132 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 11.694100 0.000000 0.000000 }, { -3.898180 21.018367 0.000000 }, { 3.898034 10.509238 18.202440 }] Nd 7.704218 5.775974 7.110419 2.089310 Nd 11.602205 13.779040 9.645109 2.089476 Nd 3.806118 11.972592 1.446912 2.092575 Nd 3.989736 25.751631 11.092021 2.089309 Nd 0.091749 17.748565 8.557331 2.089476 Nd 7.887836 19.555013 16.755528 2.092575 C 4.385156 23.651048 8.333623 0.691166 C 4.691551 22.172405 8.076605 -0.067664 C 3.636749 21.268825 8.034375 -0.001859 C 3.872980 19.906519 8.009074 -0.043345 C 2.684866 18.957540 8.138311 0.598637 C 5.195585 19.459143 7.990689 -0.068028 C 6.307688 20.324259 7.989961 0.260366 C 6.000124 21.695708 8.017265 -0.067441 C 1.439403 25.780107 9.598147 0.484863 C 12.181287 16.410020 11.755682 0.689331 C 12.487675 16.926761 13.164733 -0.071939 C 11.432868 17.341981 13.968370 0.009282 C 11.669089 18.001226 15.160812 -0.048302 C 10.480967 18.587641 15.918034 0.598864 C 12.991691 18.208994 15.557443 -0.057257 C 2.409700 17.775803 14.808595 0.256082 C 2.102145 17.113721 13.607234 -0.053933 C 9.235533 16.440594 9.279604 0.486234 C 8.283227 22.994142 16.315575 0.687959 C 8.589601 23.956044 15.163543 -0.079947 C 7.534786 24.444404 14.402135 0.033303 C 7.770998 25.147465 13.234994 -0.056148 C 6.582871 25.510029 12.348535 0.594148 C 9.093597 25.387073 12.856747 -0.032097 C 10.205712 24.955148 13.606324 0.243383 C 9.898167 24.245782 14.780381 -0.030364 C 5.337503 20.834509 17.527129 0.485418 C 7.308798 7.876557 9.868817 0.691166 C 7.002403 9.355200 10.125835 -0.067664 C 8.057205 10.258780 10.168065 -0.001859 C 7.820974 11.621086 10.193366 -0.043346 C 9.009088 12.570065 10.064129 0.598637 C 6.498369 12.068462 10.211751 -0.068029 C 5.386266 11.203346 10.212479 0.260366 C 5.693830 9.831897 10.185175 -0.067441 C 10.254551 5.747498 8.604293 0.484863 C -0.487333 15.117585 6.446758 0.689331 C -0.793721 14.600844 5.037707 -0.071939 C 0.261086 14.185624 4.234070 0.009282 C 0.024865 13.526379 3.041628 -0.048302 C 1.212987 12.939964 2.284406 0.598864 C -1.297737 13.318611 2.644997 -0.057257 C 9.284254 13.751802 3.393845 0.256082 C 9.591809 14.413884 4.595206 -0.053933 C 2.458421 15.087011 8.922836 0.486234 C 3.410727 8.533463 1.886865 0.687959 C 3.104353 7.571561 3.038897 -0.079947 C 4.159168 7.083201 3.800305 0.033303 C 3.922956 6.380140 4.967446 -0.056148 C 5.111083 6.017576 5.853905 0.594148 C 2.600357 6.140532 5.345693 -0.032097 C 1.488242 6.572457 4.596116 0.243383 C 1.795787 7.281823 3.422059 -0.030364 C 6.356451 10.693096 0.675311 0.485418 I 1.671433 22.013505 7.926981 -0.044026 I 5.557649 17.397557 7.989779 0.007325 I 7.566305 23.086073 7.989961 -0.010786 I 9.467558 16.876633 13.377155 -0.035705 I 13.353741 19.239004 17.343285 0.001415 I 3.668336 16.394889 12.416794 -0.026864 I 5.569481 24.165072 15.100744 -0.018732 I 9.455632 26.418649 11.071816 -0.001738 I 11.464367 23.574248 15.998125 -0.034065 I 10.022521 9.514100 10.275459 -0.044026 I 6.136305 14.130048 10.212661 0.007325 I 4.127649 8.441532 10.212479 -0.010786 I 2.226396 14.650972 4.825285 -0.035705 I -1.659787 12.288601 0.859155 0.001415 I 8.025618 15.132716 5.785646 -0.026864 I 6.124473 7.362533 3.101696 -0.018733 I 2.238322 5.108956 7.130624 -0.001738 I 0.229587 7.953357 2.204315 -0.034064 N 7.584687 19.873731 7.973397 -0.576752 N 3.686696 17.986723 15.207046 -0.620024 N -0.211395 25.194756 13.224437 -0.664495 N 4.109267 11.653874 10.229043 -0.576752 N 8.007258 13.540882 2.995394 -0.620024 N 11.905349 6.332849 4.978003 -0.664495 O 4.348895 24.424100 7.364889 -0.651378 O 4.205070 23.893498 9.543903 -0.641946 O 2.242835 18.765541 9.273961 -0.634720 O 2.159800 18.474220 7.116608 -0.641509 O 2.467310 26.040207 8.961243 -0.662667 O 1.433562 25.524737 10.801328 -0.584072 O 12.145044 15.184544 11.570563 -0.651930 O 0.307089 17.336928 10.940577 -0.641114 O 10.038921 19.667143 15.516488 -0.636473 O 9.955910 17.944481 16.847450 -0.642670 O 10.263450 15.758969 9.372800 -0.658707 O 9.229677 17.610265 8.899173 -0.575207 O 8.246977 23.446566 17.469428 -0.653318 O 8.103144 21.824784 15.920400 -0.643985 O 6.140837 24.622526 11.614431 -0.635897 O 