62 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 10.881800 0.000000 0.000000 }, { 0.000000 12.951500 0.000000 }, { 0.000000 -6.475750 11.216328 }] Cd 5.440900 6.475750 3.738851 0.985638 Cd 5.440900 0.000000 7.477477 0.985638 H 9.764239 6.179808 2.006601 0.111486 H 9.764239 5.123613 4.861157 0.111485 H 9.764239 8.123828 4.348570 0.111486 H 1.117561 6.771692 2.006601 0.111486 H 1.117561 7.827887 4.861157 0.111486 H 1.117561 4.827672 4.348570 0.111485 H 1.117561 0.295942 9.209727 0.111486 H 1.117561 1.352137 6.355171 0.111485 H 1.117561 -1.648078 6.867758 0.111486 H 9.764239 -0.295942 9.209727 0.111486 H 9.764239 -1.352137 6.355171 0.111486 H 9.764239 1.648078 6.867758 0.111485 C 10.212569 6.296372 1.176593 -0.142958 C 7.377860 5.586630 1.190052 0.327649 C 10.212569 4.346523 5.175214 -0.142959 C 7.377860 4.713051 5.783139 0.327629 C 10.212569 8.784355 4.864521 -0.142959 C 7.377860 9.127570 4.243137 0.327629 C 0.669231 6.655128 1.176593 -0.142955 C 3.503940 7.364870 1.190052 0.327649 C 0.669231 8.604977 5.175214 -0.142958 C 3.503940 8.238449 5.783139 0.327632 C 0.669231 4.167145 4.864521 -0.142957 C 3.503940 3.823930 4.243137 0.327626 C 0.669231 0.179378 10.039735 -0.142958 C 3.503940 0.889120 10.026276 0.327649 C 0.669231 2.129227 6.041114 -0.142959 C 3.503940 1.762699 5.433189 0.327630 C 0.669231 -2.308605 6.351807 -0.142959 C 3.503940 -2.651820 6.973191 0.327629 C 10.212569 -0.179378 10.039735 -0.142955 C 7.377860 -0.889120 10.026276 0.327649 C 10.212569 -2.129227 6.041114 -0.142958 C 7.377860 -1.762699 5.433189 0.327633 C 10.212569 2.308605 6.351807 -0.142957 C 7.377860 2.651820 6.973191 0.327626 C 8.091706 5.723268 0.000000 -0.183072 C 9.512870 6.104042 0.000000 0.119448 C 8.091706 3.614116 6.259833 -0.183082 C 9.512870 3.423729 5.930073 0.119450 C 8.091706 -2.861634 4.956495 -0.183091 C 9.512870 -3.052021 5.286255 0.119449 C 2.790094 7.228232 0.000000 -0.183072 C 1.368930 6.847458 0.000000 0.119448 C 2.790094 -3.614116 6.259833 -0.183091 C 1.368930 -3.423729 5.930073 0.119449 C 2.790094 2.861634 4.956495 -0.183082 C 1.368930 3.052021 5.286255 0.119450 N 6.792420 5.465533 2.153535 -0.428650 N 6.792420 5.608000 5.406270 -0.428603 N 6.792420 8.353718 3.656523 -0.428609 N 4.089380 7.485967 2.153535 -0.428649 N 4.089380 7.343501 5.406270 -0.428605 N 4.089380 4.597783 3.656523 -0.428608 N 4.089380 1.010217 9.062793 -0.428649 N 4.089380 0.867751 5.810058 -0.428603 N 4.089380 -1.877968 7.559805 -0.428609 N 6.792420 -1.010217 9.062793 -0.428649 N 6.792420 -0.867751 5.810058 -0.428605 N 6.792420 1.877967 7.559805 -0.428608 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 Cd 5.440900 6.475750 3.738851 0.985638 251.146664 0.48430556E+04 0.18858055E+06 29.275379 21.367870 0.774662 1.957787 0.998035 77.419270 207.918438 0.444933 0.353537 -1.222903 -0.000000 -0.000000 -0.000050 0.000050 -0.000044 -0.000000 -0.000001 -0.015219 0.015652 -0.010218 0.005001 0.005217 38.293754 44.260209 -0.000114 -0.000001 35.311352 0.000021 35.309702 0.018953 2 Cd 5.440900 0.000000 7.477477 0.985638 251.146673 0.48430557E+04 0.18858056E+06 29.275380 21.367870 0.774662 1.957787 0.998035 77.419269 207.918434 0.444933 0.353537 -1.222903 0.000000 0.000000 0.000050 0.000050 -0.000044 -0.000000 -0.000001 -0.015219 0.015652 -0.010218 0.005001 0.005217 38.293755 44.260207 -0.000113 -0.000004 35.311359 0.000021 35.309700 0.018953 3 H 9.764239 6.179808 2.006601 0.111486 1.062648 0.75344667E+01 0.73190749E+02 1.747067 1.623134 -0.943810 2.424431 0.998061 3.566085 10.075569 0.480856 1.311256 -0.701513 -0.015654 -0.003823 0.032663 0.036422 0.004265 0.000116 0.000217 0.019387 0.040679 -0.017371 0.003808 0.013563 1.824088 1.763803 0.101309 -0.360093 1.395077 -0.101536 2.313385 -0.000463 4 H 9.764239 5.123613 4.861157 0.111485 1.062654 0.75345216E+01 0.73191454E+02 1.747078 1.623143 -0.943820 2.424426 0.998060 3.566100 10.075641 0.480853 1.311261 -0.701512 -0.015654 0.030198 -0.013020 0.036421 -0.002031 -0.003752 -0.013113 -0.002950 -0.026333 -0.017371 0.003808 0.013564 1.824100 1.763816 -0.362508 0.092311 2.171754 -0.346873 1.536729 -0.000463 5 H 9.764239 8.123828 4.348570 0.111486 1.062645 0.75344446E+01 0.73190487E+02 1.747065 1.623132 -0.943805 2.424434 0.998061 3.566085 10.075569 0.480856 1.311257 -0.701513 -0.015654 -0.026375 -0.019643 0.036421 -0.002234 0.003635 0.012896 -0.003325 -0.027458 -0.017371 0.003808 0.013563 1.824086 1.763803 0.261195 0.267782 1.995872 0.448405 1.712584 -0.000462 6 H 1.117561 6.771692 2.006601 0.111486 1.062649 0.75344686E+01 0.73190759E+02 1.747067 1.623133 -0.943805 2.424434 0.998061 3.566084 10.075560 0.480857 1.311254 -0.701514 0.015654 0.003824 0.032663 0.036421 0.004265 -0.000116 -0.000216 0.019387 0.040679 -0.017371 0.003808 0.013563 1.824088 1.763802 0.101309 0.360094 1.395076 0.101536 2.313384 -0.000463 7 H 1.117561 7.827887 4.861157 0.111486 1.062652 0.75345036E+01 0.73191221E+02 1.747074 1.623140 -0.943817 2.424428 0.998060 3.566096 10.075619 0.480854 1.311259 -0.701513 0.015654 -0.030198 -0.013020 0.036421 -0.002031 0.003752 0.013113 -0.002950 -0.026332 -0.017371 0.003808 0.013563 1.824096 1.763812 -0.362507 -0.092310 2.171749 0.346872 1.536726 -0.000462 8 H 1.117561 4.827672 4.348570 0.111485 1.062651 0.75344971E+01 0.73191153E+02 1.747074 1.623140 -0.943817 2.424427 0.998060 3.566097 10.075626 0.480854 1.311260 -0.701512 0.015654 0.026375 -0.019643 0.036421 -0.002233 -0.003635 -0.012896 -0.003326 -0.027458 -0.017371 0.003808 0.013563 1.824096 1.763812 0.261197 -0.267785 1.995884 -0.448410 1.712594 -0.000463 9 H 1.117561 0.295942 9.209727 0.111486 1.062648 0.75344624E+01 0.73190702E+02 1.747067 1.623134 -0.943810 2.424431 0.998061 3.566084 10.075568 0.480856 1.311257 -0.701513 0.015654 0.003823 -0.032663 0.036422 0.004265 0.000116 0.000217 0.019387 0.040679 -0.017371 0.003808 0.013563 1.824088 1.763803 0.101309 -0.360094 1.395077 -0.101536 2.313385 -0.000463 10 H 1.117561 1.352137 6.355171 0.111485 1.062654 0.75345215E+01 0.73191450E+02 1.747077 1.623142 -0.943820 2.424426 0.998060 3.566100 10.075639 0.480853 1.311260 -0.701512 0.015654 -0.030198 0.013020 0.036421 -0.002031 -0.003752 -0.013113 -0.002950 -0.026333 -0.017371 0.003808 0.013564 1.824099 1.763816 -0.362508 0.092311 2.171754 -0.346873 1.536729 -0.000463 11 H 1.117561 -1.648078 6.867758 0.111486 1.062645 0.75344403E+01 0.73190440E+02 1.747065 1.623132 -0.943805 2.424434 0.998061 3.566084 10.075568 0.480856 1.311257 -0.701513 0.015654 0.026375 0.019643 0.036421 -0.002234 0.003635 0.012896 -0.003325 -0.027458 -0.017371 