142 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 9.670100 0.000000 0.000000 }, { 0.000000 11.742000 0.000000 }, { -2.594364 0.000000 18.672632 }] Cu 6.993181 7.336754 16.612294 0.328660 Cu 0.653245 7.363878 14.743724 0.351766 Cu -1.214627 7.336754 11.396654 0.328663 Cu 5.125309 7.363878 13.265224 0.351739 Cu 0.082555 4.405246 2.060338 0.328646 Cu 6.422491 4.378122 3.928908 0.351764 Cu 8.290363 4.405246 7.275978 0.328644 Cu 1.950427 4.378122 5.407408 0.351741 Mo -1.945773 7.364465 14.004474 0.838735 Mo -0.648591 4.377535 4.668158 0.838738 H 3.308941 6.540294 15.946428 0.099564 H 4.231331 5.024402 17.415964 0.117789 H 0.550657 3.587181 18.078842 0.110120 H -0.306660 5.189964 16.655988 0.070431 H 4.974373 2.822777 0.834667 0.115908 H 6.430972 3.456845 0.651675 0.113480 H 4.184514 2.066592 17.432769 0.095274 H 2.744118 1.410214 17.666177 0.089053 H 6.026905 0.514300 1.019526 0.125388 H 7.429611 1.262265 0.911224 0.123000 H 8.569764 10.878963 1.314553 0.129444 H 9.477053 8.983804 0.422001 0.088947 H 4.681671 9.414736 15.838126 0.102448 H 3.700064 11.261752 16.715740 0.128397 H 2.469613 6.540294 12.062520 0.099564 H 1.547223 5.024402 10.592984 0.117789 H 5.227897 3.587181 9.930106 0.110120 H 6.085214 5.189964 11.352960 0.070431 H 3.398545 2.822777 8.501649 0.115908 H 1.941946 3.456845 8.684641 0.113480 H 1.594040 2.066592 10.576179 0.095274 H 3.034436 1.410214 10.342771 0.089053 H 2.346013 0.514300 8.316790 0.125388 H 0.943307 1.262265 8.425092 0.123000 H -0.196846 10.878963 8.021763 0.129444 H -1.104135 8.983804 8.914315 0.088947 H 1.096883 9.414736 12.170822 0.102451 H 2.078490 11.261752 11.293208 0.128398 H 3.766795 5.201706 2.726204 0.099564 H 2.844405 6.717598 1.256668 0.117789 H 6.525079 8.154819 0.593790 0.110120 H 7.382396 6.552036 2.016644 0.070430 H 2.101363 8.919223 17.837965 0.115908 H 0.644764 8.285155 18.020957 0.113480 H 2.891222 9.675408 1.239863 0.095275 H 4.331618 10.331786 1.006455 0.089053 H 1.048831 11.227700 17.653106 0.125389 H -0.353875 10.479735 17.761408 0.123000 H -1.494028 0.863037 17.358079 0.129442 H -2.401317 2.758196 18.250631 0.088946 H 2.394065 2.327264 2.834506 0.102448 H 3.375672 0.480248 1.956892 0.128396 H 4.606123 5.201706 6.610112 0.099564 H 5.528513 6.717598 8.079648 0.117789 H 1.847839 8.154819 8.742526 0.110120 H 0.990522 6.552036 7.319672 0.070430 H 3.677191 8.919223 10.170983 0.115908 H 5.133790 8.285155 9.987991 0.113480 H 5.481696 9.675408 8.096453 0.095275 H 4.041300 10.331786 8.329861 0.089053 H 4.729723 11.227700 10.355842 0.125389 H 6.132429 10.479735 10.247540 0.123000 H 7.272582 0.863037 10.650869 0.129442 H 8.179871 2.758196 9.758317 0.088946 H 5.978853 2.327264 6.501810 0.102451 H 4.997246 0.480248 7.379424 0.128396 C 2.334638 8.208832 14.189333 -0.464904 C 2.733524 5.925013 16.385235 0.115582 C 3.293331 5.019705 17.262848 -0.210583 C 2.493262 