04 7.245129 5.411138 -0.072984 2.047987 0.999427 21.447595 60.027139 0.626202 0.482055 -1.011363 0.034836 0.032393 0.002000 0.047612 -0.014419 0.045429 0.002443 0.048437 0.343288 -0.086631 -0.040685 0.127316 8.390904 10.099839 1.599800 -1.533390 10.515828 0.608911 4.557046 0.000005 18 C -1.627409 0.031271 7.842211 -0.158592 36.663436 0.43888531E+03 0.10316156E+05 9.518710 6.935255 0.113876 2.019039 0.999444 29.030818 82.755326 0.634066 0.410965 -1.070454 -0.017180 -0.019643 -0.017889 0.031639 -0.012605 0.002768 0.008185 -0.014107 0.223263 -0.051995 -0.023089 0.075085 11.315351 17.183100 4.690300 -0.422668 11.726150 -0.380883 5.036802 0.000011 19 C 5.442034 -1.317336 7.750322 0.678697 21.639025 0.22737392E+03 0.46113750E+04 7.237411 5.405937 -0.069028 2.049463 0.999428 21.426930 59.949676 0.626590 0.481984 -1.011429 -0.034283 -0.032983 0.002110 0.047620 -0.014220 -0.045541 -0.002851 0.048876 0.342069 -0.086555 -0.040470 0.127025 8.381555 10.087233 1.597033 1.531387 10.504751 -0.608207 4.552682 0.000006 20 C 6.192565 -0.031340 7.842211 -0.160917 36.706185 0.43953849E+03 0.10334875E+05 9.522735 6.937995 0.116864 2.019625 0.999465 29.057296 82.831830 0.634301 0.410679 -1.070690 0.016879 0.019299 -0.016807 0.030657 -0.012488 -0.002255 -0.008732 -0.014801 0.225359 -0.052389 -0.023462 0.075851 11.320247 17.190035 4.692270 0.422620 11.732033 0.380851 5.038672 0.000009 21 C 5.462163 5.955454 0.810067 0.676738 21.671934 0.22777802E+03 0.46217509E+04 7.245132 5.411139 -0.072983 2.047988 0.999427 21.447589 60.027112 0.626202 0.482055 -1.011364 0.014210 0.045398 0.002000 0.047612 -0.027901 -0.017381 0.042043 -0.007995 0.343288 -0.086631 -0.040685 0.127316 8.390909 9.193861 1.166920 1.210497 11.421819 -1.121049 4.557046 0.000006 22 C 4.625392 4.723830 0.901956 -0.158593 36.663447 0.43888538E+03 0.10316158E+05 9.518712 6.935256 0.113875 2.019039 0.999444 29.030827 82.755364 0.634065 0.410965 -1.070454 -0.010317 -0.023970 -0.017890 0.031639 -0.002432 0.006192 0.006027 0.028477 0.223263 -0.051995 -0.023090 0.075085 11.315355 9.091367 0.823988 -0.161445 19.817895 -0.545580 5.036804 0.000010 23 C 4.297085 2.282826 0.810067 0.678697 21.639019 0.22737375E+03 0.46113705E+04 7.237407 5.405933 -0.069027 2.049463 0.999428 21.426926 59.949645 0.626591 0.481984 -1.011429 -0.014980 -0.045153 0.002111 0.047620 -0.027947 0.017062 -0.042321 -0.008580 0.342069 -0.086555 -0.040470 0.127025 8.381551 9.184650 1.165779 -1.208999 11.407326 1.119541 4.552678 0.000006 24 C 5.133856 3.514449 0.901956 -0.160917 36.706238 0.43953915E+03 0.10334894E+05 9.522744 6.938000 0.116863 2.019624 0.999465 29.057308 82.831879 0.634301 0.410679 -1.070690 0.010136 0.023550 -0.016808 0.030657 -0.002088 -0.006907 -0.005800 0.028730 0.225358 -0.052389 -0.023463 0.075851 11.320260 9.095924 0.824824 0.161437 19.826179 0.545522 5.038676 0.000010 25 C 3.473865 2.801814 6.130188 0.676738 21.671909 0.22777777E+03 0.46217445E+04 7.245125 5.411136 -0.072982 2.047988 0.999427 21.447587 60.027098 0.626202 0.482055 -1.011364 -0.034836 -0.032393 -0.001999 0.047611 -0.014419 