112 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 13.854200 0.000000 0.000000 }, { 3.382384 13.434967 0.000000 }, { 6.398562 4.987326 14.304650 }] Nd 18.660727 11.441602 7.143027 2.085729 Nd 4.784633 0.625952 0.009298 2.085729 Nd 4.974419 6.980691 7.161623 2.085729 Nd 12.451951 12.809015 -0.009298 2.085729 H 17.587639 14.989307 10.619772 0.134999 H 14.016900 16.704803 11.181945 0.132250 H 14.557031 14.160514 8.119319 0.141804 H 14.855793 10.987509 9.349519 0.146992 H 8.004831 7.520036 10.837203 0.134999 H 7.213011 11.401547 10.275030 0.132250 H 9.548441 10.256594 13.337656 0.141804 H 12.552489 9.192211 12.107456 0.146992 H 6.047507 3.432986 3.684878 0.134999 H 9.618246 1.717490 3.122705 0.132250 H 9.078115 4.261779 6.185331 0.141804 H 8.779353 7.434784 4.955131 0.146992 H 15.630315 10.902257 3.467447 0.134999 H 16.422135 7.020746 4.029620 0.132250 H 14.086705 8.165699 0.966994 0.141804 H 11.082657 9.230082 2.197194 0.146992 H 15.845628 7.342409 10.728487 0.125105 H 7.789518 11.079884 3.576163 0.125105 C 16.215041 14.422657 9.256539 0.004512 C 16.702290 15.109120 10.362288 -0.095533 C 15.899490 15.971426 11.086104 -0.020548 C 14.579702 16.139208 10.704170 -0.139609 C 14.112627 15.446872 9.596990 0.083541 C 14.896964 14.602570 8.863161 -0.120187 C 17.076153 13.443822 8.479797 0.596716 C 16.441459 16.728618 12.279112 0.678481 C 15.536889 9.144857 9.883083 -0.007221 C 14.687863 10.251896 9.893096 -0.133983 C 16.723134 9.138631 8.940406 0.682048 C 8.889442 8.712756 12.200436 0.004513 C 8.104793 8.407845 11.094687 -0.095532 C 7.464578 9.396878 10.370871 -0.020549 C 7.624088 10.717690 10.752805 -0.139609 C 8.409506 11.001604 11.859985 0.083541 C 9.036770 10.034871 12.593814 -0.120187 C 9.628424 7.638727 12.977178 0.596716 C 6.597982 9.056170 9.177863 0.678481 C 14.173099 8.081858 11.573892 -0.007221 C 13.306841 9.175466 11.563879 -0.133983 C 13.889525 6.929989 12.516569 0.682048 C 7.420105 3.999636 5.048111 0.004512 C 6.932856 3.313173 3.942362 -0.095533 C 7.735656 2.450867 3.218546 -0.020548 C 9.055444 2.283085 3.600480 -0.139609 C 9.522519 2.975421 4.707660 0.083541 C 8.738182 3.819723 5.441489 -0.120187 C 6.558993 4.978471 5.824853 0.596716 C 7.193687 1.693675 2.025538 0.678481 C 8.098257 9.277436 4.421567 -0.007221 C 8.947283 8.170397 4.411554 -0.133983 C 6.912012 9.283662 5.364244 0.682048 C 14.745704 9.709537 2.104214 0.004513 C 15.530353 10.014448 3.209963 -0.095532 C 16.170568 9.025415 3.933779 -0.020549 C 16.011058 7.704603 3.551845 -0.139609 C 15.225640 7.420689 2.444665 0.083541 C 14.598376 8.387422 1.710836 -0.120187 C 14.006722 10.783566 1.327472 0.596716 C 17.037164 9.366123 5.126787 0.678481 C 9.462047 10.340435 2.730758 -0.007220 C 10.328305 9.246827 2.740771 -0.133983 C 9.745621 11.492304 1.788081 0.682048 C 15.273866 8.075958 