90 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 10.090300 0.000000 0.000000 }, { -5.045150 8.738456 0.000000 }, { 0.000000 0.000000 21.256800 }] Cd 8.755555 0.770557 15.942600 0.662748 Cd 1.334745 0.770557 8.857071 0.662011 Cd 5.045150 7.197167 1.771329 0.662037 Cd -3.710456 7.967812 5.314200 0.662751 Cd 3.710405 7.967899 19.485471 0.662010 Cd -0.000050 1.541201 12.399729 0.662010 H 0.109631 3.485857 17.133406 0.115813 H 1.880126 4.463603 13.673649 0.123658 H -2.081124 6.900584 10.047877 0.116383 H -2.119619 4.878418 6.588120 0.123665 H 1.971493 7.090471 2.962135 0.116610 H 0.239493 8.134891 20.759178 0.124126 H 4.935519 5.252599 6.505006 0.115814 H 3.165024 4.274853 3.045249 0.123659 H 7.126274 1.837872 20.676277 0.116383 H 7.164769 3.860038 17.216520 0.123664 H 3.073657 1.647985 13.590535 0.116611 H 4.805657 0.603565 10.130778 0.124126 H 5.154781 5.252599 18.294665 0.116611 H 6.925276 4.274853 0.497622 0.124127 H 2.964026 1.837872 4.123394 0.115814 H 2.925531 3.860038 7.583151 0.123658 H 7.016643 1.647985 11.208923 0.116383 H 5.284643 0.603565 14.668680 0.123665 H -0.109631 3.485857 7.666265 0.116611 H -1.880126 4.463603 11.126022 0.124126 H 2.081124 6.900584 14.751794 0.115814 H 2.119619 4.878418 18.211551 0.123659 H -1.971493 7.090471 0.580523 0.116380 H -0.239493 8.134891 4.040280 0.123663 C 1.205085 4.377966 15.625023 0.002517 C 0.386812 3.472225 16.224890 -0.102522 C 1.359012 4.009116 14.325170 -0.083241 C -1.856262 5.505839 8.539494 0.002410 C -2.231520 6.667355 9.139361 -0.101926 C -2.252659 5.556959 7.239641 -0.083648 C 0.651178 7.593107 1.453753 0.003643 C 1.844709 7.337332 2.053619 -0.105014 C 0.893647 7.910837 0.153899 -0.084088 C 3.840065 4.360490 4.996623 0.002523 C 4.658338 5.266231 5.596490 -0.102518 C 3.686138 4.729340 3.696770 -0.083227 C 6.901412 3.232617 19.167894 0.002409 C 7.276670 2.071101 19.767761 -0.101927 C 7.297809 3.181497 17.868041 -0.083639 C 4.393972 1.145349 12.082153 0.003642 C 3.200441 1.401124 12.682019 -0.105017 C 4.151503 0.827619 10.782299 -0.084087 C 6.250235 4.360490 19.803047 0.003643 C 5.431962 5.266231 19.203181 -0.105017 C 6.404162 4.729340 21.102901 -0.084090 C 3.188888 3.232617 5.631777 0.002516 C 2.813630 2.071101 5.031910 -0.102521 C 2.792491 3.181497 6.931630 -0.083241 C 5.696328 1.145349 12.717306 0.002411 C 6.889859 1.401124 12.117439 -0.101926 C 5.938797 0.827619 14.017159 -0.083648 C -1.205085 4.377966 9.174647 0.003643 C -0.386812 3.472225 8.574781 -0.105017 C -1.359012 4.009116 10.474501 -0.084087 C 1.856262 5.505839 16.260177 0.002522 C 2.231520 6.667355 15.660310 -0.102520 C 2.252659 5.556959 17.560030 -0.083237 C -0.651178 7.593107 2.088906 0.002407 C -1.844709 7.337332 1.489039 -0.101918 C -0.893647 7.910837 3.388759 -0.083643 N 0.034912 2.543765 15.295543 -0.208213 N 0.635739 2.875564 14.121530 -0.179140 N -2.859641 7.436339 8.210014 -0.208639 N -2.872708 6.750108 7.036001 -0.179689 N 2.824729 7.496809 1.124272 -0.208079 