6.057798 26.636509 12.440822 -0.641800 O 6.365414 21.256034 18.070836 -0.655272 O 5.331659 19.920207 16.704379 -0.572864 O 7.345059 7.103505 10.837551 -0.651377 O 7.488884 7.634107 8.658537 -0.641946 O 9.451119 12.762064 8.928479 -0.634720 O 9.534154 13.053385 11.085832 -0.641509 O 9.226644 5.487398 9.241197 -0.662667 O 10.260392 6.002868 7.401112 -0.584072 O -0.451090 16.343061 6.631877 -0.651930 O -0.307235 14.190677 7.261863 -0.641114 O 1.655033 11.860462 2.685952 -0.636473 O 1.738044 13.583124 1.354990 -0.642670 O 1.430504 15.768636 8.829640 -0.658707 O 2.464277 13.917340 9.303267 -0.575207 O 3.446977 8.081039 0.733012 -0.653318 O 3.590810 9.702821 2.282040 -0.643985 O 5.553117 6.905079 6.588009 -0.635897 O 5.636156 4.891096 5.761618 -0.641800 O 5.328540 10.271571 0.131604 -0.655272 O 6.362295 11.607398 1.498061 -0.572864 H 3.267686 10.941456 10.101444 0.259703 H 3.904184 12.735690 10.370294 0.284489 H 7.789770 18.791915 7.832146 0.284489 H 8.426268 20.586149 8.100996 0.259703 H 4.458161 17.207677 15.033213 0.277894 H 3.961971 18.938542 15.707432 0.301814 H 0.396702 24.380083 12.778477 0.309570 H 0.227205 26.205740 13.357315 0.304433 H 7.731983 12.589063 2.495008 0.301814 H 7.235793 14.319928 3.169227 0.277894 H 11.466749 5.321865 4.845125 0.304433 H 11.297252 7.147522 5.423963 0.309570 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 Nd 7.704218 5.775974 7.110419 2.089310 139.216784 0.34184364E+04 0.12028260E+06 17.704738 15.624997 2.582529 2.468210 0.999902 85.316385 207.917577 0.649961 0.267820 -1.329594 -0.026862 -0.005644 0.035211 0.044646 0.042525 -0.119098 -0.018119 -0.153106 0.182327 -0.172769 0.035741 0.137028 20.852362 25.565382 -3.525634 5.066698 18.583681 -2.627513 18.408023 0.077743 2 Nd 11.602205 13.779040 9.645109 2.089476 138.380421 0.33905572E+04 0.11904345E+06 17.621995 15.548141 2.580476 2.467498 0.999894 85.236448 207.417128 0.652461 0.267373 -1.330308 -0.024763 0.029293 -0.012642 0.040387 -0.130449 0.021713 0.000738 -0.182219 0.095388 -0.176856 0.032846 0.144011 20.771004 25.449944 6.024798 0.535298 20.552367 1.422743 16.310700 0.074534 3 Nd 3.806118 11.972592 1.446912 2.092575 137.872632 0.33736812E+04 0.11829638E+06 17.575441 15.504088 2.575525 2.467262 0.999875 85.115133 206.947464 0.653761 0.267190 -1.330614 -0.025434 -0.023959 -0.018238 0.039415 0.086075 0.100562 0.018188 -0.146558 0.195000 -0.176263 0.032547 0.143715 20.716373 25.482648 -2.464503 -5.453123 15.983757 1.092427 20.682714 0.072429 4 Nd 3.989736 25.751631 11.092021 2.089309 139.216830 0.34184378E+04 0.12028266E+06 17.704743 15.625001 2.582529 2.468210 0.999902 85.316391 207.917608 0.649961 0.267820 -1.329594 0.026862 0.005644 -0.035211 0.044646 0.042525 -0.119098 -0.018119 -0.153106 0.182327 -0.172769 0.035741 0.137028 20.852368 25.565390 -3.525635 5.066700 18.583686 -2.627514 18.408027 0.077741 5 Nd 0.091749 17.748565 8.557331 2.089476 138.380478 0.33905589E+04 0.11904353E+06 17.622001 15.548146 2.580476 2.467498 0.999894 85.236457 207.417167 0.652461 0.267373 -1.330308 0.024763 -0.029293 0.012642 0.040387 -0.130449 0.021713 0.000738 -0.182219 0.095388 -0.176856 0.032846 0.144011 20.771010 25.449953 6.024800 0.535298 20.552373 1.422743 16.310704 0.074529 6 Nd 7.887836 19.555013 16.755528 2.092575 137.872576 0.33736795E+04 0.11829631E+06 17.575435 15.504083 2.575525 2.467263 0.999875 85.115126 206.947428 0.653761 0.267190 -1.330614 0.025434 0.023959 0.018238 0.039415 0.086075 0.100562 0.018188 -0.146558 0.195000 -0.176263 0.032547 0.143715 20.716366 25.482639 -2.464502 -5.453121 15.983753 1.092427 20.682707 0.072427 7 C 4.385156 23.651048 8.333623 0.691166 22.806853 0.24044885E+03 0.50135761E+04 7.902980 5.788363 -0.649713 1.851899 0.998051 23.011628 68.277074 0.562162 0.522541 -0.977685 -0.010632 0.049024 0.012179 0.051621 0.032810 0.024097 -0.001445 0.160186 -0.099366 -0.071051 -0.035964 0.107015 10.014998 5.272517 -1.986256 -0.200254 16.548446 -0.074301 8.224033 0.001077 8 C 4.691551 22.172405 8.076605 -0.067664 46.446232 0.48168033E+03 0.11596640E+05 11.304573 7.323966 -0.185973 1.933004 0.998481 28.852790 83.429985 0.609211 0.417604 -1.065427 0.011478 -0.027025 -0.002240 0.029446 -0.001267 0.005956 -0.025205 -0.030452 0.281755 -0.062415 -0.036600 0.099016 15.811074 14.023119 -1.768378 -0.378995 27.466824 1.894562 5.943279 0.000191 9 C 3.636749 21.268825 8.034375 -0.001859 43.451590 0.52848790E+03 0.13043327E+05 10.968705 7.853818 -0.072996 1.962925 0.997749 29.406478 86.554570 0.567015 0.437681 -1.051270 -0.024225 0.009073 0.000352 0.025870 -0.026014 0.001722 -0.002105 0.056928 -0.020703 -0.035174 -0.006952 0.042126 14.211139 13.031664 3.314820 0.314543 24.029515 0.433621 5.572238 0.000137 10 C 3.872980 19.906519 8.009074 -0.043345 46.659291 0.47139890E+03 0.11315600E+05 11.428166 7.317326 -0.223831 1.928698 0.998195 28.623045 83.303874 0.599059 0.425939 -1.057595 0.018335 0.004747 -0.003298 0.019225 0.016275 0.011700 0.008391 -0.007636 0.293288 -0.065698 -0.033617 0.099315 15.820304 20.196764 5.946163 -0.724353 21.484413 -0.250287 5.779734 0.000821 11 C 2.684866 18.957540 8.138311 0.598637 25.552558 0.26691468E+03 0.57161017E+04 8.459977 6.045385 -0.563577 1.851004 0.998805 24.722760 74.488953 0.557021 0.513460 -0.981380 0.013695 -0.032716 0.005691 0.035920 -0.073250 0.012166 -0.008658 -0.110445 -0.012951 -0.090157 -0.005477 0.095634 10.743901 12.409589 6.682371 -0.474920 11.433104 0.129148 8.389009 -0.000120 12 C 5.195585 19.459143 7.990689 -0.068028 44.174534 0.55998423E+03 0.13978372E+05 10.964593 8.003438 -0.027280 1.971186 0.998120 29.898535 87.604349 0.572027 0.428952 -1.059886 -0.015658 -0.044747 -0.000097 0.047407 -0.028311 -0.001088 0.000211 -0.068370 -0.064343 -0.033736 -0.021378 0.055115 13.486546 20.596078 1.106230 -0.400596 14.377502 0.317060 5.486056 0.000496 13 C 6.307688 20.324259 7.989961 0.260366 36.218433 0.35853124E+03 0.80834346E+04 9.829142 6.490580 -0.192004 1.950877 0.999247 26.003667 74.735108 0.616547 0.440627 -1.042661 0.079798 -0.030636 0.002987 0.085529 -0.015512 0.004705 0.003722 0.025909 0.088649 -0.035429 0.005149 0.030281 12.936290 18.837074 -3.544368 -0.246609 15.105670 0.310110 4.866125 0.000521 14 C 6.000124 21.695708 8.017265 -0.067441 45.794650 0.56231892E+03 0.14057376E+05 11.255553 8.034105 -0.082436 1.952636 0.997932 30.004225 88.104093 0.569195 0.430451 -1.058502 0.015744 0.043334 0.010315 0.047245 0.037508 0.003624 0.002780 0.042962 -0.034546 -0.037479 -0.011839 0.049318 14.450399 16.253666 -4.853096 -0.609377 21.378694 0.583898 5.718837 0.000412 15 C 1.439403 25.780107 9.598147 0.484863 27.994407 0.36804097E+03 0.84721471E+04 8.651680 7.009678 -0.220254 1.910622 0.999294 27.632925 84.069387 0.531468 0.500647 -0.995617 0.147648 0.004748 0.064987 0.161387 -0.013940 -0.114043 0.027540 -0.330809 -0.043878 -0.221089 0.041137 0.179952 9.655195 10.454383 1.258793 -3.490478 6.697194 -2.195297 11.814009 0.633927 16 C 12.181287 16.410020 11.755682 0.689331 22.882423 0.24125654E+03 0.50357164E+04 7.923945 5.799836 -0.652762 1.849789 0.998034 23.078761 68.560347 0.561229 0.522858 -0.977327 -0.008248 -0.013059 -0.047542 0.049988 0.005089 -0.039990 -0.011455 0.134926 -0.171015 -0.070024 -0.036172 0.106196 10.055221 5.288826 0.818095 1.816661 10.381990 3.659156 14.494849 0.001012 17 C 12.487675 16.926761 13.164733 -0.071939 46.756230 0.48425601E+03 0.11677370E+05 11.374201 7.355724 -0.207408 1.926628 0.998392 28.912254 83.743157 0.606218 0.418993 -1.064254 0.013092 0.013772 0.023572 0.030277 0.008942 -0.003915 -0.043744 -0.143826 -0.068094 -0.061175 -0.038404 0.099580 15.950303 14.106017 0.550211 1.697666 9.741706 8.461669 24.003186 0.000191 18 C 11.432868 17.341981 13.968370 0.009282 42.986677 0.52118586E+03 0.12814861E+05 10.889688 7.795211 -0.057198 1.970136 0.997898 29.179301 85.646405 0.569758 0.437214 -1.051845 -0.023861 -0.003993 -0.008392 0.025607 0.013462 0.021103 -0.010654 0.035382 -0.066605 -0.037052 -0.001301 0.038353 14.128309 12.921171 -1.385433 -3.040506 9.726935 7.726883 19.736819 0.000136 19 C 11.669089 18.001226 15.160812 -0.048302 47.041475 0.47484863E+03 0.11424197E+05 11.513151 7.359157 -0.257994 1.917720 0.998281 28.721601 83.804774 0.595255 0.427693 -1.056048 0.018232 -0.007630 0.000189 0.019765 0.000692 -0.018059 -0.068859 -0.106654 0.001691 -0.065546 -0.035710 0.101256 