178 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 11.378000 0.000000 0.000000 }, { -5.051365 10.471163 0.000000 }, { 0.000000 0.000000 19.106000 }] Ni -2.209135 8.684050 0.098396 0.789343 Ni 0.321088 7.022695 9.651396 0.789310 Ni 8.535770 1.787113 19.007604 0.789340 Ni 6.005547 3.448468 9.454604 0.789308 Ni -2.525683 5.235582 0.000000 1.034745 Ni 5.689000 0.000000 9.553000 1.034877 H 1.791487 0.159162 1.241890 0.251255 H 0.721051 5.394743 18.101024 0.128351 H 1.907694 7.635572 2.118855 0.123594 H 2.364106 3.854435 17.006251 0.109054 H -0.231426 5.373801 15.588585 0.124540 H 1.313834 5.375895 13.911079 0.117987 H 2.864612 4.095272 12.374956 0.114887 H 2.847080 0.098429 12.485771 0.114792 H 1.348980 0.104712 14.216775 0.114846 H -0.083589 1.392665 15.804483 0.113243 H 3.294013 1.832454 1.243801 0.136824 H 3.932123 0.502616 1.774947 0.153343 H 4.221250 0.981148 0.309517 0.144920 H 1.469727 1.807323 18.863354 0.134430 H 2.260570 0.986384 17.787686 0.143604 H 0.881911 0.459684 18.316922 0.146213 H 1.371831 5.076420 10.794890 0.251255 H -2.609098 10.312001 8.548024 0.128352 H -3.795741 8.071172 11.671855 0.123593 H 0.799211 1.381146 7.453251 0.109054 H -1.656622 10.332944 6.035585 0.124540 H -3.201882 10.330849 4.358079 0.117987 H 0.298705 1.140310 2.821956 0.114887 H 0.316237 5.137153 2.932771 0.114792 H 1.814337 5.130870 4.663775 0.114846 H 3.246906 3.842917 6.251483 0.113243 H -0.130695 3.403128 10.796801 0.136824 H -0.768805 4.732966 11.327947 0.153342 H -1.057932 4.254434 9.862517 0.144919 H 1.693591 3.428259 9.310354 0.134430 H 0.902747 4.249198 8.234686 0.143604 H 2.281406 4.775897 8.763922 0.146212 H 4.535148 10.312001 17.864110 0.251255 H 5.605584 5.076420 1.004976 0.128351 H 4.418941 2.835591 16.987145 0.123594 H 3.962529 6.616728 2.099749 0.109054 H 6.558061 5.097362 3.517415 0.124539 H 5.012801 5.095268 5.194921 0.117987 H 3.462023 6.375891 6.731044 0.114887 H 3.479555 10.372734 6.620229 0.114792 H 4.977655 10.366451 4.889225 0.114846 H 6.410224 9.078498 3.301517 0.113243 H 3.032622 8.638709 17.862199 0.136824 H 2.394512 9.968547 17.331053 0.153343 H 2.105385 9.490015 18.796483 0.144920 H 4.856908 8.663840 0.242646 0.134430 H 4.066065 9.484779 1.318314 0.143604 H 5.444724 10.011479 0.789078 0.146213 H 4.954804 5.394743 8.311110 0.251255 H 8.935733 0.159162 10.557976 0.128352 H 10.122376 2.399991 7.434145 0.123593 H 5.527424 9.090017 11.652749 0.109054 H 7.983257 0.138219 13.070415 0.124540 H 9.528517 0.140314 14.747921 0.117987 H 6.027930 9.330853 16.284044 0.114887 H 6.010398 5.334010 16.173229 0.114792 H 4.512298 5.340293 14.442225 0.114846 H 3.079729 6.628246 12.854517 0.113243 H 6.457330 7.068035 8.309199 0.136824 H 7.095440 5.738197 7.778053 0.153342 H 7.384567 6.216729 9.243483 0.144920 H 4.633044 7.042904 9.795646 0.134430 H 5.423888 6.221965 10.871314 0.143604 H 4.045229 5.695266 10.342078 0.146212 C -0.208783 7.315154 0.548342 0.575797 C 1.106003 6.587409 0.554074 -0.011012 C 1.377695 5.649192 18.708595 -0.148354 C 2.673086 5.060713 18.649367 0.078983 C 2.095210 6.977983 1.488357 -0.122092 C 3.000006 4.085848 17.646302 -0.139763 C -1.303777 3.384280 17.006251 0.595032 C -0.304799 3.365432 15.869444 -0.017146 C 0.118844 4.567521 15.284800 -0.106966 C 1.034773 4.567521 14.277914 -0.147554 C 2.537519 3.301558 12.732238 -0.189594 C 2.996681 2.097374 12.246946 -0.014966 C 2.535878 0.910991 12.816305 -0.100984 C 1.632970 0.909944 13.849939 -0.143655 C 1.134250 2.137164 14.360070 0.083583 C 1.570413 3.348678 13.777337 0.078206 C 0.197488 2.187426 15.412810 -0.178890 C 4.055943 2.040830 11.159815 0.599532 C 3.561178 0.941358 1.004976 -0.335666 C 1.688477 0.924604 18.555747 -0.326860 C -1.679264 8.391590 10.101342 0.575799 C -2.994051 9.119336 10.107074 -0.011011 C -3.265743 10.057552 9.155595 -0.148354 C 0.490231 0.174868 9.096367 0.078983 C -3.983258 8.728761 11.041357 -0.122093 C 0.163312 1.149734 8.093302 -0.139763 C 4.467094 1.851302 7.453251 0.595032 C 3.468116 1.870150 6.316444 -0.017146 C 3.044473 0.668060 5.731800 -0.106965 C 2.128544 0.668060 4.724914 -0.147554 C 0.625799 1.934024 3.179238 -0.189592 C 0.166637 3.138208 