0.045429 0.002443 0.048437 0.343288 -0.086631 -0.040685 0.127316 8.390900 10.099834 1.599799 -1.533389 10.515821 0.608911 4.557044 0.000006 26 C 4.224397 4.087811 6.038299 -0.158592 36.663435 0.43888532E+03 0.10316156E+05 9.518709 6.935255 0.113877 2.019040 0.999444 29.030818 82.755323 0.634066 0.410965 -1.070454 0.017180 0.019643 0.017890 0.031639 -0.012605 0.002768 0.008185 -0.014107 0.223263 -0.051995 -0.023090 0.075085 11.315350 17.183099 4.690298 -0.422668 11.726148 -0.380882 5.036802 0.000010 27 C -2.845046 5.436418 6.130188 0.678696 21.639027 0.22737395E+03 0.46113758E+04 7.237412 5.405937 -0.069027 2.049463 0.999428 21.426933 59.949688 0.626590 0.481984 -1.011429 0.034283 0.032983 -0.002110 0.047620 -0.014220 -0.045542 -0.002851 0.048876 0.342069 -0.086555 -0.040470 0.127025 8.381556 10.087233 1.597033 1.531386 10.504753 -0.608208 4.552682 0.000006 28 C -3.595577 4.150422 6.038299 -0.160916 36.706166 0.43953824E+03 0.10334867E+05 9.522731 6.937992 0.116865 2.019625 0.999465 29.057290 82.831805 0.634301 0.410679 -1.070690 -0.016879 -0.019299 0.016808 0.030657 -0.012488 -0.002256 -0.008732 -0.014802 0.225358 -0.052389 -0.023462 0.075851 11.320241 17.190025 4.692264 0.422619 11.732028 0.380851 5.038669 0.000010 29 C 0.971655 3.704712 10.410382 0.529040 23.167526 0.26453186E+03 0.55511123E+04 7.382613 5.748579 0.040132 2.067056 0.999301 22.914078 64.422394 0.623060 0.468462 -1.022462 0.127283 -0.080249 0.000000 0.150469 0.114730 -0.013666 -0.021676 -0.109639 -0.285396 -0.097543 -0.079588 0.177132 8.268478 6.615841 -1.462919 0.349867 5.217841 0.554923 12.971753 0.000002 30 C -0.342860 4.533483 10.410382 0.526809 23.232216 0.26541001E+03 0.55739166E+04 7.393261 5.756095 0.046643 2.068201 0.999380 22.955854 64.556120 0.623007 0.468134 -1.022685 -0.127020 0.080083 -0.000000 0.150158 0.114552 0.013308 0.021108 -0.109469 -0.286042 -0.097634 -0.079283 0.176918 8.280874 6.624573 -1.465057 -0.350536 5.224531 -0.555986 12.993518 0.000002 31 C 1.625333 0.414370 3.470127 0.529040 23.167529 0.26453190E+03 0.55511135E+04 7.382613 5.748579 0.040132 2.067056 0.999301 22.914083 64.422411 0.623060 0.468462 -1.022462 -0.127284 0.080249 0.000000 0.150469 0.114730 -0.013666 -0.021676 -0.109639 -0.285395 -0.097543 -0.079588 0.177132 8.268478 6.615842 -1.462919 0.349870 5.217841 0.554921 12.971751 0.000002 32 C 2.939848 -0.414401 3.470127 0.526808 23.232228 0.26541015E+03 0.55739211E+04 7.393266 5.756099 0.046642 2.068200 0.999380 22.955870 64.556199 0.623007 0.468134 -1.022685 0.127020 -0.080083 0.000000 0.150158 0.114552 0.013308 0.021109 -0.109469 -0.286042 -0.097634 -0.079283 0.176918 8.280880 6.624578 -1.465058 -0.350539 5.224533 -0.555985 12.993528 0.000001 33 O 1.501682 3.493724 11.520268 -0.603065 39.031083 0.58461318E+03 0.14385964E+05 9.185609 7.559092 0.220768 2.093701 0.997930 29.029409 77.814005 0.679100 0.366524 -1.130367 0.029341 -0.034342 -0.090445 0.101097 0.087508 0.027307 -0.026160 -0.115708 0.098927 -0.129583 0.039170 0.090413 10.319252 7.663484 -0.373592 3.160872 6.360384 -1.004138 16.933887 0.000006 34 O 