50 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 9.909800 0.000000 0.000000 }, { 4.229706 9.644686 0.000000 }, { 2.556435 1.449777 10.664353 }] Sm 12.415830 3.376438 8.775376 2.024168 Sm 4.280111 7.718025 1.888977 2.024165 H 10.472081 8.517337 1.568726 0.114698 H 8.512703 2.320870 8.771430 0.119873 H 7.892503 5.000771 7.534365 0.118384 H 10.537784 5.482145 4.548347 0.128505 H 8.291693 9.598938 5.410026 0.122817 H 6.819672 2.643259 6.481794 0.112345 H 6.223860 2.577126 9.095627 0.114698 H 8.183238 8.773593 1.892923 0.119873 H 8.803438 6.093692 3.129988 0.118384 H 6.158157 5.612318 6.116006 0.128505 H 8.404248 1.495525 5.254327 0.122817 H 9.876269 8.451204 4.182559 0.112345 C 13.113961 10.944625 10.470262 -0.034935 C 9.960444 8.969829 0.938463 -0.103422 C 8.111769 1.970264 9.533932 -0.088216 C 14.600938 10.796527 10.288968 0.689635 C 9.381234 5.166172 6.175727 -0.003746 C 8.073444 5.216895 6.648158 -0.109741 C 9.662629 5.504515 4.861879 -0.096450 C 10.485863 4.722346 7.089662 0.588373 C 5.267457 1.433156 6.037090 -0.005646 C 9.165693 9.916961 5.372701 -0.103055 C 6.579457 1.876516 6.013629 -0.110799 C 4.246344 2.174398 6.871043 0.589801 C 3.581980 0.149838 0.194091 -0.034935 C 6.735497 2.124634 9.725890 -0.103421 C 8.584172 9.124199 1.130421 -0.088216 C 2.095003 0.297936 0.375385 0.689635 C 7.314707 5.928291 4.488626 -0.003746 C 8.622497 5.877568 4.016195 -0.109741 C 7.033312 5.589948 5.802474 -0.096450 C 6.210078 6.372117 3.574691 0.588373 C 11.428484 9.661307 4.627263 -0.005647 C 7.530248 1.177502 5.291652 -0.103052 C 10.116484 9.217947 4.650724 -0.110796 C 12.449597 8.920065 3.793310 0.589801 O 10.898603 1.688616 9.285452 -0.655381 O 12.647586 8.731097 0.516155 -0.721614 O 11.656219 4.568003 6.656689 -0.627261 O 10.217693 4.490745 8.316062 -0.700017 O 4.485423 3.345853 7.244295 -0.628795 O 3.168673 1.568854 7.198438 -0.619524 O 5.797338 9.405847 1.378901 -0.655380 O 4.048355 2.363366 10.148198 -0.721614 O 5.039722 6.526460 4.007664 -0.627261 O 6.478248 6.603718 2.348291 -0.700017 O 12.210518 7.748610 3.420058 -0.628795 O 13.527268 9.525609 3.465915 -0.619524 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 Sm 12.415830 3.376438 8.775376 2.024168 122.075884 0.27798819E+04 0.93008381E+05 16.305530 14.150745 2.416121 2.441451 0.999723 81.560316 194.653495 0.677715 0.270124 -1.325007 0.004034 -0.034504 -0.001925 0.034793 0.142549 0.068338 0.128937 -0.097124 -0.042253 -0.149216 -0.090991 0.240207 18.683503 22.982909 -5.219908 2.505561 15.670810 -4.099715 17.396790 0.000006 2 Sm 4.280111 7.718025 1.888977 2.024165 122.076339 0.27798949E+04 0.93008933E+05 16.305580 14.150787 2.416120 2.441451 0.999723 81.560375 194.653820 0.677713 0.270125 -1.325007 -0.004034 0.034504 0.001925 0.034792 0.142550 0.068338 0.128937 -0.097124 -0.042253 -0.149216 -0.090991 0.240208 18.683561 22.982980 -5.219926 2.505569 15.670858 -4.099729 17.396844 0.000006 3 H 10.472081 8.517337 1.568726 0.114698 1.135586 0.81944707E+01 0.81486501E+02 1.831177 1.696412 -1.287823 2.266483 0.994245 