10.728487 -0.103774 C 13.596282 10.228240 10.728487 0.080602 C 8.361280 10.346335 3.576163 -0.103774 C 10.038864 8.194053 3.576163 0.080602 N 12.700030 15.613585 9.185016 0.547221 N 8.592712 12.412156 12.271959 0.547221 N 10.935116 2.808708 5.119634 0.547221 N 15.042434 6.010137 2.032691 0.547221 N 12.692564 11.387678 10.728487 0.525811 N 10.942582 7.034615 3.576163 0.525811 O 16.618880 12.943134 7.429835 -0.619638 O 18.224926 13.168877 8.914658 -0.673409 O 17.651732 16.562297 12.552330 -0.632063 O 15.653814 17.503390 12.881337 -0.725093 O 11.958343 16.177971 9.956036 -0.350258 O 12.371681 15.176238 8.107876 -0.342158 O 17.281644 8.039480 8.732989 -0.711328 O 17.035915 10.233355 8.426869 -0.641162 O 11.640606 11.312837 11.355031 -0.335976 O 10.225600 7.959924 14.027140 -0.619638 O 9.614586 6.457591 12.542317 -0.673409 O 6.463792 7.841914 8.904645 -0.632063 O 6.038951 10.009135 8.575638 -0.725093 O 8.226481 13.269189 11.500939 -0.350257 O 9.096988 12.623795 13.349099 -0.342158 O 14.819059 6.120031 12.723986 -0.711329 O 12.751564 6.893940 13.030106 -0.641162 O 13.021966 12.389531 10.101944 -0.335977 O 7.016266 5.479159 6.874815 -0.619638 O 5.410220 5.253416 5.389992 -0.673409 O 5.983414 1.859996 1.752320 -0.632063 O 7.981332 0.918903 1.423313 -0.725093 O 11.676803 2.244322 4.348614 -0.350258 O 11.263465 3.246055 6.196774 -0.342158 O 6.353502 10.382813 5.571661 -0.711328 O 6.599231 8.188938 5.877781 -0.641161 O 11.994540 7.109456 2.949619 -0.335976 O 13.409546 10.462369 0.277510 -0.619638 O 14.020560 11.964702 1.762333 -0.673409 O 17.171354 10.580379 5.400005 -0.632063 O 17.596195 8.413158 5.729012 -0.725093 O 15.408665 5.153104 2.803711 -0.350258 O 14.538158 5.798498 0.955551 -0.342158 O 8.816087 12.302262 1.580664 -0.711329 O 10.883582 11.528353 1.274544 -0.641162 O 10.613180 6.032762 4.202706 -0.335977 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 18.660727 11.441602 7.143027 2.085729 133.553736 0.30039735E+04 0.10239877E+06 17.135611 14.557036 2.494382 2.442670 0.999723 84.726080 203.621888 0.679245 0.264534 -1.332918 -0.011787 -0.017401 0.008976 0.022853 0.093916 -0.003844 -0.145172 0.089328 0.169678 -0.195999 0.023889 0.172110 20.237322 21.236991 -4.987472 -4.038373 19.224345 4.014527 20.250630 0.000010 2 Nd 4.784633 0.625952 0.009298 2.085729 133.553725 0.30039733E+04 0.10239876E+06 17.135609 14.557035 2.494382 2.442670 0.999723 84.726079 203.621881 0.679245 0.264534 -1.332918 0.019752 0.007182 -0.008976 0.022854 0.103869 -0.141718 0.031715 0.010261 0.169678 -0.195999 0.023889 0.172110 20.237320 16.982705 -3.916416 2.907112 23.478631 -4.896285 20.250625 0.000008 3 Nd 4.974419 6.980691 7.161623 2.085729 133.553775 0.30039746E+04 0.10239882E+06 17.135614 14.557039 2.494382 2.442670 0.999723 84.726085 203.621912 0.679245 0.264534 -1.332918 