49 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 6.372200 0.000000 0.000000 }, { 0.000000 9.999200 0.000000 }, { -1.239555 -4.999616 9.971562 }] Ni 3.186100 8.487521 0.000000 0.914039 Ni 3.186100 1.511679 0.000000 0.914028 Ni 0.000000 0.000000 0.000000 1.062786 H -0.328260 1.909837 6.567271 0.106506 H 4.204392 2.274807 6.561288 0.103810 H 4.334734 3.710694 5.968977 0.093850 H 1.165059 3.594704 5.308860 0.089435 H 1.413584 2.140819 5.821398 0.105528 H 5.460905 6.909442 3.404291 0.105666 H 0.928253 7.274413 3.410274 0.105746 H 0.797911 -1.288903 4.002585 0.093333 H 3.967586 -1.404895 4.662702 0.088739 H 3.719061 7.140422 4.150164 0.104317 H 5.460905 3.089747 3.404291 0.106503 H 0.928253 2.724777 3.410274 0.103808 H 0.797911 1.288890 4.002585 0.093850 H 3.967586 1.404880 4.662702 0.089432 H 3.719061 2.858765 4.150164 0.105526 H -0.328260 -1.909858 6.567271 0.105664 H 4.204392 -2.274829 6.561288 0.105744 H 4.334734 6.288487 5.968977 0.093333 H 1.165059 6.404479 5.308860 0.088736 H 1.413584 -2.140838 5.821398 0.104315 C -0.340069 2.862761 6.339321 -0.081215 C 4.692826 2.810766 5.917923 -0.178132 C 0.752747 2.723773 5.416752 -0.183882 C -0.009513 3.275725 7.750297 0.606651 C 5.472714 7.862365 3.632241 -0.081435 C 0.439819 7.810369 4.053639 -0.179470 C 4.379898 -2.275825 4.554810 -0.181082 C 5.142158 8.275334 2.221265 0.605197 C 5.472714 2.136823 3.632241 -0.081215 C 0.439819 2.188818 4.053639 -0.178133 C 4.379898 2.275811 4.554810 -0.183882 C 5.142158 1.723859 2.221265 0.606649 C -0.340069 -2.862781 6.339321 -0.081435 C 4.692826 -2.810785 5.917923 -0.179470 C 0.752747 -2.723791 5.416752 -0.181082 C -0.009513 -3.275750 7.750297 0.605197 O 1.195279 3.346719 8.074771 -0.531485 O -0.988352 3.523704 8.524888 -0.550649 O 3.937366 8.346329 1.896791 -0.531233 O 6.120997 8.523316 1.446674 -0.548558 O 3.937366 1.652865 1.896791 -0.531481 O 6.120997 1.475880 1.446674 -0.550647 O 1.195279 -3.346745 8.074771 -0.531229 O -0.988352 -3.523732 8.524888 -0.548558 O 3.184527 4.999585 9.393411 -0.607060 O 1.948118 -0.000001 0.578151 -0.607060 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 Ni 3.186100 8.487521 0.000000 0.914039 92.751371 0.20363181E+04 0.65580844E+05 15.780422 13.921975 0.284172 1.980324 0.997177 44.691236 119.126237 0.532828 0.356934 -1.187768 -0.000841 -0.019254 -0.000061 0.019273 -0.000951 -0.088082 0.000389 0.033375 0.084131 -0.073641 -0.030710 0.104352 17.665844 19.927198 0.000039 6.770614 12.688720 -0.000026 20.381614 1.747667 2 Ni 3.186100 1.511679 0.000000 0.914028 92.751768 0.20363313E+04 0.65581417E+05 15.780526 13.922072 0.284136 1.980313 0.997177 44.691165 119.126422 0.532823 0.356936 -1.187765 0.000840 0.019256 0.000061 0.019274 -0.000953 -0.088088 0.000388 0.033392 0.084128 -0.073643 -0.030719 0.104361 17.665954 19.927338 0.000039 6.770640 12.688810 -0.000026 20.381713 1.747605 3 Ni 0.000000 0.000000 0.000000 1.062786 86.510578 0.15536405E+04 0.46836143E+05 16.116278 12.991840 0.246230 