0.003808 0.013563 1.824086 1.763803 0.261195 0.267782 1.995872 0.448405 1.712584 -0.000462 12 H 9.764239 -0.295942 9.209727 0.111486 1.062648 0.75344631E+01 0.73190697E+02 1.747067 1.623133 -0.943805 2.424434 0.998061 3.566083 10.075559 0.480856 1.311255 -0.701513 -0.015654 -0.003824 -0.032663 0.036421 0.004265 -0.000116 -0.000216 0.019387 0.040679 -0.017371 0.003808 0.013563 1.824088 1.763802 0.101309 0.360094 1.395076 0.101536 2.313384 -0.000463 13 H 9.764239 -1.352137 6.355171 0.111486 1.062652 0.75345036E+01 0.73191221E+02 1.747074 1.623140 -0.943817 2.424428 0.998060 3.566096 10.075619 0.480854 1.311259 -0.701513 -0.015654 0.030198 0.013020 0.036421 -0.002031 0.003752 0.013113 -0.002950 -0.026332 -0.017371 0.003808 0.013563 1.824096 1.763812 -0.362507 -0.092310 2.171749 0.346872 1.536726 -0.000462 14 H 9.764239 1.648078 6.867758 0.111485 1.062651 0.75344922E+01 0.73191096E+02 1.747074 1.623140 -0.943817 2.424427 0.998060 3.566096 10.075624 0.480854 1.311261 -0.701512 -0.015654 -0.026375 0.019643 0.036421 -0.002233 -0.003635 -0.012896 -0.003325 -0.027458 -0.017371 0.003808 0.013563 1.824096 1.763812 0.261197 -0.267785 1.995883 -0.448410 1.712593 -0.000463 15 C 10.212569 6.296372 1.176593 -0.142958 36.530680 0.44723872E+03 0.10612073E+05 9.608675 7.089911 0.092903 1.999637 0.999684 29.816851 86.722454 0.612452 0.421477 -1.058715 0.023067 0.006781 -0.014987 0.028332 0.001770 -0.025897 -0.008449 -0.001197 0.046296 -0.025479 -0.008172 0.033650 11.413125 16.235261 2.670643 1.223941 5.519409 0.257283 12.484705 0.023951 16 C 7.377860 5.586630 1.190052 0.327649 38.929579 0.31208366E+03 0.67713574E+04 10.126612 6.184696 0.210358 2.094438 0.999861 24.323920 67.758600 0.614192 0.459618 -1.035529 0.024561 -0.003566 -0.032597 0.040970 0.018113 0.103878 0.019332 0.043797 -0.207706 -0.128241 0.007262 0.120979 13.472998 12.491255 1.102296 -9.530028 5.687921 -1.507425 22.239818 -0.000055 17 C 10.212569 4.346523 5.175214 -0.142959 36.530762 0.44723890E+03 0.10612082E+05 9.608707 7.089923 0.092898 1.999635 0.999684 29.816849 86.722584 0.612450 0.421478 -1.058713 0.023067 -0.016369 0.001622 0.028331 -0.023313 0.011415 -0.005540 -0.025426 -0.026391 -0.025478 -0.008173 0.033651 11.413185 16.235395 -0.275358 -2.924839 10.520595 -3.144707 7.483566 0.023945 18 C 7.377860 4.713051 5.783139 0.327629 38.930196 0.31208745E+03 0.67714460E+04 10.126600 6.184662 0.210483 2.094468 0.999861 24.324141 67.758789 0.614206 0.459607 -1.035537 0.024569 -0.026454 0.019390 0.040981 0.080902 -0.067621 0.025814 0.122002 0.026921 -0.128233 0.007258 0.120974 13.473019 12.491333 -8.804475 3.810440 19.407313 -6.413476 8.520412 -0.000059 19 C 10.212569 8.784355 4.864521 -0.142959 36.530918 0.44724109E+03 0.10612142E+05 9.608710 7.089924 0.092903 1.999636 0.999684 29.816944 86.722757 0.612452 0.421476 -1.058715 0.023068 0.009588 0.013365 0.028332 0.021541 0.014484 0.013990 -0.010788 0.017503 -0.025476 -0.008176 0.033652 11.413194 16.235431 -2.395311 1.700888 10.966213 2.887418 7.037938 0.023946 20 C 7.377860 9.127570 4.243137 0.327629 38.929762 0.31208606E+03 0.67714125E+04 10.126519 6.184641 0.210503 2.094474 0.999861 24.324210 67.759105 0.614208 0.459606 -1.035537 0.024570 0.030020 0.013212 0.040981 -0.099016 -0.036252 -0.045151 