54 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 8.939000 0.000000 0.000000 }, { -4.469500 7.741401 0.000000 }, { 0.000000 0.000000 10.893000 }] Ti -2.234750 3.870701 1.815536 1.684703 Ti 4.469500 0.000000 9.077464 1.684608 Ti 2.234750 3.870701 5.446500 1.684785 C 0.000000 4.772574 3.630964 0.503165 C 0.000000 3.258975 3.630964 0.503190 C -0.336330 5.355114 0.000000 0.503310 C -1.647145 6.111914 0.000000 0.503094 C 0.336330 5.355114 7.262036 0.503140 C 1.647145 6.111914 7.262036 0.503135 C 4.469500 2.968827 3.630964 0.503164 C 4.469500 4.482426 3.630964 0.503190 C 4.805830 2.386287 0.000000 0.503310 C 6.116645 1.629487 0.000000 0.503094 C 4.133170 2.386287 7.262036 0.503140 C 2.822355 1.629487 7.262036 0.503135 O -0.947355 5.310911 3.010281 -0.561704 O -0.877720 2.698652 2.942526 -0.586012 O 0.603561 5.906379 10.272317 -0.561847 O -1.693538 7.152203 10.204562 -0.586017 O 0.343794 4.265512 6.641244 -0.561869 O 2.571259 5.631947 6.573490 -0.586052 O 5.416855 2.430490 3.010281 -0.561704 O 5.347220 5.042749 2.942526 -0.586012 O 3.865939 1.835022 10.272317 -0.561847 O 6.163038 0.589198 10.204562 -0.586017 O 4.125706 3.475889 6.641244 -0.561869 O 1.898241 2.109454 6.573490 -0.586052 O 3.522145 2.430490 4.251756 -0.561833 O 3.591780 5.042749 4.319510 -0.586021 O 5.073061 1.835022 7.882719 -0.561723 O 2.775962 0.589198 7.950474 -0.586039 O 4.813294 3.475889 0.620683 -0.561858 O 7.040759 2.109454 0.688438 -0.586029 O 0.947355 5.310911 4.251756 -0.561834 O 0.877720 2.698652 4.319510 -0.586020 O -0.603561 5.906379 7.882719 -0.561723 O 1.693538 7.152203 7.950474 -0.586039 O -0.343794 4.265512 0.620683 -0.561858 O -2.571259 5.631947 0.688438 -0.586028 H 3.933383 7.054816 9.627124 0.399179 H 0.536117 0.686585 9.627124 0.399179 H 8.402883 0.686585 8.527912 0.399163 H -3.933383 7.054816 8.527912 0.399163 H -0.326542 0.807583 5.996161 0.399279 H 4.796042 6.933818 5.996161 0.399280 H 0.862658 0.120998 4.896839 0.399279 H 3.606842 7.620403 4.896839 0.399279 H -3.606842 7.620403 2.365088 0.399176 H 8.076342 0.120998 2.365088 0.399176 H 4.142958 6.933818 1.265876 0.399188 H 0.326542 0.807583 1.265876 0.399188 N 0.000000 0.000000 9.077464 -0.702752 N 0.000000 0.000000 5.446500 -0.703174 N 0.000000 0.000000 1.815536 -0.702758 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 Ti -2.234750 3.870701 1.815536 1.684703 66.540121 0.12352398E+04 0.35058840E+05 12.379558 10.537869 1.660247 2.444785 0.996567 39.626900 98.704081 0.640139 0.337121 -1.206545 -0.000000 0.000000 0.000016 0.000016 -0.046094 -0.000000 -0.000000 -0.052901 -0.699735 -0.233245 0.063479 0.169766 14.336481 15.200651 2.323375 -0.000002 12.516827 -0.000002 15.291965 0.824254 2 Ti 4.469500 0.000000 9.077464 1.684608 66.547270 0.12353955E+04 0.35064470E+05 12.380529 10.538601 1.660034 2.444703 0.996565 39.628613 98.711039 0.640108 