2.693946 -0.014966 C 0.627439 4.324590 3.263305 -0.100985 C 1.530347 4.325637 4.296939 -0.143655 C 2.029068 3.098417 4.807070 0.083583 C 1.592904 1.886904 4.224337 0.078206 C 2.965830 3.048156 5.859810 -0.178892 C -0.892625 3.194752 1.606815 0.599531 C -0.397861 4.294224 10.557976 -0.335666 C 1.474840 4.310978 9.002747 -0.326860 C 6.535418 3.156009 18.557658 0.575797 C 5.220632 3.883754 18.551926 -0.011012 C 4.948940 4.821971 0.397405 -0.148355 C 3.653549 5.410450 0.456633 0.078985 C 4.231425 3.493180 17.617643 -0.122092 C 3.326629 6.385315 1.459698 -0.139763 C 7.630412 7.086883 2.099749 0.595032 C 6.631434 7.105731 3.236556 -0.017146 C 6.207791 5.903642 3.821200 -0.106966 C 5.291862 5.903642 4.828086 -0.147554 C 3.789116 7.169605 6.373762 -0.189594 C 3.329954 8.373789 6.859054 -0.014966 C 3.790757 9.560172 6.289695 -0.100984 C 4.693665 9.561219 5.256061 -0.143655 C 5.192385 8.333999 4.745930 0.083583 C 4.756222 7.122485 5.328663 0.078206 C 6.129147 8.283737 3.693190 -0.178890 C 2.270692 8.430333 7.946185 0.599532 C 2.765457 9.529805 18.101024 -0.335666 C 4.638158 9.546559 0.550253 -0.326861 C 8.005899 2.079573 9.004658 0.575799 C 9.320686 1.351827 8.998926 -0.011011 C 9.592378 0.413611 9.950405 -0.148354 C 5.836404 10.296295 10.009633 0.078985 C 10.309893 1.742402 8.064643 -0.122093 C 6.163323 9.321429 11.012698 -0.139763 C 1.859541 8.619861 11.652749 0.595032 C 2.858519 8.601013 12.789556 -0.017146 C 3.282162 9.803103 13.374200 -0.106965 C 4.198091 9.803103 14.381086 -0.147554 C 5.700836 8.537139 15.926762 -0.189592 C 6.159998 7.332955 16.412054 -0.014966 C 5.699196 6.146573 15.842695 -0.100985 C 4.796288 6.145526 14.809061 -0.143655 C 4.297567 7.372746 14.298930 0.083583 C 4.733731 8.584259 14.881663 0.078206 C 3.360805 7.423007 13.246190 -0.178892 C 7.219260 7.276411 17.499185 0.599531 C 6.724496 6.176939 8.548024 -0.335666 C 4.851795 6.160185 10.103253 -0.326861 N 2.384168 0.185340 0.525415 -0.219607 N 0.779149 5.050242 10.078415 -0.219601 N 3.942467 10.285823 18.580585 -0.219607 N 5.547486 5.420921 9.027585 -0.219601 O -0.329441 8.416721 1.142539 -0.516039 O -1.197260 6.871177 18.965189 -0.573338 O -1.585870 4.497365 17.470526 -0.540924 O 9.621415 2.254441 17.369838 -0.547669 O 4.426897 0.901567 10.846476 -0.543470 O 4.438070 3.149726 10.689616 -0.565195 O -1.558607 7.290024 10.695539 -0.516038 O -0.690788 8.835567 9.412189 -0.573347 O 4.749187 0.738217 7.917526 -0.540944 O 4.919903 2.981140 7.816838 -0.547662 O -1.263579 4.334014 1.293476 -0.543449 O 10.103247 2.085856 1.136616 -0.565201 O 6.656076 2.054442 17.963461 -0.516039 O 7.523895 3.599986 0.140811 -0.573337 O 7.912505 5.973798 1.635474 -0.540924 O -3.294780 8.216722 1.736162 -0.547668 O 1.899738 9.569596 8.259524 -0.543470 O 1.888565 7.321437 8.416384 -0.565195 O 7.885242 3.181139 8.410461 -0.516038 O 7.017423 1.635596 9.693811 -0.573347 O 1.577448 9.732946 11.188474 -0.540945 O 1.406732 7.490023 11.289162 -0.547662 O 7.590214 6.137149 17.812524 -0.543450 O -3.776612 8.385307 17.969384 -0.565202 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 -2.209135 8.684050 0.098396 0.789343 92.091954 0.19920020E+04 0.63355206E+05 15.236299 13.337357 0.830367 2.144241 0.995468 44.977795 116.439807 0.575086 0.334874 -1.215368 0.037084 -0.056768 -0.041810 0.079661 0.015819 -0.046229 -0.048100 0.143767 0.273306 -0.128207 0.002743 0.125464 17.221740 19.461077 -3.986314 1.496716 20.572245 -0.373743 11.631897 1.740894 2 Ni 0.321088 7.022695 9.651396 0.789310 92.093912 0.19920565E+04 0.63357446E+05 15.236592 13.337607 0.830287 2.144213 0.995468 44.978116 116.441545 0.575075 0.334877 -1.215364 -0.037086 0.056769 -0.041816 0.079666 0.015820 0.046232 0.048099 0.143766 0.273326 -0.128209 0.002738 0.125471 17.222078 19.461448 -3.986410 -1.496737 20.572687 0.373753 11.632098 1.740877 3 Ni 8.535770 1.787113 19.007604 0.789340 92.092146 0.19920073E+04 0.63355420E+05 15.236325 13.337378 0.830362 2.144240 0.995468 44.977834 116.439981 0.575085 0.334874 -1.215368 -0.037082 0.056769 0.041812 0.079662 0.015817 -0.046227 -0.048099 0.143765 0.273321 -0.128207 0.002742 0.125465 17.221770 19.461110 -3.986324 1.496717 