N 2.236969 7.851241 21.207059 -0.178024 N 5.010238 6.194691 4.667143 -0.208195 N 4.409411 5.862892 3.493130 -0.179171 N 7.904791 1.302117 18.838414 -0.208631 N 7.917858 1.988348 17.664401 -0.179715 N 2.220421 1.241647 11.752672 -0.208063 N 2.808181 0.887215 10.578659 -0.178028 N 5.080062 6.194691 20.132528 -0.208069 N 5.680889 5.862892 0.049741 -0.178001 N 2.185509 1.302117 5.961257 -0.208212 N 2.172442 1.988348 7.135270 -0.179141 N 7.869879 1.241647 13.046786 -0.208639 N 7.282119 0.887215 14.220799 -0.179689 N -0.034912 2.543765 9.504128 -0.208064 N -0.635739 2.875564 10.678141 -0.178028 N 2.859641 7.436339 16.589657 -0.208207 N 2.872708 6.750108 17.763670 -0.179137 N -2.824729 7.496809 2.418386 -0.208678 N -2.236969 7.851241 3.592399 -0.179707 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 8.755555 0.770557 15.942600 0.662748 215.845637 0.49696450E+04 0.19660802E+06 27.383345 21.974397 0.937765 1.946089 0.998421 87.095953 243.149652 0.424904 0.364368 -1.202316 0.051012 -0.029419 0.000006 0.058887 -0.138947 0.022662 0.039269 0.160415 0.063826 -0.181224 0.031427 0.149798 33.615019 26.497296 11.601397 -2.759089 39.894918 -4.779631 34.452842 0.000006 2 Cd 1.334745 0.770557 8.857071 0.662011 216.064961 0.49757267E+04 0.19691149E+06 27.401966 21.988556 0.934101 1.944981 0.998344 87.136799 243.313312 0.424740 0.364391 -1.202281 -0.050883 -0.029681 0.000464 0.058909 0.139839 0.023923 -0.040702 0.160513 0.065451 -0.183022 0.032697 0.150325 33.639085 26.516997 -11.614087 -2.764821 39.931770 4.784569 34.468489 0.000006 3 Cd 5.045150 7.197167 1.771329 0.662037 216.061418 0.49756007E+04 0.19690522E+06 27.401641 21.988253 0.933909 1.944938 0.998341 87.135895 243.309808 0.424744 0.364391 -1.202281 0.000258 0.058911 -0.000405 0.058913 0.000475 -0.047158 0.000291 -0.322352 0.065403 -0.182939 0.032662 0.150277 33.638673 46.634540 0.001051 5.525054 19.812160 -0.002616 34.469319 0.000006 4 Cd -3.710456 7.967812 5.314200 0.662751 215.844087 0.49696079E+04 0.19660618E+06 27.383209 21.974309 0.937784 1.946095 0.998421 87.095761 243.148834 0.424905 0.364367 -1.202317 -0.050986 0.029470 -0.000009 0.058890 -0.138938 -0.022672 -0.039262 0.160455 0.063830 -0.181227 0.031428 0.149799 33.614807 26.498292 11.601935 2.759652 39.893545 4.779265 34.452585 0.000006 5 Cd 3.710405 7.967899 19.485471 0.662010 216.062833 0.49756736E+04 0.19690882E+06 27.401764 21.988415 0.934156 1.944997 0.998344 87.136587 243.312193 0.424742 0.364391 -1.202281 0.050889 0.029682 0.000468 0.058915 0.139841 -0.023918 0.040706 0.160516 0.065446 -0.183025 0.032696 0.150329 33.638811 26.516729 -11.613980 2.764766 39.931369 -4.784637 34.468334 0.000006 6 Cd -0.000050 1.541201 12.399729 0.662010 216.064957 0.49757272E+04 0.19691152E+06 27.401966 21.988557 0.934101 1.944981 0.998344 87.136797 243.313303 0.424740 0.364391 -1.202281 -0.000263 -0.058907 -0.000464 0.058910 0.000415 0.047210 -0.000368 -0.322466 0.065452 -0.183023 0.032697 0.150326 