0.088521 -0.073547 -0.128237 0.007258 0.120979 13.472874 12.491191 7.702064 5.719552 16.796239 7.920767 11.131191 -0.000052 21 C 0.669231 6.655128 1.176593 -0.142955 36.530602 0.44723763E+03 0.10612038E+05 9.608650 7.089894 0.092910 1.999639 0.999684 29.816823 86.722267 0.612454 0.421476 -1.058716 -0.023067 -0.006781 -0.014987 0.028332 0.001770 0.025897 0.008448 -0.001197 0.046295 -0.025478 -0.008172 0.033650 11.413094 16.235214 2.670635 -1.223935 5.519395 -0.257281 12.484673 0.023951 22 C 3.503940 7.364870 1.190052 0.327649 38.929625 0.31208397E+03 0.67713666E+04 10.126625 6.184702 0.210358 2.094438 0.999861 24.323932 67.758675 0.614192 0.459618 -1.035528 -0.024561 0.003566 -0.032597 0.040970 0.018113 -0.103878 -0.019332 0.043797 -0.207705 -0.128241 0.007263 0.120978 13.473017 12.491274 1.102301 9.530044 5.687928 1.507434 22.239848 -0.000055 23 C 0.669231 8.604977 5.175214 -0.142958 36.530887 0.44724042E+03 0.10612124E+05 9.608711 7.089923 0.092899 1.999635 0.999684 29.816932 86.722770 0.612451 0.421476 -1.058715 -0.023069 0.016369 0.001621 0.028332 -0.023314 -0.011413 0.005542 -0.025423 -0.026398 -0.025476 -0.008176 0.033652 11.413195 16.235430 -0.275358 2.924846 10.520589 3.144702 7.483567 0.023946 24 C 3.503940 8.238449 5.783139 0.327632 38.930409 0.31208886E+03 0.67714864E+04 10.126640 6.184679 0.210489 2.094468 0.999861 24.324222 67.759129 0.614205 0.459608 -1.035536 -0.024569 0.026453 0.019389 0.040979 0.080902 0.067623 -0.025813 0.122008 0.026916 -0.128234 0.007255 0.120979 13.473077 12.491393 -8.804519 -3.810463 19.407391 6.413509 8.520448 -0.000052 25 C 0.669231 4.167145 4.864521 -0.142957 36.530668 0.44723759E+03 0.10612042E+05 9.608688 7.089910 0.092904 1.999637 0.999684 29.816794 86.722350 0.612450 0.421478 -1.058714 -0.023067 -0.009589 0.013365 0.028331 0.021542 -0.014483 -0.013989 -0.010791 0.017511 -0.025478 -0.008173 0.033651 11.413161 16.235357 -2.395293 -1.700882 10.966201 -2.887421 7.037927 0.023945 26 C 3.503940 3.823930 4.243137 0.327626 38.929516 0.31208440E+03 0.67713649E+04 10.126471 6.184619 0.210498 2.094474 0.999861 24.324121 67.758713 0.614210 0.459605 -1.035538 -0.024570 -0.030021 0.013213 0.040982 -0.099014 0.036252 0.045152 0.088517 -0.073539 -0.128236 0.007261 0.120975 13.472802 12.491115 7.702015 -5.719512 16.796160 -7.920721 11.131130 -0.000059 27 C 0.669231 0.179378 10.039735 -0.142958 36.530679 0.44723872E+03 0.10612073E+05 9.608675 7.089912 0.092903 1.999637 0.999684 29.816850 86.722453 0.612452 0.421477 -1.058715 -0.023067 -0.006781 0.014987 0.028332 0.001770 -0.025897 -0.008449 -0.001197 0.046296 -0.025479 -0.008172 0.033650 11.413125 16.235262 2.670643 1.223941 5.519409 0.257283 12.484706 0.023951 28 C 3.503940 0.889120 10.026276 0.327649 38.929578 0.31208365E+03 0.67713572E+04 10.126613 6.184696 0.210358 2.094438 0.999861 24.323919 67.758598 0.614192 0.459618 -1.035529 -0.024561 0.003566 0.032597 0.040970 0.018113 0.103878 0.019332 0.043797 -0.207706 -0.128241 0.007262 0.120979 13.472998 12.491255 1.102296 -9.530028 5.687921 -1.507426 22.239819 -0.000055 29 C 0.669231 2.129227 6.041114 -0.142959 36.530762 0.44723890E+03 0.10612082E+05 9.608708 7.089923 0.092898 1.999635 0.999684 29.816849 86.722584 0.612449 0.421478 -1.058713 -0.023067 0.016369 -0.001621 