20.572286 -0.373744 11.631914 1.740893 4 Ni 6.005547 3.448468 9.454604 0.789308 92.094018 0.19920593E+04 0.63357563E+05 15.236608 13.337620 0.830283 2.144212 0.995468 44.978134 116.441637 0.575075 0.334877 -1.215364 0.037086 -0.056768 0.041816 0.079665 0.015821 0.046232 0.048100 0.143764 0.273324 -0.128208 0.002738 0.125471 17.222096 19.461470 -3.986416 -1.496739 20.572710 0.373753 11.632109 1.740877 5 Ni -2.525683 5.235582 0.000000 1.034745 92.778400 0.15364633E+04 0.45900952E+05 16.365080 12.610117 0.641546 2.135618 0.995841 40.838179 103.237145 0.528274 0.388103 -1.168672 0.000000 0.000000 -0.000000 0.000000 0.060631 -0.009564 -0.036177 0.073971 0.095875 -0.092996 0.019590 0.073406 20.423435 23.528312 -5.403372 0.637893 20.475303 0.772068 17.266689 1.851872 6 Ni 5.689000 0.000000 9.553000 1.034877 92.777873 0.15364514E+04 0.45900260E+05 16.364626 12.609767 0.641704 2.135683 0.995840 40.837300 103.232709 0.528303 0.388085 -1.168692 0.000000 -0.000000 0.000000 0.000000 0.060628 0.009564 0.036178 0.073968 0.095882 -0.092994 0.019589 0.073405 20.422873 23.527624 -5.403238 -0.637863 20.474713 -0.772044 17.266283 1.851920 7 H 1.791487 0.159162 1.241890 0.251255 0.599583 0.40957801E+01 0.34966707E+02 1.313224 1.294775 -1.099335 2.442103 0.998461 2.993707 8.554885 0.467418 1.534910 -0.658937 -0.024727 0.003133 0.031110 0.039863 0.003629 0.001475 -0.004984 0.025562 0.023748 -0.018254 0.008342 0.009912 1.327213 1.339181 0.079482 -0.212543 1.208247 -0.066210 1.434210 -0.000624 8 H 0.721051 5.394743 18.101024 0.128351 0.951443 0.69210070E+01 0.66810595E+02 1.708981 1.623946 -1.358806 2.246871 0.993294 3.767622 11.142720 0.444043 1.428911 -0.676415 -0.028106 -0.009663 -0.021725 0.036815 -0.003361 0.005111 0.004006 -0.000332 0.001987 -0.008350 0.002938 0.005412 1.739991 1.963968 0.145930 0.362032 1.492651 0.235916 1.763353 0.000006 9 H 1.907694 7.635572 2.118855 0.123594 1.062828 0.79483589E+01 0.77364658E+02 1.683313 1.623515 -0.851303 2.480031 0.999438 3.294825 8.978195 0.506028 1.243559 -0.719012 -0.005915 0.027014 0.028526 0.039730 -0.000033 0.002897 0.013970 0.002220 0.014299 -0.014175 -0.001347 0.015522 1.685538 1.531168 -0.113305 -0.081750 1.790070 0.325944 1.735375 0.000223 10 H 2.364106 3.854435 17.006251 0.109054 0.972548 0.70185537E+01 0.67792321E+02 1.710245 1.615474 -1.292407 2.262113 0.993501 3.837389 11.245101 0.454768 1.394388 -0.682545 -0.020860 -0.009423 -0.025336 0.034145 -0.005723 0.001608 0.013947 0.007238 0.000880 -0.017243 0.004144 0.013099 1.748846 1.886088 0.167917 0.477062 1.467334 0.175873 1.893116 -0.000012 11 H -0.231426 5.373801 15.588585 0.124540 1.041545 0.74965032E+01 0.71370633E+02 1.612252 1.537470 -0.854424 2.481271 0.999405 3.161734 8.315053 0.544076 1.182458 -0.733594 -0.014730 0.037344 0.011624 0.041793 -0.003679 -0.006997 0.000203 -0.024851 -0.030345 -0.016016 -0.002055 0.018071 1.629910 1.486804 -0.253327 -0.187854 1.843591 0.221107 1.559335 0.000079 12 H 1.313834 5.375895 13.911079 0.117987 1.014158 0.71216237E+01 0.68101960E+02 1.683348 1.571110 -0.961137 2.427043 0.997944 3.452866 9.628179 0.492788 1.299766 -0.704200 0.006784 0.033555 -0.011751 0.036194 -0.004317 -0.011449 0.001336 -0.015952 -0.012893 -0.016729 0.003996 0.012733 1.735739 1.500480 0.319555 -0.199994 2.069794 -0.355172 1.636944 0.000098 13 H 2.864612 4.095272 12.374956 0.114887 0.961716 0.69031671E+01 0.66233189E+02 1.688552 1.595667 -1.089199 2.361097 0.996358 3.687218 10.679761 0.461542 1.383144 -0.685672 0.014744 0.028715 -0.012662 0.034673 0.002073 -0.004312 -0.002127 -0.015977 -0.016462 -0.009680 -0.001758 0.011438 1.732568 1.517526 0.233581 -0.186365 2.018520 -0.221704 1.661658 0.000043 14 H 2.847080 0.098429 12.485771 0.114792 1.116406 0.82180924E+01 0.81051698E+02 1.758989 1.661895 -1.088454 2.360704 0.997119 3.520924 9.811701 0.492774 1.260281 -0.713154 0.014957 -0.036182 -0.010939 0.040651 -0.007242 -0.006617 -0.003720 -0.025918 -0.029929 -0.017309 -0.002658 0.019966 1.797219 1.579971 -0.231027 -0.217271 2.106964 0.393486 1.704724 0.000061 15 H 1.348980 0.104712 14.216775 0.114846 1.057574 0.76710140E+01 0.74357471E+02 1.701626 1.610455 -0.840321 2.483347 0.999210 3.406009 9.406848 0.498378 1.267872 -0.712149 -0.009819 -0.035147 0.012539 0.038587 -0.003824 -0.012670 -0.000471 -0.019462 -0.011747 -0.018998 0.006200 0.012798 1.729552 1.498879 0.298397 -0.213479 2.051143 -0.283509 1.638634 0.000044 16 H -0.083589 1.392665 15.804483 0.113243 0.953642 0.67591570E+01 0.64545512E+02 1.678425 1.577181 -1.207448 2.304247 0.994864 3.734744 10.810977 0.464762 1.380072 -0.685682 -0.009632 -0.028544 0.013782 0.033128 -0.000129 -0.003929 -0.003421 -0.019109 -0.011572 -0.010278 -0.001958 0.012237 1.731352 1.509505 0.274854 -0.200429 2.026074 -0.235332 1.658476 0.000255 17 H 3.294013 1.832454 1.243801 0.136824 0.984352 0.75048526E+01 0.72873391E+02 1.673965 1.631880 -0.944849 2.439844 0.997720 3.456451 9.782252 0.474039 1.330655 -0.698539 -0.007265 0.017367 0.003547 0.019156 -0.000704 0.006347 0.006315 0.002971 -0.026131 -0.013433 0.004613 0.008820 1.681638 1.426983 -0.155091 -0.071287 2.190701 0.195075 1.427231 0.002144 18 H 3.932123 0.502616 1.774947 0.153343 1.022582 0.76667495E+01 0.73991282E+02 1.658273 1.604843 -0.817638 2.512466 0.999519 3.173500 8.625179 0.503792 1.259752 -0.716326 0.010184 -0.014188 0.019365 0.026077 0.007076 0.007959 -0.007177 0.004321 -0.011820 -0.015300 0.005270 0.010031 1.657739 1.496185 -0.172878 0.228619 1.605162 -0.306549 1.871870 -0.000104 19 H 4.221250 0.981148 0.309517 0.144920 0.970133 0.72794815E+01 0.70268150E+02 1.668457 1.613933 -1.039100 2.401962 0.996853 3.454280 9.801766 0.472875 1.341843 -0.695889 0.013645 -0.000065 -0.016197 0.021179 0.004359 0.001534 0.006921 0.015693 0.019143 -0.014158 0.003761 0.010398 1.679902 1.909530 0.097964 -0.468727 1.434613 -0.103448 1.695562 0.000395 20 H 1.469727 1.807323 18.863354 0.134430 0.880858 0.65803091E+01 0.62289068E+02 1.593341 1.558246 -0.978400 2.423470 0.996988 3.525461 10.092248 0.467610 1.383749 -0.686641 -0.006790 0.018272 0.009831 0.021832 -0.009197 0.005157 0.001647 -0.009341 0.007086 -0.013272 0.003847 0.009425 1.604669 1.366629 -0.133583 -0.030356 2.047132 0.181276 1.400247 0.001650 21 H 2.260570 0.986384 17.787686 0.143604 1.019180 0.78915821E+01 0.77255103E+02 1.695508 1.660671 -0.823601 2.505587 0.998981 3.338501 9.351023 0.477429 1.310493 -0.704316 0.014640 -0.000107 -0.015355 0.021216 -0.005701 -0.003831 -0.003374 0.014376 0.017858 -0.013200 0.004128 0.009072 1.696366 1.668384 0.122751 -0.340492 1.453516 -0.127649 1.967196 0.000393 22 H 0.881911 0.459684 18.316922 0.146213 0.867121 0.61000920E+01 0.56902306E+02 1.607519 1.521799 -1.051903 2.400350 0.996095 3.493709 10.067772 0.461215 1.423670 -0.678870 -0.019830 -0.012601 -0.003048 0.023692 0.006251 0.005472 -0.005366 0.010226 -0.004321 -0.012279 0.002615 0.009664 1.651016 1.962231 0.414842 0.219518 1.594103 0.108153 1.396715 -0.000162 23 H 1.371831 5.076420 10.794890 0.251255 0.599585 0.40958017E+01 0.34966930E+02 1.313226 1.294777 -1.099334 2.442102 0.998461 2.993712 8.554898 0.467418 1.534907 -0.658937 0.024727 -0.003133 0.031110 0.039863 0.003629 -0.001474 0.004984 0.025562 0.023748 -0.018254 0.008342 0.009912 1.327215 1.339183 0.079482 0.212544 1.208248 0.066210 1.434213 -0.000624 24 H -2.609098 10.312001 8.548024 0.128352 0.951438 0.69209596E+01 0.66810019E+02 1.708975 1.623941 -1.358799 2.246875 0.993294 3.767607 11.142663 0.444044 1.428911 -0.676415 0.028107 0.009663 -0.021725 0.036815 -0.003361 -0.005111 -0.004007 -0.000331 0.001987 -0.008350 0.002938 0.005412 1.739985 1.963961 0.145929 -0.362030 1.492647 -0.235914 1.763346 0.000006 25 H -3.795741 8.071172 11.671855 0.123593 1.062834 0.79484118E+01 0.77365316E+02 1.683320 1.623521 -0.851309 2.480028 0.999438 3.294835 8.978236 0.506027 1.243560 -0.719011 0.005915 -0.027014 0.028526 0.039730 -0.000032 -0.002897 -0.013970 0.002220 0.014299 -0.014175 -0.001347 0.015522 1.685545 1.531174 -0.113306 0.081751 1.790078 -0.325946 1.735382 0.000223 26 H 0.799211 1.381146 7.453251 0.109054 0.972546 0.70185344E+01 0.67792089E+02 1.710243 1.615472 -1.292404 2.262115 0.993501 3.837385 11.245086 0.454768 1.394388 -0.682545 0.020861 0.009423 -0.025336 0.034145 -0.005723 -0.001608 -0.013947 0.007238 0.000880 -0.017243 0.004144 0.013099 1.748844 1.886085 0.167916 -0.477061 1.467332 -0.175872 1.893114 -0.000012 27 H -1.656622 10.332944 6.035585 0.124540 1.041540 0.74964625E+01 0.71370156E+02 1.612248 1.537466 -0.854420 2.481274 0.999405 3.161727 8.315032 0.544076 1.182459 -0.733594 0.014730 -0.037344 0.011625 0.041793 -0.003679 0.006997 -0.000203 -0.024851 -0.030344 -0.016017 -0.002055 0.018071 1.629906 1.486801 -0.253326 0.187854 1.843586 -0.221106 1.559332 0.000079 28 H -3.201882 10.330849 4.358079 0.117987 1.014157 0.71216086E+01 0.68101776E+02 1.683346 1.571108 -0.961135 2.427044 0.997944 3.452862 9.628164 0.492789 1.299766 -0.704200 -0.006784 -0.033555 -0.011751 0.036194 -0.004317 0.011449 -0.001336 -0.015952 -0.012893 -0.016729 0.003996 0.012733 1.735737 1.500478 0.319555 0.199994 2.069791 0.355172 1.636942 0.000098 29 H 0.298705 1.140310 2.821956 0.114887 0.961714 0.69031499E+01 0.66232979E+02 1.688550 1.595665 -1.089195 2.361099 0.996358 3.687212 10.679738 0.461542 1.383144 -0.685672 -0.014744 -0.028715 -0.012662 0.034673 0.002073 0.004312 0.002127 -0.015977 -0.016462 -0.009680 -0.001758 0.011438 1.732566 1.517525 0.233582 0.186365 2.018517 0.221704 1.661656 0.000043 30 H 0.316237 5.137153 2.932771 0.114792 1.116410 0.82181273E+01 0.81052113E+02 1.758992 1.661897 -1.088458 2.360702 0.997119 3.520929 9.811713 0.492774 1.260278 -0.713154 -0.014957 0.036182 -0.010939 0.040651 -0.007242 0.006616 0.003720 -0.025919 -0.029929 -0.017308 -0.002658 0.019967 1.797222 1.579972 -0.231028 0.217271 2.106968 -0.393486 1.704725 0.000061 31 H 1.814337 5.130870 4.663775 0.114846 1.057572 0.76710019E+01 0.74357318E+02 1.701624 1.610453 -0.840318 2.483348 0.999210 3.406005 9.406832 0.498378 1.267872 -0.712149 0.009819 0.035147 0.012539 0.038587 -0.003824 0.012670 0.000471 -0.019462 -0.011747 -0.018998 0.006200 0.012798 1.729550 1.498877 0.298397 0.213479 2.051140 0.283508 1.638632 0.000044 32 H 3.246906 3.842917 6.251483 0.113243 0.953644 0.67591713E+01 0.64545686E+02 1.678427 1.577183 -1.207450 2.304245 0.994864 3.734749 10.810996 0.464762 1.380072 -0.685681 0.009632 0.028544 0.013782 0.033128 -0.000129 0.003929 0.003421 -0.019109 -0.011572 -0.010278 -0.001958 0.012237 1.731354 1.509506 0.274854 0.200429 2.026077 0.235333 1.658478 0.000255 33 H -0.130695 3.403128 10.796801 0.136824 0.984355 0.75048812E+01 0.72873742E+02 1.673969 1.631883 -0.944853 2.439842 0.997720 3.456457 9.782276 0.474038 1.330656 -0.698539 0.007265 -0.017367 0.003547 0.019156 -0.000704 -0.006347 -0.006315 0.002971 -0.026131 -0.013433 0.004613 0.008820 1.681642 1.426986 -0.155092 0.071287 2.190707 -0.195076 1.427233 0.002144 34 H -0.768805 4.732966 11.327947 0.153342 1.022584 0.76667688E+01 0.73991508E+02 1.658275 1.604845 -0.817638 2.512466 0.999519 3.173504 8.625190 0.503792 1.259752 -0.716326 -0.010184 0.014188 0.019365 0.026077 0.007076 -0.007959 0.007177 0.004321 -0.011820 -0.015300 0.005270 0.010031 1.657741 1.496186 -0.172878 -0.228619 1.605164 0.306550 1.871872 -0.000104 35 H -1.057932 4.254434 9.862517 0.144919 0.970133 0.72794756E+01 0.70268061E+02 1.668455 1.613931 -1.039098 2.401962 0.996853 3.454278 9.801750 0.472876 1.341841 -0.695889 -0.013645 0.000065 -0.016197 0.021179 0.004359 -0.001534 -0.006921 0.015692 0.019143 -0.014158 0.003761 0.010398 1.679900 1.909527 0.097963 0.468727 1.434612 0.103448 1.695561 0.000395 36 H 1.693591 3.428259 9.310354 0.134430 0.880858 0.65803078E+01 0.62289059E+02 1.593342 1.558247 -0.978402 2.423469 0.996988 3.525461 10.092251 0.467609 1.383750 -0.686641 0.006790 -0.018272 0.009831 0.021832 -0.009197 -0.005157 -0.001647 -0.009341 0.007086 -0.013272 0.003847 0.009425 1.604670 1.366629 -0.133583 0.030356 2.047133 -0.181276 1.400248 0.001650 37 H 0.902747 4.249198 8.234686 0.143604 1.019178 0.78915565E+01 0.77254789E+02 1.695505 1.660669 -0.823598 2.505589 0.998981 3.338496 9.351005 0.477429 1.310493 -0.704316 -0.014640 0.000106 -0.015355 0.021216 -0.005701 0.003831 0.003374 0.014376 0.017858 -0.013201 0.004128 0.009072 1.696363 1.668382 0.122751 0.340492 1.453514 0.127649 1.967193 0.000393 38 H 2.281406 4.775897 8.763922 0.146212 0.867124 0.61001200E+01 