136 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 9.126200 0.000000 0.000000 }, { -4.525286 8.556887 0.000000 }, { 0.000000 0.000000 22.273300 }] Dy 4.042504 3.037609 0.185537 2.055082 Dy 5.121510 5.519278 11.322187 2.055082 Dy 0.558410 5.519278 22.087763 2.055082 Dy -0.520596 3.037609 10.951113 2.055082 Ag -2.963155 5.820309 18.973956 0.332167 Ag 3.000969 2.736578 7.837306 0.332168 Ag 7.564069 2.736578 3.299344 0.332167 Ag 1.599945 5.820309 14.435994 0.332168 H 7.596544 1.938135 20.676304 0.119953 H 6.632941 0.314038 19.339906 0.131862 H 3.358556 7.047452 18.720709 0.083454 H -2.726198 8.318150 20.809944 0.108328 H 6.114092 5.471274 15.958819 0.100101 H -0.472434 2.650068 14.700378 0.133910 H 0.070646 2.253028 16.925481 0.125672 H -0.867346 3.533139 18.569250 0.103228 H 1.567470 6.618752 9.539654 0.119953 H 2.531073 8.242849 8.203256 0.131862 H 5.805458 1.509435 7.584059 0.083454 H 2.764012 0.238737 9.673294 0.108328 H 3.049922 3.085613 4.822169 0.100101 H 0.510248 5.906819 3.563728 0.133910 H -0.032832 6.303859 5.788831 0.125671 H 0.905160 5.023748 7.432600 0.103228 H -2.995630 6.618752 1.596996 0.119953 H -2.032027 8.242849 2.933394 0.131862 H 1.242358 1.509435 3.552591 0.083454 H 7.327112 0.238737 1.463356 0.108328 H -1.513178 3.085613 6.314481 0.100101 H 5.073348 5.906819 7.572922 0.133910 H 4.530268 6.303859 5.347819 0.125672 H 5.468260 5.023748 3.704050 0.103229 H 3.033444 1.938135 12.733646 0.119953 H 2.069841 0.314038 14.070044 0.131862 H -1.204544 7.047452 14.689241 0.083454 H 1.836902 8.318150 12.600006 0.108328 H 1.550992 5.471274 17.451131 0.100101 H 4.090666 2.650068 18.709572 0.133910 H 4.633746 2.253028 16.484469 0.125671 H 3.695754 3.533139 14.840700 0.103229 C 0.933756 2.098149 21.698649 0.653433 C 0.258676 1.020837 20.881219 -0.062912 C 8.081913 1.182562 20.435753 -0.049274 C 7.510488 0.225046 19.636141 -0.095411 C 3.737837 7.686652 19.279768 0.072079 C -3.594008 8.442225 20.502573 0.048554 C -2.373863 4.821806 16.148142 0.027164 C -1.814805 4.116718 15.090161 -0.066703 C -0.872729 3.141233 15.379714 -0.040571 C -0.541986 2.916187 16.702748 -0.128095 C -1.121340 3.675183 17.687228 0.087802 C -2.250589 4.424766 13.695852 0.632907 C 4.603565 0.070166 21.504871 0.491638 C -2.371823 4.457282 21.533826 0.500621 C -0.895942 6.458738 10.561999 0.653433 C -0.220862 7.536050 9.744569 -0.062912 C 1.082101 7.374325 9.299103 -0.049274 C 1.653526 8.331841 8.499491 -0.095412 C 5.426177 0.870235 8.143118 0.072079 C 3.631822 0.114662 9.365923 0.048554 C 2.411677 3.735081 5.011492 0.027164 C 1.852619 4.440169 3.953511 -0.066702 C 0.910543 5.415654 4.243064 -0.040571 C 0.579800 5.640700 5.566098 -0.128095 C 1.159154 4.881704 6.550578 0.087802 C 2.288403 4.132121 2.559202 0.632907 C 4.560449 8.486721 10.368221 0.491637 C 2.409637 4.099605 10.397176 0.500621 C 3.667158 6.458738 0.574651 0.653433 C 4.342238 7.536050 1.392081 -0.062912 C -3.480999 7.374325 1.837547 -0.049274 C -2.909574 8.331841 2.637159 -0.095412 C 0.863077 0.870235 2.993532 0.072079 C 8.194922 0.114662 1.770727 0.048554 C 6.974777 3.735081 6.125158 0.027163 C 6.415719 4.440169 7.183139 -0.066703 C 5.473643 5.415654 6.893586 -0.040571 C 5.142900 5.640700 5.570552 -0.128095 C 5.722254 4.881704 4.586072 0.087801 C 6.851503 4.132121 8.577448 0.632907 C -0.002651 8.486721 0.768429 0.491638 C -2.153463 4.099605 0.739474 0.500620 C 5.496856 2.098149 11.711301 0.653433 C 4.821776 1.020837 12.528731 -0.062912 C 3.518813 1.182562 12.974197 -0.049274 C 2.947388 0.225046 13.773809 -0.095411 C -0.825263 7.686652 14.130182 0.072079 C 0.969092 8.442225 12.907377 0.048554 C 2.189237 4.821806 17.261807 0.027163 C 2.748295 4.116718 18.319789 -0.066703 C 3.690371 3.141233 18.030236 -0.040571 C 4.021114 2.916187 16.707202 -0.128095 C 3.441760 3.675183 15.722722 0.087801 C 2.312511 4.424766 19.714098 0.632907 C 0.040465 0.070166 11.905079 0.491638 C 2.191277 4.457282 11.876124 0.500620 N 4.990952 7.500111 19.704520 -0.178511 N -2.041212 4.615585 17.424180 -0.175174 N 4.173062 1.056776 8.567870 -0.178511 N 2.079026 3.941302 6.287530 -0.175174 N -0.390038 1.056776 2.568780 -0.178511 N 6.642126 3.941302 4.849120 -0.175174 N 0.427852 7.500111 13.705430 -0.178511 N 2.521888 4.615585 15.985770 -0.175174 O 2.025819 1.814060 -0.030292 -0.662397 O 0.341283 3.192575 21.728718 -0.665588 O 5.902541 5.201732 13.530807 -0.622850 O -1.616890 3.882260 12.758369 -0.687491 O -1.565593 5.267620 21.017086 -0.585630 O 5.784602 3.914776 20.957839 -0.580464 O 4.630128 1.227913 21.036241 -0.611765 O 0.116883 7.553164 20.854045 -0.595116 O -1.988005 6.742827 11.106358 -0.662397 O -0.303469 5.364312 10.592068 -0.665589 O 3.261473 3.355155 2.394157 -0.622850 O 1.654704 4.674627 1.621719 -0.687491 O 1.603407 3.289267 9.880436 -0.585630 O 3.379412 4.642111 9.821189 -0.580464 O 4.533886 7.328974 9.899591 -0.611765 O -0.079069 1.003723 9.717395 -0.595116 O 2.575095 6.742827 0.030292 -0.662397 O 4.259631 5.364312 0.544582 -0.665589 O -1.301627 3.355155 8.742493 -0.622850 O 6.217804 4.674627 9.514931 -0.687491 O 6.166507 3.289267 1.256214 -0.585630 O -1.183688 4.642111 1.315461 -0.580464 O -0.029214 7.328974 1.237059 -0.611765 O 4.484031 1.003723 1.419255 -0.595116 O 6.588919 1.814060 11.166942 -0.662397 O 4.904383 3.192575 11.681232 -0.665589 O 1.339441 5.201732 19.879143 -0.622850 O 2.946210 3.882260 20.651581 -0.687491 O 2.997507 5.267620 12.392864 -0.585630 O 1.221502 3.914776 12.452111 -0.580464 O 0.067028 1.227913 12.373709 -0.611765 O 4.679983 7.553164 12.555905 -0.595116 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 Dy 4.042504 3.037609 0.185537 2.055082 149.868137 0.33230277E+04 0.11426999E+06 18.076579 15.204158 2.429972 2.514924 0.999793 71.986235 164.652787 0.682788 0.260869 -1.359809 -0.010361 0.007959 -0.008840 0.015774 0.021194 0.029431 -0.005638 0.012939 0.203638 -0.060164 -0.016069 0.076233 20.977973 22.872978 2.074282 0.514780 24.397348 0.805844 15.663593 0.000006 2 Dy 5.121510 5.519278 11.322187 2.055082 149.868133 0.33230276E+04 0.11426999E+06 18.076578 15.204158 2.429972 2.514924 0.999793 71.986234 164.652785 0.682788 0.260869 -1.359809 0.010360 -0.007959 -0.008840 0.015774 0.021194 -0.029431 0.005638 0.012939 0.203638 -0.060164 -0.016069 0.076233 20.977973 22.872978 2.074282 -0.514780 24.397347 -0.805844 15.663593 0.000007 3 Dy 0.558410 5.519278 22.087763 2.055082 149.868172 0.33230287E+04 0.11427004E+06 18.076583 15.204162 