0.028331 -0.023313 0.011415 -0.005540 -0.025426 -0.026391 -0.025478 -0.008173 0.033651 11.413186 16.235396 -0.275358 -2.924839 10.520595 -3.144707 7.483566 0.023946 30 C 3.503940 1.762699 5.433189 0.327630 38.930167 0.31208714E+03 0.67714378E+04 10.126595 6.184659 0.210484 2.094468 0.999861 24.324140 67.758786 0.614206 0.459607 -1.035537 -0.024569 0.026454 -0.019390 0.040981 0.080902 -0.067621 0.025814 0.122002 0.026921 -0.128233 0.007258 0.120974 13.473011 12.491328 -8.804470 3.810439 19.407297 -6.413472 8.520408 -0.000059 31 C 0.669231 -2.308605 6.351807 -0.142959 36.530921 0.44724113E+03 0.10612144E+05 9.608711 7.089924 0.092903 1.999636 0.999684 29.816945 86.722762 0.612452 0.421476 -1.058715 -0.023068 -0.009588 -0.013365 0.028332 0.021541 0.014484 0.013990 -0.010788 0.017503 -0.025476 -0.008176 0.033652 11.413195 16.235432 -2.395312 1.700888 10.966214 2.887418 7.037938 0.023946 32 C 3.503940 -2.651820 6.973191 0.327629 38.929759 0.31208603E+03 0.67714119E+04 10.126519 6.184641 0.210503 2.094474 0.999861 24.324209 67.759102 0.614208 0.459606 -1.035537 -0.024570 -0.030020 -0.013212 0.040981 -0.099016 -0.036252 -0.045151 0.088521 -0.073547 -0.128237 0.007258 0.120979 13.472873 12.491191 7.702063 5.719552 16.796239 7.920767 11.131191 -0.000053 33 C 10.212569 -0.179378 10.039735 -0.142955 36.530602 0.44723764E+03 0.10612038E+05 9.608650 7.089894 0.092910 1.999639 0.999684 29.816822 86.722266 0.612454 0.421476 -1.058716 0.023067 0.006781 0.014987 0.028332 0.001770 0.025897 0.008448 -0.001197 0.046295 -0.025478 -0.008172 0.033650 11.413095 16.235215 2.670635 -1.223935 5.519396 -0.257281 12.484673 0.023951 34 C 7.377860 -0.889120 10.026276 0.327649 38.929618 0.31208391E+03 0.67713651E+04 10.126623 6.184701 0.210358 2.094438 0.999861 24.323930 67.758666 0.614192 0.459618 -1.035528 0.024561 -0.003567 0.032597 0.040970 0.018113 -0.103878 -0.019332 0.043797 -0.207705 -0.128241 0.007263 0.120978 13.473015 12.491272 1.102301 9.530042 5.687928 1.507434 22.239845 -0.000055 35 C 10.212569 -2.129227 6.041114 -0.142958 36.530887 0.44724043E+03 0.10612125E+05 9.608712 7.089923 0.092899 1.999635 0.999684 29.816932 86.722772 0.612451 0.421476 -1.058715 0.023069 -0.016369 -0.001621 0.028332 -0.023314 -0.011413 0.005542 -0.025423 -0.026398 -0.025476 -0.008176 0.033652 11.413196 16.235431 -0.275358 2.924846 10.520589 3.144702 7.483567 0.023947 36 C 7.377860 -1.762699 5.433189 0.327633 38.930407 0.31208886E+03 0.67714861E+04 10.126639 6.184679 0.210489 2.094468 0.999861 24.324222 67.759126 0.614205 0.459608 -1.035536 0.024569 -0.026453 -0.019389 0.040979 0.080902 0.067623 -0.025813 0.122008 0.026916 -0.128234 0.007255 0.120979 13.473075 12.491391 -8.804518 -3.810462 19.407388 6.413508 8.520447 -0.000052 37 C 10.212569 2.308605 6.351807 -0.142957 36.530669 0.44723762E+03 0.10612043E+05 9.608688 7.089911 0.092904 1.999637 0.999684 29.816794 86.722350 0.612450 0.421478 -1.058714 0.023067 0.009589 -0.013365 0.028331 0.021542 -0.014483 -0.013989 -0.010791 0.017511 -0.025478 -0.008173 0.033651 11.413162 16.235357 -2.395293 -1.700882 10.966201 -2.887421 7.037927 0.023945 38 C 7.377860 2.651820 6.973191 0.327626 38.929513 0.31208435E+03 0.67713637E+04 10.126470 6.184619 0.210498 2.094474 0.999861 24.324119 67.758706 0.614210 