3.752370 10.811209 0.467701 1.316961 -0.699070 0.019070 -0.017117 0.027092 0.037291 0.001550 -0.000743 -0.010197 0.001135 0.010036 -0.010089 -0.001225 0.011314 1.900472 1.940035 -0.237753 0.392190 1.586008 -0.366634 2.175373 -0.000000 4 H 8.512703 2.320870 8.771430 0.119873 1.011956 0.71379396E+01 0.68634342E+02 1.708255 1.593530 -1.077700 2.374321 0.996649 3.565000 10.129938 0.477483 1.334072 -0.696191 0.017158 0.016309 -0.034407 0.041763 -0.003933 -0.005239 -0.010165 0.005978 0.029737 -0.015120 -0.000018 0.015137 1.771421 1.689601 0.158842 -0.285090 1.512966 -0.378338 2.111694 0.000000 5 H 7.892503 5.000771 7.534365 0.118384 1.156042 0.83976741E+01 0.82893156E+02 1.785417 1.670105 -0.826224 2.489261 0.999420 3.357202 9.221188 0.498180 1.245546 -0.718519 -0.007854 -0.009614 0.037502 0.039503 -0.000933 -0.007262 -0.006242 0.018976 0.024093 -0.015586 0.000808 0.014777 1.838748 1.559284 0.061079 -0.092989 1.603402 -0.327033 2.353556 -0.000000 6 H 10.537784 5.482145 4.548347 0.128505 1.113774 0.80714466E+01 0.78737135E+02 1.723166 1.624093 -1.017665 2.410128 0.997840 3.301752 8.959392 0.512361 1.225467 -0.722824 0.040100 0.000911 -0.013003 0.042166 -0.002278 -0.006502 -0.002153 0.024818 0.017257 -0.015865 0.001441 0.014423 1.757606 2.242233 0.008358 -0.219789 1.486824 -0.095494 1.543761 -0.000002 7 H 8.291693 9.598938 5.410026 0.122817 1.048153 0.76213048E+01 0.73469896E+02 1.669018 1.588811 -0.867739 2.474580 0.999187 3.304028 8.985439 0.511540 1.242070 -0.718603 -0.037238 -0.013791 0.002451 0.039786 0.006235 0.000021 0.008425 0.011653 -0.031460 -0.015682 0.001373 0.014309 1.691087 2.119046 0.267378 -0.058329 1.552074 0.093622 1.402140 -0.000001 8 H 6.819672 2.643259 6.481794 0.112345 0.951560 0.66421130E+01 0.63085166E+02 1.669959 1.559044 -1.188492 2.315026 0.994935 3.688884 10.612885 0.469941 1.372277 -0.687374 0.009078 0.028583 0.018933 0.035466 0.002373 0.001185 0.013254 0.008285 -0.005396 -0.015834 0.004143 0.011691 1.733421 1.474024 0.234897 0.090093 2.079742 0.391803 1.646499 0.000001 9 H 6.223860 2.577126 9.095627 0.114698 1.135586 0.81944732E+01 0.81486534E+02 1.831178 1.696412 -1.287823 2.266483 0.994245 3.752371 10.811213 0.467701 1.316961 -0.699070 -0.019070 0.017117 -0.027092 0.037291 0.001550 -0.000743 -0.010197 0.001135 0.010036 -0.010089 -0.001225 0.011314 1.900472 1.940036 -0.237753 0.392191 1.586008 -0.366634 2.175373 -0.000000 10 H 8.183238 8.773593 1.892923 0.119873 1.011956 0.71379397E+01 0.68634340E+02 1.708255 1.593530 -1.077700 2.374322 0.996649 3.565000 10.129936 0.477484 1.334071 -0.696191 -0.017158 -0.016309 0.034407 0.041763 -0.003933 -0.005239 -0.010165 0.005978 0.029737 -0.015120 -0.000018 0.015137 1.771420 1.689601 0.158842 -0.285089 1.512966 -0.378338 2.111694 0.000000 11 H 8.803438 6.093692 3.129988 0.118384 1.156042 0.83976811E+01 0.82893247E+02 1.785418 1.670106 -0.826224 2.489261 0.999420 3.357203 9.221194 0.498180 1.245547 -0.718519 0.007854 0.009614 -0.037502 0.039503 -0.000933 -0.007262 -0.006242 0.018976 0.024093 -0.015586 0.000808 