33.639086 46.636164 0.001728 -5.525981 19.812600 0.002109 34.468495 0.000006 7 H 0.109631 3.485857 17.133406 0.115813 1.322308 0.98478725E+01 0.10175528E+03 1.980938 1.831189 -1.235489 2.289693 0.995370 3.707213 10.620462 0.464233 1.276895 -0.709873 -0.009496 0.008795 0.044162 0.046020 0.009325 -0.003105 0.008278 -0.010117 0.060842 -0.021916 -0.000830 0.022746 2.036074 1.880527 0.178172 -0.489941 1.609882 -0.045145 2.617813 0.000001 8 H 1.880126 4.463603 13.673649 0.123658 1.278755 0.95714813E+01 0.96994354E+02 1.871650 1.760169 -0.866702 2.473879 0.998930 3.327158 9.066696 0.497941 1.213839 -0.727839 0.026210 0.024230 -0.026600 0.044515 0.017945 -0.009835 0.000643 -0.011623 0.025261 -0.025183 0.007069 0.018114 1.891370 1.789663 0.252214 -0.411574 1.792330 -0.240154 2.092119 0.000005 9 H -2.081124 6.900584 10.047877 0.116383 1.322978 0.98554392E+01 0.10187687E+03 1.983794 1.833585 -1.245742 2.285976 0.995398 3.707545 10.631802 0.463179 1.279256 -0.709379 0.012565 0.003691 0.043832 0.045746 -0.009189 0.008408 -0.001548 -0.010665 0.060410 -0.021740 -0.000775 0.022515 2.039120 1.525082 0.028175 0.206433 1.970011 0.447876 2.622268 0.000001 10 H -2.119619 4.878418 6.588120 0.123665 1.279022 0.95732394E+01 0.97009855E+02 1.871179 1.759730 -0.868447 2.473133 0.998953 3.327980 9.066761 0.498293 1.213010 -0.728014 0.008281 -0.035096 -0.027033 0.045067 -0.013818 0.005913 0.007786 -0.025398 0.025009 -0.025153 0.007536 0.017617 1.890910 1.572899 -0.127238 -0.002221 2.008293 0.476350 2.091538 0.000005 11 H 1.971493 7.090471 2.962135 0.116610 1.316805 0.98002763E+01 0.10114868E+03 1.976326 1.827499 -1.235696 2.290255 0.995445 3.699336 10.594547 0.464384 1.277931 -0.709674 -0.003298 -0.012704 0.043827 0.045750 -0.000308 -0.005590 -0.006574 0.021048 0.060205 -0.021660 -0.000811 0.022470 2.031104 1.828014 -0.205494 0.282730 1.655293 -0.399933 2.610006 0.000001 12 H 0.239493 8.134891 20.759178 0.124126 1.280182 0.95850110E+01 0.97162611E+02 1.872424 1.760896 -0.869822 2.472541 0.998936 3.329694 9.074099 0.498073 1.213127 -0.727970 -0.034081 0.010593 -0.026622 0.044525 -0.004179 0.004195 -0.009017 0.037068 0.025434 -0.025412 0.007277 0.018135 1.892148 2.010961 -0.124970 0.413871 1.572531 -0.236479 2.092952 0.000005 13 H 4.935519 5.252599 6.505006 0.115814 1.322289 0.98477060E+01 0.10175312E+03 1.980918 1.831173 -1.235446 2.289712 0.995372 3.707185 10.620354 0.464235 1.276895 -0.709873 0.009495 -0.008796 0.044162 0.046020 0.009325 0.003105 -0.008278 -0.010117 0.060842 -0.021916 -0.000830 0.022746 2.036053 1.880508 0.178169 0.489930 1.609869 0.045141 2.617781 0.000001 14 H 3.165024 4.274853 3.045249 0.123659 1.278733 0.95712778E+01 0.96991736E+02 1.871626 1.760149 -0.866683 2.473889 0.998930 3.327125 9.066568 0.497945 1.213836 -0.727840 -0.026211 -0.024231 -0.026599 0.044516 0.017946 0.009835 -0.000643 -0.011624 0.025260 -0.025183 0.007069 0.018114 1.891346 1.789641 0.252210 0.411565 1.792308 0.240149 