0.459605 -1.035538 0.024570 0.030021 -0.013213 0.040982 -0.099014 0.036252 0.045152 0.088517 -0.073539 -0.128236 0.007261 0.120975 13.472801 12.491115 7.702015 -5.719512 16.796160 -7.920721 11.131129 -0.000059 39 C 8.091706 5.723268 0.000000 -0.183072 56.405649 0.48275815E+03 0.11518206E+05 12.130136 7.142172 0.177225 2.038508 0.998561 28.922159 80.689175 0.647871 0.396244 -1.089896 0.008461 0.006843 0.000000 0.010882 0.036202 0.000000 -0.000000 0.141455 0.244965 -0.120281 0.038626 0.081655 16.503284 21.616695 3.221195 0.000007 6.618981 0.000004 21.274177 0.120754 40 C 9.512870 6.104042 0.000000 0.119448 38.056865 0.40099386E+03 0.92116519E+04 9.904905 6.724827 -0.064343 1.982785 0.999417 26.527364 74.664214 0.630450 0.422918 -1.063210 -0.009555 -0.000840 0.000000 0.009592 0.015504 0.000000 -0.000000 0.048218 -0.005358 -0.027771 -0.001786 0.029557 12.688611 19.789413 3.351137 0.000002 5.614009 0.000001 12.662412 0.039786 41 C 8.091706 3.614116 6.259833 -0.183082 56.406695 0.48276516E+03 0.11518425E+05 12.130322 7.142255 0.177178 2.038491 0.998561 28.922360 80.690135 0.647862 0.396247 -1.089892 0.008463 -0.003423 -0.005924 0.010882 -0.018100 -0.031351 -0.083659 -0.003451 -0.189746 -0.120276 0.038625 0.081651 16.503588 21.617140 -1.610611 -2.789685 17.610700 -6.346003 10.282924 0.120734 42 C 9.512870 3.423729 5.930073 0.119450 38.056695 0.40099070E+03 0.92115638E+04 9.904889 6.724807 -0.064347 1.982785 0.999417 26.527257 74.663920 0.630450 0.422918 -1.063209 -0.009557 0.000420 0.000728 0.009594 -0.007752 -0.013428 -0.009279 0.032147 -0.053576 -0.027772 -0.001787 0.029559 12.688617 19.789465 -1.675568 -2.902164 10.900293 -3.052040 7.376094 0.039779 43 C 8.091706 -2.861634 4.956495 -0.183091 56.407553 0.48277276E+03 0.11518651E+05 12.130416 7.142296 0.177185 2.038490 0.998561 28.922650 80.691076 0.647863 0.396245 -1.089894 0.008467 -0.003424 0.005926 0.010887 -0.018102 0.031355 0.083667 -0.003448 -0.189770 -0.120290 0.038632 0.081658 16.503728 21.617347 -1.610624 2.789715 17.610833 6.346058 10.283004 0.120713 44 C 9.512870 -3.052021 5.286255 0.119449 38.057053 0.40099441E+03 0.92116702E+04 9.904938 6.724830 -0.064348 1.982782 0.999417 26.527422 74.664465 0.630450 0.422917 -1.063210 -0.009561 0.000421 -0.000729 0.009598 -0.007753 0.013430 0.009282 0.032149 -0.053585 -0.027777 -0.001785 0.029561 12.688694 19.789628 -1.675581 2.902191 10.900329 3.052046 7.376126 0.039776 45 C 2.790094 7.228232 0.000000 -0.183072 56.405634 0.48275800E+03 0.11518202E+05 12.130135 7.142171 0.177225 2.038508 0.998561 28.922154 80.689158 0.647871 0.396244 -1.089896 -0.008461 -0.006843 -0.000000 0.010882 0.036202 0.000000 -0.000000 0.141455 0.244965 -0.120281 0.038626 0.081655 16.503282 21.616692 3.221194 0.000008 6.618980 0.000004 21.274174 0.120754 46 C 1.368930 6.847458 0.000000 0.119448 38.056867 0.40099389E+03 0.92116527E+04 9.904905 6.724827 -0.064343 1.982785 0.999417 26.527365 74.664216 0.630450 0.422918 -1.063210 0.009555 0.000840 -0.000000 0.009592 0.015505 0.000000 -0.000000 0.048218 -0.005358 -0.027771 -0.001786 0.029557 12.688612 19.789413 3.351137 0.000002 5.614009 0.000001 12.662412 0.039786 47 C 2.790094 -3.614116 6.259833 -0.183091 56.407560 0.48277283E+03 0.11518653E+05 12.130417 7.142296 0.177184 2.038490 