0.014777 1.838749 1.559286 0.061079 -0.092989 1.603403 -0.327033 2.353558 -0.000000 12 H 6.158157 5.612318 6.116006 0.128505 1.113775 0.80714588E+01 0.78737290E+02 1.723168 1.624095 -1.017666 2.410127 0.997840 3.301754 8.959402 0.512361 1.225468 -0.722824 -0.040100 -0.000911 0.013003 0.042165 -0.002278 -0.006502 -0.002153 0.024818 0.017256 -0.015865 0.001441 0.014423 1.757608 2.242236 0.008358 -0.219790 1.486826 -0.095495 1.543762 -0.000002 13 H 8.404248 1.495525 5.254327 0.122817 1.048155 0.76213167E+01 0.73470037E+02 1.669019 1.588812 -0.867740 2.474579 0.999187 3.304030 8.985445 0.511540 1.242070 -0.718603 0.037239 0.013791 -0.002451 0.039786 0.006235 0.000021 0.008425 0.011653 -0.031460 -0.015682 0.001373 0.014309 1.691088 2.119048 0.267379 -0.058329 1.552075 0.093622 1.402141 -0.000001 14 H 9.876269 8.451204 4.182559 0.112345 0.951561 0.66421242E+01 0.63085291E+02 1.669959 1.559045 -1.188492 2.315026 0.994935 3.688886 10.612888 0.469941 1.372276 -0.687375 -0.009078 -0.028583 -0.018933 0.035466 0.002373 0.001185 0.013254 0.008285 -0.005396 -0.015834 0.004143 0.011691 1.733422 1.474024 0.234897 0.090093 2.079743 0.391803 1.646499 0.000001 15 C 13.113961 10.944625 10.470262 -0.034935 36.493893 0.42455735E+03 0.98280061E+04 9.454284 6.776286 0.154358 2.058166 0.999390 26.833312 74.196127 0.652377 0.405582 -1.081518 -0.051291 0.007843 0.008053 0.052508 -0.001786 0.004205 0.001837 -0.013767 0.035811 -0.013836 0.001008 0.012828 11.483091 17.543811 -1.173325 -0.694601 6.126910 -2.847719 10.778552 -0.000007 16 C 9.960444 8.969829 0.938463 -0.103422 34.003779 0.43486967E+03 0.10275160E+05 9.270062 7.068651 -0.084741 1.950544 0.999269 29.522086 86.470045 0.601633 0.430869 -1.049959 -0.015581 0.015897 -0.011270 0.024950 0.002960 0.017304 -0.002352 -0.023883 -0.005346 -0.024711 0.011496 0.013215 10.606760 14.862989 -0.499468 -1.339565 5.882145 -2.564693 11.075148 -0.000005 17 C 8.111769 1.970264 9.533932 -0.088216 33.962042 0.43157913E+03 0.10161395E+05 9.239851 7.029027 -0.067576 1.960011 0.999387 29.098796 84.625255 0.605971 0.429300 -1.052641 -0.013162 -0.006768 0.018794 0.023922 0.011660 -0.013458 -0.000081 -0.032138 0.026933 -0.028719 0.010220 0.018499 10.588262 15.108306 -1.161358 0.309749 6.176215 -2.773274 10.480264 -0.000006 18 C 14.600938 10.796527 10.288968 0.689635 23.126996 0.22646506E+03 0.45945880E+04 7.573142 5.420564 -0.257333 1.989723 0.998946 21.475974 60.365129 0.620500 0.486541 -1.007682 0.078648 -0.026288 -0.014547 0.084191 0.011225 0.010016 0.086634 -0.145577 0.112137 -0.092483 -0.041297 0.133780 9.008957 12.240613 -0.533630 -0.683396 5.576090 -2.771020 9.210167 -0.000004 19 C 9.381234 5.166172 6.175727 -0.003746 35.019019 0.42212341E+03 0.97648845E+04 9.249774 6.811178 0.141856 2.060994 0.999263 26.514218 73.466549 0.642454 0.412132 -1.076394 -0.027006 0.012359 -0.022029 0.036977 0.004895 -0.005730 -0.000491 0.006980 0.008284 -0.007957 -0.001259 0.009217 11.065328 13.623462 -2.176743 3.161962 6.959556 -3.877771 12.612966 -0.000006 20 C 8.073444 5.216895 6.648158 -0.109741 31.552384 0.41911144E+03 0.97775415E+04 8.700257 6.860190 0.146625 2.023888 0.999764 29.012614 83.477527 0.623493 0.421089 -1.059710 0.001074 0.001949 -0.020332 0.020453 0.006706 -0.007753 -0.008230 -0.009294 0.054511 -0.017569 -0.005725 0.023294 9.735558 12.357912 -1.162009 1.953753 6.350886 -2.591248 10.497876 -0.000008 21 C 9.662629 5.504515 4.861879 -0.096450 31.599368 0.41531764E+03 0.96708376E+04 8.745901 6.859654 0.026628 1.989911 0.999563 28.825471 82.967686 0.619109 0.424869 -1.056929 -0.015959 0.009463 0.006314 0.019599 0.001335 -0.009583 0.003380 0.014524 -0.048481 -0.019490 0.001453 0.018037 9.844760 11.074060 -1.189357 1.952242 6.834767 -3.418275 11.625451 -0.000009 22 C 10.485863 4.722346 7.089662 0.588373 24.399424 0.26473315E+03 0.55547756E+04 7.749385 5.757765 -0.039943 2.032318 0.999691 22.792125 64.015388 0.621609 0.469603 -1.022138 0.026468 -0.004552 0.029677 0.040025 0.054207 -0.048842 0.041162 -0.165335 -0.125129 -0.122136 -0.001932 0.124068 9.164893 11.555361 -2.361132 2.324626 5.819730 -2.607977 10.119589 -0.000005 23 C 5.267457 1.433156 6.037090 -0.005646 34.815972 0.41801829E+03 0.96513513E+04 9.202656 6.771242 0.075067 2.038761 0.999241 26.599083 73.756270 0.644972 0.411313 -1.076369 0.021967 -0.015826 -0.026395 0.037812 0.003311 -0.003379 -0.008326 -0.011809 -0.036591 -0.015126 -0.000594 0.015720 10.950222 12.466580 -1.230196 -3.386487 10.798613 5.047307 9.585472 -0.000006 24 C 9.165693 9.916961 5.372701 -0.103055 31.774783 0.41198065E+03 0.95716930E+04 8.741236 6.801989 0.085343 2.005923 0.999705 28.861982 82.920068 0.625991 0.421140 -1.059495 0.023665 0.002396 0.000733 0.023797 0.010989 0.003760 -0.009422 0.033106 -0.027103 -0.022787 -0.001623 0.024411 9.853998 9.990086 -0.606068 -2.155314 10.782767 4.783523 8.789141 -0.000009 25 C 6.579457 1.876516 6.013629 -0.110799 32.982931 0.44701938E+03 0.10622986E+05 9.065697 7.167789 -0.042719 1.963087 0.999347 29.554588 86.487329 0.598013 0.430998 -1.051092 -0.002485 -0.019285 -0.019311 0.027404 0.003048 0.009423 0.006486 -0.022670 0.005547 -0.016978 0.001071 0.015906 10.125803 11.903501 -0.106475 -2.357886 9.944977 3.753251 8.528931 -0.000005 26 C 4.246344 2.174398 6.871043 0.589801 23.309247 0.26568998E+03 0.55807588E+04 7.553575 5.796524 -0.089227 2.022790 0.999505 22.664041 63.722022 0.614889 0.474233 -1.019474 -0.039420 0.031049 0.004236 0.050358 0.009869 0.092626 -0.067196 -0.008514 0.119133 -0.115135 -0.009149 0.124284 8.745269 10.241010 -1.029055 -3.534098 8.553580 2.479125 7.441217 -0.000003 27 C 3.581980 0.149838 0.194091 -0.034935 36.493892 0.42455733E+03 0.98280057E+04 9.454284 6.776286 0.154358 2.058166 0.999390 26.833311 74.196123 0.652377 0.405582 -1.081518 0.051291 -0.007843 -0.008053 0.052508 -0.001786 0.004205 0.001837 -0.013767 0.035811 -0.013836 0.001008 0.012828 11.483091 17.543811 -1.173325 -0.694601 6.126910 -2.847718 10.778552 -0.000007 28 C 6.735497 2.124634 9.725890 -0.103421 34.003765 0.43486945E+03 0.10275153E+05 9.270059 7.068649 -0.084740 1.950544 0.999269 