2.092089 0.000005 15 H 7.126274 1.837872 20.676277 0.116383 1.322979 0.98554464E+01 0.10187692E+03 1.983792 1.833583 -1.245741 2.285976 0.995398 3.707543 10.631783 0.463181 1.279253 -0.709380 -0.012565 -0.003691 0.043832 0.045746 -0.009189 -0.008408 0.001548 -0.010665 0.060410 -0.021740 -0.000775 0.022515 2.039117 1.525080 0.028175 -0.206432 1.970008 -0.447875 2.622264 0.000001 16 H 7.164769 3.860038 17.216520 0.123664 1.279025 0.95732542E+01 0.97010023E+02 1.871180 1.759730 -0.868442 2.473135 0.998953 3.327984 9.066767 0.498294 1.213008 -0.728015 -0.008280 0.035095 -0.027033 0.045067 -0.013818 -0.005914 -0.007786 -0.025398 0.025009 -0.025153 0.007536 0.017617 1.890912 1.572899 -0.127238 0.002221 2.008297 -0.476352 2.091539 0.000005 17 H 3.073657 1.647985 13.590535 0.116611 1.316811 0.98003288E+01 0.10114940E+03 1.976335 1.827506 -1.235760 2.290227 0.995444 3.699345 10.594596 0.464382 1.277934 -0.709674 0.003298 0.012704 0.043827 0.045750 -0.000308 0.005590 0.006574 0.021047 0.060206 -0.021659 -0.000811 0.022471 2.031115 1.828021 -0.205495 -0.282732 1.655302 0.399938 2.610023 0.000001 18 H 4.805657 0.603565 10.130778 0.124126 1.280182 0.95850076E+01 0.97162573E+02 1.872425 1.760897 -0.869816 2.472544 0.998936 3.329692 9.074095 0.498073 1.213128 -0.727970 0.034081 -0.010593 -0.026622 0.044525 -0.004179 -0.004195 0.009018 0.037068 0.025434 -0.025412 0.007277 0.018135 1.892148 2.010961 -0.124970 -0.413871 1.572531 0.236478 2.092952 0.000005 19 H 5.154781 5.252599 18.294665 0.116611 1.316808 0.98002957E+01 0.10114897E+03 1.976332 1.827503 -1.235757 2.290228 0.995444 3.699340 10.594577 0.464382 1.277934 -0.709674 -0.009353 -0.009208 -0.043827 0.045750 -0.009267 0.002898 0.008128 -0.009991 0.060206 -0.021659 -0.000811 0.022471 2.031112 1.876442 -0.177537 0.487721 1.606875 -0.044885 2.610018 0.000000 20 H 6.925276 4.274853 0.497622 0.124127 1.280179 0.95849798E+01 0.97162141E+02 1.872414 1.760888 -0.869817 2.472544 0.998936 3.329688 9.074053 0.498077 1.213119 -0.727971 0.026215 -0.024219 0.026622 0.044525 -0.018141 0.009907 0.000876 -0.011296 0.025434 -0.025412 0.007277 0.018135 1.892137 1.790358 -0.252328 0.411728 1.793116 -0.240180 2.092938 0.000005 21 H 2.964026 1.837872 4.123394 0.115814 1.322304 0.98478390E+01 0.10175486E+03 1.980935 1.831187 -1.235486 2.289695 0.995370 3.707205 10.620440 0.464233 1.276897 -0.709872 0.012364 -0.003826 -0.044162 0.046020 0.009044 -0.008721 -0.001450 -0.011093 0.060843 -0.021916 -0.000830 0.022746 2.036071 1.523240 -0.028107 -0.205874 1.967165 0.446872 2.617808 0.000001 22 H 2.925531 3.860038 7.583151 0.123658 1.278755 0.95714845E+01 0.96994386E+02 1.871650 1.760169 -0.866702 2.473878 0.998930 3.327159 9.066696 0.497941 1.213838 -0.727840 0.007879 0.034814 0.026600 0.044515 0.014006 -0.005475 0.008196 -0.025271 0.025261 -0.025183 0.007069 0.018114 1.891370 1.573239 0.127262 0.002192 2.008752 0.476509 2.092119 0.000005 23 H 7.016643 1.647985 11.208923 0.116383 