5.033787 -1.833652 12.825314 -0.614380 33.240820 0.52731918E+03 0.12584988E+05 8.097112 7.046700 0.642524 2.245542 0.998083 27.988797 72.731660 0.726771 0.353126 -1.146450 0.014801 0.053352 -0.057381 0.079738 -0.011112 0.016408 0.038329 0.142791 0.123551 -0.103692 0.038918 0.064774 8.675920 12.851195 1.310784 1.538910 7.274254 0.470683 5.902312 0.000007 35 O -2.271098 -2.878682 13.427728 -0.738275 50.815321 0.74553617E+03 0.19493967E+05 10.971995 8.545338 0.100472 2.023378 0.997238 31.407359 86.756993 0.637755 0.367300 -1.129871 -0.048582 0.053080 -0.012300 0.073000 -0.039162 0.005214 0.007046 -0.102364 0.270386 -0.109770 0.019032 0.090738 12.806925 11.792308 -4.494463 3.351526 17.803031 -4.087986 8.825437 0.000003 36 O -0.872893 4.744461 11.520268 -0.602153 38.997075 0.58391346E+03 0.14364698E+05 9.181236 7.555426 0.228134 2.095969 0.997912 29.012564 77.762374 0.679137 0.366607 -1.130283 -0.029155 0.034161 -0.090855 0.101349 0.088207 -0.027373 0.026345 -0.115327 0.102219 -0.130583 0.040179 0.090404 10.314249 7.659701 -0.373395 -3.159506 6.357440 1.003440 16.925606 0.000006 37 O -0.468659 1.833539 12.825314 -0.615264 33.290383 0.52831787E+03 0.12615371E+05 8.107279 7.055214 0.637260 2.243631 0.998036 28.003562 72.799895 0.726014 0.353310 -1.146247 -0.014225 -0.053112 -0.057336 0.079439 -0.011639 -0.016419 -0.038355 0.141006 0.124674 -0.103142 0.038787 0.064355 8.687134 12.867870 1.313709 -1.541089 7.284429 -0.471384 5.909105 0.000007 38 O -2.294176 2.878563 13.427728 -0.739007 50.826692 0.74578695E+03 0.19501243E+05 10.970923 8.544792 0.015933 2.001274 0.997807 31.417247 86.772508 0.638027 0.367130 -1.130055 0.047808 -0.052768 -0.012206 0.072243 -0.038112 -0.004682 -0.007250 -0.102758 0.268984 -0.109030 0.018729 0.090300 12.805410 11.791706 -4.493829 -3.351221 17.800092 4.087353 8.824430 0.000002 39 O 1.390535 3.317435 9.300497 -0.603065 39.031048 0.58461241E+03 0.14385941E+05 9.185602 7.559087 0.220769 2.093702 0.997930 29.029406 77.813992 0.679100 0.366524 -1.130367 0.043636 -0.011669 0.090445 0.101097 0.099989 -0.035377 0.013361 -0.063469 0.098927 -0.129583 0.039170 0.090413 10.319244 6.893241 -0.741621 -2.268754 7.130618 2.419119 16.933874 0.000006 40 O -1.410235 2.427211 7.995451 -0.614381 33.240831 0.52731919E+03 0.12584989E+05 8.097114 7.046700 0.642522 2.245541 0.998083 27.988806 72.731697 0.726771 0.353126 -1.146450 -0.041758 -0.036356 0.057381 0.079738 -0.062527 0.027510 0.031329 -0.072421 0.123550 -0.103692 0.038918 0.064774 8.675923 7.291046 -1.345924 -0.238772 12.834411 1.591473 5.902313 0.000007 41 O 0.319712 1.230603 7.393037 -0.738275 50.815325 0.74553613E+03 0.19493967E+05 10.971996 8.545338 0.100471 2.023378 0.997238 31.407363 86.757016 0.637754 0.367300 -1.129870 -0.068838 0.020951 0.012300 0.073000 0.015216 0.004109 0.007742 0.125248 0.270386 -0.109770 0.019032 0.090738 12.806926 20.182524 -0.485531 -5.133487 9.412816 1.261624 8.825438 0.000002 42 O -0.761734 4.920770 9.300497 -0.602152 38.997043 0.58391279E+03 0.14364678E+05 9.181231 7.555422 0.228135 2.095969 0.997912 29.012559 77.762357 