29.522078 86.470014 0.601633 0.430869 -1.049959 0.015581 -0.015897 0.011270 0.024950 0.002960 0.017304 -0.002352 -0.023882 -0.005346 -0.024711 0.011496 0.013215 10.606757 14.862984 -0.499468 -1.339564 5.882143 -2.564692 11.075144 -0.000005 29 C 8.584172 9.124199 1.130421 -0.088216 33.962035 0.43157901E+03 0.10161391E+05 9.239849 7.029026 -0.067576 1.960011 0.999387 29.098792 84.625239 0.605971 0.429300 -1.052641 0.013162 0.006768 -0.018794 0.023922 0.011660 -0.013458 -0.000081 -0.032138 0.026933 -0.028719 0.010220 0.018499 10.588260 15.108304 -1.161357 0.309749 6.176214 -2.773274 10.480263 -0.000006 30 C 2.095003 0.297936 0.375385 0.689635 23.126997 0.22646508E+03 0.45945884E+04 7.573142 5.420564 -0.257333 1.989723 0.998946 21.475976 60.365137 0.620500 0.486541 -1.007682 -0.078648 0.026288 0.014547 0.084191 0.011225 0.010016 0.086634 -0.145576 0.112137 -0.092483 -0.041297 0.133780 9.008957 12.240613 -0.533630 -0.683397 5.576090 -2.771020 9.210167 -0.000004 31 C 7.314707 5.928291 4.488626 -0.003746 35.019016 0.42212339E+03 0.97648840E+04 9.249774 6.811178 0.141856 2.060994 0.999263 26.514217 73.466548 0.642454 0.412132 -1.076394 0.027006 -0.012359 0.022029 0.036977 0.004895 -0.005730 -0.000490 0.006980 0.008284 -0.007957 -0.001259 0.009217 11.065328 13.623461 -2.176742 3.161960 6.959556 -3.877771 12.612966 -0.000006 32 C 8.622497 5.877568 4.016195 -0.109741 31.552389 0.41911151E+03 0.97775437E+04 8.700258 6.860191 0.146624 2.023888 0.999764 29.012618 83.477545 0.623493 0.421089 -1.059710 -0.001074 -0.001949 0.020332 0.020453 0.006706 -0.007753 -0.008230 -0.009294 0.054511 -0.017569 -0.005725 0.023294 9.735559 12.357912 -1.162009 1.953753 6.350887 -2.591249 10.497878 -0.000008 33 C 7.033312 5.589948 5.802474 -0.096450 31.599365 0.41531759E+03 0.96708361E+04 8.745900 6.859654 0.026628 1.989911 0.999563 28.825471 82.967687 0.619109 0.424869 -1.056929 0.015959 -0.009463 -0.006314 0.019599 0.001335 -0.009583 0.003380 0.014524 -0.048481 -0.019490 0.001454 0.018037 9.844759 11.074061 -1.189356 1.952240 6.834766 -3.418274 11.625449 -0.000009 34 C 6.210078 6.372117 3.574691 0.588373 24.399425 0.26473316E+03 0.55547758E+04 7.749384 5.757765 -0.039943 2.032318 0.999691 22.792123 64.015374 0.621609 0.469603 -1.022138 -0.026468 0.004552 -0.029677 0.040025 0.054207 -0.048842 0.041162 -0.165335 -0.125129 -0.122136 -0.001932 0.124068 9.164892 11.555359 -2.361132 2.324626 5.819729 -2.607977 10.119588 -0.000005 35 C 11.428484 9.661307 4.627263 -0.005647 34.815988 0.41801855E+03 0.96513585E+04 9.202659 6.771244 0.075067 2.038761 0.999241 26.599089 73.756286 0.644971 0.411313 -1.076369 -0.021967 0.015826 0.026395 0.037812 0.003311 -0.003379 -0.008326 -0.011809 -0.036591 -0.015126 -0.000593 0.015720 10.950225 12.466584 -1.230197 -3.386489 10.798616 5.047309 9.585475 -0.000006 36 C 7.530248 1.177502 5.291652 -0.103052 31.774711 0.41197949E+03 0.95716588E+04 8.741221 6.801978 0.085346 2.005924 0.999705 28.861943 82.919910 0.625991 0.421140 -1.059495 -0.023665 -0.002396 -0.000733 0.023798 0.010989 