1.322977 0.98554284E+01 0.10187672E+03 1.983793 1.833584 -1.245742 2.285976 0.995398 3.707544 10.631797 0.463179 1.279256 -0.709379 -0.003086 0.012727 -0.043832 0.045746 0.000024 0.005545 -0.006508 0.021248 0.060410 -0.021740 -0.000775 0.022515 2.039119 1.834377 0.206747 -0.284655 1.660713 -0.402714 2.622266 0.000001 24 H 5.284643 0.603565 14.668680 0.123665 1.279022 0.95732424E+01 0.97009892E+02 1.871180 1.759730 -0.868448 2.473133 0.998953 3.327981 9.066764 0.498293 1.213010 -0.728014 -0.034534 -0.010377 0.027033 0.045067 0.004089 -0.003786 -0.009014 0.036632 0.025009 -0.025153 0.007536 0.017617 1.890910 2.009637 0.124912 -0.413642 1.571556 -0.236251 2.091538 0.000005 25 H -0.109631 3.485857 7.666265 0.116611 1.316810 0.98003161E+01 0.10114924E+03 1.976335 1.827506 -1.235758 2.290228 0.995444 3.699342 10.594589 0.464381 1.277935 -0.709673 0.009353 0.009208 -0.043827 0.045750 -0.009268 -0.002898 -0.008128 -0.009991 0.060206 -0.021659 -0.000811 0.022471 2.031115 1.876446 -0.177537 -0.487723 1.606877 0.044885 2.610021 0.000001 26 H -1.880126 4.463603 11.126022 0.124126 1.280183 0.95850151E+01 0.97162664E+02 1.872425 1.760897 -0.869817 2.472543 0.998936 3.329693 9.074097 0.498073 1.213127 -0.727970 -0.026214 0.024218 0.026622 0.044525 -0.018140 -0.009907 -0.000876 -0.011297 0.025434 -0.025412 0.007277 0.018135 1.892148 1.790367 -0.252331 -0.411732 1.793127 0.240184 2.092952 0.000005 27 H 2.081124 6.900584 14.751794 0.115814 1.322290 0.98477281E+01 0.10175342E+03 1.980920 1.831176 -1.235447 2.289711 0.995372 3.707192 10.620382 0.464235 1.276896 -0.709873 -0.012365 0.003825 -0.044162 0.046020 0.009044 0.008722 0.001450 -0.011094 0.060842 -0.021916 -0.000830 0.022746 2.036053 1.523231 -0.028105 0.205871 1.967150 -0.446862 2.617780 0.000001 28 H 2.119619 4.878418 18.211551 0.123659 1.278747 0.95713991E+01 0.96993311E+02 1.871643 1.760162 -0.866696 2.473883 0.998930 3.327142 9.066642 0.497942 1.213840 -0.727839 -0.007879 -0.034814 0.026599 0.044516 0.014006 0.005474 -0.008196 -0.025270 0.025260 -0.025183 0.007069 0.018114 1.891364 1.573233 0.127261 -0.002193 2.008747 -0.476509 2.092112 0.000005 29 H -1.971493 7.090471 0.580523 0.116380 1.322970 0.98553635E+01 0.10187587E+03 1.983784 1.833577 -1.245746 2.285971 0.995397 3.707543 10.631780 0.463181 1.279254 -0.709379 0.003086 -0.012726 -0.043831 0.045746 0.000024 -0.005546 0.006508 0.021249 0.060410 -0.021741 -0.000775 0.022516 2.039109 1.834370 0.206746 0.284653 1.660707 0.402709 2.622250 0.000001 30 H -0.239493 8.134891 4.040280 0.123663 1.279038 0.95733827E+01 0.97011654E+02 1.871193 1.759741 -0.868452 2.473128 0.998953 3.328006 9.066843 0.498293 1.213007 -0.728015 0.034533 0.010377 0.027033 0.045067 0.004089 0.003786 0.009015 0.036633 0.025010 -0.025153 0.007536 0.017617 1.890924 2.009652 0.124915 0.413647 1.571567 0.236255 2.091553 0.000005 31 C 1.205085 4.377966 15.625023 0.002517 43.175531 0.40956797E+03 0.94574749E+04 10.682186 6.719818 -0.050540 