2.429972 2.514924 0.999793 71.986235 164.652801 0.682788 0.260869 -1.359809 0.010361 -0.007959 0.008840 0.015774 0.021194 0.029431 -0.005638 0.012939 0.203638 -0.060164 -0.016069 0.076233 20.977978 22.872984 2.074282 0.514780 24.397353 0.805844 15.663597 0.000007 4 Dy -0.520596 3.037609 10.951113 2.055082 149.868166 0.33230285E+04 0.11427003E+06 18.076582 15.204161 2.429972 2.514924 0.999793 71.986236 164.652800 0.682788 0.260869 -1.359809 -0.010361 0.007959 0.008840 0.015774 0.021194 -0.029431 0.005638 0.012939 0.203637 -0.060164 -0.016069 0.076233 20.977977 22.872982 2.074282 -0.514780 24.397352 -0.805844 15.663596 0.000007 5 Ag -2.963155 5.820309 18.973956 0.332167 178.835483 0.48556710E+04 0.18892064E+06 25.214477 22.823783 1.370354 2.089059 0.998819 85.608908 228.734753 0.391308 0.402307 -1.185745 0.073536 -0.088840 0.196460 0.227808 0.021928 0.010951 0.045564 0.085055 -0.022459 -0.072470 0.011973 0.060496 27.272461 22.454512 -8.337014 -7.083127 26.968682 8.826615 32.394189 0.000039 6 Ag 3.000969 2.736578 7.837306 0.332168 178.835476 0.48556708E+04 0.18892062E+06 25.214476 22.823781 1.370355 2.089060 0.998819 85.608910 228.734752 0.391308 0.402307 -1.185745 -0.073536 0.088840 0.196460 0.227808 0.021928 -0.010952 -0.045564 0.085055 -0.022458 -0.072470 0.011973 0.060496 27.272459 22.454510 -8.337013 7.083126 26.968681 -8.826615 32.394186 0.000039 7 Ag 7.564069 2.736578 3.299344 0.332167 178.835521 0.48556722E+04 0.18892069E+06 25.214481 22.823786 1.370354 2.089059 0.998819 85.608915 228.734780 0.391308 0.402307 -1.185745 -0.073536 0.088840 -0.196460 0.227808 0.021928 0.010951 0.045565 0.085055 -0.022459 -0.072470 0.011974 0.060496 27.272466 22.454515 -8.337015 -7.083129 26.968687 8.826618 32.394195 0.000039 8 Ag 1.599945 5.820309 14.435994 0.332168 178.835443 0.48556698E+04 0.18892057E+06 25.214472 22.823779 1.370355 2.089060 0.998819 85.608904 228.734727 0.391308 0.402307 -1.185745 0.073537 -0.088840 -0.196460 0.227809 0.021928 -0.010951 -0.045565 0.085054 -0.022459 -0.072470 0.011974 0.060496 27.272455 22.454505 -8.337010 7.083126 26.968675 -8.826614 32.394186 0.000038 9 H 7.596544 1.938135 20.676304 0.119953 0.870251 0.61636153E+01 0.57709571E+02 1.602746 1.526732 -1.100162 2.364972 0.996256 3.634528 10.532171 0.461288 1.418148 -0.678757 -0.022948 0.030762 0.011105 0.039953 -0.006470 0.001982 0.002769 -0.002531 -0.010036 -0.007534 -0.000802 0.008336 1.630346 1.576389 -0.339712 -0.089184 1.936764 0.181991 1.377885 -0.000002 10 H 6.632941 0.314038 19.339906 0.131862 0.999423 0.71928205E+01 0.68646942E+02 1.644448 1.565727 -0.884799 2.471210 0.999221 3.286700 9.023242 0.502135 1.278098 -0.710330 -0.041092 0.001519 -0.005501 0.041486 -0.004599 0.012829 0.008585 0.004331 -0.017851 -0.019110 0.005459 0.013651 1.661895 2.161103 -0.091962 0.220781 1.394551 -0.030154 1.430031 0.000000 11 H 3.358556 7.047452 18.720709 0.083454 1.193904 0.86370582E+01 0.87263799E+02 1.919995 1.761354 -1.209424 2.295009 0.994141 3.871708 11.345339 0.450069 1.346973 -0.693237 -0.026820 -0.028175 -0.022086 0.044732 -0.000291 0.012156 0.006669 0.012734 -0.006195 -0.014187 -0.002132 0.016319 1.986256 1.693500 0.387123 0.300031 2.320470 0.619713 1.944797 0.000000 12 H -2.726198 8.318150 20.809944 0.108328 0.949410 0.68929222E+01 0.66263907E+02 1.690085 1.608142 -1.220091 2.309487 0.994712 3.703897 10.820223 0.452852 1.406943 -0.681171 0.044333 -0.005534 0.017677 0.048047 -0.002993 0.006076 -0.000403 0.009451 -0.023646 -0.009908 -0.001475 0.011383 1.710006 2.220582 -0.115689 0.290967 1.464067 -0.000717 1.445369 -0.000002 13 H 6.114092 5.471274 15.958819 0.100101 1.275126 0.10110032E+02 0.10605010E+03 1.997454 1.903681 -1.321204 2.251540 0.993768 3.892619 11.552286 0.434390 1.344210 -0.694882 -0.032304 0.034191 -0.014096 0.049105 -0.015758 0.001939 -0.006331 -0.005133 -0.029690 -0.013616 -0.008461 0.022078 2.004223 2.101978 -0.433463 0.104457 2.043106 -0.168455 1.867586 -0.000001 14 H -0.472434 2.650068 14.700378 0.133910 0.939962 0.66313344E+01 0.62868480E+02 1.659006 1.563405 -1.085478 2.385266 0.997122 3.465876 9.916442 0.467413 1.382207 -0.687105 0.020558 -0.021686 -0.030614 0.042780 -0.009643 -0.002139 0.001066 0.004264 -0.000873 -0.009759 -0.000767 0.010526 1.694939 1.527815 -0.221166 -0.263326 1.578501 0.368538 1.978500 -0.000001 15 H 0.070646 2.253028 16.925481 0.125672 0.980275 0.71057140E+01 0.67275349E+02 1.596974 1.536402 -0.731302 2.543801 0.999850 3.187670 8.576563 0.519308 1.245756 -0.718445 0.026315 -0.028558 0.005006 0.039154 -0.016749 0.002011 0.002440 -0.005570 0.017923 -0.020335 0.006302 0.014033 1.598363 1.674266 -0.369743 0.151714 1.681050 -0.173451 1.439773 0.000003 16 H -0.867346 3.533139 18.569250 0.103228 0.947841 0.64888834E+01 0.61294572E+02 1.675072 1.548778 -1.060947 2.381999 0.996529 3.613233 10.379809 0.467750 1.386245 -0.685376 0.015149 -0.005247 0.044288 0.047100 -0.011244 0.003534 -0.001159 0.006659 0.034677 -0.017555 0.004260 0.013296 1.741791 1.436380 -0.061753 0.253462 1.371854 -0.199588 2.417137 -0.000003 17 H 1.567470 6.618752 9.539654 0.119953 0.870251 0.61636162E+01 0.57709580E+02 1.602746 1.526732 -1.100162 2.364972 0.996256 3.634528 10.532170 0.461288 1.418148 -0.678757 0.022948 -0.030762 0.011105 0.039953 -0.006470 -0.001982 -0.002769 -0.002531 -0.010036 -0.007534 -0.000802 0.008336 1.630345 1.576388 -0.339711 0.089184 1.936764 -0.181991 1.377885 -0.000002 18 H 2.531073 8.242849 8.203256 0.131862 0.999423 0.71928168E+01 0.68646896E+02 1.644448 1.565726 -0.884798 2.471211 0.999221 3.286699 9.023238 0.502135 1.278097 -0.710330 0.041092 -0.001519 -0.005501 0.041486 -0.004599 -0.012829 -0.008585 0.004331 -0.017851 -0.019110 0.005459 0.013651 1.661895 2.161102 -0.091962 -0.220781 1.394551 0.030154 1.430031 0.000000 19 H 5.805458 1.509435 7.584059 0.083454 1.193904 0.86370557E+01 0.87263765E+02 1.919995 1.761354 -1.209424 2.295009 0.994141 3.871707 11.345335 0.450069 1.346973 -0.693237 0.026820 0.028175 -0.022086 0.044732 -0.000291 -0.012156 -0.006669 0.012734 -0.006195 -0.014187 -0.002132 0.016319 1.986255 1.693500 0.387123 -0.300031 2.320470 -0.619712 1.944797 0.000000 20 H 2.764012 0.238737 9.673294 0.108328 0.949409 0.68929162E+01 0.66263840E+02 1.690085 1.608141 -1.220091 2.309487 0.994712 3.703896 10.820222 0.452851 1.406944 -0.681171 -0.044333 0.005533 0.017677 0.048047 -0.002993 -0.006076 0.000403 0.009451 -0.023646 -0.009908 -0.001475 0.011383 1.710006 2.220582 -0.115689 -0.290967 1.464067 0.000717 1.445369 -0.000002 21 H 3.049922 3.085613 4.822169 0.100101 1.275126 0.10110032E+02 0.10605011E+03 1.997454 1.903682 -1.321204 2.251540 0.993768 3.892619 11.552290 0.434390 1.344211 -0.694882 0.032304 -0.034191 -0.014096 0.049105 -0.015758 -0.001939 0.006331 -0.005133 -0.029690 -0.013616 -0.008461 0.022078 2.004224 2.101979 -0.433464 -0.104457 2.043107 0.168455 1.867587 -0.000000 22 H 0.510248 5.906819 3.563728 0.133910 0.939962 0.66313371E+01 0.62868515E+02 1.659006 1.563405 -1.085478 2.385266 0.997122 3.465877 9.916447 0.467413 1.382207 -0.687105 -0.020558 0.021686 -0.030614 0.042780 -0.009643 0.002139 -0.001066 0.004264 -0.000873 -0.009759 -0.000767 0.010526 1.694939 1.527815 -0.221166 0.263326 1.578501 -0.368538 1.978501 -0.000001 23 H -0.032832 6.303859 5.788831 0.125671 0.980276 0.71057165E+01 0.67275376E+02 1.596974 1.536402 -0.731303 2.543801 0.999850 3.187671 8.576565 0.519308 1.245756 -0.718445 -0.026315 0.028557 0.005006 0.039154 -0.016749 -0.002011 -0.002440 -0.005570 0.017923 -0.020335 0.006302 0.014033 1.598363 1.674266 -0.369743 -0.151714 1.681050 0.173451 1.439774 0.000003 24 H 0.905160 5.023748 7.432600 0.103228 0.947841 0.64888834E+01 0.61294572E+02 1.675072 1.548778 -1.060947 2.381999 0.996529 3.613233 10.379809 0.467750 1.386245 -0.685376 -0.015149 0.005247 0.044288 0.047100 -0.011244 -0.003534 0.001159 0.006659 0.034677 -0.017555 0.004260 0.013296 1.741791 1.436380 -0.061753 -0.253462 1.371854 0.199588 2.417137 -0.000003 25 H -2.995630 6.618752 1.596996 0.119953 0.870251 0.61636186E+01 0.57709610E+02 1.602746 1.526733 -1.100163 2.364971 0.996256 3.634529 10.532175 0.461288 1.418148 -0.678757 0.022948 -0.030762 -0.011105 0.039953 -0.006470 0.001982 0.002769 -0.002531 -0.010036 -0.007534 -0.000802 0.008336 1.630346 1.576389 -0.339712 -0.089185 1.936764 0.181991 1.377885 -0.000002 26 H -2.032027 8.242849 2.933394 0.131862 0.999423 0.71928249E+01 0.68646999E+02 1.644449 1.565728 -0.884799 2.471210 0.999221 3.286701 9.023248 0.502134 1.278098 -0.710330 0.041092 -0.001519 0.005501 0.041486 -0.004599 0.012829 0.008585 0.004331 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0.98224532E+04 8.285539 7.015079 -0.002493 1.998171 0.998960 28.325380 82.748609 0.594072 0.440121 -1.043857 -0.004483 -0.024443 0.016908 0.030058 0.007867 -0.030248 -0.027386 -0.011281 0.021836 -0.036241 -0.010399 0.046640 8.741415 9.834624 0.150791 2.028381 9.720048 2.321574 6.669574 -0.000005 44 C 7.510488 0.225046 19.636141 -0.095411 27.707789 0.40250287E+03 0.93056465E+04 8.040540 6.778173 0.082104 2.026790 0.999020 28.087674 80.735486 0.618929 0.428043 -1.054244 -0.009224 -0.009059 0.048393 0.050090 0.005470 -0.001078 -0.001640 0.005264 -0.015306 -0.005639 -0.003212 0.008851 8.441979 9.174571 -0.711594 1.162609 9.867394 2.324884 6.283971 0.000004 45 C 3.737837 7.686652 19.279768 0.072079 25.259251 0.35046796E+03 0.78704167E+04 7.692497 6.396937 0.033249 2.023045 0.999131 26.880562 77.538786 0.622916 0.437852 -1.042507 0.018562 -0.006573 0.051419 0.055060 0.042144 0.005756 -0.021992 0.016746 0.065903 -0.059266 0.020115 0.039151 8.118075 8.580762 -0.713224 1.262179 9.520029 2.601519 6.253433 0.000003 46 C -3.594008 