0.998561 28.922652 80.691084 0.647863 0.396245 -1.089894 -0.008467 0.003424 -0.005926 0.010887 -0.018102 0.031355 0.083667 -0.003448 -0.189770 -0.120290 0.038632 0.081658 16.503730 21.617350 -1.610624 2.789715 17.610835 6.346058 10.283005 0.120713 48 C 1.368930 -3.423729 5.930073 0.119449 38.057054 0.40099441E+03 0.92116701E+04 9.904938 6.724831 -0.064348 1.982782 0.999417 26.527422 74.664466 0.630450 0.422917 -1.063210 0.009561 -0.000421 0.000729 0.009598 -0.007753 0.013430 0.009282 0.032149 -0.053585 -0.027777 -0.001785 0.029561 12.688695 19.789628 -1.675581 2.902191 10.900329 3.052046 7.376126 0.039776 49 C 2.790094 2.861634 4.956495 -0.183082 56.406703 0.48276522E+03 0.11518427E+05 12.130323 7.142255 0.177178 2.038491 0.998561 28.922362 80.690138 0.647863 0.396247 -1.089892 -0.008463 0.003423 0.005924 0.010882 -0.018100 -0.031351 -0.083659 -0.003451 -0.189746 -0.120276 0.038625 0.081651 16.503588 21.617141 -1.610612 -2.789684 17.610700 -6.346004 10.282924 0.120734 50 C 1.368930 3.052021 5.286255 0.119450 38.056695 0.40099069E+03 0.92115636E+04 9.904889 6.724807 -0.064347 1.982785 0.999417 26.527257 74.663918 0.630450 0.422918 -1.063209 0.009557 -0.000420 -0.000728 0.009594 -0.007752 -0.013428 -0.009279 0.032147 -0.053576 -0.027772 -0.001787 0.029559 12.688617 19.789465 -1.675568 -2.902164 10.900292 -3.052040 7.376094 0.039779 51 N 6.792420 5.465533 2.153535 -0.428650 50.293787 0.55902913E+03 0.13685212E+05 11.095436 7.624008 0.623893 2.187497 0.999040 30.154614 82.216062 0.641690 0.389909 -1.106366 -0.013055 -0.018131 0.006792 0.023352 0.007966 0.106201 0.029190 0.018029 -0.199308 -0.134148 0.021367 0.112780 14.291536 13.910839 0.507021 -9.375659 7.246511 -0.911300 21.717260 0.049543 52 N 6.792420 5.608000 5.406270 -0.428603 50.292696 0.55900374E+03 0.13684475E+05 11.095445 7.623963 0.623487 2.187394 0.999039 30.153547 82.213594 0.641674 0.389922 -1.106354 -0.013062 0.014945 0.012253 0.023326 0.087961 -0.059915 0.024602 0.111285 0.080637 -0.134091 0.021386 0.112705 14.291598 13.911052 -8.373226 4.248881 18.888764 -5.810410 10.074977 0.049534 53 N 6.792420 8.353718 3.656523 -0.428609 50.296339 0.55905728E+03 0.13686156E+05 11.096128 7.624450 0.623776 2.187475 0.999039 30.154488 82.218110 0.641636 0.389935 -1.106341 -0.013073 0.003155 -0.019077 0.023340 -0.095884 -0.046215 -0.053858 0.060692 -0.071337 -0.134110 0.021382 0.112728 14.292476 13.911852 7.866729 5.127195 17.311561 6.722019 11.654015 0.049527 54 N 4.089380 7.485967 2.153535 -0.428649 50.293906 0.55903045E+03 0.13685255E+05 11.095461 7.624022 0.623893 2.187497 0.999040 30.154623 82.216154 0.641689 0.389910 -1.106366 0.013055 0.018131 0.006792 0.023351 0.007965 -0.106201 -0.029190 0.018030 -0.199306 -0.134147 0.021367 0.112780 14.291572 13.910875 0.507028 9.375687 7.246525 0.911311 21.717317 0.049545 55 N 4.089380 7.343501 5.406270 -0.428605 50.292863 0.55900515E+03 0.13684519E+05 11.095467 7.623972 0.623486 2.187393 0.999039 30.153601 82.213789 0.641674 0.389922 -1.106354 0.013062 -0.014943 0.012252 0.023325 0.087961 0.059917 -0.024599 0.111290 0.080631 -0.134090 0.021381 0.112709 14.291632 13.911091 -8.373255 -4.248901 18.888803 5.810431 10.075002 0.049527 56 N 4.089380 4.597783 3.656523 -0.428608 50.296093 0.55905486E+03 0.13686080E+05 