15.968386 20.358712 -3.654154 -4.857418 9.983502 7.001943 17.562944 0.000847 20 C 10.480967 18.587641 15.918034 0.598864 25.570741 0.26721251E+03 0.57249350E+04 8.463361 6.047772 -0.565335 1.849475 0.998850 24.769010 74.680941 0.556964 0.513293 -0.981313 0.014618 0.021909 0.025813 0.036878 0.044735 0.056993 0.029428 -0.072556 0.101063 -0.089093 -0.003718 0.092811 10.746278 12.410357 -3.744152 -5.562798 9.020074 1.261332 10.808403 -0.000112 21 C 12.991691 18.208994 15.557443 -0.057257 43.671057 0.55309173E+03 0.13758313E+05 10.871714 7.945410 -0.000093 1.981131 0.998319 29.697324 86.753616 0.575270 0.428023 -1.060872 -0.020049 0.032198 0.034230 0.051092 0.020242 0.021558 0.018443 -0.018887 0.088167 -0.038354 -0.009948 0.048302 13.368344 20.400653 -0.945421 -0.742556 7.347918 3.644101 12.356461 0.000575 22 C 2.409700 17.775803 14.808595 0.256082 36.203030 0.35666747E+03 0.80273060E+04 9.820209 6.467801 -0.178391 1.956925 0.999310 25.924238 74.331370 0.618755 0.439826 -1.043608 0.090004 0.017718 0.028450 0.096042 0.003920 0.019254 -0.024512 -0.040748 -0.103129 -0.050093 0.004888 0.045205 12.943105 18.948419 1.486013 3.246606 7.158565 4.232389 12.722330 0.000588 23 C 2.102145 17.113721 13.607234 -0.053933 44.948065 0.55188452E+03 0.13723165E+05 11.099693 7.944795 -0.044636 1.967099 0.998154 29.698009 86.788567 0.574317 0.428892 -1.060150 0.013858 -0.025971 -0.040022 0.049681 -0.018275 -0.031627 -0.015741 0.037783 -0.021485 -0.045350 0.001820 0.043530 14.234319 16.017485 1.883781 4.415979 8.965595 6.362616 17.719879 0.000440 24 C 9.235533 16.440594 9.279604 0.486234 28.288703 0.36889728E+03 0.84926656E+04 8.715033 7.014636 -0.202318 1.915967 0.999407 27.570528 83.750469 0.531902 0.500191 -0.996327 0.152507 0.055669 -0.031898 0.165454 -0.086767 0.063891 0.068221 -0.175574 0.440719 -0.217058 0.039089 0.177969 9.794155 10.560597 -3.815287 0.701337 12.668381 -1.211214 6.153488 0.639250 25 C 8.283227 22.994142 16.315575 0.687959 22.940772 0.24230304E+03 0.50618102E+04 7.919067 5.800112 -0.639798 1.851488 0.998052 23.146828 68.737080 0.563137 0.520649 -0.978599 -0.007560 -0.034818 0.036310 0.050871 -0.034957 0.014692 0.013482 0.133967 -0.156188 -0.067828 -0.034560 0.102389 10.032710 5.282489 1.156080 -1.601562 10.247285 -3.597364 14.568355 0.000987 26 C 8.589601 23.956044 15.163543 -0.079947 47.208280 0.48895632E+03 0.11823890E+05 11.476011 7.413753 -0.250386 1.913448 0.998373 29.013075 84.261953 0.600867 0.421539 -1.062224 0.014936 0.015076 -0.020860 0.029757 -0.004378 -0.001477 0.073545 -0.103896 0.055058 -0.061402 -0.043823 0.105225 16.099401 14.185195 1.180772 -1.269074 13.203170 -10.533253 20.909837 0.000174 27 C 7.534786 24.444404 14.402135 0.033303 41.837931 0.50494346E+03 0.12306479E+05 10.678479 7.655917 -0.028282 1.984524 0.998056 28.667239 83.526086 0.577341 0.435294 -1.053955 -0.024435 -0.006232 0.005894 0.025897 0.011613 -0.019663 0.022402 0.018378 -0.059421 -0.042626 0.015045 0.027581 13.847510 12.586743 -1.915325 2.715030 10.322135 -8.040373 18.633651 0.000136 28 C 7.770998 25.147465 13.234994 -0.056148 47.535650 0.48005735E+03 0.11587673E+05 11.627479 7.426108 -0.298816 1.905408 0.998021 28.840916 84.449282 0.589037 0.430785 -1.053545 0.018301 0.001512 0.002721 0.018564 -0.015788 0.004714 0.060387 -0.129672 -0.047734 -0.064762 -0.039494 0.104256 16.137963 20.470450 -2.414743 5.664596 9.689308 -6.900471 18.254130 0.000765 29 C 6.582871 25.510029 12.348535 0.594148 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11.428166 7.317326 -0.223831 1.928698 0.998195 28.623045 83.303876 0.599059 0.425939 -1.057595 -0.018335 -0.004747 0.003298 0.019225 0.016275 0.011700 0.008391 -0.007636 0.293288 -0.065698 -0.033617 0.099315 15.820305 20.196765 5.946164 -0.724353 21.484415 -0.250287 5.779734 0.000821 38 C 9.009088 12.570065 10.064129 0.598637 25.552557 0.26691467E+03 0.57161013E+04 8.459977 6.045385 -0.563577 1.851004 0.998805 24.722761 74.488959 0.557021 0.513460 -0.981380 -0.013695 0.032716 -0.005691 0.035920 -0.073250 0.012166 -0.008658 -0.110445 -0.012950 -0.090157 -0.005477 0.095634 10.743901 12.409589 6.682371 -0.474920 11.433104 0.129148 8.389009 -0.000120 