54 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 9.025000 0.000000 0.000000 }, { -4.512500 7.815879 0.000000 }, { 0.000000 0.000000 11.343000 }] In 4.512500 0.000000 7.562038 1.465480 In 2.256250 3.907939 0.000000 1.465593 In -2.256250 3.907939 3.780962 1.465462 C 6.169264 1.648760 5.671500 0.495007 C 4.831759 2.420969 5.671500 0.498023 C 2.855736 1.648760 9.452462 0.493164 C 4.193241 2.420969 9.452462 0.502785 C 4.512500 4.518360 1.890538 0.493162 C 4.512500 2.973942 1.890538 0.502782 C -1.656764 6.167119 5.671500 0.495007 C -0.319259 5.394910 5.671500 0.498024 C 1.656764 6.167119 9.452462 0.493164 C 0.319259 5.394910 9.452462 0.502785 C -0.000000 3.297519 1.890538 0.493162 C 0.000000 4.841937 1.890538 0.502782 O 6.250264 0.615110 6.367960 -0.546107 O 3.902410 1.886753 6.299902 -0.536201 O 1.920069 2.095437 10.148922 -0.544735 O 4.195271 3.492916 10.080864 -0.538503 O 5.367168 5.105332 2.586998 -0.546216 O 5.439819 2.436209 2.518940 -0.538375 O -1.737764 7.200769 6.367960 -0.546107 O 0.610090 5.929126 6.299902 -0.536201 O 2.592431 5.720442 10.148922 -0.544735 O 0.317229 4.322963 10.080864 -0.538502 O -0.854667 2.710547 2.586998 -0.546215 O -0.927319 5.379670 2.518940 -0.538375 O 1.737764 7.200769 8.756002 -0.546219 O -0.610090 5.929126 8.824060 -0.538383 O -2.592431 5.720442 4.975040 -0.546103 O -0.317229 4.322963 5.043098 -0.536206 O 0.854668 2.710547 1.194078 -0.544723 O 0.927319 5.379670 1.262136 -0.538498 O 2.774736 0.615110 8.756002 -0.546218 O 5.122590 1.886753 8.824060 -0.538382 O 7.104931 2.095437 4.975040 -0.546102 O 4.829729 3.492916 5.043098 -0.536205 O 3.657832 5.105332 1.194078 -0.544722 O 3.585181 2.436209 1.262136 -0.538497 H 3.697994 7.597816 0.596642 0.389594 H 0.814506 0.218063 0.596642 0.389594 H 4.730905 7.001464 10.746358 0.389597 H -0.218405 0.814415 10.746358 0.389597 H 0.218405 0.814415 4.377604 0.389209 H 4.294095 7.001464 4.377604 0.389210 H 8.210494 0.218063 3.184320 0.390573 H -3.697994 7.597816 3.184320 0.390573 H -3.916399 7.219527 8.158680 0.390576 H 8.428899 0.596352 8.158680 0.390576 H 0.596101 0.596352 6.965396 0.389209 H 3.916399 7.219527 6.965396 0.389209 N 0.000000 0.000000 0.000000 -0.680862 N 0.000000 0.000000 3.780962 -0.681253 N 0.000000 0.000000 7.562038 -0.681254 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 In 4.512500 0.000000 7.562038 1.465480 152.807919 0.35496754E+04 0.12799686E+06 19.356593 16.400456 0.974479 2.044671 0.994490 71.928581 186.404902 0.597779 0.284154 -1.290465 -0.000000 -0.000000 0.000865 0.000865 0.000182 -0.000000 0.000000 0.135252 -0.090085 -0.052612 -0.030028 0.082641 22.438670 16.661301 -0.001616 -0.000001 25.825314 -0.000000 24.829394 -0.000009 2 In 2.256250 3.907939 0.000000 1.465593 152.732427 0.35478659E+04 0.12790105E+06 19.334474 16.383387 0.966425 2.043542 0.994443 71.889865 186.214486 0.598863 0.283708 -1.291116 0.000000 0.000000 -0.000012 0.000012 0.057273 -0.000000 0.000000 -0.066111 -0.091140 -0.050937 -0.030380 0.081317 22.411377 23.509018 -3.964729 -0.000004 18.931042 0.000004 24.794073 -0.000007 3 In -2.256250 3.907939 3.780962 1.465462 152.808727 0.35496987E+04 0.12799791E+06 19.356659 16.400508 0.974532 2.044683 0.994490 71.928876 186.405811 0.597779 0.284154 -1.290465 -0.000000 -0.000000 -0.000855 0.000855 -0.058479 -0.000000 -0.000000 -0.067927 -0.090086 -0.052612 -0.030029 0.082640 22.438750 23.535787 3.967354 0.000001 18.950981 -0.000005 24.829481 -0.000008 4 C 6.169264 1.648760 5.671500 0.495007 24.041314 0.26504455E+03 0.55495334E+04 7.488433 5.691984 0.209827 2.116026 0.999503 22.956890 63.904034 0.638159 0.458395 -1.030814 0.106697 -0.061601 0.000003 0.123203 0.062255 0.059445 0.102964 -0.071890 0.224794 -0.109353 -0.065929 0.175282 8.564901 8.480180 0.535856 -2.331594 9.098932 -4.038438 8.115589 0.000003 5 C 4.831759 2.420969 5.671500 0.498023 23.666226 0.26698239E+03 0.55995880E+04 7.434049 5.737512 0.089826 2.082982 0.999231 22.889739 63.744704 0.631592 0.462377 -1.028718 -0.112467 0.064933 -0.000003 0.129866 0.027819 0.057070 0.098852 -0.032125 0.251432 -0.086349 -0.074029 0.160378 8.373089 8.171981 0.994763 -2.254489 9.320635 -3.904889 7.626650 0.000011 6 C 2.855736 1.648760 9.452462 0.493164 24.073313 0.26545027E+03 0.55601969E+04 7.494658 5.696159 0.210895 2.116431 0.999494 22.976585 63.972936 0.637950 0.458366 -1.030823 -0.107096 -0.062883 -0.001407 0.124201 -0.061576 0.059564 -0.102257 -0.071958 0.230929 -0.109812 -0.065471 0.175283 8.572466 8.488186 -0.536926 -2.334863 9.106898 4.042216 8.122313 0.000003 7 C 4.193241 2.420969 9.452462 0.502785 23.596250 0.26604859E+03 0.55751364E+04 7.420446 5.727947 0.090279 2.084320 0.999332 22.846033 63.595952 0.632038 0.462454 -1.028672 0.112982 0.065212 0.000788 0.130453 -0.028395 0.056397 -0.097715 -0.033375 0.249204 -0.084546 -0.074465 0.159011 8.357176 8.157374 -0.991604 -2.248791 9.303345 3.895502 7.610810 0.000011 8 C 4.512500 4.518360 1.890538 0.493162 24.073389 0.26545113E+03 0.55602200E+04 7.494683 5.696176 0.210868 2.116424 0.999494 22.976595 63.973021 0.637948 0.458367 -1.030822 0.000912 0.124186 0.001404 0.124197 0.000369 -0.118334 0.000455 0.142630 0.230919 -0.109809 -0.065467 0.175276 8.572497 9.417254 -0.000557 4.668116 8.177898 -0.000946 8.122339 0.000003 9 C 4.512500 2.973942 1.890538 0.502782 23.596360 0.26605020E+03 0.55751836E+04 7.420496 5.727982 0.090156 2.084282 0.999332 22.846119 63.596456 0.632033 0.462457 -1.028669 0.000016 -0.130447 -0.000786 0.130450 0.000252 -0.112816 -0.000014 0.065866 0.249195 -0.084542 -0.074462 0.159004 8.357235 9.875674 0.000423 4.498034 7.585166 0.000245 7.610864 0.000011 10 C -1.656764 6.167119 5.671500 0.495007 24.041318 0.26504461E+03 0.55495350E+04 7.488434 5.691984 0.209828 