0.003760 -0.009422 0.033106 -0.027103 -0.022787 -0.001623 0.024410 9.853980 9.990071 -0.606065 -2.155310 10.782745 4.783511 8.789123 -0.000009 37 C 10.116484 9.217947 4.650724 -0.110796 32.982853 0.44701801E+03 0.10622945E+05 9.065680 7.167775 -0.042715 1.963089 0.999347 29.554544 86.487140 0.598014 0.430998 -1.051092 0.002485 0.019285 0.019311 0.027404 0.003048 0.009423 0.006486 -0.022670 0.005547 -0.016977 0.001071 0.015906 10.125783 11.903475 -0.106474 -2.357879 9.944960 3.753245 8.528915 -0.000005 38 C 12.449597 8.920065 3.793310 0.589801 23.309246 0.26568998E+03 0.55807587E+04 7.553574 5.796524 -0.089226 2.022791 0.999505 22.664040 63.722015 0.614889 0.474232 -1.019474 0.039420 -0.031049 -0.004236 0.050358 0.009869 0.092626 -0.067196 -0.008514 0.119134 -0.115135 -0.009149 0.124284 8.745268 10.241009 -1.029054 -3.534098 8.553579 2.479125 7.441216 -0.000003 39 O 10.898603 1.688616 9.285452 -0.655381 41.623645 0.59081695E+03 0.14557519E+05 9.579468 7.557840 0.273120 2.113567 0.997406 29.075561 77.647670 0.685643 0.362555 -1.134968 -0.057785 -0.097155 -0.021473 0.115062 0.021145 -0.019439 0.031624 -0.122459 0.142465 -0.092947 0.018436 0.074511 11.098244 12.062767 2.780962 -4.982696 8.106404 -4.213661 13.125560 -0.000003 40 O 12.647586 8.731097 0.516155 -0.721614 48.173744 0.68053781E+03 0.17418004E+05 10.590355 8.156738 0.051888 2.009884 0.997805 31.004573 85.128937 0.652751 0.366617 -1.128787 -0.080338 0.073195 -0.040445 0.115963 0.000475 0.029135 0.041783 -0.105514 0.122698 -0.081078 -0.000723 0.081801 12.374848 14.040092 -3.803306 5.614438 8.657885 -4.582609 14.426568 -0.000003 41 O 11.656219 4.568003 6.656689 -0.627261 33.877712 0.51519152E+03 0.12241930E+05 8.209930 6.939906 0.620968 2.218780 0.999011 28.604181 74.519785 0.735284 0.350566 -1.146877 -0.028785 0.036900 -0.084084 0.096231 0.004624 -0.066926 0.023567 -0.005528 -0.229169 -0.111259 0.043137 0.068122 9.089874 13.998782 -2.422437 -0.512704 6.621816 -0.956373 6.649022 -0.000004 42 O 10.217693 4.490745 8.316062 -0.700017 37.040721 0.60375005E+03 0.14964496E+05 8.776226 7.577853 0.409013 2.128565 0.998732 30.458241 81.716021 0.692843 0.356670 -1.139045 -0.094109 0.026129 -0.050676 0.110033 0.019090 -0.051431 -0.011842 -0.125670 0.112760 -0.102065 0.032465 0.069599 9.573074 7.728293 -0.565213 0.311950 7.515595 -3.088387 13.475335 -0.000003 43 O 4.485423 3.345853 7.244295 -0.628795 33.144767 0.53979581E+03 0.12985809E+05 8.121734 7.163540 0.662005 2.242600 0.998144 28.554252 75.015237 0.714183 0.356498 -1.141305 0.048966 -0.011742 -0.087580 0.101023 0.005305 0.068808 -0.023049 -0.089325 0.027842 -0.096966 0.031120 0.065847 8.686491 7.786091 0.051660 -0.801939 11.252611 1.541039 7.020772 -0.000004 44 O 3.168673 1.568854 7.198438 -0.619524 32.593175 0.51609176E+03 0.12261685E+05 7.994355 6.944768 0.515705 2.189883 0.998344 28.469386 74.025754 0.735636 0.350445 -1.147630 0.020723 -0.053092 -0.065835 0.087078 0.049162 0.007977 -0.048530 0.091825 0.023828 -0.093797 0.027085 0.066712 8.748917 12.216761 1.246756 -3.197640 6.534259 0.147078 7.495732 -0.000008 45 O 5.797338 9.405847 1.378901 -0.655380 41.623621 0.59081651E+03 0.14557505E+05 9.579464 7.557837 0.273121 2.113567 0.997406 29.075552 77.647636 0.685643 0.362555 -1.134968 0.057785 0.097155 0.021473 0.115062 0.021145 -0.019439 0.031624 -0.122459 0.142465 -0.092947 0.018436 0.074511 11.098239 12.062761 2.780961 -4.982694 8.106401 -4.213660 13.125555 -0.000004 46 O 4.048355 2.363366 10.148198 -0.721614 48.173810 0.68053896E+03 0.17418042E+05 10.590368 8.156748 0.051887 2.009883 0.997805 31.004592 85.129031 0.652751 0.366617 -1.128787 0.080338 -0.073195 0.040445 0.115963 0.000475 0.029135 0.041783 -0.105514 0.122698 -0.081078 -0.000723 0.081801 12.374863 14.040110 -3.803310 5.614444 8.657894 -4.582615 14.426585 -0.000003 47 O 5.039722 6.526460 4.007664 -0.627261 33.877691 0.51519117E+03 0.12241919E+05 8.209926 6.939903 0.620968 2.218780 0.999011 28.604177 74.519760 0.735284 0.350566 -1.146877 0.028785 -0.036900 0.084084 0.096231 0.004624 -0.066926 0.023567 -0.005528 -0.229169 -0.111259 0.043137 0.068123 9.089868 13.998773 -2.422436 -0.512703 6.621813 -0.956373 6.649019 -0.000004 48 O 6.478248 6.603718 2.348291 -0.700017 37.040678 0.60374917E+03 0.14964468E+05 8.776217 7.577845 0.409014 2.128565 0.998732 30.458230 81.715961 0.692844 0.356670 -1.139046 0.094109 -0.026129 0.050676 0.110033 0.019091 -0.051431 -0.011842 -0.125670 0.112760 -0.102064 0.032465 0.069599 9.573064 7.728285 -0.565213 0.311950 7.515587 -3.088383 13.475320 -0.000003 49 O 12.210518 7.748610 3.420058 -0.628795 33.144736 0.53979518E+03 0.12985789E+05 8.121727 7.163534 0.662007 2.242601 0.998144 28.554240 75.015179 0.714183 0.356498 -1.141306 -0.048966 0.011742 0.087579 0.101023 0.005305 0.068808 -0.023049 -0.089325 0.027842 -0.096966 0.031120 0.065847 8.686484 7.786084 0.051661 -0.801937 11.252601 1.541037 7.020766 -0.000004 50 O 13.527268 9.525609 3.465915 -0.619524 32.593174 0.51609176E+03 0.12261686E+05 7.994355 6.944768 0.515705 2.189883 0.998344 28.469384 74.025751 0.735636 0.350445 -1.147630 -0.020723 0.053092 0.065835 0.087078 0.049162 0.007977 -0.048529 0.091825 0.023828 -0.093797 0.027085 0.066712 8.748917 12.216761 1.246755 -3.197640 6.534259 0.147079 7.495732 -0.000008 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -0.000189 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= 63805 The rms potential error without charges in kcal/mol is= 14.54984 The rms potential error with partial charges in kcal/mol is= 2.33012 The RRMSE value at monopole order= 0.16015 The rms potential error with partial charges and cloud penetration in kcal/mol is= 2.32232 The RRMSE value at monopole order with cloud penetration is= 0.15961 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.62981 The RRMSE value at dipole order= 0.04329 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.62216 The RRMSE value at dipole order with cloud penetration= 0.04276 ****************************************************** 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.