75 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 16.243000 0.000000 0.000000 }, { 0.000000 6.635200 0.000000 }, { 0.000000 0.000000 13.494300 }] C 3.435232 0.430956 10.487770 -0.093833 C 4.564121 0.430094 9.645996 -0.094271 C 4.679771 6.151759 3.755869 -0.089400 C 3.569887 6.165295 2.890344 -0.089560 C 12.779830 3.748556 3.014492 -0.092920 C 11.658738 3.747694 3.865847 -0.091294 C 11.576386 2.834027 9.730065 -0.093800 C 12.685945 2.847562 10.597344 -0.092625 C 12.777394 6.158063 3.012063 -0.094283 C 11.655977 6.157333 3.865442 -0.092950 C 11.592142 0.424520 9.742885 -0.098310 C 12.702676 0.437923 10.610163 -0.088704 C 3.438156 2.840595 10.490604 -0.090189 C 4.567207 2.839932 9.646535 -0.095800 C 4.664015 3.741722 3.743589 -0.092506 C 3.552994 3.755191 2.878064 -0.086498 C 2.855844 1.634382 10.931732 -0.028462 C 5.153092 1.634515 9.212694 -0.032790 C 1.695444 1.632525 11.893336 0.631816 C 6.338993 1.628809 8.283476 0.634288 C 5.239829 4.941167 4.207118 -0.031409 C 2.978316 4.967973 2.445707 -0.033773 C 6.388372 4.932939 5.180732 0.638619 C 1.791278 4.979386 1.520268 0.631002 C 13.351746 4.952049 2.559734 -0.028083 C 11.070742 4.952049 4.301983 -0.027541 C 14.504999 4.950257 1.589629 0.631783 C 9.885977 4.946343 5.233629 0.636765 C 11.013729 1.623302 9.279895 -0.035120 C 13.276541 1.650572 11.046164 -0.030573 C 9.854628 1.615870 8.316672 0.642780 C 14.458544 1.661653 11.983073 0.636608 O 1.216926 0.491934 12.279813 -0.583833 O 6.814426 0.488682 7.898619 -0.599696 O 6.846587 6.069416 5.595007 -0.602023 O 1.317470 6.128802 1.132307 -0.581586 O 14.980107 3.800908 1.201398 -0.584607 O 9.410544 3.806017 5.618487 -0.600070 O 9.390728 2.751485 7.907660 -0.606004 O 14.932515 2.802576 12.369145 -0.587718 O 14.952656 6.094896 1.165368 -0.577047 O 9.407133 6.082488 5.626583 -0.602385 O 9.383744 0.477403 7.923988 -0.602255 O 14.939174 0.525110 12.371574 -0.587262 O 1.250549 2.768338 12.321375 -0.587773 O 6.817674 2.764821 7.890252 -0.600699 O 6.853571 3.795003 5.578409 -0.598590 O 1.304150 3.834814 1.137435 -0.577465 O 0.016405 1.641283 0.751228 -1.039488 O 8.095511 4.935262 7.476652 -1.056161 O -0.010558 4.960807 12.954798 -0.713965 O 8.100222 1.617728 6.043557 -1.055221 H 3.018274 6.118915 10.797734 0.115766 H 4.976693 6.117721 9.332793 0.110142 H 5.099003 0.458824 4.077843 0.110341 H 3.172583 0.481848 2.569989 0.112734 H 13.198087 2.800983 2.706417 0.112874 H 11.250227 2.800253 4.185392 0.112324 H 11.156505 3.776159 9.409036 0.109460 H 13.082112 3.799581 10.919048 0.116163 H 13.194676 0.470104 2.702503 0.112173 H 11.245679 0.469573 4.185662 0.113487 H 11.186392 6.107370 9.432786 0.113363 H 13.113136 6.130195 10.942528 0.114043 H 3.022660 3.787770 10.801782 0.114375 H 4.982053 3.787306 9.332523 0.111667 H 5.069278 2.789770 4.055172 0.113173 H 3.141559 2.812263 2.547454 0.109017 H 8.079431 4.932608 8.338263 0.447600 H 8.074233 1.615074 5.182351 0.444981 H 0.032973 1.640885 1.615403 0.447797 Al -0.004548 0.004379 0.009311 1.690365 Al 8.109480 6.595123 6.763883 1.729862 Al -0.002599 3.283097 0.011200 1.690394 Al 8.114840 3.279846 6.753492 1.732781 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 C 3.435232 0.430956 10.487770 -0.093833 40.152038 0.48555888E+03 0.11703883E+05 10.144237 7.315305 