2.116026 0.999503 22.956893 63.904044 0.638159 0.458395 -1.030814 -0.106697 0.061601 0.000003 0.123203 0.062255 -0.059445 -0.102964 -0.071890 0.224794 -0.109353 -0.065929 0.175282 8.564901 8.480181 0.535856 2.331594 9.098933 4.038438 8.115590 0.000003 11 C -0.319259 5.394910 5.671500 0.498024 23.666228 0.26698241E+03 0.55995885E+04 7.434049 5.737512 0.089826 2.082981 0.999231 22.889741 63.744710 0.631592 0.462377 -1.028718 0.112467 -0.064933 -0.000003 0.129866 0.027819 -0.057070 -0.098852 -0.032125 0.251431 -0.086349 -0.074029 0.160378 8.373089 8.171980 0.994763 2.254489 9.320635 3.904889 7.626650 0.000011 12 C 1.656764 6.167119 9.452462 0.493164 24.073311 0.26545025E+03 0.55601964E+04 7.494657 5.696159 0.210895 2.116431 0.999494 22.976584 63.972935 0.637950 0.458366 -1.030823 0.107096 0.062883 -0.001407 0.124201 -0.061576 -0.059564 0.102257 -0.071958 0.230929 -0.109812 -0.065471 0.175283 8.572465 8.488187 -0.536926 2.334863 9.106898 -4.042216 8.122312 0.000003 13 C 0.319259 5.394910 9.452462 0.502785 23.596251 0.26604860E+03 0.55751366E+04 7.420447 5.727947 0.090279 2.084320 0.999332 22.846033 63.595953 0.632038 0.462454 -1.028672 -0.112982 -0.065212 0.000788 0.130454 -0.028395 -0.056397 0.097715 -0.033375 0.249204 -0.084546 -0.074465 0.159011 8.357177 8.157374 -0.991604 2.248791 9.303346 -3.895502 7.610810 0.000011 14 C -0.000000 3.297519 1.890538 0.493162 24.073383 0.26545099E+03 0.55602165E+04 7.494681 5.696174 0.210868 2.116424 0.999494 22.976596 63.973023 0.637948 0.458367 -1.030822 -0.000912 -0.124186 0.001404 0.124197 0.000369 0.118334 -0.000455 0.142630 0.230919 -0.109809 -0.065467 0.175276 8.572495 9.417250 -0.000556 -4.668116 8.177897 0.000944 8.122339 0.000003 15 C 0.000000 4.841937 1.890538 0.502782 23.596357 0.26605018E+03 0.55751829E+04 7.420496 5.727982 0.090156 2.084282 0.999332 22.846118 63.596452 0.632033 0.462457 -1.028669 -0.000016 0.130447 -0.000786 0.130450 0.000252 0.112816 0.000013 0.065866 0.249195 -0.084542 -0.074462 0.159004 8.357234 9.875673 0.000423 -4.498033 7.585167 -0.000245 7.610863 0.000012 16 O 6.250264 0.615110 6.367960 -0.546107 40.985333 0.57691846E+03 0.14108274E+05 9.446631 7.476215 0.221488 2.115785 0.998230 27.748094 73.441418 0.689392 0.363313 -1.136181 -0.011048 0.037342 -0.022957 0.045205 0.059434 0.017961 -0.011666 -0.138615 0.192681 -0.125714 0.056912 0.068802 10.945350 7.938292 1.135054 -1.545862 13.661999 -6.271103 11.235758 -0.000005 17 O 3.902410 1.886753 6.299902 -0.536201 34.858502 0.51311645E+03 0.12189843E+05 8.440779 7.016655 0.335043 2.150205 0.998755 27.470642 71.741317 0.716553 0.359812 -1.138548 0.015817 0.048237 -0.029676 0.058801 0.080416 -0.017090 0.007979 -0.065419 0.172459 -0.117542 0.055784 0.061758 9.400128 9.691145 3.035830 -3.460335 9.123150 -3.420531 9.386090 -0.000002 18 O 1.920069 2.095437 10.148922 -0.544735 40.961341 