0.011787 0.017401 -0.008976 0.022853 0.093916 -0.003844 -0.145173 0.089328 0.169678 -0.196000 0.023889 0.172111 20.237327 21.236996 -4.987474 -4.038375 19.224350 4.014529 20.250635 0.000006 4 Nd 12.451951 12.809015 -0.009298 2.085729 133.553750 0.30039738E+04 0.10239879E+06 17.135612 14.557037 2.494382 2.442670 0.999723 84.726080 203.621890 0.679245 0.264534 -1.332918 -0.019752 -0.007182 0.008976 0.022853 0.103869 -0.141718 0.031715 0.010261 0.169678 -0.196000 0.023889 0.172111 20.237324 16.982707 -3.916417 2.907112 23.478636 -4.896287 20.250628 0.000004 5 H 17.587639 14.989307 10.619772 0.134999 1.071092 0.78172374E+01 0.75637998E+02 1.675319 1.594779 -1.095644 2.378162 0.997292 3.276115 8.849193 0.518848 1.220054 -0.723736 0.040226 -0.007306 0.012039 0.042620 -0.003927 0.004773 -0.001316 0.019312 -0.012711 -0.008353 -0.005534 0.013887 1.697781 2.068551 -0.121139 0.232332 1.471827 0.115594 1.552966 -0.000000 6 H 14.016900 16.704803 11.181945 0.132250 1.185284 0.89106745E+01 0.89824303E+02 1.840182 1.737316 -1.386807 2.230537 0.994675 3.606867 10.215843 0.478349 1.270218 -0.710596 -0.020250 0.025943 0.019523 0.038265 -0.008238 -0.008077 0.000735 -0.010650 -0.003425 -0.013272 0.001080 0.012192 1.876722 1.846989 -0.295389 -0.132716 1.939798 0.427017 1.843378 -0.000001 7 H 14.557031 14.160514 8.119319 0.141804 1.217095 0.92603976E+01 0.94520055E+02 1.906785 1.799969 -1.327229 2.270986 0.994444 3.569735 10.268513 0.457383 1.311994 -0.702875 -0.010293 -0.022979 -0.035683 0.043672 0.007952 0.005824 0.012089 -0.009160 0.032952 -0.014732 -0.006489 0.021221 1.956780 1.801418 0.042014 0.280943 1.860631 0.325235 2.208290 -0.000001 8 H 14.855793 10.987509 9.349519 0.146992 1.033530 0.74769276E+01 0.72244658E+02 1.691725 1.600807 -1.230802 2.317716 0.996288 3.403772 9.484507 0.493216 1.285246 -0.707457 0.012115 0.030126 -0.027415 0.042496 0.007473 0.001234 -0.009957 -0.009012 0.021500 -0.014279 -0.000760 0.015039 1.726126 1.529972 0.100034 -0.223387 2.007470 -0.400194 1.640937 -0.000002 9 H 8.004831 7.520036 10.837203 0.134999 1.071098 0.78172963E+01 0.75638772E+02 1.675331 1.594790 -1.095646 2.378162 0.997291 3.276127 8.849261 0.518844 1.220062 -0.723734 -0.002735 -0.040793 -0.012039 0.042620 0.001114 -0.000110 0.004950 -0.020727 -0.012712 -0.008352 -0.005535 0.013887 1.697794 1.450044 0.034579 0.168820 2.090360 0.197083 1.552977 -0.000000 10 H 7.213011 11.401547 10.275030 0.132250 1.185284 0.89106736E+01 0.89824299E+02 1.840183 1.737317 -1.386806 2.230537 0.994675 3.606866 10.215843 0.478348 1.270219 -0.710596 -0.020214 0.025971 -0.019523 0.038265 -0.009778 -0.001260 -0.008012 0.001578 -0.003425 -0.013272 0.001080 0.012192 1.876722 1.794398 -0.282149 0.381694 1.992391 -0.232952 1.843378 -0.000001 11 H 9.548441 10.256594 13.337656 0.141804 1.217096 0.92604057E+01 