2.004554 0.994509 42.003259 108.871940 0.498716 0.407401 -1.147360 0.000000 -0.000000 0.000000 0.000000 -0.001088 0.062719 0.001692 -0.001707 0.075005 -0.059835 -0.011580 0.071415 19.404371 22.186678 -0.000969 -3.921779 13.973237 0.000935 22.053199 0.846448 4 H -0.328260 1.909837 6.567271 0.106506 1.051363 0.86012212E+01 0.84965504E+02 1.632529 1.645642 -0.849917 2.465218 0.998025 3.442147 9.297392 0.525148 1.180706 -0.732016 -0.005989 -0.034867 -0.012325 0.037463 0.001505 -0.001025 0.000540 -0.007824 -0.008466 -0.003914 -0.001702 0.005617 1.632620 1.543043 -0.013830 0.005039 1.839416 -0.025032 1.515402 -0.000602 5 H 4.204392 2.274807 6.561288 0.103810 1.179077 0.94534982E+01 0.95486034E+02 1.762974 1.730769 -0.886656 2.445086 0.998054 3.472031 9.440819 0.510319 1.188275 -0.731846 -0.008458 -0.019856 0.019936 0.029381 0.003467 -0.000863 -0.008674 -0.003403 0.001484 -0.008248 -0.002205 0.010453 1.765020 1.853839 0.245447 -0.251273 1.627910 -0.194154 1.813309 0.000066 6 H 4.334734 3.710694 5.968977 0.093850 0.996563 0.75073813E+01 0.72067064E+02 1.607492 1.565225 -0.611975 2.561570 0.999811 3.450888 9.351228 0.521389 1.223760 -0.721602 -0.000319 0.021981 0.004333 0.022406 -0.000005 -0.000072 0.004376 -0.004494 -0.003018 -0.003891 -0.001743 0.005634 1.629126 1.479567 -0.276952 0.005481 2.074662 0.123437 1.333148 -0.000170 7 H 1.165059 3.594704 5.308860 0.089435 1.033404 0.79055539E+01 0.76565396E+02 1.621423 1.586506 -0.596119 2.563781 0.999941 3.442507 9.246823 0.529692 1.193939 -0.729014 0.002173 0.020721 0.001094 0.020864 0.000617 -0.000473 0.002874 -0.004279 0.000775 -0.002847 -0.001299 0.004146 1.636873 1.550689 0.316118 -0.034363 2.012832 0.011795 1.347100 -0.000149 8 H 1.413584 2.140819 5.821398 0.105528 1.132506 0.88936304E+01 0.88878724E+02 1.743462 1.698955 -0.889642 2.446303 0.997710 3.501289 9.613289 0.503583 1.217071 -0.724136 0.014740 -0.021136 0.012089 0.028463 -0.006042 0.000399 -0.006973 -0.000440 -0.009663 -0.009217 -0.000812 0.010030 1.760661 2.062505 -0.344460 0.170228 1.647681 -0.086308 1.571797 0.000017 9 H 5.460905 6.909442 3.404291 0.105666 1.052065 0.86056587E+01 0.84996351E+02 1.631039 1.644186 -0.835091 2.469971 0.998131 3.443912 9.292893 0.526431 1.178010 -0.732640 0.006371 -0.035224 0.011980 0.037748 -0.001363 -0.001172 -0.000497 -0.007714 -0.010392 -0.004274 -0.001558 0.005832 1.631129 1.541844 0.013809 0.005027 1.837378 0.024973 1.514165 -0.000601 10 H 0.928253 7.274413 3.410274 0.105746 1.175148 0.94168060E+01 0.95048527E+02 1.761118 1.729097 -0.888425 2.445078 0.998081 3.466306 9.430210 0.509681 1.190601 -0.731292 0.008563 -0.019686 -0.019259 0.028840 -0.003527 -0.000730 0.008756 -0.003193 0.001394 -0.008445 -0.002012 0.010457 1.763131 1.851843 -0.244873 -0.250624 1.626353 0.193678 1.811197 0.000066 11 H 0.797911 -1.288903 4.002585 0.093333 0.995652 0.75012345E+01 0.72010708E+02 1.608407 1.566164 -0.613109 2.561608 0.999834 3.451353 9.360043 0.520318 1.226233 -0.721064 0.000904 