0.337125 -1.206537 -0.000000 -0.000000 -0.000012 0.000012 -0.000020 -0.000000 -0.000000 0.106249 -0.699949 -0.233316 0.063534 0.169783 14.337704 11.176547 -0.000445 -0.000000 16.543393 -0.000000 15.293173 0.823958 3 Ti 2.234750 3.870701 5.446500 1.684785 66.546643 0.12353659E+04 0.35063682E+05 12.380879 10.538830 1.658635 2.444307 0.996558 39.626900 98.709222 0.640065 0.337148 -1.206508 0.000000 0.000000 -0.000008 0.000008 0.046069 0.000000 0.000000 -0.052932 -0.700101 -0.233367 0.063553 0.169814 14.338136 15.202444 -2.324026 -0.000002 12.518905 0.000002 15.293058 0.824078 4 C 0.000000 4.772574 3.630964 0.503165 23.807209 0.26919683E+03 0.56665055E+04 7.494304 5.776711 -0.030733 2.042329 0.999389 23.025648 64.566353 0.625948 0.464860 -1.025746 0.000045 0.147406 0.000050 0.147406 0.000036 -0.114050 0.000061 0.043225 0.244974 -0.093484 -0.062441 0.155925 8.461422 10.065369 -0.000113 4.608433 7.595889 -0.000038 7.723007 0.022096 5 C 0.000000 3.258975 3.630964 0.503190 24.254084 0.26000096E+03 0.54347299E+04 7.578982 5.669166 0.100241 2.080535 0.999430 23.061308 64.795702 0.632133 0.463548 -1.024744 -0.000006 -0.139068 0.000089 0.139068 0.000002 -0.117085 0.000020 0.102746 0.230546 -0.089797 -0.076468 0.166265 8.771688 9.923642 0.000109 4.969301 8.075593 0.000038 8.315830 0.040438 6 C -0.336330 5.355114 0.000000 0.503310 23.801269 0.26911409E+03 0.56643452E+04 7.493151 5.775868 -0.030299 2.042524 0.999385 23.022666 64.556226 0.625984 0.464868 -1.025739 0.127669 -0.073717 -0.000007 0.147423 0.018690 0.057006 0.098745 -0.021586 0.244910 -0.093475 -0.062401 0.155877 8.460066 8.212156 1.069076 -2.303672 9.446637 -3.990100 7.721404 0.021969 7 C -1.647145 6.111914 0.000000 0.503094 24.254799 0.26000843E+03 0.54348794E+04 7.578712 5.668968 0.101030 2.080726 0.999435 23.062313 64.796707 0.632196 0.463502 -1.024778 -0.120497 0.069563 -0.000002 0.139135 0.044496 0.058556 0.101426 -0.051380 0.230483 -0.089793 -0.076494 0.166287 8.771327 8.537472 0.800159 -2.484452 9.461403 -4.303197 8.315106 0.040278 8 C 0.336330 5.355114 7.262036 0.503140 23.807394 0.26919781E+03 0.56665422E+04 7.494329 5.776702 -0.030760 2.042314 0.999389 23.026108 64.568133 0.625950 0.464857 -1.025746 -0.127638 -0.073750 -0.000045 0.147412 -0.018706 0.057068 -0.098731 -0.021689 0.244949 -0.093466 -0.062447 0.155912 8.461472 8.213419 -1.069394 -2.304254 9.448004 3.991028 7.722994 0.021951 9 C 1.647145 6.111914 7.262036 0.503135 24.254746 0.26000883E+03 0.54349253E+04 7.579011 5.669176 0.100194 2.080508 0.999430 23.061849 64.797005 0.632146 0.463536 -1.024753 0.120446 0.069539 -0.000086 0.139079 -0.044486 0.058546 -0.101370 -0.051374 0.230493 -0.089785 -0.076449 0.166233 8.771724 8.537598 -0.800182 -2.484619 9.461807 4.303562 8.315769 0.040250 10 C 4.469500 2.968827 3.630964 0.503164 23.807207 0.26919682E+03 0.56665054E+04 7.494304 