0.082072 1.987947 0.999532 29.906321 86.296283 0.614842 0.413289 -1.069072 0.008566 0.036735 -0.011882 0.039548 0.020273 0.016418 -0.013836 -0.015595 0.007815 -0.035143 0.014168 0.020975 12.500559 14.233591 -0.791165 -7.688179 11.883760 0.711375 11.384325 -0.000094 2 C 4.564121 0.430094 9.645996 -0.094271 40.412806 0.48935073E+03 0.11819238E+05 10.189232 7.346453 0.060988 1.979245 0.999561 30.022778 86.744126 0.613155 0.413587 -1.068790 -0.015124 0.034361 0.005329 0.037918 -0.020054 0.014202 0.014722 -0.022050 0.008061 -0.034759 0.010945 0.023813 12.559294 14.369171 0.811974 -7.719980 11.946565 -0.621765 11.362145 0.000038 3 C 4.679771 6.151759 3.755869 -0.089400 40.063525 0.48362533E+03 0.11642676E+05 10.123552 7.297785 0.067467 1.983751 0.999555 29.840704 85.981130 0.616110 0.412957 -1.069561 -0.012124 -0.034731 -0.002950 0.036905 0.018140 -0.015502 0.015070 -0.022181 0.016213 -0.034940 0.012392 0.022548 12.487271 14.081276 -0.778048 7.724039 11.862266 -0.713944 11.518272 0.000111 4 C 3.569887 6.165295 2.890344 -0.089560 40.142685 0.48438169E+03 0.11667127E+05 10.142387 7.308838 0.076585 1.986211 0.999570 29.858004 86.094650 0.614879 0.413562 -1.069015 0.013125 -0.040303 0.006894 0.042943 -0.017223 -0.014968 -0.013937 -0.021862 0.011622 -0.033110 0.011714 0.021396 12.507892 14.188745 0.808288 7.717075 11.889092 0.580337 11.445839 0.000450 5 C 12.779830 3.748556 3.014492 -0.092920 40.215851 0.48608153E+03 0.11718020E+05 10.150509 7.318441 0.072531 1.984357 0.999536 29.919274 86.300529 0.614896 0.413199 -1.069278 -0.014209 0.038353 0.007555 0.041592 -0.017818 0.016057 0.015633 -0.021724 0.014770 -0.035201 0.012447 0.022754 12.515182 14.211726 0.757717 -7.718478 11.891793 -0.709454 11.442027 0.000431 6 C 11.658738 3.747694 3.865847 -0.091294 40.128919 0.48517565E+03 0.11690133E+05 10.138563 7.312939 0.070548 1.984548 0.999540 29.870016 86.121847 0.614992 0.413348 -1.069236 0.013199 0.035679 -0.005879 0.038494 0.017515 0.015746 -0.014895 -0.019906 0.014106 -0.034110 0.012628 0.021482 12.499968 14.260653 -0.820271 -7.703539 11.867529 0.613730 11.371721 0.000117 7 C 11.576386 2.834027 9.730065 -0.093800 40.413071 0.48914385E+03 0.11812820E+05 10.188354 7.343786 0.054302 1.977391 0.999534 30.021378 86.730722 0.613415 0.413461 -1.068887 0.013802 -0.034718 0.002805 0.037466 -0.018846 -0.013874 -0.016403 -0.021491 0.009780 -0.034462 0.010200 0.024262 12.568028 14.155154 0.788891 7.775951 11.939770 0.701955 11.609159 0.000036 8 C 12.685945 2.847562 10.597344 -0.092625 40.255644 0.48652597E+03 0.11733724E+05 10.165919 7.326400 0.076570 1.986041 0.999569 29.915736 86.364202 0.613861 0.413720 -1.068731 -0.009055 -0.037956 -0.012943 0.041111 0.018361 -0.015485 0.014767 -0.012989 0.001653 -0.033130 0.012799 0.020331 12.537633 14.167201 -0.822729 7.749532 11.899152 -0.617647 11.546546 -0.000090 9 C 12.777394 6.158063 3.012063 -0.094283 40.322013 0.48888392E+03 0.11802149E+05 10.168259 7.340043 0.062094 1.980654 0.999565 29.980083 86.527655 0.613943 0.413259 -1.069273 -0.014499 -0.035126 0.008260 0.038888 0.018569 0.015899 -0.015488 -0.022413 0.019135 -0.035919 0.012867 0.023052 12.523518 14.195376 -0.755088 -7.702880 11.933234 0.690545 11.441944 0.000410 10 C 11.655977 6.157333 3.865442 -0.092950 40.141463 