1.979126 0.999529 27.384422 77.248677 0.641559 0.413447 -1.069364 0.005510 0.016720 0.008265 0.019448 0.031783 0.008593 0.008454 -0.040466 0.039613 -0.044493 0.007726 0.036767 14.475308 11.059737 8.753592 2.474140 19.731151 6.592515 12.635034 -0.000002 32 C 0.386812 3.472225 16.224890 -0.102522 33.857916 0.42659887E+03 0.10056437E+05 9.217183 6.958780 -0.013523 1.957014 0.999554 30.305164 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0.656513 0.386974 -1.104192 0.076500 -0.043360 0.145454 0.169968 -0.004018 -0.000456 0.048004 -0.081614 0.055874 -0.050405 -0.023178 0.073583 10.981339 7.365976 -2.687909 3.266664 12.257089 -1.474156 13.320951 -0.000000 71 N 2.824729 7.496809 1.124272 -0.208079 40.090138 0.54205134E+03 0.13220305E+05 9.722456 7.438332 0.207351 2.053737 0.999649 29.082143 80.182628 0.656090 0.382774 -1.107062 -0.174867 -0.001224 -0.042613 0.179988 -0.021594 0.010664 -0.032954 0.003343 0.198259 -0.057468 -0.020939 0.078407 11.721037 17.083739 -2.000699 -0.328884 6.161725 -1.929697 11.917649 -0.000001 72 N 2.236969 7.851241 21.207059 -0.178024 37.650035 0.51664336E+03 0.12447710E+05 9.343248 7.300463 0.146023 2.058570 0.998946 28.042941 76.794858 0.657153 0.386849 -1.104364 -0.075304 -0.045457 0.147880 0.172062 -0.034345 0.042344 -0.024098 0.048561 0.059218 -0.052016 -0.023041 0.075056 10.963100 13.340411 -0.772384 -2.903429 6.252005 -2.087895 13.296883 -0.000000 73 N 5.010238 6.194691 4.667143 -0.208195 40.111121 0.54235103E+03 0.13230208E+05 9.728754 7.442513 0.205526 2.053328 0.999672 29.087005 80.219071 0.655586 0.382992 -1.106840 -0.087827 -0.152359 -0.043003 0.181041 0.012993 0.033503 -0.007887 0.037181 0.199669 -0.058842 -0.019820 0.078661 11.729486 10.632277 5.734792 1.507023 12.629911 -1.251553 11.926269 -0.000001 74 N 4.409411 5.862892 3.493130 -0.179171 37.703206 0.51743275E+03 0.12472732E+05 9.355701 7.308706 0.145127 2.058067 0.998972 28.063894 76.895766 0.656357 0.387131 -1.104052 0.002661 -0.087488 0.146987 0.171074 0.037690 0.042724 0.024118 0.034322 0.057255 -0.051150 -0.023750 0.074900 10.979351 8.704925 3.461826 0.355207 10.915742 -3.566393 13.317386 -0.000000 75 N 7.904791 1.302117 18.838414 -0.208631 40.173757 0.54332284E+03 0.13260385E+05 9.739281 7.449624 0.206612 2.053287 0.999643 29.115042 80.326609 0.655188 0.383038 -1.106762 -0.087406 0.150443 -0.043962 0.179460 0.010015 -0.022472 -0.025260 -0.039539 0.200068 -0.057926 -0.020567 0.078493 11.742857 7.171192 -3.736799 -1.839763 16.116973 -0.681009 11.940405 -0.000001 76 N 7.917858 1.988348 17.664401 -0.179715 37.727797 0.51785515E+03 0.12485147E+05 9.357723 7.310199 0.137608 2.055620 0.999014 28.079212 76.938309 0.656507 0.386974 -1.104192 -0.076512 0.043364 0.145460 0.169980 -0.004008 0.000480 -0.048006 -0.081633 0.055874 -0.050410 -0.023180 0.073590 10.981557 7.366061 -2.687969 -3.266655 12.257495 1.474273 13.321114 -0.000000 77 N 2.220421 1.241647 11.752672 -0.208063 40.090016 0.54204997E+03 