0.94520163E+02 1.906786 1.799971 -1.327230 2.270986 0.994444 3.569736 10.268519 0.457383 1.311995 -0.702875 0.024797 0.004372 0.035683 0.043672 0.004835 0.013145 0.002696 0.015598 0.032952 -0.014732 -0.006489 0.021221 1.956781 1.876996 0.022987 0.383983 1.785055 0.193039 2.208291 -0.000001 12 H 12.552489 9.192211 12.107456 0.146992 1.033530 0.74769266E+01 0.72244650E+02 1.691725 1.600808 -1.230802 2.317716 0.996288 3.403772 9.484509 0.493216 1.285246 -0.707457 -0.032172 -0.004393 0.027415 0.042496 0.004449 -0.009354 0.003628 0.015014 0.021500 -0.014279 -0.000760 0.015039 1.726127 2.026376 -0.024940 -0.442622 1.511067 -0.118924 1.640938 -0.000002 13 H 6.047507 3.432986 3.684878 0.134999 1.071092 0.78172375E+01 0.75638004E+02 1.675319 1.594780 -1.095644 2.378162 0.997292 3.276115 8.849195 0.518848 1.220055 -0.723736 -0.040226 0.007306 -0.012039 0.042620 -0.003927 0.004773 -0.001316 0.019312 -0.012711 -0.008353 -0.005534 0.013888 1.697782 2.068551 -0.121139 0.232332 1.471827 0.115594 1.552966 -0.000000 14 H 9.618246 1.717490 3.122705 0.132250 1.185284 0.89106742E+01 0.89824303E+02 1.840183 1.737316 -1.386807 2.230537 0.994675 3.606867 10.215844 0.478348 1.270219 -0.710596 0.020250 -0.025943 -0.019523 0.038265 -0.008238 -0.008077 0.000735 -0.010650 -0.003425 -0.013272 0.001080 0.012192 1.876722 1.846989 -0.295389 -0.132716 1.939798 0.427017 1.843378 -0.000001 15 H 9.078115 4.261779 6.185331 0.141804 1.217095 0.92603973E+01 0.94520056E+02 1.906785 1.799970 -1.327229 2.270987 0.994444 3.569735 10.268515 0.457383 1.311995 -0.702875 0.010293 0.022979 0.035683 0.043672 0.007952 0.005824 0.012089 -0.009159 0.032952 -0.014732 -0.006489 0.021221 1.956780 1.801418 0.042014 0.280943 1.860631 0.325235 2.208291 -0.000001 16 H 8.779353 7.434784 4.955131 0.146992 1.033530 0.74769308E+01 0.72244694E+02 1.691725 1.600807 -1.230802 2.317715 0.996288 3.403773 9.484509 0.493216 1.285245 -0.707457 -0.012115 -0.030126 0.027415 0.042496 0.007473 0.001234 -0.009957 -0.009012 0.021500 -0.014279 -0.000760 0.015039 1.726126 1.529972 0.100034 -0.223387 2.007470 -0.400194 1.640937 -0.000002 17 H 15.630315 10.902257 3.467447 0.134999 1.071097 0.78172936E+01 0.75638742E+02 1.675331 1.594790 -1.095646 2.378162 0.997291 3.276126 8.849259 0.518843 1.220062 -0.723734 0.002735 0.040793 0.012039 0.042620 0.001114 -0.000110 0.004950 -0.020728 -0.012712 -0.008352 -0.005535 0.013887 1.697794 1.450044 0.034579 0.168820 2.090361 0.197083 1.552977 -0.000000 18 H 16.422135 7.020746 4.029620 0.132250 1.185285 0.89106786E+01 0.89824354E+02 1.840183 1.737316 -1.386807 2.230537 0.994675 3.606867 10.215843 0.478349 1.270218 -0.710596 0.020214 -0.025971 0.019523 0.038265 -0.009778 -0.001260 -0.008012 0.001578 -0.003425 -0.013272 0.001080 0.012192 1.876722 1.794397 -0.282149 0.381694 1.992391 -0.232952 