5.776711 -0.030732 2.042329 0.999389 23.025648 64.566353 0.625948 0.464860 -1.025746 -0.000045 -0.147406 0.000050 0.147406 0.000036 0.114050 -0.000061 0.043225 0.244974 -0.093484 -0.062441 0.155925 8.461421 10.065368 -0.000113 -4.608432 7.595889 0.000038 7.723007 0.022096 11 C 4.469500 4.482426 3.630964 0.503190 24.254088 0.26000098E+03 0.54347304E+04 7.578983 5.669166 0.100241 2.080535 0.999430 23.061309 64.795703 0.632133 0.463548 -1.024744 0.000006 0.139068 0.000089 0.139068 0.000002 0.117086 -0.000020 0.102746 0.230546 -0.089797 -0.076468 0.166265 8.771689 9.923643 0.000109 -4.969302 8.075593 -0.000038 8.315831 0.040440 12 C 4.805830 2.386287 0.000000 0.503310 23.801267 0.26911405E+03 0.56643443E+04 7.493151 5.775868 -0.030299 2.042524 0.999385 23.022664 64.556223 0.625984 0.464868 -1.025739 -0.127668 0.073717 -0.000007 0.147422 0.018690 -0.057006 -0.098745 -0.021586 0.244910 -0.093475 -0.062401 0.155876 8.460066 8.212156 1.069076 2.303672 9.446638 3.990100 7.721404 0.021968 13 C 6.116645 1.629487 0.000000 0.503094 24.254791 0.26000834E+03 0.54348771E+04 7.578711 5.668967 0.101030 2.080726 0.999435 23.062308 64.796691 0.632196 0.463502 -1.024778 0.120497 -0.069563 -0.000002 0.139135 0.044496 -0.058556 -0.101426 -0.051380 0.230482 -0.089793 -0.076494 0.166287 8.771325 8.537470 0.800159 2.484451 9.461401 4.303195 8.315104 0.040277 14 C 4.133170 2.386287 7.262036 0.503140 23.807394 0.26919781E+03 0.56665421E+04 7.494329 5.776702 -0.030760 2.042314 0.999389 23.026108 64.568133 0.625950 0.464857 -1.025746 0.127638 0.073750 -0.000045 0.147412 -0.018706 -0.057068 0.098731 -0.021689 0.244949 -0.093465 -0.062447 0.155912 8.461472 8.213418 -1.069394 2.304253 9.448005 -3.991028 7.722994 0.021952 15 C 2.822355 1.629487 7.262036 0.503135 24.254741 0.26000878E+03 0.54349239E+04 7.579009 5.669176 0.100195 2.080508 0.999430 23.061846 64.796993 0.632146 0.463536 -1.024753 -0.120446 -0.069539 -0.000086 0.139079 -0.044486 -0.058546 0.101370 -0.051374 0.230493 -0.089785 -0.076449 0.166233 8.771723 8.537597 -0.800181 2.484618 9.461805 -4.303561 8.315767 0.040250 16 O -0.947355 5.310911 3.010281 -0.561704 36.935364 0.55260706E+03 0.13369921E+05 8.774109 7.283201 0.306098 2.127687 0.999181 28.142566 74.103326 0.703290 0.359964 -1.138741 0.061291 0.037074 0.037537 0.080871 -0.024138 -0.007883 -0.023391 0.168681 0.175429 -0.120259 0.055326 0.064933 9.802829 12.515613 -1.817460 4.906785 7.087846 -1.313084 9.805026 0.003987 17 O -0.877720 2.698652 2.942526 -0.586012 45.451280 0.62989651E+03 0.15752589E+05 10.130796 7.818877 0.210102 2.092745 0.999082 28.723977 76.986947 0.672934 0.363958 -1.135194 0.045097 -0.003333 0.030968 0.054807 0.043807 -0.010006 0.018881 0.162836 0.223086 -0.131727 0.054126 0.077601 11.977991 14.888073 2.092281 7.131572 8.820144 1.835114 12.225757 0.007467 18 O 0.603561 5.906379 