0.57648392E+03 0.14094874E+05 9.442740 7.473208 0.223126 2.116190 0.998234 27.738113 73.405754 0.689563 0.363294 -1.136205 0.039278 -0.009103 -0.023780 0.046810 -0.090173 -0.020109 -0.009852 -0.032484 0.191313 -0.126004 0.056776 0.069228 10.940793 11.244654 -3.043740 -4.656689 10.348535 4.470556 11.229189 -0.000006 19 O 4.195271 3.492916 10.080864 -0.538503 34.923136 0.51434356E+03 0.12226433E+05 8.451686 7.025561 0.328790 2.148051 0.998770 27.496028 71.832129 0.716011 0.359865 -1.138492 0.034253 -0.035721 -0.028681 0.057200 -0.068817 0.015381 0.010220 -0.104600 0.174091 -0.117364 0.056052 0.061312 9.412573 6.644999 -1.273986 -1.234111 12.195453 4.713860 9.397266 -0.000001 20 O 5.367168 5.105332 2.586998 -0.546216 41.009162 0.57728792E+03 0.14120555E+05 9.453171 7.481085 0.220585 2.115523 0.998183 27.749311 73.469836 0.688777 0.363553 -1.135913 -0.026423 -0.028078 -0.023631 0.045221 0.029851 0.001314 0.021987 0.171625 0.193627 -0.125552 0.056308 0.069243 10.953182 13.225362 1.910721 6.209227 8.390676 1.796324 11.243508 -0.000005 21 O 5.439819 2.436209 2.518940 -0.538375 34.897448 0.51389246E+03 0.12212694E+05 8.446144 7.021349 0.323991 2.146638 0.998702 27.490858 71.803308 0.716418 0.359749 -1.138615 -0.048275 -0.011922 -0.028261 0.057196 -0.010819 0.000559 -0.017756 0.171286 0.172289 -0.116834 0.056567 0.060267 9.406053 11.902392 -1.764414 4.695272 6.924521 -1.286760 9.391246 -0.000002 22 O -1.737764 7.200769 6.367960 -0.546107 40.985310 0.57691808E+03 0.14108263E+05 9.446627 7.476212 0.221489 2.115785 0.998230 27.748086 73.441388 0.689392 0.363312 -1.136181 0.011048 -0.037342 -0.022957 0.045205 0.059434 -0.017961 0.011666 -0.138615 0.192681 -0.125714 0.056912 0.068802 10.945345 7.938289 1.135053 1.545861 13.661994 6.271100 11.235753 -0.000005 23 O 0.610090 5.929126 6.299902 -0.536201 34.858502 0.51311644E+03 0.12189843E+05 8.440779 7.016655 0.335044 2.150205 0.998755 27.470641 71.741315 0.716553 0.359812 -1.138548 -0.015817 -0.048237 -0.029676 0.058801 0.080416 0.017090 -0.007979 -0.065419 0.172459 -0.117542 0.055784 0.061758 9.400129 9.691145 3.035831 3.460336 9.123150 3.420531 9.386090 -0.000002 24 O 2.592431 5.720442 10.148922 -0.544735 40.961326 0.57648370E+03 0.14094866E+05 9.442738 7.473206 0.223127 2.116191 0.998234 27.738108 73.405731 0.689563 0.363294 -1.136205 -0.039278 0.009103 -0.023780 0.046810 -0.090173 0.020109 0.009852 -0.032484 0.191313 -0.126004 0.056776 0.069228 10.940789 11.244651 -3.043739 4.656687 10.348531 -4.470553 11.229184 -0.000006 25 O 0.317229 4.322963 10.080864 -0.538502 34.923116 0.51434319E+03 0.12226421E+05 8.451682 7.025557 0.328792 2.148052 0.998770 27.496022 71.832100 0.716011 0.359865 -1.138493 -0.034253 0.035721 -0.028681 0.057200 -0.068817 -0.015381 -0.010220 -0.104600 0.174090 -0.117364 0.056052 0.061312 9.412568 6.644996 -1.273986 1.234110 12.195448 -4.713858 9.397261 -0.000001 26 O -0.854667 2.710547 2.586998 -0.546215 41.009136 0.57728730E+03 0.14120536E+05 9.453166 7.481081 0.220586 2.115524 0.998183 27.749306 73.469812 0.688778 0.363553 -1.135913 0.026423 0.028078 -0.023631 0.045221 0.029851 -0.001314 -0.021987 0.171625 0.193627 -0.125552 0.056308 0.069243 10.953177 13.225351 1.910721 -6.209225 8.390673 -1.796326 11.243506 -0.000005 27 O -0.927319 5.379670 2.518940 -0.538375 34.897440 0.51389232E+03 0.12212690E+05 8.446142 7.021348 0.323992 2.146639 0.998702 27.490856 71.803297 0.716418 0.359749 -1.138615 0.048275 0.011922 -0.028261 0.057196 -0.010819 -0.000559 0.017756 0.171286 0.172289 -0.116834 0.056567 0.060267 9.406051 11.902391 -1.764414 -4.695270 6.924520 1.286760 9.391243 -0.000002 28 O 1.737764 7.200769 8.756002 -0.546219 41.009159 0.57728742E+03 0.14120537E+05 9.453166 7.481077 0.220643 2.115543 0.998183 27.749315 73.469797 0.688778 0.363553 -1.135914 -0.011106 -0.036919 0.023633 0.045220 -0.059397 -0.018387 -0.012128 -0.137543 0.193633 -0.125568 0.056323 0.069245 10.953180 7.944608 -1.138125 1.548957 13.671415 -6.275517 11.243517 -0.000005 29 O -0.610090 5.929126 8.824060 -0.538383 34.897343 0.51389048E+03 0.12212632E+05 8.446116 7.021329 0.324055 2.146660 0.998702 27.490855 71.803193 0.716421 0.359749 -1.138616 0.013815 -0.047767 0.028261 0.057195 -0.079587 0.015657 0.008395 -0.066927 0.172305 -0.116849 0.056577 0.060272 9.406019 9.696983 -3.037677 3.461987 9.129862 -3.422827 9.391212 -0.000001 30 O -2.592431 5.720442 4.975040 -0.546103 40.985293 0.57691771E+03 0.14108254E+05 9.446635 7.476218 0.221480 2.115783 0.998231 27.748055 73.441358 0.689391 0.363313 -1.136180 0.037866 0.009102 0.022957 0.045208 0.089733 0.019086 -0.009728 -0.033665 0.192684 -0.125713 0.056913 0.068800 10.945355 11.248091 3.045966 4.658005 10.352209 4.474311 11.235765 -0.000005 31 O -0.317229 4.322963 5.043098 -0.536206 34.858333 0.51311327E+03 0.12189743E+05 8.440726 7.016611 0.334983 2.150184 0.998754 27.470685 71.741243 0.716559 0.359810 -1.138550 0.033867 0.037816 0.029675 0.058801 0.068526 -0.015448 0.010810 -0.106601 0.172466 -0.117542 0.055780 0.061762 9.400068 6.635999 1.271957 1.232089 12.178175 4.706972 9.386030 -0.000002 32 O 0.854668 2.710547 1.194078 -0.544723 40.960306 0.57646621E+03 0.14094318E+05 9.442547 7.473062 0.223063 2.116173 0.998233 27.737801 73.404369 0.689575 0.363291 -1.136208 -0.027524 0.029462 0.023777 0.046807 -0.031025 -0.001524 0.022340 0.172404 0.191307 -0.125994 0.056767 0.069227 10.940562 13.208237 -1.909876 -6.199809 8.384498 1.797507 11.228950 -0.000005 33 O 0.927319 5.379670 1.262136 -0.538498 34.923418 0.51434868E+03 0.12226589E+05 8.451749 7.025608 0.328722 2.148028 0.998770 27.496075 71.832446 0.716006 0.359867 -1.138491 -0.048065 0.011805 0.028680 0.057203 0.010877 -0.001161 -0.018434 0.171474 0.174069 -0.117351 0.056045 0.061306 9.412648 11.911237 1.766439 -4.699428 6.929358 -1.288169 9.397347 -0.000002 34 O 2.774736 0.615110 8.756002 -0.546218 41.009147 0.57728718E+03 0.14120530E+05 9.453164 7.481076 0.220643 2.115543 0.998183 27.749310 73.469778 0.688778 0.363553 -1.135914 0.011106 0.036919 0.023633 0.045220 -0.059397 0.018387 0.012128 -0.137543 0.193633 -0.125568 0.056323 0.069245 10.953178 7.944606 -1.138125 -1.548957 13.671412 6.275516 11.243515 -0.000005 35 O 5.122590 1.886753 8.824060 -0.538382 34.897327 0.51389019E+03 0.12212623E+05 8.446113 7.021326 0.324058 2.146660 0.998702 27.490850 71.803171 0.716421 0.359749 -1.138616 -0.013815 0.047767 0.028261 0.057194 -0.079587 -0.015657 -0.008395 -0.066927 0.172305 -0.116849 0.056577 0.060272 9.406016 9.696980 -3.037676 -3.461986 9.129859 3.422826 9.391209 -0.000002 36 O 7.104931 2.095437 4.975040 -0.546102 40.985281 0.57691746E+03 0.14108246E+05 9.446633 7.476215 0.221481 2.115783 0.998231 27.748051 73.441340 0.689391 0.363313 -1.136180 -0.037866 -0.009102 0.022957 0.045208 0.089733 -0.019086 0.009728 -0.033665 0.192683 -0.125713 0.056913 0.068800 10.945352 11.248087 3.045965 -4.658004 10.352207 -4.474311 11.235762 -0.000005 37 O 4.829729 3.492916 5.043098 -0.536205 34.858303 0.51311276E+03 0.12189727E+05 8.440720 7.016607 0.334985 2.150184 0.998754 27.470676 71.741204 0.716559 0.359810 -1.138550 -0.033867 -0.037816 0.029675 0.058801 0.068526 0.015448 -0.010810 -0.106601 0.172466 -0.117542 0.055780 0.061762 9.400061 6.635994 1.271956 -1.232088 12.178166 -4.706968 9.386023 -0.000002 38 O 3.657832 5.105332 1.194078 -0.544722 40.960290 0.57646604E+03 0.14094313E+05 9.442544 7.473060 0.223064 2.116173 0.998233 27.737798 73.404353 0.689575 0.363291 -1.136208 0.027524 -0.029462 0.023776 0.046807 -0.031025 0.001524 -0.022340 0.172404 0.191307 -0.125994 0.056767 0.069227 10.940557 13.208231 -1.909876 6.199804 8.384497 -1.797507 11.228944 -0.000005 39 O 3.585181 2.436209 1.262136 -0.538497 34.923398 0.51434829E+03 0.12226578E+05 8.451745 7.025605 0.328722 2.148028 0.998770 27.496069 71.832418 0.716007 0.359866 -1.138491 0.048065 -0.011805 0.028680 0.057203 0.010877 0.001161 0.018434 0.171475 0.174069 -0.117351 0.056045 0.061306 9.412643 11.911232 1.766438 4.699427 6.929354 1.288169 9.397343 -0.000002 40 H 3.697994 7.597816 0.596642 0.389594 0.657629 0.45169053E+01 0.39544525E+02 1.428683 1.388305 -1.535406 2.315979 0.997302 2.572674 7.461688 0.437221 1.600147 -0.651663 -0.025662 -0.000198 0.009360 0.027316 -0.002682 -0.008640 0.000454 0.025450 -0.011071 -0.011202 -0.007051 0.018253 1.439176 1.558999 0.162566 -0.287172 1.284888 -0.100489 1.473640 -0.000004 41 H 0.814506 0.218063 0.596642 0.389594 0.657629 0.45169015E+01 0.39544485E+02 1.428683 1.388304 -1.535405 2.315979 0.997302 2.572673 7.461686 0.437221 1.600148 -0.651663 0.025662 0.000198 0.009360 