0.48627743E+03 0.11721598E+05 10.133092 7.315957 0.080676 1.987116 0.999499 29.896696 86.175343 0.615622 0.412752 -1.069779 0.014376 -0.036751 -0.005825 0.039891 -0.020152 0.015016 0.014280 -0.021697 0.020489 -0.035940 0.013563 0.022377 12.478410 14.202256 0.821985 -7.665189 11.888918 -0.623873 11.344055 0.000097 11 C 11.592142 0.424520 9.742885 -0.098310 40.570699 0.49178030E+03 0.11892069E+05 10.212203 7.362998 0.061061 1.978753 0.999498 30.088887 86.973379 0.612703 0.413399 -1.068962 0.015888 0.038783 0.004133 0.042115 0.018814 -0.014704 0.014050 -0.020464 0.009053 -0.033728 0.011776 0.021952 12.587552 14.160599 -0.746158 7.771368 11.985319 -0.669000 11.616736 0.000031 12 C 12.702676 0.437923 10.610163 -0.088704 40.156651 0.48653555E+03 0.11732911E+05 10.149574 7.326018 0.068511 1.983963 0.999534 29.887548 86.252538 0.613991 0.413669 -1.068864 -0.007143 0.036241 -0.011367 0.038648 -0.020169 -0.014924 -0.013610 -0.013754 -0.005052 -0.033253 0.010719 0.022534 12.508427 14.128009 0.859154 7.719702 11.883715 0.647788 11.513556 -0.000087 13 C 3.438156 2.840595 10.490604 -0.090189 40.076455 0.48587088E+03 0.11712495E+05 10.132713 7.318391 0.069054 1.984501 0.999555 29.881077 86.208496 0.614661 0.413373 -1.069091 0.007480 -0.036057 -0.010791 0.038373 -0.020532 0.014867 0.013181 -0.016700 -0.000717 -0.033684 0.010915 0.022768 12.469199 14.168474 0.775942 -7.642713 11.893156 -0.679378 11.345966 -0.000096 14 C 4.567207 2.839932 9.646535 -0.095800 40.447121 0.49088227E+03 0.11864456E+05 10.192166 7.356746 0.059331 1.978351 0.999558 30.053487 86.838140 0.612929 0.413452 -1.068971 -0.015557 -0.036835 0.004451 0.040232 0.017490 0.013784 -0.016280 -0.022829 0.009869 -0.033582 0.009475 0.024107 12.547618 14.321570 -0.821148 -7.688733 11.975656 0.639684 11.345628 0.000036 15 C 4.664015 3.741722 3.743589 -0.092506 40.189009 0.48598275E+03 0.11713536E+05 10.144065 7.316107 0.073662 1.985106 0.999556 29.896959 86.192204 0.615274 0.413019 -1.069532 -0.013159 0.037773 -0.005259 0.040344 -0.017286 -0.015001 -0.014689 -0.020796 0.017039 -0.033636 0.011984 0.021652 12.501869 14.081850 0.730757 7.716186 11.902638 0.674381 11.521120 0.000059 16 C 3.552994 3.755191 2.878064 -0.086498 40.040553 0.48434830E+03 0.11664366E+05 10.121714 7.304910 0.074740 1.985753 0.999523 29.833565 85.974696 0.615601 0.413146 -1.069445 0.010376 0.034811 0.005764 0.036779 0.020632 -0.015005 0.017178 -0.021439 0.009158 -0.036865 0.011465 0.025400 12.472800 14.136310 -0.845087 7.679153 11.877625 -0.614174 11.404466 0.000485 17 C 2.855844 1.634382 10.931732 -0.028462 42.677933 0.44877576E+03 0.10535027E+05 10.573273 6.985742 -0.023517 1.991177 0.999019 27.491478 76.580797 0.639842 0.407781 -1.079923 0.036282 -0.001971 -0.030997 0.047760 0.000357 0.013505 0.002500 0.018718 0.019102 -0.013058 -0.006845 0.019904 14.462416 17.551515 -0.004675 -10.500756 11.639912 0.020508 14.195821 -0.000076 18 C 5.153092 1.634515 9.212694 -0.032790 42.982637 0.45299723E+03 0.10662064E+05 10.623545 7.018761 -0.041201 1.983292 0.998985 27.646791 77.185861 0.638122 0.407809 -1.079599 -0.042087 -0.000308 0.028798 0.050998 0.000529 0.011903 -0.000124 0.013520 0.035202 -0.012673 -0.006721 0.019394 14.507252 17.983275 -0.028079 -10.449941 11.723487 0.029312 13.814994 -0.000079 19 C 1.695444 1.632525 11.893336 0.631816 27.480390 0.25462185E+03 0.52768972E+04 8.463047 5.670245 0.115044 2.110436 0.999637 21.609428 59.800992 0.624143 0.473521 -1.022714 -0.056547 0.004448 0.048082 0.074359 -0.001828 0.088533 -0.000491 0.029158 0.087937 -0.075151 -0.029228 0.104379 11.318096 12.737499 0.060849 -7.016130 10.665725 0.077543 10.551063 0.000393 20 C 6.338993 1.628809 8.283476 0.634288 27.704580 0.25481163E+03 0.52841277E+04 8.515407 5.677443 0.052382 2.087999 0.999592 21.666747 60.064187 0.622636 0.474370 -1.021809 0.052420 -0.000381 -0.054723 0.075780 -0.000622 0.083343 0.000055 0.027539 0.112091 -0.069764 -0.032445 0.102209 11.379656 13.062241 -0.007785 -6.913054 10.943838 -0.002346 10.132889 -0.000010 21 C 5.239829 4.941167 4.207118 -0.031409 42.816403 0.45045281E+03 0.10585196E+05 10.596129 6.999371 -0.037197 1.986018 0.999021 27.552174 76.811222 0.639082 0.407850 -1.079782 -0.040019 -0.000527 -0.028410 0.049081 -0.000390 -0.016935 -0.000569 0.016875 0.038024 -0.014870 -0.010260 0.025130 14.483606 17.427852 -0.017060 10.532432 11.694565 -0.013927 14.328401 0.000395 22 C 2.978316 4.967973 2.445707 -0.033773 42.795309 0.45148136E+03 0.10615171E+05 10.581959 7.003129 -0.026264 1.988541 0.999026 27.602960 76.968020 0.639504 0.407357 -1.080133 0.039275 -0.000454 0.025758 0.046970 -0.000137 -0.010706 0.000425 0.015829 0.042812 -0.015056 -0.005128 0.020184 14.437600 17.919018 -0.009105 10.377967 11.679079 -0.009811 13.714703 0.007243 23 C 6.388372 4.932939 5.180732 0.638619 27.517315 0.25250860E+03 0.52240959E+04 8.475928 5.650821 0.077103 2.097664 0.999506 21.576654 59.729324 0.624299 0.474218 -1.021969 0.049501 0.001916 0.057891 0.076193 0.001938 -0.085953 0.000580 0.033463 0.088111 -0.071410 -0.031336 0.102745 11.329734 12.599784 -0.078580 6.932023 10.924991 -0.028075 10.464425 -0.000037 24 C 1.791278 4.979386 1.520268 0.631002 28.022708 0.25996257E+03 0.54139054E+04 8.564313 5.726912 0.093564 2.098997 0.999591 21.747827 60.268754 0.621648 0.473109 -1.023259 -0.056048 0.000402 -0.053813 0.077701 0.000182 -0.084985 0.000414 0.024007 0.120077 -0.072309 -0.032013 0.104322 11.443742 13.249542 -0.038755 6.943969 10.976765 -0.062686 10.104919 0.000946 25 C 13.351746 4.952049 2.559734 -0.028083 42.705886 0.45070798E+03 0.10593333E+05 10.573626 7.000954 -0.034474 1.986439 0.999052 27.565004 76.869940 0.639026 0.407803 -1.079747 -0.040491 0.001735 0.026613 0.048484 -0.000605 0.011093 -0.000952 0.016762 0.029017 -0.013259 -0.004898 0.018157 14.425190 17.441054 -0.008443 -10.449487 11.669105 -0.007420 14.165411 0.007380 26 C 11.070742 4.952049 4.301983 -0.027541 42.744623 0.45043330E+03 0.10584932E+05 10.588916 7.002004 -0.040121 1.985237 0.999047 27.529654 76.756466 0.638562 0.408174 -1.079536 0.039836 0.001790 -0.026348 0.047794 -0.002112 0.013982 -0.001447 0.012841 0.040580 -0.013571 -0.008783 0.022354 14.461961 17.919449 0.025622 -10.425652 11.668580 -0.026397 13.797854 0.000333 27 C 14.504999 4.950257 1.589629 0.631783 27.970973 0.25958956E+03 0.54041899E+04 8.554502 5.723176 0.092373 2.098839 0.999628 21.731341 60.211966 0.621791 0.473171 -1.023227 0.052122 -0.002830 -0.060791 0.080126 0.001013 0.086599 0.001666 0.029666 0.093740 -0.072841 -0.030482 0.103324 11.428952 12.806469 -0.059317 -6.996534 10.988117 -0.064920 10.492271 0.000856 28 C 9.885977 4.946343 5.233629 0.636765 27.556399 0.25385758E+03 0.52587483E+04 8.484145 5.665982 0.074283 2.096523 0.999547 21.612965 59.858697 0.623480 0.474233 -1.022011 -0.053344 0.001267 0.056646 0.077820 -0.002176 0.084149 0.000422 0.023945 0.112093 -0.071755 -0.030567 0.102322 11.331478 13.013505 0.003685 -6.871205 10.893077 0.005059 10.087853 -0.000036 29 C 11.013729 1.623302 9.279895 -0.035120 43.090498 0.45399763E+03 0.10690432E+05 10.637848 7.023991 -0.040249 1.983444 0.999009 27.671285 77.246368 0.638291 0.407517 -1.079900 0.041381 -0.000451 0.031074 0.051751 0.001214 -0.012697 0.000229 0.014168 0.034663 -0.013089 -0.007040 0.020130 14.544017 17.582725 0.009408 10.571099 11.730102 0.005657 14.319224 -0.000069 30 C 13.276541 1.650572 11.046164 -0.030573 42.816360 0.45017617E+03 0.10575226E+05 10.594216 6.994695 -0.016420 1.992898 0.999047 27.516669 76.655970 0.639753 0.407555 -1.080165 -0.036842 0.000809 -0.031047 0.048186 -0.000095 -0.014121 -0.000510 0.015061 0.028346 -0.012297 -0.008339 0.020637 14.511974 17.888648 0.001386 10.520419 11.641297 0.001623 14.005978 -0.000075 31 C 9.854628 1.615870 8.316672 0.642780 27.509909 0.25260611E+03 0.52277584E+04 8.482019 5.656578 0.069750 2.095151 0.999562 21.577746 59.784348 0.623074 0.475002 -1.021325 -0.052159 0.002300 -0.056055 0.076603 -0.001946 -0.085194 0.000134 0.026028 0.091813 -0.072654 -0.028285 0.100939 11.334383 12.701008 0.074854 6.929611 10.906733 0.024421 10.395410 -0.000010 32 C 14.458544 1.661653 11.983073 0.636608 27.432705 0.25393422E+03 0.52598835E+04 8.458804 5.665835 0.125179 2.113877 0.999589 21.581783 59.738249 0.623754 0.474065 -1.022267 0.059154 -0.000029 0.044667 0.074124 -0.000462 -0.086564 -0.000167 0.019203 0.102567 -0.075694 -0.026692 0.102386 11.319364 13.029209 0.043158 6.961015 10.676584 0.048055 10.252299 0.000435 33 O 1.216926 0.491934 12.279813 -0.583833 41.887321 0.54750566E+03 0.13208049E+05 9.665493 7.204926 0.148987 2.106923 0.998290 27.298545 71.638780 0.714092 0.355551 -1.142931 0.035911 0.028698 -0.040740 0.061425 0.027741 0.069747 -0.022391 -0.048694 -0.010424 -0.094010 0.036570 0.057440 12.292533 12.034165 5.136463 -5.277908 14.322625 -4.930414 10.520808 0.012573 34 O 6.814426 0.488682 7.898619 -0.599696 43.035541 0.55964581E+03 0.13560578E+05 9.812008 7.259554 0.187262 2.116523 0.998235 27.402637 71.818343 0.715819 0.353133 -1.146112 -0.045428 0.039236 0.020818 0.063534 -0.028624 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11.241060 0.478015 1.195866 -0.727220 0.017825 -0.043381 0.015377 0.049357 -0.005683 0.008234 -0.004430 -0.021343 -0.026438 -0.015875 -0.002204 0.018078 2.181503 1.919401 -0.385177 0.342419 2.814163 -0.308149 1.810946 0.000062 68 H 3.141559 2.812263 2.547454 0.109017 1.522738 0.11829032E+02 0.12694162E+03 2.103350 1.940245 -1.282727 2.235141 0.996273 3.971344 11.296580 0.478251 1.193425 -0.727750 -0.018601 -0.045160 -0.017086 0.051743 0.005627 0.008865 0.005117 -0.020938 -0.025817 -0.016336 -0.001904 0.018240 2.188649 1.941836 0.385036 0.355749 2.798672 0.327160 1.825440 0.000163 69 H 8.079431 4.932608 8.338263 0.447600 0.453409 0.28312231E+01 0.22147353E+02 1.131501 1.115661 -1.246506 2.504517 0.999887 