10.272317 -0.561847 36.944917 0.55277941E+03 0.13375191E+05 8.775785 7.284480 0.305620 2.127496 0.999181 28.145665 74.115591 0.703204 0.359978 -1.138725 0.001510 -0.071561 0.037520 0.080815 0.085081 -0.016357 0.018544 -0.042532 0.175509 -0.120257 0.055318 0.064939 9.804810 10.020638 3.259855 -3.591284 9.586839 -3.593847 9.806954 0.003950 19 O -1.693538 7.152203 10.204562 -0.586017 45.452743 0.62991271E+03 0.15753109E+05 10.131050 7.819039 0.209975 2.092707 0.999082 28.724114 76.987804 0.672919 0.363963 -1.135189 -0.025420 -0.037399 0.031003 0.054827 0.048635 0.021371 -0.000778 -0.157308 0.223089 -0.131752 0.054144 0.077607 11.978316 8.525350 1.581519 -1.976676 15.183679 -7.093869 12.225921 0.007432 20 O 0.343794 4.265512 6.641244 -0.561869 36.945300 0.55278998E+03 0.13375482E+05 8.775783 7.284491 0.305867 2.127579 0.999183 28.145723 74.115303 0.703214 0.359973 -1.138732 -0.062731 0.034478 0.037537 0.080827 -0.060951 0.024223 0.004852 -0.126140 0.175428 -0.120246 0.055294 0.064952 9.804817 6.872224 -1.442053 -1.316746 12.734851 4.907230 9.807375 0.003948 21 O 2.571259 5.631947 6.573490 -0.586052 45.454216 0.62994001E+03 0.15753906E+05 10.131185 7.819106 0.210183 2.092773 0.999082 28.724220 76.987463 0.672931 0.363954 -1.135200 -0.019679 0.040760 0.031045 0.054886 -0.092405 -0.011404 -0.018104 -0.005560 0.223131 -0.131734 0.054129 0.077605 11.978563 12.149378 -3.673761 -5.155367 11.559728 5.259028 12.226583 0.007415 22 O 5.416855 2.430490 3.010281 -0.561704 36.935371 0.55260722E+03 0.13369926E+05 8.774111 7.283202 0.306097 2.127687 0.999181 28.142568 74.103337 0.703290 0.359964 -1.138741 -0.061291 -0.037074 0.037537 0.080871 -0.024138 0.007883 0.023391 0.168681 0.175429 -0.120259 0.055326 0.064933 9.802830 12.515614 -1.817461 -4.906784 7.087848 1.313085 9.805027 0.003987 23 O 5.347220 5.042749 2.942526 -0.586012 45.451285 0.62989649E+03 0.15752589E+05 10.130796 7.818877 0.210102 2.092745 0.999082 28.723978 76.986948 0.672934 0.363958 -1.135194 -0.045096 0.003333 0.030968 0.054807 0.043807 0.010006 -0.018881 0.162835 0.223086 -0.131727 0.054126 0.077601 11.977992 14.888076 2.092281 -7.131574 8.820143 -1.835113 12.225758 0.007466 24 O 3.865939 1.835022 10.272317 -0.561847 36.944912 0.55277931E+03 0.13375188E+05 8.775785 7.284480 0.305619 2.127496 0.999181 28.145662 74.115582 0.703204 0.359978 -1.138725 -0.001510 0.071561 0.037520 0.080815 0.085081 0.016357 -0.018544 -0.042532 0.175510 -0.120257 0.055318 0.064939 9.804809 10.020637 3.259855 3.591284 9.586839 3.593847 9.806953 0.003951 25 O 6.163038 0.589198 10.204562 -0.586017 45.452729 0.62991249E+03 0.15753102E+05 10.131049 7.819038 0.209975 2.092707 0.999082 28.724108 76.987786 0.672919 0.363963 -1.135189 0.025420 0.037398 0.031004 0.054827 0.048635 -0.021371 0.000778 -0.157308 0.223089 -0.131752 0.054144 0.077607 11.978314 8.525348 