0.56902633E+02 1.607523 1.521802 -1.051907 2.400348 0.996095 3.493718 10.067804 0.461215 1.423669 -0.678870 0.019830 0.012600 -0.003048 0.023692 0.006251 -0.005472 0.005366 0.010226 -0.004321 -0.012280 0.002615 0.009664 1.651020 1.962236 0.414843 -0.219519 1.594106 -0.108153 1.396718 -0.000162 39 H 4.535148 10.312001 17.864110 0.251255 0.599583 0.40957816E+01 0.34966720E+02 1.313223 1.294774 -1.099334 2.442103 0.998461 2.993707 8.554883 0.467418 1.534909 -0.658937 0.024727 -0.003133 -0.031110 0.039863 0.003629 0.001475 -0.004984 0.025562 0.023748 -0.018254 0.008342 0.009912 1.327212 1.339181 0.079482 -0.212543 1.208247 -0.066210 1.434210 -0.000624 40 H 5.605584 5.076420 1.004976 0.128351 0.951443 0.69210061E+01 0.66810587E+02 1.708981 1.623946 -1.358806 2.246871 0.993294 3.767622 11.142721 0.444043 1.428911 -0.676415 0.028106 0.009663 0.021725 0.036815 -0.003361 0.005111 0.004006 -0.000332 0.001987 -0.008350 0.002938 0.005412 1.739991 1.963968 0.145930 0.362032 1.492652 0.235916 1.763353 0.000006 41 H 4.418941 2.835591 16.987145 0.123594 1.062829 0.79483696E+01 0.77364795E+02 1.683315 1.623516 -0.851305 2.480030 0.999438 3.294827 8.978205 0.506028 1.243559 -0.719011 0.005915 -0.027014 -0.028526 0.039730 -0.000033 0.002897 0.013970 0.002220 0.014299 -0.014175 -0.001347 0.015522 1.685539 1.531169 -0.113305 -0.081750 1.790072 0.325944 1.735376 0.000223 42 H 3.962529 6.616728 2.099749 0.109054 0.972547 0.70185487E+01 0.67792257E+02 1.710244 1.615473 -1.292405 2.262114 0.993501 3.837387 11.245092 0.454768 1.394388 -0.682545 0.020860 0.009423 0.025336 0.034145 -0.005723 0.001608 0.013947 0.007238 0.000880 -0.017243 0.004144 0.013099 1.748845 1.886087 0.167917 0.477062 1.467334 0.175873 1.893115 -0.000012 43 H 6.558061 5.097362 3.517415 0.124539 1.041545 0.74965071E+01 0.71370679E+02 1.612252 1.537470 -0.854424 2.481271 0.999405 3.161735 8.315056 0.544076 1.182458 -0.733594 0.014730 -0.037344 -0.011624 0.041793 -0.003679 -0.006997 0.000203 -0.024851 -0.030345 -0.016016 -0.002055 0.018071 1.629910 1.486804 -0.253327 -0.187854 1.843592 0.221107 1.559335 0.000079 44 H 5.012801 5.095268 5.194921 0.117987 1.014158 0.71216196E+01 0.68101912E+02 1.683348 1.571109 -0.961137 2.427043 0.997944 3.452865 9.628176 0.492788 1.299766 -0.704200 -0.006784 -0.033555 0.011751 0.036194 -0.004317 -0.011449 0.001336 -0.015952 -0.012893 -0.016729 0.003996 0.012733 1.735739 1.500480 0.319555 -0.199994 2.069793 -0.355172 1.636944 0.000098 45 H 3.462023 6.375891 6.731044 0.114887 0.961716 0.69031679E+01 0.66233197E+02 1.688552 1.595667 -1.089199 2.361097 0.996358 3.687218 10.679760 0.461542 1.383144 -0.685672 -0.014744 -0.028715 0.012662 0.034673 0.002073 -0.004312 -0.002127 -0.015977 -0.016462 -0.009680 -0.001758 0.011438 1.732568 1.517526 0.233581 -0.186365 2.018520 -0.221704 1.661658 0.000043 46 H 3.479555 10.372734 6.620229 0.114792 1.116406 0.82180845E+01 0.81051599E+02 1.758988 1.661894 -1.088454 2.360704 0.997119 3.520922 9.811693 0.492774 1.260280 -0.713154 -0.014957 0.036182 0.010939 0.040651 -0.007242 -0.006617 -0.003720 -0.025918 -0.029929 -0.017309 -0.002658 0.019966 1.797218 1.579970 -0.231027 -0.217271 2.106963 0.393485 1.704723 0.000062 47 H 4.977655 10.366451 4.889225 0.114846 1.057573 0.76710071E+01 0.74357389E+02 1.701626 1.610454 -0.840320 2.483347 0.999210 3.406007 9.406842 0.498378 1.267873 -0.712149 0.009819 0.035147 -0.012539 0.038587 -0.003824 -0.012670 -0.000471 -0.019462 -0.011747 -0.018998 0.006200 0.012798 1.729551 1.498879 0.298397 -0.213479 2.051142 -0.283509 1.638633 0.000044 48 H 6.410224 9.078498 3.301517 0.113243 0.953643 0.67591622E+01 0.64545571E+02 1.678425 1.577181 -1.207447 2.304247 0.994864 3.734745 10.810979 0.464762 1.380072 -0.685682 0.009632 0.028544 -0.013782 0.033128 -0.000129 -0.003929 -0.003421 -0.019109 -0.011572 -0.010278 -0.001958 0.012237 1.731352 1.509505 0.274854 -0.200429 2.026075 -0.235332 1.658476 0.000255 49 H 3.032622 8.638709 17.862199 0.136824 0.984354 0.75048675E+01 0.72873572E+02 1.673967 1.631881 -0.944852 2.439843 0.997720 3.456455 9.782266 0.474038 1.330655 -0.698539 0.007265 -0.017367 -0.003547 0.019156 -0.000704 