11.096088 7.624429 0.623775 2.187474 0.999039 30.154432 82.217859 0.641638 0.389934 -1.106342 0.013073 -0.003155 -0.019078 0.023342 -0.095884 0.046215 0.053861 0.060690 -0.071322 -0.134113 0.021388 0.112725 14.292416 13.911786 7.866686 -5.127161 17.311499 -6.721983 11.653963 0.049532 57 N 4.089380 1.010217 9.062793 -0.428649 50.293784 0.55902909E+03 0.13685211E+05 11.095436 7.624007 0.623893 2.187497 0.999040 30.154612 82.216058 0.641690 0.389909 -1.106366 0.013055 0.018131 -0.006792 0.023352 0.007966 0.106201 0.029190 0.018029 -0.199308 -0.134148 0.021367 0.112780 14.291536 13.910838 0.507021 -9.375659 7.246511 -0.911300 21.717259 0.049543 58 N 4.089380 0.867751 5.810058 -0.428603 50.292674 0.55900329E+03 0.13684462E+05 11.095441 7.623960 0.623487 2.187394 0.999039 30.153548 82.213597 0.641674 0.389922 -1.106354 0.013062 -0.014945 -0.012253 0.023326 0.087961 -0.059915 0.024602 0.111285 0.080637 -0.134091 0.021386 0.112705 14.291593 13.911051 -8.373224 4.248882 18.888753 -5.810409 10.074975 0.049534 59 N 4.089380 -1.877968 7.559805 -0.428609 50.296342 0.55905732E+03 0.13686157E+05 11.096128 7.624450 0.623776 2.187475 0.999039 30.154489 82.218113 0.641636 0.389935 -1.106341 0.013073 -0.003155 0.019077 0.023340 -0.095884 -0.046215 -0.053858 0.060692 -0.071337 -0.134110 0.021382 0.112728 14.292477 13.911853 7.866730 5.127195 17.311562 6.722020 11.654015 0.049527 60 N 6.792420 -1.010217 9.062793 -0.428649 50.293907 0.55903049E+03 0.13685256E+05 11.095460 7.624022 0.623893 2.187497 0.999040 30.154625 82.216158 0.641689 0.389910 -1.106366 -0.013055 -0.018131 -0.006792 0.023351 0.007965 -0.106201 -0.029190 0.018030 -0.199306 -0.134147 0.021367 0.112780 14.291572 13.910874 0.507028 9.375686 7.246525 0.911311 21.717316 0.049545 61 N 6.792420 -0.867751 5.810058 -0.428605 50.292866 0.55900520E+03 0.13684521E+05 11.095467 7.623972 0.623486 2.187393 0.999039 30.153603 82.213794 0.641674 0.389922 -1.106354 -0.013062 0.014943 -0.012252 0.023325 0.087961 0.059917 -0.024599 0.111290 0.080631 -0.134090 0.021381 0.112709 14.291632 13.911091 -8.373254 -4.248901 18.888803 5.810431 10.075002 0.049527 62 N 6.792420 1.877967 7.559805 -0.428608 50.296092 0.55905484E+03 0.13686079E+05 11.096088 7.624429 0.623775 2.187474 0.999039 30.154431 82.217856 0.641638 0.389934 -1.106342 -0.013073 0.003155 0.019078 0.023342 -0.095884 0.046215 0.053861 0.060690 -0.071322 -0.134113 0.021388 0.112725 14.292416 13.911786 7.866686 -5.127161 17.311500 -6.721983 11.653963 0.049532 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 1.876563 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= 165348 The rms potential error without charges in kcal/mol is= 1.32219 The rms potential error with partial charges in kcal/mol is= 0.40263 The RRMSE value at monopole order= 0.30452 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.40065 The RRMSE value at monopole order with cloud penetration is= 0.30302 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.49563 The RRMSE value at dipole order= 0.37486 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.49170 The RRMSE value at dipole order with cloud penetration= 0.37188 ****************************************************** 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.