0.022340 -0.004073 0.022726 -0.000965 -0.000188 -0.004226 -0.004869 -0.002784 -0.003901 -0.001790 0.005690 1.630040 1.480561 0.277027 0.005492 2.075568 -0.123581 1.333992 -0.000171 12 H 3.967586 -1.404895 4.662702 0.088739 1.033063 0.79034811E+01 0.76557864E+02 1.622927 1.587851 -0.594200 2.565121 0.999951 3.443191 9.256352 0.528570 1.196278 -0.728490 -0.002356 0.021026 -0.001692 0.021225 -0.000346 -0.000484 -0.002659 -0.003996 0.000133 -0.002523 -0.001316 0.003839 1.638443 1.552111 -0.316783 -0.034416 2.015096 -0.011817 1.348123 -0.000149 13 H 3.719061 7.140422 4.150164 0.104317 1.133511 0.89018824E+01 0.88972246E+02 1.743627 1.699029 -0.878953 2.449957 0.997887 3.504140 9.618334 0.503944 1.216049 -0.724366 -0.014882 -0.021567 -0.012374 0.028978 0.006377 0.000284 0.006708 -0.000480 -0.009729 -0.009186 -0.000922 0.010107 1.760856 2.062776 0.344700 0.170417 1.647910 0.086454 1.571881 0.000017 14 H 5.460905 3.089747 3.404291 0.106503 1.051366 0.86012523E+01 0.84965887E+02 1.632532 1.645645 -0.849920 2.465216 0.998025 3.442152 9.297410 0.525147 1.180707 -0.732016 0.005989 0.034867 0.012325 0.037463 0.001505 -0.001025 0.000540 -0.007824 -0.008467 -0.003914 -0.001702 0.005617 1.632624 1.543046 -0.013830 0.005039 1.839421 -0.025032 1.515405 -0.000601 15 H 0.928253 2.724777 3.410274 0.103808 1.179077 0.94534940E+01 0.95485968E+02 1.762973 1.730768 -0.886657 2.445086 0.998054 3.472030 9.440811 0.510320 1.188274 -0.731846 0.008458 0.019856 -0.019936 0.029381 0.003467 -0.000863 -0.008674 -0.003403 0.001484 -0.008248 -0.002205 0.010453 1.765019 1.853839 0.245447 -0.251273 1.627909 -0.194154 1.813308 0.000066 16 H 0.797911 1.288890 4.002585 0.093850 0.996562 0.75073695E+01 0.72066910E+02 1.607490 1.565222 -0.611973 2.561571 0.999811 3.450884 9.351209 0.521390 1.223758 -0.721603 0.000319 -0.021981 -0.004334 0.022406 -0.000005 -0.000072 0.004376 -0.004494 -0.003018 -0.003891 -0.001743 0.005634 1.629123 1.479565 -0.276951 0.005481 2.074659 0.123437 1.333147 -0.000171 17 H 3.967586 1.404880 4.662702 0.089432 1.033407 0.79055796E+01 0.76565714E+02 1.621426 1.586509 -0.596122 2.563780 0.999941 3.442513 9.246846 0.529691 1.193941 -0.729013 -0.002173 -0.020721 -0.001094 0.020864 0.000617 -0.000473 0.002874 -0.004279 0.000774 -0.002847 -0.001299 0.004146 1.636877 1.550692 0.316120 -0.034363 2.012837 0.011795 1.347103 -0.000149 18 H 3.719061 2.858765 4.150164 0.105526 1.132508 0.88936570E+01 0.88879054E+02 1.743465 1.698958 -0.889644 2.446302 0.997710 3.501293 9.613303 0.503583 1.217071 -0.724136 -0.014740 0.021136 -0.012089 0.028463 -0.006042 0.000399 -0.006973 -0.000440 -0.009663 -0.009217 -0.000812 0.010030 1.760664 2.062509 -0.344461 0.170228 1.647683 -0.086308 1.571800 0.000017 19 H -0.328260 -1.909858 6.567271 0.105664 1.052066 0.86056787E+01 0.84996603E+02 1.631042 1.644188 -0.835094 2.469969 0.998131 3.443915 9.292906 0.526430 1.178011 -0.732640 -0.006371 0.035225 -0.011980 0.037748 -0.001363 -0.001172 -0.000497 -0.007715 -0.010392 -0.004274 -0.001558 0.005832 1.631132 1.541847 0.013809 0.005027 1.837381 0.024973 1.514168 -0.000601 20 H 4.204392 -2.274829 6.561288 0.105744 1.175150 0.94168230E+01 0.95048748E+02 1.761121 1.729099 -0.888427 2.445077 0.998081 3.466309 9.430223 0.509680 1.190602 -0.731292 -0.008563 0.019686 0.019259 0.028840 -0.003527 -0.000730 0.008756 -0.003193 0.001394 -0.008445 -0.002012 0.010457 1.763134 1.851846 -0.244874 -0.250625 1.626355 0.193679 1.811200 0.000066 21 H 4.334734 6.288487 5.968977 0.093333 0.995654 0.75012515E+01 0.72010920E+02 1.608409 1.566166 -0.613111 2.561607 0.999834 3.451358 9.360063 0.520317 1.226234 -0.721064 -0.000903 -0.022340 0.004073 0.022726 -0.000965 -0.000188 -0.004226 -0.004869 -0.002784 -0.003901 -0.001790 0.005690 1.630043 1.480563 0.277028 0.005492 2.075571 -0.123581 1.333994 -0.000171 22 H 1.165059 6.404479 5.308860 0.088736 1.033066 0.79035160E+01 0.76558297E+02 1.622932 1.587855 -0.594203 2.565119 0.999951 3.443199 9.256383 0.528569 1.196280 -0.728489 0.002356 -0.021026 0.001692 0.021225 -0.000346 -0.000484 -0.002659 -0.003996 0.000132 -0.002523 -0.001316 0.003839 1.638449 1.552116 -0.316785 -0.034416 2.015103 -0.011817 1.348126 -0.000149 23 H 1.413584 -2.140838 5.821398 0.104315 1.133514 0.89019163E+01 0.88972672E+02 1.743631 1.699033 -0.878956 2.449955 0.997887 3.504146 9.618356 0.503943 1.216050 -0.724366 0.014882 0.021567 0.012374 0.028978 0.006378 0.000284 0.006708 -0.000480 -0.009729 -0.009186 -0.000922 0.010107 1.760860 2.062781 0.344701 0.170418 1.647914 0.086455 1.571884 0.000017 24 C -0.340069 2.862761 6.339321 -0.081215 26.395172 0.35703223E+03 0.79726696E+04 7.715019 6.222037 0.152670 2.084208 0.999299 26.091488 72.570297 0.674560 0.406620 -1.072955 -0.025670 0.044605 -0.099977 0.112445 0.001265 -0.011454 -0.003514 -0.017895 -0.050039 -0.022797 0.004759 0.018038 8.893524 9.301958 0.295839 0.741258 5.824554 2.612200 11.554060 0.004213 25 C 4.692826 2.810766 5.917923 -0.178132 24.593649 0.36744809E+03 0.83101652E+04 7.348620 6.325148 0.079120 2.027792 0.999487 28.077533 80.020533 0.663309 0.408297 -1.065956 0.070550 -0.034552 -0.062277 0.100247 0.008354 -0.004733 0.009605 0.013430 0.048486 -0.021818 0.002636 0.019182 7.991631 8.503390 0.281131 1.747798 6.219114 1.745975 9.252389 0.000710 26 C 0.752747 2.723773 5.416752 -0.183882 25.156948 0.38069260E+03 0.86713968E+04 7.432347 6.417059 0.150949 2.046995 0.999481 28.225903 80.280801 0.662922 0.405629 -1.069535 -0.093777 -0.027159 -0.033391 0.103183 -0.005416 0.005673 0.012018 0.023364 0.028303 -0.022841 0.007193 0.015648 8.086524 7.790607 0.155205 -0.621268 6.264045 1.932864 10.204920 0.001008 27 C -0.009513 3.275725 7.750297 0.606651 22.952970 0.24862440E+03 0.51349108E+04 7.449315 5.593723 0.074989 2.088374 0.999687 21.988044 61.246163 0.628387 0.471943 -1.020993 0.012692 0.017846 0.048069 0.052822 0.023980 -0.013715 -0.037493 -0.123049 -0.183920 -0.071699 -0.034275 0.105974 8.738057 9.078292 0.072162 