8.442225 20.502573 0.048554 26.617557 0.36765647E+03 0.83545571E+04 7.974615 6.588931 0.020717 2.017265 0.999174 27.215804 78.931431 0.608704 0.442812 -1.039735 -0.028109 -0.031739 -0.021419 0.047500 0.026478 -0.005862 -0.049315 0.034340 0.013926 -0.062254 0.007218 0.055036 8.540787 8.437205 -0.346997 1.497906 10.603132 3.020797 6.582022 -0.000002 47 C -2.373863 4.821806 16.148142 0.027164 29.216113 0.38312397E+03 0.88227162E+04 8.479758 6.708657 -0.174198 1.935101 0.999394 28.421417 83.798510 0.603782 0.440517 -1.037957 0.021732 -0.016038 0.031321 0.041358 0.021598 0.022266 -0.031432 -0.005566 -0.142989 -0.068317 0.021455 0.046862 9.462615 6.966562 -1.958701 0.242759 6.465469 0.180406 14.955814 0.000005 48 C -1.814805 4.116718 15.090161 -0.066703 36.640961 0.46547403E+03 0.11079363E+05 9.609510 7.213953 0.051898 2.022629 0.999317 27.778137 79.125494 0.613768 0.419259 -1.067412 0.014360 -0.020041 0.021395 0.032643 0.002959 -0.008042 0.012072 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42.483802 0.68012314E+03 0.17375952E+05 9.735631 8.200792 -0.026243 2.028112 0.995828 28.985153 79.083558 0.646532 0.370813 -1.127445 -0.077797 -0.009926 0.052026 0.094115 -0.009407 0.049399 0.008115 -0.029977 -0.153961 -0.079772 0.035204 0.044568 10.791720 13.333572 3.784183 1.011211 10.398016 2.099979 8.643571 -0.000008 134 O 1.221502 3.914776 12.452111 -0.580464 41.491781 0.67092208E+03 0.17077049E+05 9.577094 8.151481 0.054470 2.051431 0.995970 28.988685 78.861841 0.647938 0.371392 -1.127373 0.046497 0.033851 0.044590 0.072775 -0.019904 -0.015186 -0.062393 -0.007934 -0.229641 -0.106687 0.033509 0.073178 10.508384 14.075983 3.215784 -2.032827 8.662766 -0.653336 8.786404 -0.000008 135 O 0.067028 1.227913 12.373709 -0.611765 41.988155 0.63015630E+03 0.15762528E+05 9.583763 7.826406 0.304026 2.127640 0.996966 28.878823 77.439589 0.671770 0.364509 -1.134634 0.017557 -0.082322 0.049137 0.097466 0.006276 -0.002487 0.040773 0.027654 -0.288736 -0.108034 0.044368 0.063666 10.871194 7.605190 -0.580343 0.384245 17.680286 2.866199 7.328107 -0.000006 136 O 4.679983 7.553164 12.555905 -0.595116 40.333943 0.61607364E+03 0.15374204E+05 9.415972 7.816853 0.086839 2.058401 0.995863 29.067183 78.699034 0.659908 0.371931 -1.125203 -0.006696 0.073220 0.034966 0.081417 0.001894 -0.002539 -0.066063 0.028373 -0.319924 -0.132139 0.063021 0.069119 10.408697 7.615150 -0.885965 0.305569 16.172455 -2.529122 7.438485 -0.000005 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -0.000062 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= 5452 The rms potential error without charges in kcal/mol is= 4.32155 The rms potential error with partial charges in kcal/mol is= 1.30054 The RRMSE value at monopole order= 0.30094 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.29733 The RRMSE value at monopole order with cloud penetration is= 0.30020 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.36283 The RRMSE value at dipole order= 0.08396 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.35316 The RRMSE value at dipole order with cloud penetration= 0.08172 ****************************************************** 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.