0.027316 -0.002682 0.008640 -0.000454 0.025450 -0.011071 -0.011202 -0.007051 0.018253 1.439176 1.558999 0.162566 0.287172 1.284888 0.100489 1.473640 -0.000004 42 H 4.730905 7.001464 10.746358 0.389597 0.657630 0.45169202E+01 0.39544801E+02 1.428700 1.388321 -1.535513 2.315930 0.997300 2.572692 7.461824 0.437211 1.600178 -0.651658 0.012660 -0.022324 -0.009359 0.027317 -0.012362 -0.004714 0.007255 -0.008080 -0.011073 -0.011202 -0.007052 0.018254 1.439193 1.212643 -0.037411 -0.056560 1.631279 0.298948 1.473657 -0.000004 43 H -0.218405 0.814415 10.746358 0.389597 0.657629 0.45169177E+01 0.39544776E+02 1.428700 1.388321 -1.535513 2.315931 0.997300 2.572691 7.461822 0.437210 1.600179 -0.651658 -0.012660 0.022324 -0.009359 0.027317 -0.012362 0.004714 -0.007255 -0.008080 -0.011073 -0.011202 -0.007052 0.018254 1.439193 1.212643 -0.037411 0.056560 1.631279 -0.298948 1.473657 -0.000004 44 H 0.218405 0.814415 4.377604 0.389209 0.654299 0.44851509E+01 0.39171783E+02 1.420110 1.380476 -1.506888 2.328512 0.997496 2.561503 7.404537 0.440147 1.593352 -0.652782 0.012890 0.022630 0.009486 0.027717 0.012108 0.004715 0.007186 -0.008235 -0.010185 -0.011117 -0.006827 0.017943 1.430343 1.206334 0.036936 0.055887 1.620278 0.295183 1.464417 -0.000004 45 H 4.294095 7.001464 4.377604 0.389210 0.654299 0.44851514E+01 0.39171789E+02 1.420110 1.380475 -1.506888 2.328512 0.997496 2.561503 7.404537 0.440148 1.593351 -0.652782 -0.012890 -0.022630 0.009486 0.027717 0.012108 -0.004715 -0.007186 -0.008235 -0.010185 -0.011117 -0.006827 0.017943 1.430343 1.206334 0.036936 -0.055887 1.620277 -0.295183 1.464416 -0.000004 46 H 8.210494 0.218063 3.184320 0.390573 0.649493 0.44402808E+01 0.38661188E+02 1.409943 1.370961 -1.445615 2.357595 0.997853 2.546988 7.338050 0.443170 1.587344 -0.653760 -0.025618 -0.000001 -0.009429 0.027298 0.002380 0.008656 0.000424 0.025285 -0.010746 -0.011105 -0.007006 0.018112 1.420015 1.536573 -0.158715 0.280649 1.268958 -0.098127 1.454514 -0.000004 47 H -3.697994 7.597816 3.184320 0.390573 0.649493 0.44402769E+01 0.38661149E+02 1.409943 1.370961 -1.445614 2.357596 0.997853 2.546987 7.338048 0.443170 1.587344 -0.653760 0.025618 0.000001 -0.009429 0.027298 0.002380 -0.008656 -0.000424 0.025285 -0.010746 -0.011105 -0.007006 0.018112 1.420015 1.536572 -0.158715 -0.280649 1.268958 0.098127 1.454514 -0.000004 48 H -3.916399 7.219527 8.158680 0.390576 0.649477 0.44401456E+01 0.38659768E+02 1.409928 1.370948 -1.445569 2.357627 0.997854 2.546959 7.337975 0.443168 1.587361 -0.653757 0.012808 -0.022188 0.009429 0.027299 -0.009759 0.003961 -0.007708 -0.016768 -0.010747 -0.011106 -0.007006 0.018113 1.420000 1.473297 -0.195234 0.225301 1.332204 -0.193982 1.454500 -0.000004 49 H 8.428899 0.596352 8.158680 0.390576 0.649477 0.44401460E+01 0.38659771E+02 1.409928 1.370947 -1.445568 2.357627 0.997854 2.546959 7.337974 0.443168 