1.581519 1.976675 15.183676 7.093868 12.225918 0.007432 26 O 4.125706 3.475889 6.641244 -0.561869 36.945301 0.55278997E+03 0.13375481E+05 8.775783 7.284491 0.305867 2.127579 0.999183 28.145723 74.115302 0.703214 0.359973 -1.138732 0.062731 -0.034478 0.037537 0.080827 -0.060951 -0.024223 -0.004852 -0.126140 0.175428 -0.120246 0.055294 0.064952 9.804817 6.872224 -1.442053 1.316746 12.734853 -4.907231 9.807375 0.003947 27 O 1.898241 2.109454 6.573490 -0.586052 45.454218 0.62994010E+03 0.15753908E+05 10.131185 7.819107 0.210182 2.092773 0.999082 28.724221 76.987466 0.672931 0.363954 -1.135200 0.019679 -0.040760 0.031045 0.054886 -0.092405 0.011404 0.018104 -0.005560 0.223131 -0.131734 0.054129 0.077605 11.978563 12.149379 -3.673761 5.155367 11.559728 -5.259026 12.226582 0.007414 28 O 3.522145 2.430490 4.251756 -0.561833 36.940070 0.55269828E+03 0.13372654E+05 8.774797 7.283754 0.306137 2.127682 0.999184 28.144289 74.108858 0.703271 0.359960 -1.138747 0.061218 -0.037110 -0.037515 0.080822 0.024151 0.007916 -0.023410 0.168617 0.175405 -0.120235 0.055284 0.064951 9.803642 12.516396 1.817368 -4.907419 7.088258 -1.313132 9.806271 0.003985 29 O 3.591780 5.042749 4.319510 -0.586021 45.452390 0.62991091E+03 0.15753004E+05 10.130973 7.818961 0.210172 2.092784 0.999082 28.723506 76.985260 0.672933 0.363957 -1.135197 0.045123 0.003335 -0.031019 0.054858 -0.043798 0.009978 0.018911 0.162839 0.223178 -0.131744 0.054125 0.077618 11.978297 14.888220 -2.092137 -7.131971 8.820186 1.835118 12.226483 0.007458 30 O 5.073061 1.835022 7.882719 -0.561723 36.939520 0.55267869E+03 0.13372136E+05 8.774917 7.283795 0.305816 2.127588 0.999181 28.143584 74.108233 0.703241 0.359976 -1.138728 0.001443 0.071616 -0.037533 0.080869 -0.085113 0.016330 0.018527 -0.042556 0.175443 -0.120271 0.055334 0.064937 9.803803 10.019701 -3.259433 3.590954 9.585788 -3.593361 9.805921 0.003947 31 O 2.775962 0.589198 7.950474 -0.586039 45.453632 0.62993319E+03 0.15753746E+05 10.131125 7.819102 0.210076 2.092721 0.999083 28.724791 76.989871 0.672924 0.363957 -1.135194 -0.025441 0.037404 -0.030981 0.054828 -0.048612 -0.021362 -0.000784 -0.157269 0.223052 -0.131716 0.054127 0.077590 11.978405 8.525521 -1.581466 1.976623 15.183679 -7.093931 12.226014 0.007429 32 O 4.813294 3.475889 0.620683 -0.561858 36.945980 0.55279908E+03 0.13375798E+05 8.775990 7.284643 0.305695 2.127517 0.999181 28.145959 74.116925 0.703191 0.359982 -1.138722 -0.062720 -0.034469 -0.037544 0.080817 0.060954 -0.024223 0.004885 -0.126103 0.175516 -0.120253 0.055314 0.064939 9.805040 6.872316 1.442110 1.316729 12.735613 4.907203 9.807193 0.003951 33 O 7.040759 2.109454 0.688438 -0.586029 45.452245 0.62990582E+03 0.15752868E+05 10.130911 7.818942 0.210058 2.092731 0.999082 28.724082 76.987134 0.672931 0.363958 -1.135194 -0.019675 -0.040713 -0.031019 0.054835 0.092440 0.011360 -0.018120 -0.005573 0.223079 -0.131757 0.054152 0.077604 11.978143 12.149320 3.673881 5.155072 11.559375 5.258685 12.225734 0.007423 34 O 0.947355 5.310911 4.251756 -0.561834 36.940081 0.55269844E+03 0.13372659E+05 8.774799 7.283755 0.306136 2.127681 0.999184 28.144292 74.108871 0.703271 0.359960 -1.138747 -0.061218 0.037110 -0.037515 0.080822 0.024151 -0.007916 0.023410 0.168617 0.175405 -0.120235 0.055284 0.064951 9.803644 12.516400 1.817368 4.907422 7.088259 1.313132 9.806274 0.003985 35 O 0.877720 2.698652 4.319510 -0.586020 45.452383 0.62991089E+03 0.15753004E+05 10.130972 7.818961 0.210172 2.092784 0.999082 28.723505 76.985256 0.672933 0.363957 -1.135197 -0.045123 -0.003335 -0.031019 0.054858 -0.043798 -0.009978 -0.018911 0.162839 0.223178 -0.131744 0.054125 0.077618 11.978294 14.888216 -2.092137 7.131968 8.820187 -1.835119 12.226480 0.007458 36 O -0.603561 5.906379 7.882719 -0.561723 36.939509 0.55267848E+03 0.13372130E+05 8.774915 7.283794 0.305818 2.127589 0.999181 28.143580 74.108217 0.703241 0.359976 -1.138728 -0.001443 -0.071617 -0.037533 0.080869 -0.085113 -0.016331 -0.018527 -0.042556 0.175443 -0.120271 0.055334 0.064937 9.803801 10.019699 -3.259432 -3.590953 9.585786 3.593360 9.805919 0.003946 37 O 1.693538 7.152203 7.950474 -0.586039 45.453643 0.62993336E+03 0.15753751E+05 10.131127 7.819103 0.210076 2.092721 0.999083 28.724795 76.989884 0.672924 0.363957 -1.135194 0.025441 -0.037404 -0.030981 0.054828 -0.048612 0.021362 0.000784 -0.157269 0.223052 -0.131716 0.054127 0.077589 11.978407 8.525522 -1.581466 -1.976624 15.183682 7.093933 12.226016 0.007429 38 O -0.343794 4.265512 0.620683 -0.561858 36.945979 0.55279909E+03 0.13375798E+05 8.775989 7.284642 0.305697 2.127518 0.999181 28.145962 74.116930 0.703191 0.359982 -1.138722 0.062720 0.034469 -0.037544 0.080817 0.060954 0.024223 -0.004885 -0.126103 0.175516 -0.120252 0.055314 0.064939 9.805039 6.872315 1.442109 -1.316729 12.735611 -4.907202 9.807192 0.003950 39 O -2.571259 5.631947 0.688438 -0.586028 45.452243 0.62990572E+03 0.15752864E+05 10.130911 7.818942 0.210058 2.092731 0.999082 28.724080 76.987131 0.672931 0.363958 -1.135194 0.019675 0.040713 -0.031019 0.054834 0.092440 -0.011360 0.018120 -0.005573 0.223079 -0.131757 0.054152 0.077604 11.978144 12.149319 3.673881 -5.155072 11.559376 -5.258687 12.225736 0.007422 40 H 3.933383 7.054816 9.627124 0.399179 0.596554 0.40198350E+01 0.34272779E+02 1.354723 1.323412 -1.398099 2.396645 0.997754 2.473237 7.140607 0.439695 1.633855 -0.646556 -0.009252 -0.028680 0.004959 0.030541 0.007929 -0.002508 -0.006279 -0.017922 -0.020672 -0.008824 -0.008476 0.017300 1.359367 1.372471 0.184944 -0.190960 1.331556 -0.186787 1.374076 0.000281 41 H 0.536117 0.686585 9.627124 0.399179 0.596554 0.40198355E+01 0.34272782E+02 1.354723 1.323412 -1.398099 2.396645 0.997754 2.473237 7.140606 