0.006347 0.006315 0.002971 -0.026131 -0.013433 0.004613 0.008820 1.681640 1.426984 -0.155091 -0.071287 2.190704 0.195076 1.427232 0.002144 50 H 2.394512 9.968547 17.331053 0.153343 1.022583 0.76667536E+01 0.73991333E+02 1.658274 1.604844 -0.817639 2.512466 0.999519 3.173501 8.625183 0.503792 1.259753 -0.716326 -0.010184 0.014188 -0.019365 0.026077 0.007076 0.007959 -0.007177 0.004321 -0.011821 -0.015300 0.005270 0.010031 1.657740 1.496186 -0.172878 0.228619 1.605163 -0.306549 1.871870 -0.000104 51 H 2.105385 9.490015 18.796483 0.144920 0.970134 0.72794858E+01 0.70268201E+02 1.668457 1.613933 -1.039101 2.401961 0.996853 3.454281 9.801769 0.472875 1.341843 -0.695889 -0.013645 0.000065 0.016197 0.021179 0.004359 0.001534 0.006921 0.015693 0.019144 -0.014158 0.003761 0.010398 1.679902 1.909530 0.097964 -0.468728 1.434614 -0.103448 1.695563 0.000395 52 H 4.856908 8.663840 0.242646 0.134430 0.880857 0.65802950E+01 0.62288910E+02 1.593341 1.558246 -0.978400 2.423470 0.996988 3.525458 10.092242 0.467609 1.383750 -0.686641 0.006790 -0.018272 -0.009831 0.021832 -0.009197 0.005157 0.001647 -0.009341 0.007086 -0.013272 0.003847 0.009425 1.604669 1.366628 -0.133583 -0.030356 2.047131 0.181276 1.400247 0.001650 53 H 4.066065 9.484779 1.318314 0.143604 1.019180 0.78915776E+01 0.77255051E+02 1.695508 1.660671 -0.823601 2.505587 0.998981 3.338500 9.351021 0.477428 1.310493 -0.704316 -0.014640 0.000107 0.015355 0.021216 -0.005701 -0.003831 -0.003374 0.014376 0.017858 -0.013200 0.004128 0.009072 1.696365 1.668384 0.122751 -0.340492 1.453516 -0.127649 1.967196 0.000393 54 H 5.444724 10.011479 0.789078 0.146213 0.867121 0.61000928E+01 0.56902321E+02 1.607520 1.521799 -1.051905 2.400350 0.996095 3.493710 10.067779 0.461215 1.423671 -0.678870 0.019830 0.012601 0.003048 0.023692 0.006251 0.005472 -0.005366 0.010225 -0.004321 -0.012280 0.002615 0.009664 1.651017 1.962232 0.414843 0.219518 1.594104 0.108153 1.396715 -0.000162 55 H 4.954804 5.394743 8.311110 0.251255 0.599585 0.40958012E+01 0.34966927E+02 1.313226 1.294777 -1.099333 2.442102 0.998461 2.993712 8.554900 0.467418 1.534908 -0.658937 -0.024727 0.003133 -0.031110 0.039863 0.003629 -0.001474 0.004984 0.025562 0.023748 -0.018254 0.008342 0.009912 1.327215 1.339184 0.079482 0.212544 1.208249 0.066210 1.434213 -0.000624 56 H 8.935733 0.159162 10.557976 0.128352 0.951438 0.69209619E+01 0.66810047E+02 1.708975 1.623941 -1.358800 2.246875 0.993294 3.767608 11.142667 0.444044 1.428911 -0.676415 -0.028107 -0.009663 0.021725 0.036815 -0.003361 -0.005111 -0.004007 -0.000331 0.001987 -0.008350 0.002938 0.005412 1.739985 1.963962 0.145929 -0.362030 1.492647 -0.235914 1.763346 0.000006 57 H 10.122376 2.399991 7.434145 0.123593 1.062833 0.79484064E+01 0.77365247E+02 1.683319 1.623520 -0.851308 2.480028 0.999438 3.294834 8.978231 0.506027 1.243560 -0.719011 -0.005915 0.027014 -0.028526 0.039730 -0.000032 -0.002897 -0.013970 0.002220 0.014299 -0.014175 -0.001347 0.015522 1.685544 1.531173 -0.113306 0.081751 1.790077 -0.325946 1.735381 0.000223 58 H 5.527424 9.090017 11.652749 0.109054 0.972546 0.70185393E+01 0.67792152E+02 1.710244 1.615473 -1.292406 2.262114 0.993501 3.837387 11.245095 0.454768 1.394389 -0.682545 -0.020861 -0.009423 0.025336 0.034145 -0.005723 -0.001608 -0.013947 0.007238 0.000880 -0.017243 0.004144 0.013099 1.748845 1.886086 0.167916 -0.477062 1.467333 -0.175873 1.893115 -0.000012 59 H 7.983257 0.138219 13.070415 0.124540 1.041541 0.74964702E+01 0.71370247E+02 1.612249 1.537467 -0.854420 2.481274 0.999405 3.161729 8.315038 0.544076 1.182459 -0.733594 -0.014730 0.037344 -0.011625 0.041793 -0.003679 0.006997 -0.000203 -0.024851 -0.030344 -0.016017 -0.002055 0.018071 1.629907 1.486801 -0.253326 0.187854 1.843587 -0.221106 1.559332 0.000079 60 H 9.528517 0.140314 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0.55052651E+03 0.13309799E+05 9.299436 7.276262 0.379789 2.172034 0.998375 27.479071 72.378879 0.702495 0.360636 -1.137974 0.009981 0.019776 0.023996 0.032657 -0.022833 0.060021 0.022701 -0.003114 -0.053520 -0.078145 0.021743 0.056402 10.976113 9.584577 -3.776565 -3.741401 12.780733 4.974707 10.563030 