39 C 6.498369 12.068462 10.211751 -0.068029 44.174535 0.55998423E+03 0.13978372E+05 10.964594 8.003438 -0.027280 1.971186 0.998120 29.898535 87.604351 0.572027 0.428952 -1.059886 0.015658 0.044747 0.000097 0.047407 -0.028311 -0.001088 0.000211 -0.068370 -0.064343 -0.033736 -0.021378 0.055115 13.486546 20.596079 1.106230 -0.400596 14.377503 0.317060 5.486057 0.000496 40 C 5.386266 11.203346 10.212479 0.260366 36.218432 0.35853122E+03 0.80834341E+04 9.829142 6.490580 -0.192004 1.950877 0.999247 26.003666 74.735106 0.616547 0.440627 -1.042661 -0.079798 0.030636 -0.002987 0.085529 -0.015512 0.004705 0.003722 0.025909 0.088649 -0.035429 0.005149 0.030281 12.936290 18.837074 -3.544368 -0.246609 15.105670 0.310110 4.866125 0.000520 41 C 5.693830 9.831897 10.185175 -0.067441 45.794650 0.56231893E+03 0.14057376E+05 11.255553 8.034105 -0.082436 1.952636 0.997932 30.004225 88.104094 0.569195 0.430451 -1.058502 -0.015744 -0.043334 -0.010315 0.047246 0.037508 0.003624 0.002780 0.042962 -0.034546 -0.037479 -0.011839 0.049318 14.450399 16.253666 -4.853095 -0.609377 21.378694 0.583898 5.718837 0.000412 42 C 10.254551 5.747498 8.604293 0.484863 27.994409 0.36804100E+03 0.84721479E+04 8.651680 7.009678 -0.220254 1.910622 0.999294 27.632926 84.069390 0.531468 0.500647 -0.995617 -0.147648 -0.004748 -0.064987 0.161387 -0.013940 -0.114043 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2.644997 -0.057257 43.671062 0.55309179E+03 0.13758315E+05 10.871715 7.945410 -0.000093 1.981131 0.998319 29.697326 86.753624 0.575270 0.428023 -1.060872 0.020049 -0.032199 -0.034230 0.051092 0.020242 0.021558 0.018443 -0.018887 0.088167 -0.038354 -0.009948 0.048302 13.368345 20.400655 -0.945422 -0.742557 7.347918 3.644102 12.356462 0.000575 49 C 9.284254 13.751802 3.393845 0.256082 36.203032 0.35666748E+03 0.80273063E+04 9.820210 6.467801 -0.178391 1.956925 0.999310 25.924239 74.331380 0.618755 0.439826 -1.043608 -0.090004 -0.017718 -0.028450 0.096041 0.003920 0.019254 -0.024512 -0.040748 -0.103129 -0.050093 0.004888 0.045205 12.943107 18.948422 1.486013 3.246607 7.158566 4.232390 12.722332 0.000588 50 C 9.591809 14.413884 4.595206 -0.053933 44.948074 0.55188462E+03 0.13723168E+05 11.099696 7.944796 -0.044636 1.967098 0.998154 29.698012 86.788585 0.574317 0.428893 -1.060150 -0.013858 0.025971 0.040022 0.049681 -0.018275 -0.031627 -0.015741 0.037783 -0.021485 -0.045350 0.001820 0.043530 14.234323 16.017488 1.883782 4.415982 8.965597 6.362619 17.719884 0.000440 51 C 2.458421 15.087011 8.922836 0.486234 28.288699 0.36889721E+03 0.84926633E+04 8.715031 7.014635 -0.202317 1.915967 0.999407 27.570525 83.750453 0.531902 0.500191 -0.996327 -0.152507 -0.055669 0.031898 0.165454 -0.086767 0.063891 0.068221 -0.175573 0.440719 -0.217057 0.039089 0.177969 9.794154 10.560595 -3.815286 0.701336 12.668379 -1.211214 6.153487 0.639250 52 C 3.410727 8.533463 1.886865 0.687959 22.940771 0.24230303E+03 0.50618100E+04 7.919066 5.800112 -0.639798 1.851488 0.998052 23.146826 68.737070 0.563137 0.520649 -0.978599 0.007560 0.034818 -0.036310 0.050871 -0.034957 0.014692 0.013482 0.133967 -0.156188 -0.067828 -0.034560 0.102389 10.032709 5.282488 1.156080 -1.601562 10.247285 -3.597364 14.568354 0.000987 53 C 3.104353 7.571561 3.038897 -0.079947 47.208273 0.48895627E+03 0.11823888E+05 11.476009 7.413752 -0.250385 1.913448 0.998373 29.013073 84.261937 0.600867 0.421539 -1.062224 -0.014936 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8.468850 6.056110 -0.564444 1.848135 0.998865 24.848100 74.941763 0.557521 0.512196 -0.981920 -0.015638 -0.011505 0.034597 0.039672 0.023987 -0.065828 -0.021844 -0.055754 0.142779 -0.086105 -0.004918 0.091023 10.742960 12.385503 -2.933080 6.025876 9.257059 -1.404350 10.586318 -0.000086 57 C 2.600357 6.140532 5.345693 -0.032097 42.184481 0.53640839E+03 0.13227670E+05 10.592652 7.806698 0.104806 2.017633 0.998722 29.189490 84.609839 0.582972 0.426060 -1.063204 0.029040 -0.026765 0.038527 0.055173 0.018137 -0.024145 -0.005826 -0.041092 0.059940 -0.044289 0.008136 0.036153 12.955342 19.679449 -0.157799 1.087839 7.700909 -3.860750 11.485667 0.000815 58 C 1.488242 6.572457 4.596116 0.243383 35.767078 