1.843378 -0.000001 19 H 14.086705 8.165699 0.966994 0.141804 1.217095 0.92604004E+01 0.94520090E+02 1.906785 1.799970 -1.327230 2.270986 0.994444 3.569735 10.268513 0.457383 1.311994 -0.702875 -0.024797 -0.004372 -0.035683 0.043672 0.004835 0.013145 0.002696 0.015598 0.032952 -0.014732 -0.006489 0.021221 1.956780 1.876995 0.022987 0.383983 1.785054 0.193039 2.208290 -0.000001 20 H 11.082657 9.230082 2.197194 0.146992 1.033530 0.74769318E+01 0.72244705E+02 1.691725 1.600807 -1.230802 2.317715 0.996288 3.403773 9.484509 0.493216 1.285245 -0.707457 0.032172 0.004393 -0.027415 0.042496 0.004449 -0.009354 0.003628 0.015014 0.021500 -0.014279 -0.000760 0.015039 1.726127 2.026376 -0.024940 -0.442622 1.511067 -0.118924 1.640937 -0.000002 21 H 15.845628 7.342409 10.728487 0.125105 1.192497 0.91262938E+01 0.92071217E+02 1.819534 1.738804 -1.179950 2.328330 0.995977 3.497346 9.743317 0.488696 1.242333 -0.718262 0.023919 -0.030688 -0.000000 0.038908 -0.005554 0.000378 0.000294 -0.002796 -0.034333 -0.011464 0.000015 0.011449 1.830418 1.862348 -0.340591 -0.155269 2.033841 -0.121024 1.595063 -0.000000 22 H 7.789518 11.079884 3.576163 0.125105 1.192497 0.91262879E+01 0.92071132E+02 1.819532 1.738803 -1.179950 2.328330 0.995977 3.497345 9.743309 0.488696 1.242332 -0.718262 -0.023919 0.030688 -0.000000 0.038908 -0.005554 0.000378 0.000294 -0.002796 -0.034333 -0.011464 0.000015 0.011449 1.830416 1.862347 -0.340591 -0.155269 2.033840 -0.121023 1.595062 -0.000000 23 C 16.215041 14.422657 9.256539 0.004512 37.415034 0.41741682E+03 0.96399114E+04 9.713030 6.799275 0.153373 2.071577 0.999274 26.361457 73.253379 0.638582 0.415324 -1.073102 -0.021747 0.025531 0.015513 0.036951 0.005490 0.019724 -0.009691 0.017274 0.013744 -0.023597 -0.001834 0.025431 12.138185 12.463439 -3.749277 -0.297351 12.421698 6.057071 11.529419 -0.000002 24 C 16.702290 15.109120 10.362288 -0.095533 33.609169 0.41267895E+03 0.95925670E+04 9.134757 6.846766 -0.060934 1.960800 0.999414 28.809669 82.806475 0.618577 0.425981 -1.056407 -0.015854 0.000452 -0.002160 0.016006 0.004229 0.000639 -0.048712 -0.000467 -0.041875 -0.053387 0.006701 0.046686 10.826937 9.031616 -1.213869 0.728973 11.045426 6.442840 12.403768 -0.000003 25 C 15.899490 15.971426 11.086104 -0.020548 37.428802 0.41198800E+03 0.94452016E+04 9.575836 6.638512 0.168478 2.065906 0.999332 26.399289 72.132227 0.666026 0.401133 -1.086853 -0.020077 -0.021420 -0.037773 0.047841 -0.011795 -0.004717 -0.012091 0.011507 -0.045137 -0.024010 0.003169 0.020841 12.258728 10.783392 0.389800 3.399717 11.160930 7.285354 14.831863 -0.000001 26 C 14.579702 16.139208 10.704170 -0.139609 34.355258 0.43923759E+03 0.10396506E+05 9.272360 7.069829 -0.071077 1.945435 0.999473 29.960004 87.613851 0.606413 0.426726 -1.053290 0.020559 0.000462 -0.001943 0.020656 0.005469 -0.037564 -0.042815 -0.093101 0.001329 -0.070097 -0.006856 0.076953 10.689100 11.599365 0.453335 3.904196 8.702414 4.455951 11.765522 -0.000003 27 C 14.112627 15.446872 9.596990 0.083541 35.288387 0.41349310E+03 0.95719974E+04 9.471026 6.891467 -0.081138 1.992381 0.999494 26.368334 74.503121 0.614307 0.430711 -1.058362 -0.001959 0.002775 0.001337 0.003650 -0.005132 0.010095 -0.004791 0.029277 -0.037972 -0.016845 -0.008095 0.024940 11.246307 13.868552 -1.449533 3.069230 8.992362 3.651029 10.878007 -0.000002 28 C 14.896964 14.602570 8.863161 -0.120187 33.645183 0.45029239E+03 0.10781131E+05 9.329869 7.299100 -0.364582 1.861121 0.998657 30.256502 90.531138 0.576582 0.443686 -1.037608 0.020682 -0.004747 -0.000576 0.021228 0.037029 -0.014557 -0.024715 -0.080947 0.052887 -0.063958 0.000403 0.063555 10.455197 12.955347 -3.139407 0.756734 9.310689 2.706315 9.099555 -0.000004 29 C 17.076153 13.443822 8.479797 0.596716 24.271285 0.26172384E+03 0.54823638E+04 7.785706 5.763197 -0.080252 2.023616 0.999549 22.688410 63.913849 0.614422 0.475899 -1.017550 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-3.201487 9.372734 -0.000002 103 O 11.994540 7.109456 2.949619 -0.335976 25.230524 0.34295173E+03 0.73394909E+04 6.750492 5.687229 0.959961 2.408321 0.999147 24.083567 58.980568 0.809233 0.353671 -1.147687 -0.038855 -0.013085 0.022234 0.046640 0.057743 -0.039910 0.051732 0.230589 0.193820 -0.176133 0.060506 0.115627 7.421222 11.679646 0.100413 -3.275243 4.994117 -0.289613 5.589903 -0.000007 104 O 13.409546 10.462369 0.277510 -0.619638 33.694173 0.51665516E+03 0.12304162E+05 8.250990 7.008004 0.625875 2.231899 0.998440 28.395262 74.427882 0.721499 0.356467 -1.140361 0.006646 -0.090543 0.026850 0.094673 0.033767 0.007363 0.037543 0.119803 0.093598 -0.093985 0.029752 0.064233 9.205221 9.186224 -1.430320 3.726710 7.411976 -0.296804 11.017462 -0.000001 105 O 14.020560 11.964702 1.762333 -0.673409 33.980310 0.52283885E+03 0.12484682E+05 8.214520 6.980810 0.587868 2.197090 0.998894 29.285996 76.787977 0.733874 0.349522 -1.146336 0.040031 -0.056174 0.088773 0.112422 0.012054 -0.041341 0.058977 -0.008465 -0.111142 -0.089957 0.027353 0.062604 9.089355 7.043056 -1.922730 0.960936 13.734263 0.774943 6.490744 -0.000001 106 O 17.171354 10.580379 5.400005 -0.632063 34.029407 0.52874086E+03 0.12656925E+05 8.295409 7.089396 0.384127 2.155888 0.997732 28.402849 74.484448 0.717817 0.356457 -1.141095 -0.066871 -0.024388 -0.042784 0.083048 -0.005845 -0.070584 0.016246 -0.009104 -0.091698 -0.084337 0.016341 0.067996 9.150747 7.006314 1.258234 1.957600 11.001467 3.542859 9.444459 -0.000001 107 O 17.596195 8.413158 5.729012 -0.725093 45.713064 0.73292082E+03 0.19063966E+05 10.202865 8.451798 0.162637 2.043287 0.997890 31.174415 85.615815 0.644284 0.365487 -1.132370 -0.046264 0.055818 -0.082602 0.109905 -0.035735 -0.082846 -0.033567 0.073066 -0.011007 -0.102743 -0.000541 0.103284 11.672426 12.769751 -3.763456 5.158942 9.780621 -2.976098 12.466906 -0.000002 108 O 15.408665 5.153104 2.803711 -0.350258 23.063906 0.33148152E+03 0.70677191E+04 6.371504 5.620811 0.783773 2.338233 0.999005 24.564613 60.994020 0.803741 0.357413 -1.139202 -0.014271 0.034674 -0.036435 0.052283 -0.057938 -0.034789 -0.136749 0.123111 -0.016013 -0.189117 0.078620 0.110496 6.626115 5.160543 -1.177870 0.829018 8.396439 -2.015260 6.321364 -0.000001 109 O 14.538158 5.798498 0.955551 -0.342158 24.037210 0.34495078E+03 0.74331224E+04 6.620578 5.780101 0.766166 2.341580 0.998026 24.520850 61.332552 0.782613 0.363199 -1.133932 0.023913 0.012368 0.047192 0.054331 -0.001162 0.012647 0.031906 0.259493 0.307061 -0.184498 0.073777 0.110720 7.135192 5.398666 0.425750 1.174554 5.879292 2.315135 10.127617 -0.000003 110 O 8.816087 12.302262 1.580664 -0.711329 39.749755 0.62545787E+03 0.15645327E+05 9.263107 7.750847 0.252367 2.078521 0.998196 30.436520 82.123328 0.679811 0.360190 -1.135869 0.056445 -0.053780 0.065452 0.101796 -0.020207 0.046871 0.065894 -0.040021 0.060658 -0.089391 0.003937 0.085454 10.520781 8.594020 -3.079610 1.384850 13.736107 -4.492604 9.232216 -0.000002 111 O 10.883582 11.528353 1.274544 -0.641162 40.114756 0.63956086E+03 0.16055426E+05 9.334811 7.893020 0.157755 2.077984 0.996835 29.110813 78.175128 0.667929 0.365288 -1.134148 -0.044064 -0.051155 0.039224 0.078083 0.015155 0.007963 0.085784 0.041506 0.025868 -0.096040 0.013083 0.082957 10.337607 13.059822 1.885835 -3.925487 8.580264 -2.478950 9.372735 -0.000002 112 O 10.613180 6.032762 4.202706 -0.335977 25.230525 0.34295158E+03 0.73394873E+04 6.750493 5.687228 0.959960 2.408321 0.999147 24.083570 58.980582 0.809233 0.353671 -1.147687 0.022175 0.034485 -0.022234 0.046640 0.105452 0.040423 -0.051332 -0.148417 0.193820 -0.176133 0.060506 0.115627 7.421222 5.440153 1.671264 -1.080470 11.233613 -3.105427 5.589902 -0.000007 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -0.000214 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= 213606 The rms potential error without charges in kcal/mol is= 9.99960 The rms potential error with partial charges in kcal/mol is= 2.91967 The RRMSE value at monopole order= 0.29198 The rms potential error with partial charges and cloud penetration in kcal/mol is= 2.90929 The RRMSE value at monopole order with cloud penetration is= 0.29094 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 1.13562 The RRMSE value at dipole order= 0.11357 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 1.12174 The RRMSE value at dipole order with cloud penetration= 0.11218 ****************************************************** 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.