0.750960 5.362072 3.237734 11.773807 0.001195 28 C 5.472714 7.862365 3.632241 -0.081435 26.436512 0.35766794E+03 0.79912854E+04 7.726394 6.229924 0.148978 2.082742 0.999314 26.122823 72.703325 0.673678 0.406927 -1.072636 0.025092 0.044922 0.099557 0.112067 0.000790 -0.010761 0.003110 -0.018576 -0.049460 -0.022256 0.004440 0.017816 8.907829 9.316187 -0.296646 0.743940 5.831432 -2.618313 11.575869 0.004214 29 C 0.439819 7.810369 4.053639 -0.179470 24.658092 0.36868711E+03 0.83458120E+04 7.362111 6.336040 0.082806 2.028136 0.999471 28.131384 80.229658 0.662653 0.408328 -1.065859 -0.072910 -0.033734 0.063331 0.102297 -0.005325 -0.003722 -0.011286 0.010667 0.050005 -0.019734 -0.000826 0.020559 8.007072 8.520146 -0.282359 1.753587 6.229227 -1.752524 9.271842 0.000710 30 C 4.379898 -2.275825 4.554810 -0.181082 25.103290 0.37964345E+03 0.86423435E+04 7.424944 6.410368 0.142108 2.044956 0.999470 28.189177 80.176940 0.662871 0.405902 -1.069255 0.092852 -0.027567 0.032704 0.102230 0.005494 0.004496 -0.010782 0.022573 0.021812 -0.020915 0.008090 0.012825 8.078481 7.783508 -0.155557 -0.619615 6.259790 -1.930014 10.192144 0.001009 31 C 5.142158 8.275334 2.221265 0.605197 22.960014 0.24869664E+03 0.51365620E+04 7.449755 5.593689 0.074948 2.088229 0.999660 21.990194 61.244765 0.628558 0.471800 -1.021113 -0.014133 0.018692 -0.047381 0.052859 -0.024144 -0.014188 0.036945 -0.125062 -0.191581 -0.073947 -0.033855 0.107803 8.739040 9.078671 -0.072672 0.752404 5.362156 -3.238194 11.776293 0.001200 32 C 5.472714 2.136823 3.632241 -0.081215 26.395138 0.35703188E+03 0.79726587E+04 7.715008 6.222031 0.152672 2.084209 0.999299 26.091473 72.570217 0.674561 0.406620 -1.072955 0.025670 -0.044604 0.099977 0.112445 0.001265 -0.011454 -0.003514 -0.017895 -0.050039 -0.022797 0.004759 0.018038 8.893509 9.301944 0.295838 0.741253 5.824548 2.612193 11.554035 0.004213 33 C 0.439819 2.188818 4.053639 -0.178133 24.593638 0.36744791E+03 0.83101596E+04 7.348618 6.325146 0.079120 2.027792 0.999487 28.077521 80.020481 0.663309 0.408297 -1.065956 -0.070550 0.034552 0.062277 0.100247 0.008354 -0.004734 0.009605 0.013431 0.048487 -0.021818 0.002636 0.019182 7.991628 8.503387 0.281130 1.747796 6.219112 1.745974 9.252386 0.000710 34 C 4.379898 2.275811 4.554810 -0.183882 25.156926 0.38069219E+03 0.86713852E+04 7.432342 6.417055 0.150947 2.046995 0.999481 28.225894 80.280769 0.662923 0.405629 -1.069535 0.093777 0.027159 0.033391 0.103183 -0.005416 0.005673 0.012018 0.023364 0.028303 -0.022841 0.007193 0.015648 8.086518 7.790603 0.155206 -0.621266 6.264044 1.932860 10.204907 0.001009 35 C 5.142158 1.723859 2.221265 0.606649 22.952984 0.24862468E+03 0.51349169E+04 7.449315 5.593724 0.074994 2.088375 0.999687 21.988035 61.246090 0.628388 0.471943 -1.020993 -0.012692 -0.017846 -0.048069 0.052822 0.023980 -0.013715 -0.037493 -0.123049 -0.183919 -0.071699 -0.034275 0.105974 8.738056 9.078290 0.072163 0.750959 5.362072 3.237735 11.773805 0.001195 36 C -0.340069 -2.862781 6.339321 -0.081435 26.436497 0.35766784E+03 0.79912820E+04 7.726388 6.229922 0.148979 2.082742 0.999314 26.122819 72.703297 0.673679 0.406927 -1.072636 -0.025092 -0.044921 -0.099557 0.112067 0.000790 -0.010761 0.003110 -0.018577 -0.049460 -0.022256 0.004440 0.017816 8.907821 9.316183 -0.296644 0.743936 5.831429 -2.618307 11.575850 0.004214 37 C 4.692826 -2.810785 5.917923 -0.179470 24.658101 0.36868729E+03 0.83458177E+04 7.362114 6.336042 0.082803 2.028134 0.999471 28.131400 80.229731 0.662653 0.408328 -1.065859 0.072910 0.033734 -0.063331 0.102297 -0.005325 -0.003722 -0.011285 0.010667 0.050004 -0.019734 -0.000826 0.020559 8.007075 8.520149 -0.282358 1.753584 6.229230 -1.752524 9.271845 0.000711 38 C 0.752747 -2.723791 5.416752 -0.181082 25.103272 0.37964314E+03 0.86423353E+04 7.424940 6.410365 0.142105 2.044955 0.999470 28.189176 80.176944 0.662871 0.405902 -1.069255 -0.092852 0.027567 -0.032704 0.102230 0.005494 0.004496 -0.010781 0.022572 0.021811 -0.020914 0.008090 0.012824 8.078476 7.783507 -0.155558 -0.619613 6.259789 -1.930009 10.192131 0.001009 39 C -0.009513 -3.275750 7.750297 0.605197 22.959989 0.24869639E+03 0.51365548E+04 7.449748 5.593685 0.074953 2.088231 0.999660 21.990167 61.244649 0.628559 0.471800 -1.021113 0.014133 -0.018692 0.047381 0.052860 -0.024144 -0.014188 0.036945 -0.125063 -0.191577 -0.073946 -0.033856 0.107802 8.739030 9.078663 -0.072672 0.752404 5.362152 -3.238191 11.776277 0.001200 40 O 1.195279 3.346719 8.074771 -0.531485 36.415825 0.53654761E+03 0.12910960E+05 8.760036 7.201486 0.282539 2.137687 0.997579 27.653805 73.078794 0.702245 0.362466 -1.134575 -0.023535 0.055869 -0.019813 0.063779 0.032634 0.037494 -0.000855 0.016884 -0.102569 -0.056215 -0.004287 0.060502 9.863466 13.423839 1.099975 4.456322 5.740524 1.669621 10.426035 0.035876 41 O -0.988352 3.523704 8.524888 -0.550649 38.838849 0.57734672E+03 0.14162161E+05 9.206141 7.512293 0.194021 2.096310 0.997929 28.408372 76.017418 0.681199 0.366555 -1.130394 0.011465 -0.003563 -0.017482 0.021207 -0.014727 -0.048399 0.003657 -0.027629 -0.052627 -0.060692 0.015123 0.045570 10.497205 10.659969 -2.135497 -4.752820 7.440300 3.739962 13.391345 0.028312 42 O 3.937366 8.346329 1.896791 -0.531233 36.374940 0.53579290E+03 0.12888004E+05 8.753479 7.196267 0.280898 2.137522 0.997627 27.636497 73.014685 0.702536 0.362451 -1.134610 0.023589 0.055457 0.019297 0.063279 -0.033154 0.037381 0.000311 0.016961 -0.102431 -0.055988 -0.005050 0.061038 9.856097 13.413622 -1.099353 4.453582 5.736514 -1.668033 10.418155 0.035875 43 O 6.120997 8.523316 1.446674 -0.548558 38.791291 0.57646842E+03 0.14135373E+05 9.200084 7.507589 0.187611 2.094532 0.997926 28.384177 75.941021 0.681267 0.366654 -1.130306 -0.013034 -0.004124 0.017585 0.022273 0.016086 -0.048670 -0.005234 -0.026214 -0.050230 -0.060350 0.012699 0.047651 10.490325 10.651018 2.133534 -4.749207 7.435574 -3.737599 13.384382 0.028312 44 O 3.937366 1.652865 1.896791 -0.531481 36.415428 