0.35290002E+03 0.79081892E+04 9.684232 6.405646 -0.133670 1.974656 0.999345 25.726390 73.202606 0.626867 0.436019 -1.047634 -0.105787 -0.018430 0.036120 0.113293 0.009803 -0.024675 0.045819 -0.048848 -0.101592 -0.067280 0.004212 0.063068 12.691627 18.460663 2.075917 -2.961938 7.628364 -4.476351 11.985852 0.000690 59 C 1.795787 7.281823 3.422059 -0.030364 43.582844 0.53487924E+03 0.13178126E+05 10.828507 7.789972 0.027500 1.992702 0.998563 29.191151 84.525860 0.584334 0.425449 -1.063782 -0.007692 0.036671 -0.040842 0.055426 -0.020479 0.024312 0.022561 0.011605 -0.054942 -0.048260 0.016516 0.031743 13.810170 15.496939 2.787138 -3.629421 9.736530 -6.749446 16.197041 0.000464 60 C 6.356451 10.693096 0.675311 0.485418 28.649905 0.37139607E+03 0.85670961E+04 8.803373 7.044092 -0.227771 1.906486 0.999406 27.678235 84.239756 0.529988 0.501007 -0.995635 -0.151592 0.060964 0.027380 0.165670 0.101056 0.040464 -0.090311 -0.220374 0.312068 -0.217724 0.040234 0.177490 9.934742 10.696983 2.620783 3.058415 8.924211 3.534998 10.183031 0.641953 61 I 1.671433 22.013505 7.926981 -0.044026 374.709945 0.14375674E+05 0.74291384E+06 32.192527 30.172681 1.292421 1.825794 0.999973 152.379014 488.801797 0.499074 0.237482 -1.335941 0.084877 0.165457 -0.067980 0.197993 -0.590219 0.123919 -0.036273 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6.779495 -0.741349 -0.423109 11.726585 4.257200 12.306041 0.000852 105 O 9.451119 12.762064 8.928479 -0.634720 40.884323 0.66209107E+03 0.16909864E+05 9.723133 8.192147 -0.077478 1.990318 0.994549 30.398577 84.678147 0.630921 0.380110 -1.113341 -0.097984 -0.001042 -0.046525 0.108474 -0.017919 -0.041655 -0.013566 -0.054248 0.136320 -0.071617 0.009773 0.061844 10.976356 10.818477 3.980569 -3.905760 9.961526 -2.815632 12.149066 0.001594 106 O 9.534154 13.053385 11.085832 -0.641509 39.180080 0.63005287E+03 0.15884847E+05 9.382921 7.930165 0.141227 2.053141 0.995338 30.481371 84.214994 0.649055 0.374299 -1.118232 -0.091678 0.008076 0.062181 0.111071 -0.012393 0.061918 0.023998 -0.068008 0.112316 -0.088918 0.015461 0.073458 10.763674 10.490415 4.528207 3.002017 11.169968 3.498019 10.630640 0.002248 107 O 9.226644 5.487398 9.241197 -0.662667 51.143175 0.85325609E+03 0.23270884E+05 11.309404 9.396162 -0.569279 1.811697 0.996063 32.411473 93.981666 0.578788 0.388019 -1.105151 0.059733 0.013632 -0.005788 0.061542 -0.018833 -0.011673 0.026604 -0.142935 -0.068221 -0.064364 -0.027710 0.092074 12.989356 15.267201 1.404746 -4.742710 10.442891 -2.398190 13.257977 0.109652 108 O 10.260392 6.002868 7.401112 -0.584072 43.556754 0.67260053E+03 0.17246244E+05 10.155019 8.270497 -0.102551 1.982327 0.995319 30.195502 84.281923 0.626371 0.381362 -1.112413 0.071931 0.000759 -0.001230 0.071945 0.005247 -0.042238 0.013934 -0.133862 0.001291 -0.088201 0.018583 0.069618 11.814978 11.815093 1.674452 -5.347764 7.826301 -3.218260 15.803542 0.119634 109 O -0.451090 16.343061 6.631877 -0.651930 40.515243 0.63180836E+03 0.15931409E+05 9.625389 7.959387 -0.040617 2.007018 0.994691 30.083154 82.971309 0.645999 0.376015 -1.117569 -0.006513 -0.039231 -0.062779 0.074315 0.008404 -0.034321 -0.012487 0.032340 -0.152305 -0.063320 0.007329 0.055991 11.663701 7.259150 1.836887 1.484309 16.348549 6.164413 11.383405 0.000112 110 O -0.307235 14.190677 7.261863 -0.641114 39.011677 0.65092339E+03 0.16520417E+05 9.354245 8.088469 -0.087142 1.997890 0.994266 29.871718 82.399420 0.640296 0.376907 -1.117973 -0.026782 0.006831 -0.066506 0.072020 0.013478 -0.018265 -0.026756 0.080977 -0.156174 -0.066746 -0.006147 0.072892 10.260151 6.767518 0.001346 0.834586 8.448764 -2.376011 15.564171 0.000909 111 O 1.655033 11.860462 2.685952 -0.636473 41.187506 0.66845579E+03 0.17117764E+05 9.780739 8.240059 -0.148285 1.966556 0.994488 30.501562 85.150269 0.627932 0.380907 -1.112467 -0.097624 -0.041137 0.023514 0.108515 -0.028457 0.036833 -0.010758 -0.096454 0.013810 -0.072721 0.010716 0.062006 11.033380 10.886549 -5.396525 -1.516719 14.084117 0.474549 8.129472 0.001519 112 O 1.738044 13.583124 1.354990 -0.642670 39.217864 0.63089347E+03 0.15911107E+05 9.386686 7.933363 0.139606 2.052070 0.995349 30.510611 