0.439695 1.633854 -0.646556 0.009252 0.028680 0.004959 0.030541 0.007929 0.002508 0.006279 -0.017922 -0.020672 -0.008824 -0.008476 0.017300 1.359367 1.372471 0.184944 0.190960 1.331555 0.186787 1.374076 0.000280 42 H 8.402883 0.686585 8.527912 0.399163 0.596495 0.40192172E+01 0.34265691E+02 1.354554 1.323247 -1.398038 2.396665 0.997754 2.473014 7.139431 0.439761 1.633697 -0.646581 -0.009262 0.028693 -0.004977 0.030559 -0.007925 0.002507 -0.006271 -0.017922 -0.020683 -0.008825 -0.008470 0.017295 1.359198 1.372309 -0.184928 0.190923 1.331410 -0.186747 1.373875 0.000280 43 H -3.933383 7.054816 8.527912 0.399163 0.596495 0.40192172E+01 0.34265691E+02 1.354554 1.323247 -1.398037 2.396665 0.997754 2.473014 7.139431 0.439761 1.633697 -0.646581 0.009262 -0.028693 -0.004977 0.030559 -0.007925 -0.002507 0.006271 -0.017922 -0.020683 -0.008825 -0.008470 0.017295 1.359198 1.372309 -0.184928 -0.190923 1.331410 0.186747 1.373875 0.000280 44 H -0.326542 0.807583 5.996161 0.399279 0.596376 0.40184156E+01 0.34258299E+02 1.354554 1.323261 -1.398098 2.396733 0.997758 2.472947 7.139962 0.439671 1.634057 -0.646523 -0.020212 0.022320 0.004946 0.030515 -0.011726 -0.004175 0.005320 -0.004769 -0.020628 -0.008823 -0.008472 0.017295 1.359193 1.181493 -0.074733 -0.066265 1.522178 0.258689 1.373908 0.000276 45 H 4.796042 6.933818 5.996161 0.399280 0.596375 0.40184087E+01 0.34258229E+02 1.354554 1.323260 -1.398097 2.396734 0.997759 2.472945 7.139958 0.439671 1.634058 -0.646523 0.020212 -0.022320 0.004946 0.030515 -0.011726 0.004175 -0.005320 -0.004769 -0.020628 -0.008823 -0.008472 0.017295 1.359193 1.181492 -0.074733 0.066265 1.522178 -0.258689 1.373908 0.000276 46 H 0.862658 0.120998 4.896839 0.399279 0.596323 0.40179402E+01 0.34253158E+02 1.354470 1.323181 -1.397944 2.396810 0.997759 2.472781 7.139319 0.439686 1.634054 -0.646525 0.029438 -0.006346 -0.004947 0.030518 -0.003799 -0.006700 0.000958 0.022701 -0.020626 -0.008824 -0.008477 0.017301 1.359109 1.501626 0.110143 -0.257143 1.201873 -0.071951 1.373827 0.000273 47 H 3.606842 7.620403 4.896839 0.399279 0.596322 0.40179360E+01 0.34253117E+02 1.354470 1.323181 -1.397943 2.396810 0.997759 2.472780 7.139318 0.439686 1.634056 -0.646525 -0.029438 0.006346 -0.004947 0.030518 -0.003799 0.006700 -0.000958 0.022701 -0.020626 -0.008824 -0.008477 0.017301 1.359109 1.501626 0.110143 0.257143 1.201873 0.071951 1.373827 0.000273 48 H -3.606842 7.620403 2.365088 0.399176 0.596388 0.40182618E+01 0.34255340E+02 1.354378 1.323080 -1.397757 2.396823 0.997758 2.472673 7.138101 0.439795 1.633675 -0.646586 0.029484 0.006325 0.004981 0.030563 0.003799 0.006689 0.000965 0.022696 -0.020682 -0.008827 -0.008474 0.017301 1.359019 1.501574 -0.110147 0.257135 1.201785 -0.071955 1.373699 0.000273 49 H 8.076342 0.120998 2.365088 0.399176 0.596387 0.40182601E+01 0.34255320E+02 1.354377 1.323080 -1.397757 2.396823 0.997758 2.472673 7.138099 0.439795 1.633674 -0.646586 -0.029484 -0.006325 0.004981 0.030563 0.003799 -0.006689 -0.000965 0.022696 -0.020682 -0.008827 -0.008474 0.017301 1.359019 1.501573 -0.110147 -0.257135 1.201784 0.071955 1.373699 0.000273 50 H 4.142958 6.933818 1.265876 0.399188 0.596519 0.40195281E+01 0.34269475E+02 1.354668 1.323361 -1.398114 2.396647 0.997754 2.473126 7.140193 0.439704 1.633853 -0.646556 -0.020212 -0.022351 -0.004961 0.030541 0.011726 0.004182 0.005312 -0.004773 -0.020672 -0.008825 -0.008476 0.017301 1.359311 1.181576 0.074751 0.066278 1.522340 0.258747 1.374018 0.000277 51 H 0.326542 0.807583 1.265876 0.399188 0.596518 0.40195243E+01 0.34269438E+02 1.354668 1.323361 -1.398115 2.396647 0.997754 2.473125 7.140191 0.439704 1.633854 -0.646556 0.020212 0.022351 -0.004961 0.030541 0.011726 -0.004182 -0.005312 -0.004773 -0.020672 -0.008825 -0.008476 0.017301 1.359311 1.181575 0.074751 -0.066278 1.522339 -0.258747 1.374018 0.000277 52 N 0.000000 0.000000 9.077464 -0.702752 26.339211 0.47339123E+03 0.11040461E+05 6.738899 6.395797 0.558536 2.237812 0.993990 28.285181 73.595074 0.810473 0.324041 -1.166773 -0.000000 -0.000000 -0.000061 0.000061 -0.000022 0.000000 0.000000 -0.046332 -0.167825 -0.055942 0.004805 0.051137 6.752679 7.295483 -0.000047 0.000000 6.574039 -0.000000 6.388515 0.000256 53 N 0.000000 0.000000 5.446500 -0.703174 26.345691 0.47356309E+03 0.11045378E+05 6.739771 6.396779 0.558822 2.237815 0.994005 28.289260 73.606684 0.810452 0.324023 -1.166799 0.000000 0.000000 0.000005 0.000005 -0.019972 0.000000 -0.000000 0.023079 -0.167802 -0.055934 0.004901 0.051033 6.753500 6.754893 0.312621 -0.000000 7.116011 0.000000 6.389595 0.000248 54 N 0.000000 0.000000 1.815536 -0.702758 26.338904 0.47338615E+03 0.11040282E+05 6.738840 6.395789 0.558700 2.237874 0.993993 28.284754 73.593083 0.810471 0.324044 -1.166773 -0.000000 -0.000000 0.000064 0.000064 0.020056 0.000000 -0.000000 0.023227 -0.167792 -0.055931 0.004789 0.051141 6.752605 6.754253 -0.312379 0.000000 7.115054 0.000000 6.388509 0.000248 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 2.987104 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= 696 The rms potential error without charges in kcal/mol is= 2.65805 The rms potential error with partial charges in kcal/mol is= 0.48291 The RRMSE value at monopole order= 0.18168 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.48243 The RRMSE value at monopole order with cloud penetration is= 0.18150 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.48815 The RRMSE value at dipole order= 0.18365 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.47281 The RRMSE value at dipole order with cloud penetration= 0.17788 ****************************************************** 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.