1.587361 -0.653757 -0.012808 0.022188 0.009429 0.027299 -0.009759 -0.003961 0.007708 -0.016768 -0.010747 -0.011106 -0.007007 0.018113 1.420000 1.473296 -0.195234 -0.225301 1.332204 0.193982 1.454500 -0.000004 50 H 0.596101 0.596352 6.965396 0.389209 0.654295 0.44851194E+01 0.39171454E+02 1.420107 1.380473 -1.506840 2.328540 0.997497 2.561497 7.404524 0.440146 1.593357 -0.652781 0.013152 0.022479 -0.009486 0.027717 0.009620 -0.003867 -0.007676 -0.016855 -0.010186 -0.011117 -0.006827 0.017944 1.430340 1.484801 0.197709 -0.227691 1.341805 -0.195990 1.464413 -0.000004 51 H 3.916399 7.219527 6.965396 0.389209 0.654296 0.44851198E+01 0.39171458E+02 1.420107 1.380473 -1.506840 2.328540 0.997497 2.561497 7.404523 0.440147 1.593357 -0.652782 -0.013152 -0.022479 -0.009486 0.027717 0.009620 0.003867 0.007676 -0.016855 -0.010186 -0.011117 -0.006827 0.017944 1.430340 1.484801 0.197709 0.227691 1.341805 0.195990 1.464413 -0.000004 52 N 0.000000 0.000000 0.000000 -0.680862 25.947535 0.45237110E+03 0.10443402E+05 6.684764 6.232731 0.590379 2.248382 0.994559 28.089103 72.994221 0.823883 0.322028 -1.167217 0.000000 0.000000 0.000004 0.000004 -0.035040 -0.000000 -0.000000 0.040452 -0.141805 -0.047268 -0.016824 0.064093 6.779339 6.250300 0.923895 0.000000 7.317143 -0.000000 6.770574 -0.000018 53 N 0.000000 0.000000 3.780962 -0.681253 25.967940 0.45312218E+03 0.10464512E+05 6.697883 6.251869 0.552428 2.237576 0.994538 28.082485 72.977207 0.819911 0.323471 -1.165976 0.000000 0.000000 0.002408 0.002408 0.035138 0.000000 -0.000000 0.036881 -0.141365 -0.047122 -0.016122 0.063243 6.790212 6.252492 -0.923577 0.000000 7.335296 -0.000000 6.782848 -0.000018 54 N 0.000000 0.000000 7.562038 -0.681254 25.968048 0.45312551E+03 0.10464612E+05 6.697919 6.251908 0.552371 2.237555 0.994537 28.082519 72.977455 0.819905 0.323473 -1.165974 0.000000 -0.000000 -0.002407 0.002407 0.001596 -0.000000 0.000000 -0.079330 -0.141376 -0.047125 -0.016134 0.063260 6.790246 7.864474 0.007089 0.000000 5.723380 -0.000000 6.782883 -0.000018 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -0.000118 The total net atomic charge of the unit cell is -0.000000 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= 2926 The rms potential error without charges in kcal/mol is= 3.57280 The rms potential error with partial charges in kcal/mol is= 0.61952 The RRMSE value at monopole order= 0.17340 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.60386 The RRMSE value at monopole order with cloud penetration is= 0.16902 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.79662 The RRMSE value at dipole order= 0.22297 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.77244 The RRMSE value at dipole order with cloud penetration= 0.21620 ****************************************************** 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.