84.305108 0.649190 0.374102 -1.118396 -0.092822 0.049658 -0.039148 0.112314 0.058419 -0.019379 -0.022318 -0.063815 0.123158 -0.087320 0.014505 0.072814 10.767267 10.496406 0.340724 -5.435791 7.715871 -1.508137 14.089526 0.002200 113 O 1.430504 15.768636 8.829640 -0.658707 51.141195 0.84811124E+03 0.23092826E+05 11.318823 9.368992 -0.566369 1.813873 0.996088 32.303014 93.553716 0.579586 0.388118 -1.105213 0.057526 -0.009967 -0.009573 0.059162 -0.000127 0.020386 0.034599 -0.041012 0.232253 -0.062910 -0.028211 0.091121 13.064127 15.363126 -4.906236 1.192455 14.707603 -0.065524 9.121652 0.111044 114 O 2.464277 13.917340 9.303267 -0.575207 42.436581 0.63815165E+03 0.16150235E+05 10.019115 8.052436 -0.106748 1.991564 0.994297 29.690510 82.348069 0.635169 0.381032 -1.112587 0.063461 -0.013084 -0.009518 0.065491 -0.041637 0.016601 0.012639 -0.089879 0.180744 -0.094003 0.030164 0.063839 11.808262 11.936724 -5.735735 1.452796 16.429755 -2.078447 7.058309 0.117833 115 O 3.446977 8.081039 0.733012 -0.653318 40.686273 0.63531666E+03 0.16043834E+05 9.656202 7.985857 -0.056987 2.001348 0.994679 30.140891 83.222653 0.644324 0.376430 -1.117138 -0.010864 -0.035689 0.063567 0.073705 -0.032182 0.010214 0.032197 0.066881 -0.055848 -0.062806 0.006982 0.055824 11.692640 7.280611 0.371456 -2.336613 7.278717 -0.936838 20.518593 0.000016 116 O 3.590810 9.702821 2.282040 -0.643985 39.274907 0.65721840E+03 0.16724793E+05 9.403006 8.135071 -0.097964 1.992451 0.994374 29.994314 82.919817 0.637398 0.377611 -1.117155 -0.029069 -0.060241 0.027116 0.072175 -0.022436 -0.002692 0.030770 0.085295 -0.132839 -0.066256 -0.005008 0.071264 10.296124 6.810242 0.730428 -0.417216 15.859969 -1.902509 8.218162 0.000969 117 O 5.553117 6.905079 6.588009 -0.635897 40.948963 0.66409359E+03 0.16975642E+05 9.733933 8.206132 -0.085073 1.987171 0.994678 30.447852 84.881761 0.630130 0.380259 -1.113112 -0.096277 0.038070 0.025326 0.106584 0.047017 0.005876 0.024197 -0.072466 0.078421 -0.072740 0.010147 0.062592 10.974886 10.812532 1.373728 5.402111 9.151622 2.339211 12.960503 0.001500 118 O 5.636156 4.891096 5.761618 -0.641800 39.424933 0.63569365E+03 0.16066854E+05 9.430551 7.974273 0.121177 2.045571 0.995353 30.567005 84.625831 0.646037 0.375116 -1.117341 -0.091171 -0.058547 -0.019333 0.110062 -0.047992 -0.040822 -0.002721 -0.108917 -0.003092 -0.089557 0.014311 0.075246 10.811022 10.536839 -4.885905 2.447727 13.836101 -2.021192 8.060127 0.002224 119 O 5.328540 10.271571 0.131604 -0.655272 51.366881 0.84701993E+03 0.23061038E+05 11.372876 9.371054 -0.579410 1.810265 0.995944 32.283997 93.565326 0.578637 0.388790 -1.104480 0.057995 -0.002909 0.011050 0.059110 0.018961 -0.011182 -0.057957 -0.084938 0.101355 -0.063424 -0.027333 0.090757 13.181407 15.517332 3.580310 3.773089 10.622310 2.535413 13.404577 0.111233 120 O 6.362295 11.607398 1.498061 -0.572864 43.510951 0.63690651E+03 0.16113016E+05 10.241696 8.049460 -0.153786 1.980664 0.993790 29.579527 82.061664 0.634623 0.381495 -1.112100 0.059924 0.003857 0.003707 0.060162 0.035929 0.031188 -0.027156 -0.106165 0.115643 -0.094284 0.030829 0.063455 12.277044 12.504701 4.487469 4.771940 11.419459 5.473162 12.906972 0.114271 121 H 3.267686 10.941456 10.101444 0.259703 2.153065 0.18966428E+02 0.23304587E+03 2.815472 2.578819 -1.911164 1.956219 0.997301 4.574330 14.735774 0.379108 1.314884 -0.698099 -0.034313 -0.007419 -0.009156 0.036280 -0.015108 0.001281 0.003072 0.048947 -0.068439 -0.024372 -0.015798 0.040170 2.947612 3.722321 0.638636 0.154023 3.059018 0.071605 2.061498 0.000550 122 H 3.904184 12.735690 10.370294 0.284489 1.679211 0.12790500E+02 0.14356371E+03 2.444121 2.149682 -2.032307 1.916523 0.997248 4.330135 13.685201 0.402770 1.354853 -0.687369 -0.015705 0.030053 0.003908 0.034134 -0.010489 -0.003910 0.007045 0.022474 -0.042659 -0.017899 -0.005631 0.023530 2.719567 2.548472 -0.912445 0.041565 3.770654 0.073722 1.839577 -0.000454 123 H 7.789770 18.791915 7.832146 0.284489 1.679213 0.12790513E+02 0.14356389E+03 2.444121 2.149683 -2.032307 1.916523 0.997248 4.330137 13.685206 0.402770 1.354853 -0.687369 0.015705 -0.030053 -0.003908 0.034134 -0.010489 -0.003910 0.007045 0.022474 -0.042659 -0.017899 -0.005631 0.023530 2.719568 2.548472 -0.912446 0.041565 3.770655 0.073722 1.839577 -0.000454 124 H 8.426268 20.586149 8.100996 0.259703 2.153064 0.18966419E+02 0.23304574E+03 2.815472 2.578819 -1.911164 1.956220 0.997301 4.574329 14.735773 0.379108 1.314885 -0.698099 0.034313 0.007419 0.009156 0.036280 -0.015108 0.001281 0.003072 0.048947 -0.068439 -0.024372 -0.015798 0.040170 2.947612 3.722321 0.638636 0.154023 3.059018 0.071605 2.061498 0.000550 125 H 4.458161 17.207677 15.033213 0.277894 2.315965 0.20995291E+02 0.26269638E+03 2.958039 2.728658 -1.817326 2.031646 0.996931 4.127013 13.101010 0.368100 1.329865 -0.701204 0.028345 -0.032404 0.008355 0.043855 -0.002635 0.021609 0.001433 0.021537 -0.095047 -0.038928 0.005035 0.033893 3.066050 3.774743 -0.821973 0.000402 2.940085 0.305628 2.483322 0.000430 126 H 3.961971 18.938542 15.707432 0.301814 1.451843 0.10508969E+02 0.11288245E+03 2.279204 1.990985 -1.865707 2.005884 0.996350 4.054619 12.748951 0.403118 1.414514 -0.676504 0.007359 0.034853 0.007196 0.036341 -0.006331 0.012190 -0.002144 0.003678 -0.062475 -0.024832 0.004706 0.020126 2.540827 2.485598 0.791783 0.644057 2.753681 0.858398 2.383204 -0.000688 127 H 0.396702 24.380083 12.778477 0.309570 1.548621 0.12874597E+02 0.14385053E+03 2.357090 2.209699 -1.682329 2.151013 0.995129 3.518732 10.873181 0.385447 1.422211 -0.683302 0.012917 -0.038330 -0.029246 0.049913 0.006792 -0.017271 0.018115 -0.012860 -0.078616 -0.039896 0.014017 0.025879 2.450710 2.736759 -0.469732 -0.607674 2.311745 0.187477 2.303626 -0.000209 128 H 0.227205 26.205740 13.357315 0.304433 1.825230 0.15724921E+02 0.18302170E+03 2.583243 2.413991 -1.504089 2.228909 0.996548 3.447965 10.553811 0.378685 1.389678 -0.693590 0.010134 0.046726 0.007964 0.048471 0.009105 -0.021103 0.021332 -0.004320 -0.074834 -0.043982 0.020039 0.023943 2.692329 2.754674 0.836401 -0.154814 3.165076 -0.107314 2.157237 0.000003 129 H 7.731983 12.589063 2.495008 0.301814 1.451843 0.10508970E+02 0.11288247E+03 2.279206 1.990986 -1.865708 2.005883 0.996350 4.054620 12.748960 0.403118 1.414515 -0.676504 -0.007359 -0.034853 -0.007196 0.036341 -0.006331 0.012190 -0.002144 0.003678 -0.062475 -0.024832 0.004706 0.020126 2.540829 2.485599 0.791784 0.644058 2.753683 0.858398 2.383205 -0.000688 130 H 7.235793 14.319928 3.169227 0.277894 2.315966 0.20995305E+02 0.26269660E+03 2.958040 2.728659 -1.817327 2.031646 0.996931 4.127015 13.101018 0.368100 1.329865 -0.701204 -0.028345 0.032404 -0.008355 0.043855 -0.002635 0.021609 0.001433 0.021537 -0.095047 -0.038928 0.005035 0.033893 3.066051 3.774744 -0.821974 0.000402 2.940086 0.305628 2.483323 0.000430 131 H 11.466749 5.321865 4.845125 0.304433 1.825234 0.15724960E+02 0.18302228E+03 2.583249 2.413996 -1.504089 2.228909 0.996548 3.447966 10.553822 0.378684 1.389679 -0.693590 -0.010134 -0.046726 -0.007964 0.048471 0.009105 -0.021103 0.021332 -0.004320 -0.074834 -0.043982 0.020039 0.023943 2.692335 2.754680 0.836404 -0.154815 3.165083 -0.107314 2.157241 0.000003 132 H 11.297252 7.147522 5.423963 0.309570 1.548620 0.12874590E+02 0.14385044E+03 2.357090 2.209699 -1.682329 2.151013 0.995129 3.518731 10.873179 0.385447 1.422211 -0.683302 -0.012917 0.038330 0.029246 0.049913 0.006792 -0.017271 0.018115 -0.012860 -0.078616 -0.039896 0.014017 0.025879 2.450710 2.736758 -0.469732 -0.607674 2.311745 0.187477 2.303626 -0.000209 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 6.000193 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= 441897 The rms potential error without charges in kcal/mol is= 5.11300 The rms potential error with partial charges in kcal/mol is= 1.37571 The RRMSE value at monopole order= 0.26906 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.36291 The RRMSE value at monopole order with cloud penetration is= 0.26656 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.86506 The RRMSE value at dipole order= 0.16919 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.84281 The RRMSE value at dipole order with cloud penetration= 0.16484 ****************************************************** 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.