0.53654080E+03 0.12910751E+05 8.759965 7.201434 0.282554 2.137695 0.997579 27.653659 73.078216 0.702248 0.362465 -1.134576 0.023535 -0.055869 0.019812 0.063778 0.032634 0.037494 -0.000855 0.016886 -0.102570 -0.056215 -0.004288 0.060503 9.863380 13.423718 1.099964 4.456275 5.740482 1.669602 10.425939 0.035871 45 O 6.120997 1.475880 1.446674 -0.550647 38.838587 0.57734221E+03 0.14162020E+05 9.206095 7.512259 0.194032 2.096315 0.997929 28.408288 76.017066 0.681201 0.366555 -1.130394 -0.011464 0.003563 0.017482 0.021207 -0.014728 -0.048400 0.003656 -0.027628 -0.052628 -0.060692 0.015122 0.045570 10.497149 10.659908 -2.135484 -4.752790 7.440265 3.739939 13.391273 0.028312 46 O 1.195279 -3.346745 8.074771 -0.531229 36.374672 0.53578830E+03 0.12887864E+05 8.753430 7.196231 0.280907 2.137527 0.997627 27.636393 73.014281 0.702538 0.362450 -1.134611 -0.023590 -0.055456 -0.019294 0.063278 -0.033153 0.037381 0.000310 0.016962 -0.102428 -0.055987 -0.005050 0.061037 9.856038 13.413542 -1.099345 4.453548 5.736485 -1.668020 10.418087 0.035873 47 O -0.988352 -3.523732 8.524888 -0.548558 38.791190 0.57646675E+03 0.14135321E+05 9.200065 7.507577 0.187618 2.094535 0.997926 28.384146 75.940889 0.681268 0.366654 -1.130307 0.013035 0.004125 -0.017584 0.022274 0.016085 -0.048670 -0.005234 -0.026214 -0.050228 -0.060349 0.012699 0.047650 10.490301 10.650991 2.133528 -4.749192 7.435561 -3.737591 13.384350 0.028315 48 O 3.184527 4.999585 9.393411 -0.607060 49.331149 0.95401839E+03 0.26333204E+05 10.780817 9.614499 0.205017 2.057214 0.997308 31.636851 87.616641 0.610705 0.363352 -1.141454 -0.000899 -0.000802 -0.100728 0.100735 0.000837 -0.001974 -0.000692 0.030705 0.167500 -0.043296 -0.012599 0.055895 11.988430 18.265515 -0.000007 -0.558550 8.896126 0.000091 8.803650 0.348755 49 O 1.948118 -0.000001 0.578151 -0.607060 49.330716 0.95400813E+03 0.26332876E+05 10.780818 9.614502 0.204988 2.057208 0.997308 31.636576 87.616079 0.610699 0.363356 -1.141450 0.000899 0.000805 0.100734 0.100741 0.000837 -0.001971 -0.000691 0.030707 0.167542 -0.043304 -0.012605 0.055909 11.988431 18.265515 -0.000003 -0.558549 8.896127 0.000091 8.803652 0.348762 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 5.321156 The total net atomic charge of the unit cell is -0.000005 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= 16340 The rms potential error without charges in kcal/mol is= 3.39833 The rms potential error with partial charges in kcal/mol is= 0.84099 The RRMSE value at monopole order= 0.24747 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.85252 The RRMSE value at monopole order with cloud penetration is= 0.25086 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.50497 The RRMSE value at dipole order= 0.14859 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.50568 The RRMSE value at dipole order with cloud penetration= 0.14880 ****************************************************** 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.