0.679137 0.366607 -1.130283 -0.043393 0.011579 0.090855 0.101349 0.100279 0.035572 -0.013340 -0.064795 0.102219 -0.130583 0.040179 0.090404 10.314243 6.889989 -0.741172 2.267538 7.127146 -2.418190 16.925593 0.000007 43 O 2.039044 5.811005 7.995451 -0.615264 33.290385 0.52831822E+03 0.12615381E+05 8.107279 7.055217 0.637260 2.243631 0.998036 28.003559 72.799884 0.726014 0.353310 -1.146247 0.041790 0.035733 0.057336 0.079439 -0.062163 -0.027529 -0.031351 -0.070479 0.124674 -0.103142 0.038787 0.064355 8.687134 7.300154 -1.346613 0.239076 12.852142 -1.593736 5.909106 0.000007 44 O 4.245447 -1.230668 7.393037 -0.739007 50.826710 0.74578704E+03 0.19501246E+05 10.970925 8.544792 0.015934 2.001275 0.997807 31.417250 86.772521 0.638027 0.367130 -1.130055 0.068224 -0.020387 0.012206 0.072243 0.016028 -0.004523 -0.007350 0.123861 0.268984 -0.109029 0.018729 0.090300 12.805412 20.179533 -0.486036 5.132785 9.412272 -1.261618 8.824431 0.000003 45 O 1.095306 0.625358 2.360242 -0.603065 39.031094 0.58461327E+03 0.14385968E+05 9.185611 7.559093 0.220767 2.093701 0.997930 29.029419 77.814048 0.679100 0.366524 -1.130367 -0.029341 0.034341 0.090445 0.101097 0.087509 0.027307 -0.026160 -0.115708 0.098928 -0.129584 0.039170 0.090414 10.319254 7.663488 -0.373594 3.160875 6.360386 -1.004139 16.933888 0.000006 46 O -2.436799 5.952734 1.055196 -0.614380 33.240839 0.52731957E+03 0.12585000E+05 8.097115 7.046703 0.642523 2.245542 0.998083 27.988804 72.731687 0.726771 0.353126 -1.146450 -0.014801 -0.053352 0.057381 0.079738 -0.011112 0.016408 0.038329 0.142792 0.123551 -0.103692 0.038918 0.064774 8.675924 12.851200 1.310786 1.538911 7.274258 0.470684 5.902314 0.000006 47 O 4.868086 6.997764 0.452782 -0.738275 50.815296 0.74553576E+03 0.19493954E+05 10.971991 8.545335 0.100472 2.023378 0.997238 31.407351 86.756962 0.637755 0.367300 -1.129871 0.048582 -0.053080 0.012300 0.073000 -0.039162 0.005214 0.007046 -0.102364 0.270387 -0.109770 0.019032 0.090738 12.806921 11.792303 -4.494461 3.351524 17.803025 -4.087984 8.825433 0.000003 48 O 3.469881 -0.625379 2.360242 -0.602153 38.997138 0.58391443E+03 0.14364729E+05 9.181248 7.555435 0.228131 2.095968 0.997912 29.012586 77.762477 0.679136 0.366607 -1.130283 0.029155 -0.034161 0.090855 0.101349 0.088207 -0.027373 0.026345 -0.115328 0.102220 -0.130584 0.040179 0.090405 10.314263 7.659712 -0.373396 -3.159513 6.357447 1.003442 16.925630 0.000006 49 O 3.065647 2.285543 1.055196 -0.615263 33.290370 0.52831763E+03 0.12615363E+05 8.107276 7.055212 0.637261 2.243631 0.998036 28.003560 72.799879 0.726014 0.353310 -1.146247 0.014225 0.053112 0.057336 0.079440 -0.011639 -0.016420 -0.038355 0.141005 0.124674 -0.103142 0.038787 0.064355 8.687131 12.867864 1.313709 -1.541088 7.284426 -0.471384 5.909103 0.000007 50 O 4.891164 1.240519 0.452782 -0.739006 50.826688 0.74578692E+03 0.19501242E+05 10.970922 8.544792 0.015933 2.001274 0.997807 31.417245 86.772503 0.638027 0.367130 -1.130055 -0.047808 0.052768 0.012206 0.072243 -0.038112 -0.004682 -0.007250 -0.102758 0.268984 -0.109030 0.018729 0.090300 12.805409 11.791705 -4.493827 -3.351219 17.800093 4.087352 8.824429 0.000002 51 O 1.206453 0.801647 4.580013 -0.603065 39.031092 0.58461331E+03 0.14385969E+05 9.185610 7.559093 0.220768 2.093701 0.997930 29.029413 77.814024 0.679100 0.366524 -1.130367 -0.043636 0.011668 -0.090445 0.101097 0.099989 -0.035377 0.013361 -0.063470 0.098927 -0.129584 0.039170 0.090413 10.319254 6.893246 -0.741621 -2.268755 7.130623 2.419120 16.933892 0.000006 52 O 4.007223 1.691871 5.885059 -0.614381 33.240826 0.52731911E+03 0.12584986E+05 8.097113 7.046700 0.642523 2.245542 0.998083 27.988802 72.731683 0.726771 0.353126 -1.146450 0.041758 0.036356 -0.057381 0.079738 -0.062527 0.027510 0.031329 -0.072421 0.123550 -0.103692 0.038918 0.064774 8.675922 7.291045 -1.345922 -0.238771 12.834409 1.591473 5.902313 0.000007 53 O 2.277276 2.888479 6.487473 -0.738275 50.815265 0.74553513E+03 0.19493933E+05 10.971986 8.545331 0.100472 2.023378 0.997238 31.407347 86.756943 0.637755 0.367300 -1.129871 0.068838 -0.020951 -0.012300 0.073000 0.015216 0.004109 0.007742 0.125248 0.270387 -0.109770 0.019032 0.090738 12.806913 20.182504 -0.485530 -5.133480 9.412807 1.261622 8.825429 0.000003 54 O 3.358722 -0.801688 4.580013 -0.602153 38.997168 0.58391511E+03 0.14364750E+05 9.181254 7.555440 0.228130 2.095967 0.997912 29.012589 77.762493 0.679136 0.366607 -1.130283 0.043392 -0.011578 -0.090855 0.101349 0.100280 0.035572 -0.013340 -0.064796 0.102220 -0.130584 0.040179 0.090405 10.314270 6.890004 -0.741173 2.267542 7.127162 -2.418195 16.925644 0.000006 55 O 0.557944 -1.691923 5.885059 -0.615264 33.290408 0.52831866E+03 0.12615394E+05 8.107284 7.055220 0.637259 2.243630 0.998036 28.003566 72.799915 0.726014 0.353310 -1.146247 -0.041790 -0.035733 -0.057336 0.079440 -0.062163 -0.027529 -0.031351 -0.070479 0.124675 -0.103142 0.038787 0.064355 8.687139 7.300158 -1.346614 0.239076 12.852149 -1.593737 5.909109 0.000007 56 O -1.648459 5.349750 6.487473 -0.739007 50.826716 0.74578722E+03 0.19501252E+05 10.970925 8.544793 0.015933 2.001274 0.997807 31.417253 86.772533 0.638027 0.367130 -1.130055 -0.068224 0.020387 -0.012206 0.072243 0.016029 -0.004523 -0.007351 0.123861 0.268985 -0.109030 0.018729 0.090300 12.805412 20.179533 -0.486036 5.132783 9.412274 -1.261619 8.824430 0.000003 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000231 The total net atomic charge of the unit cell is 0.000002 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= 25264 The rms potential error without charges in kcal/mol is= 7.94667 The rms potential error with partial charges in kcal/mol is= 1.17234 The RRMSE value at monopole order= 0.14753 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.16006 The RRMSE value at monopole order with cloud penetration is= 0.14598 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.91419 The RRMSE value at dipole order= 0.11504 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.89316 The RRMSE value at dipole order with cloud penetration= 0.11239 ****************************************************** 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.