0.13220260E+05 9.722438 7.438324 0.207352 2.053737 0.999649 29.082055 80.182300 0.656090 0.382774 -1.107062 0.174863 0.001229 -0.042614 0.179985 -0.021593 -0.010660 0.032955 0.003347 0.198248 -0.057467 -0.020936 0.078403 11.721014 17.083689 -2.000576 0.328970 6.161684 1.929671 11.917669 -0.000001 78 N 2.808181 0.887215 10.578659 -0.178028 37.650139 0.51664512E+03 0.12447765E+05 9.343268 7.300477 0.146095 2.058592 0.998947 28.042987 76.795050 0.657152 0.386849 -1.104363 0.075306 0.045458 0.147876 0.172060 -0.034345 -0.042343 0.024097 0.048557 0.059214 -0.052014 -0.023040 0.075055 10.963132 13.340464 -0.772370 2.903469 6.252008 2.087880 13.296922 -0.000000 79 N 5.080062 6.194691 20.132528 -0.208069 40.090009 0.54204986E+03 0.13220248E+05 9.722417 7.438309 0.207372 2.053743 0.999649 29.082039 80.182053 0.656093 0.382772 -1.107064 0.086368 -0.152050 0.042613 0.179985 -0.012247 0.033871 0.007244 0.035725 0.198258 -0.057469 -0.020938 0.078406 11.720988 10.624685 -5.729635 1.506628 12.620580 1.249720 11.917698 -0.000001 80 N 5.680889 5.862892 0.049741 -0.178001 37.648602 0.51661777E+03 0.12446934E+05 9.343025 7.300290 0.146032 2.058590 0.998946 28.042131 76.792034 0.657160 0.386850 -1.104363 -0.001723 -0.087945 -0.147856 0.172043 -0.038189 0.042021 -0.024621 0.035224 0.059277 -0.052018 -0.023021 0.075039 10.962846 8.692829 -3.455510 0.356315 10.899083 3.558303 13.296625 -0.000000 81 N 2.185509 1.302117 5.961257 -0.208212 40.111740 0.54236765E+03 0.13230713E+05 9.728849 7.442627 0.205612 2.053346 0.999672 29.087466 80.220605 0.655581 0.382992 -1.106840 0.088037 0.152254 0.042994 0.181053 -0.009591 -0.023583 0.025082 -0.041083 0.199703 -0.058838 -0.019837 0.078675 11.729555 7.164140 3.732439 -1.837472 16.098177 0.679184 11.926350 -0.000001 82 N 2.172442 1.988348 7.135270 -0.179141 37.702443 0.51742557E+03 0.12472528E+05 9.355644 7.308708 0.144897 2.057998 0.998971 28.063601 76.895121 0.656349 0.387137 -1.104047 0.077098 0.041433 -0.146973 0.171061 0.003989 -0.000480 0.049035 -0.082458 0.057282 -0.051164 -0.023718 0.074882 10.979241 7.365007 2.688245 -3.266120 12.255662 -1.475578 13.317054 -0.000000 83 N 7.869879 1.241647 13.046786 -0.208639 40.174230 0.54332915E+03 0.13260577E+05 9.739357 7.449666 0.206641 2.053293 0.999644 29.115188 80.327120 0.655186 0.383038 -1.106762 -0.173991 0.000477 0.043958 0.179458 0.022129 -0.010642 -0.032094 0.002424 0.200063 -0.057926 -0.020567 0.078493 11.742968 17.116835 2.005260 0.330075 6.171537 -1.933852 11.940532 -0.000001 84 N 7.282119 0.887215 14.220799 -0.179689 37.726593 0.51783347E+03 0.12484492E+05 9.357535 7.310052 0.137529 2.055602 0.999015 28.078618 76.936239 0.656513 0.386974 -1.104192 -0.075801 0.044570 -0.145454 0.169968 0.033331 -0.041801 -0.023607 0.047766 0.055874 -0.050404 -0.023179 0.073583 10.981336 13.362100 0.773956 2.909989 6.260958 -2.091941 13.320948 -0.000000 85 N -0.034912 2.543765 9.504128 -0.208064 40.090020 0.54205000E+03 0.13220261E+05 