0.033307 170 O -3.294780 8.216722 1.736162 -0.547668 36.651613 0.55478371E+03 0.13428694E+05 8.732180 7.279347 0.513154 2.208316 0.998756 27.687081 72.795010 0.706486 0.358173 -1.140764 0.007861 -0.046383 -0.004458 0.047255 0.024495 0.013215 -0.033849 0.004272 -0.022680 -0.049617 0.013792 0.035826 9.763846 8.857155 3.136172 -3.574994 11.437619 -2.741932 8.996765 0.060022 171 O 1.899738 9.569596 8.259524 -0.543470 42.344369 0.57996054E+03 0.14227157E+05 9.745203 7.525255 0.177214 2.106974 0.996740 27.792010 74.111557 0.681885 0.366164 -1.131903 -0.002748 -0.026656 -0.020096 0.033496 -0.015978 0.062372 0.017488 -0.002617 -0.022324 -0.072334 0.012282 0.060052 11.718297 11.244621 -5.262050 -3.949690 14.633238 4.379554 9.277034 0.032819 172 O 1.888565 7.321437 8.416384 -0.565195 37.034508 0.55646867E+03 0.13488873E+05 8.778301 7.294632 0.381102 2.165063 0.997426 27.896931 73.562894 0.704651 0.358589 -1.139657 0.007500 0.040832 0.010868 0.042914 0.023754 0.009502 -0.039535 -0.019055 0.012045 -0.048828 0.001341 0.047486 9.694284 8.855009 2.400488 -3.694977 11.070242 -2.904353 9.157601 0.037605 173 O 7.885242 3.181139 8.410461 -0.516038 28.896939 0.43968883E+03 0.10024495E+05 7.335055 6.372446 0.767792 2.301043 0.999472 26.568760 67.414666 0.775695 0.346336 -1.152373 -0.013965 -0.029565 -0.019213 0.037924 -0.014577 0.031551 0.002892 -0.083862 0.042514 -0.064219 0.026448 0.037771 7.926883 8.066131 -2.197547 0.244538 10.453054 -1.879051 5.261463 0.044670 174 O 7.017423 1.635596 9.693811 -0.573347 40.610215 0.61032772E+03 0.15188239E+05 9.460834 7.682727 -0.010600 2.020314 0.998609 28.975820 78.225186 0.678676 0.362659 -1.132844 0.039259 -0.006811 -0.003723 0.040019 0.012956 -0.022339 0.002295 0.024353 0.108043 -0.037685 -0.008140 0.045825 10.852960 15.923707 0.854309 -2.644333 9.841655 -1.257682 6.793517 0.056473 175 O 1.577448 9.732946 11.188474 -0.540945 39.940956 0.55054227E+03 0.13310279E+05 9.299589 7.276370 0.379817 2.172035 0.998375 27.479437 72.380165 0.702489 0.360637 -1.137973 -0.009980 -0.019774 0.023998 0.032658 -0.022833 -0.060026 -0.022698 -0.003115 -0.053528 -0.078149 0.021742 0.056407 10.976310 9.584753 -3.776645 3.741490 12.780953 -4.974808 10.563225 0.033305 176 O 1.406732 7.490023 11.289162 -0.547662 36.651379 0.55477926E+03 0.13428559E+05 8.732141 7.279316 0.513150 2.208316 0.998756 27.686982 72.794666 0.706488 0.358172 -1.140765 -0.007861 0.046386 -0.004461 0.047258 0.024494 -0.013212 0.033849 0.004272 -0.022681 -0.049616 0.013790 0.035827 9.763800 8.857113 3.136161 3.574971 11.437575 2.741918 8.996713 0.060022 177 O 7.590214 6.137149 17.812524 -0.543450 42.343429 0.57994537E+03 0.14226691E+05 9.745063 7.525156 0.177183 2.106972 0.996739 27.791669 74.110389 0.681890 0.366164 -1.131904 0.002750 0.026658 -0.020093 0.033495 -0.015980 -0.062367 -0.017491 -0.002617 -0.022323 -0.072331 0.012284 0.060047 11.718116 11.244437 -5.261956 3.949612 14.633022 -4.379479 9.276889 0.032821 178 O -3.776612 8.385307 17.969384 -0.565202 37.034970 0.55647705E+03 0.13489130E+05 8.778380 7.294693 0.381097 2.165057 0.997426 27.897124 73.563609 0.704647 0.358590 -1.139656 -0.007503 -0.040829 0.010867 0.042911 0.023754 -0.009503 0.039535 -0.019057 0.012049 -0.048828 0.001342 0.047486 9.694376 8.855100 2.400515 3.695028 11.070333 2.904383 9.157696 0.037604 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 11.999321 The total net atomic charge of the unit cell is 0.000007 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= 39824 The rms potential error without charges in kcal/mol is= 3.24186 The rms potential error with partial charges in kcal/mol is= 0.86987 The RRMSE value at monopole order= 0.26833 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.86522 The RRMSE value at monopole order with cloud penetration is= 0.26689 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.49374 The RRMSE value at dipole order= 0.15230 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.48337 The RRMSE value at dipole order with cloud penetration= 0.14910 ****************************************************** 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.