2.112324 5.870919 0.474937 1.648626 -0.644115 -0.000494 0.000002 0.028483 0.028487 0.000062 -0.000217 -0.000054 -0.001173 0.049862 -0.008902 -0.007721 0.016623 1.150376 1.054968 0.000834 -0.004387 1.171002 -0.001168 1.225160 -0.000002 70 H 8.074233 1.615074 5.182351 0.444981 0.458701 0.28744522E+01 0.22576496E+02 1.140896 1.124503 -1.249124 2.500751 0.999915 2.132781 5.944604 0.472724 1.649670 -0.643852 -0.000877 -0.000240 -0.028711 0.028726 0.000163 -0.000168 0.000196 -0.001366 0.048628 -0.008808 -0.007404 0.016212 1.160550 1.063428 -0.000727 0.010476 1.183253 0.001125 1.234969 -0.000002 71 H 0.032973 1.640885 1.615403 0.447797 0.454971 0.28488845E+01 0.22320331E+02 1.135633 1.120674 -1.244647 2.507836 0.999878 2.103776 5.851853 0.472896 1.653159 -0.643669 0.000469 0.001300 0.028554 0.028587 -0.000003 0.000418 -0.000580 -0.002047 0.048505 -0.009115 -0.007075 0.016190 1.153431 1.061617 -0.002526 0.004341 1.170231 0.000713 1.228444 -0.000080 72 Al -0.004548 0.004379 0.009311 1.690365 44.129192 0.46801323E+03 0.11513047E+05 13.504030 9.052578 -0.522332 1.795148 0.999390 28.274504 90.779466 0.379189 0.656625 -0.924488 -0.001675 0.011911 0.000307 0.012032 0.001160 -0.000958 0.041468 0.031508 0.016756 -0.049704 0.012997 0.036707 19.393896 16.677835 -0.133287 -0.010867 27.068615 -6.002347 14.435238 -0.003228 73 Al 8.109480 6.595123 6.763883 1.729862 38.905893 0.41967754E+03 0.10072141E+05 12.901892 8.857919 -0.559145 1.794717 0.999317 27.405146 87.636712 0.364016 0.701098 -0.907144 -0.000604 -0.000493 -0.001280 0.001499 0.000200 0.000751 -0.036715 -0.007540 0.004412 -0.034486 -0.004493 0.038979 18.202286 16.137407 -0.102361 0.033502 24.627164 4.905832 13.842286 -0.000007 74 Al -0.002599 3.283097 0.011200 1.690394 44.197030 0.46860727E+03 0.11529626E+05 13.505920 9.050840 -0.511654 1.798299 0.999340 28.253176 90.675293 0.379752 0.655541 -0.925006 0.001760 -0.012817 0.001918 0.013079 -0.000385 -0.000002 -0.040839 0.028635 0.010234 -0.048286 0.012611 0.035675 19.402586 16.690625 0.089060 -0.033797 27.075890 6.028360 14.441243 -0.003198 75 Al 8.114840 3.279846 6.753492 1.732781 38.658996 0.41673651E+03 0.99824248E+04 12.846948 8.825012 -0.552910 1.798244 0.999267 27.272055 87.083074 0.364864 0.700810 -0.907380 0.000413 0.000401 -0.000254 0.000629 -0.001495 -0.000129 0.037110 -0.007746 0.002692 -0.035000 -0.004324 0.039324 18.119207 16.068320 0.097201 0.037946 24.506159 -4.877634 13.783143 -0.000007 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.999728 The total net atomic charge of the unit cell is 0.000001 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= 119500 The rms potential error without charges in kcal/mol is= 2.59466 The rms potential error with partial charges in kcal/mol is= 0.72915 The RRMSE value at monopole order= 0.28102 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.71748 The RRMSE value at monopole order with cloud penetration is= 0.27652 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.41524 The RRMSE value at dipole order= 0.16004 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.40021 The RRMSE value at dipole order with cloud penetration= 0.15424 ****************************************************** 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.