9.722439 7.438325 0.207351 2.053736 0.999649 29.082058 80.182314 0.656090 0.382774 -1.107062 -0.086367 0.152050 0.042614 0.179985 -0.012246 -0.033870 -0.007245 0.035727 0.198248 -0.057467 -0.020936 0.078403 11.721016 10.624740 -5.729659 -1.506658 12.620639 -1.249733 11.917669 -0.000001 86 N -0.635739 2.875564 10.678141 -0.178028 37.650137 0.51664496E+03 0.12447760E+05 9.343269 7.300477 0.146095 2.058592 0.998947 28.042989 76.795061 0.657152 0.386849 -1.104363 0.001715 0.087946 -0.147876 0.172060 -0.038198 -0.042040 0.024621 0.035209 0.059214 -0.052014 -0.023040 0.075055 10.963133 8.693017 -3.455580 -0.356420 10.899461 -3.558421 13.296921 -0.000000 87 N 2.859641 7.436339 16.589657 -0.208207 40.111429 0.54235735E+03 0.13230400E+05 9.728788 7.442545 0.205617 2.053353 0.999672 29.087190 80.219665 0.655586 0.382991 -1.106841 -0.088034 -0.152237 0.042997 0.181038 -0.009602 0.023581 -0.025071 -0.041097 0.199669 -0.058842 -0.019819 0.078661 11.729521 7.164067 3.732450 1.837382 16.098287 -0.679316 11.926209 -0.000001 88 N 2.872708 6.750108 17.763670 -0.179137 37.702258 0.51742202E+03 0.12472417E+05 9.355608 7.308680 0.144847 2.057984 0.998971 28.063476 76.894610 0.656351 0.387137 -1.104047 -0.077098 -0.041430 -0.146976 0.171063 0.003990 0.000480 -0.049039 -0.082465 0.057286 -0.051168 -0.023720 0.074888 10.979195 7.364947 2.688210 3.266063 12.255642 1.475477 13.316996 -0.000000 89 N -2.824729 7.496809 2.418386 -0.208678 40.175688 0.54335823E+03 0.13261467E+05 9.739557 7.449841 0.206664 2.053287 0.999643 29.116140 80.330345 0.655182 0.383036 -1.106763 0.174019 -0.000480 0.043962 0.179487 0.022142 0.010640 0.032094 0.002360 0.200108 -0.057939 -0.020571 0.078509 11.743176 17.117115 2.005342 -0.330206 6.171665 1.933858 11.940748 -0.000001 90 N -2.236969 7.851241 3.592399 -0.179707 37.727716 0.51785455E+03 0.12485139E+05 9.357734 7.310213 0.137565 2.055607 0.999014 28.079230 76.938581 0.656503 0.386976 -1.104190 0.075807 -0.044579 -0.145464 0.169982 0.033343 0.041812 0.023586 0.047751 0.055864 -0.050406 -0.023179 0.073585 10.981557 13.362463 0.774049 -2.910143 6.261085 2.091885 13.321123 -0.000000 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000075 The total net atomic charge of the unit cell is -0.000002 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= 119187 The rms potential error without charges in kcal/mol is= 5.18168 The rms potential error with partial charges in kcal/mol is= 1.54022 The RRMSE value at monopole order= 0.29724 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.54139 The RRMSE value at monopole order with cloud penetration is= 0.29747 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.58013 The RRMSE value at dipole order= 0.11196 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.57784 The RRMSE value at dipole order with cloud penetration= 0.11152 ****************************************************** 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.