4.114397 17.912656 0.185220 C 1.143598 4.194242 17.653106 -0.212749 C 0.633746 5.138299 16.784829 0.062981 C 5.660995 3.068185 0.166186 -0.239651 C 3.519661 1.820010 18.125524 -0.153094 C 6.726523 0.806675 0.382789 -0.242256 C 4.733897 11.332204 18.441091 0.186776 C 8.288055 10.591284 0.453745 -0.206970 C 6.236701 9.459355 18.586738 0.063073 C 4.952483 9.704763 16.700802 0.116055 C 4.375132 10.820253 17.216167 -0.202111 C 3.443916 8.208832 13.819615 -0.464726 C 3.045030 5.925013 11.623713 0.115581 C 2.485223 5.019705 10.746100 -0.210583 C 3.285292 4.114397 10.096292 0.185220 C 4.634956 4.194242 10.355842 -0.212749 C 5.144808 5.138299 11.224119 0.062982 C 2.711923 3.068185 9.170130 -0.239651 C 2.258893 1.820010 9.883424 -0.153095 C 1.646395 0.806675 8.953527 -0.242255 C 1.044657 11.332204 9.567857 0.186776 C 0.084863 10.591284 8.882571 -0.206970 C -0.458147 9.459355 9.422210 0.063073 C 0.826071 9.704763 11.308146 0.116054 C 1.403422 10.820253 10.792781 -0.202111 C 4.741098 3.533168 4.483299 -0.464909 C 4.342212 5.816987 2.287397 0.115583 C 3.782405 6.722295 1.409784 -0.210583 C 4.582474 7.627603 0.759976 0.185220 C 5.932138 7.547758 1.019526 -0.212748 C 6.441990 6.603701 1.887803 0.062982 C 1.414741 8.673815 18.506446 -0.239651 C 3.556075 9.921990 0.547108 -0.153095 C 0.349213 10.935325 18.289843 -0.242256 C 2.341839 0.409796 0.231541 0.186776 C -1.212319 1.150716 18.218887 -0.206970 C 0.839035 2.282645 0.085894 0.063072 C 2.123253 2.037237 1.971830 0.116054 C 2.700604 0.921747 1.456465 -0.202110 C 3.631820 3.533168 4.853017 -0.464722 C 4.030706 5.816987 7.048919 0.115581 C 4.590513 6.722295 7.926532 -0.210582 C 3.790444 7.627603 8.576340 0.185220 C 2.440780 7.547758 8.316790 -0.212748 C 1.930928 6.603701 7.448513 0.062982 C 4.363813 8.673815 9.502502 -0.239651 C 4.816843 9.921990 8.789208 -0.153095 C 5.429341 10.935325 9.719105 -0.242255 C 6.031079 0.409796 9.104775 0.186776 C 6.990873 1.150716 9.790061 -0.206970 C 7.533883 2.282645 9.250422 0.063073 C 6.249665 2.037237 7.364486 0.116055 C 5.672314 0.921747 7.879851 -0.202110 S -1.024519 8.604538 15.614428 -0.495791 S 6.117326 6.105840 14.908043 -0.488359 S 6.803073 8.604538 12.394520 -0.495790 S -0.338772 6.105840 13.100905 -0.488360 S 8.100255 3.137462 3.058204 -0.495790 S 0.958410 5.636160 3.764589 -0.488358 S 0.272663 3.137462 6.278112 -0.495788 S 7.414508 5.636160 5.571727 -0.488363 N -2.565992 6.218563 18.203949 -0.034483 N 1.427447 5.982549 16.118216 -0.176445 N 5.902372 8.980282 17.359946 -0.211459 N -1.325554 6.218563 9.804999 -0.034481 N 4.351107 5.982549 11.890732 -0.176443 N -0.123818 8.980282 10.649002 -0.211459 N -0.028372 5.523437 0.468683 -0.034365 N 5.648289 5.759451 2.554416 -0.176445 N 1.173364 2.761718 1.312686 -0.211459 N -1.268810 5.523437 8.867633 -0.034367 N 2.724629 5.759451 6.781900 -0.176443 N 7.199554 2.761718 8.023630 -0.211459 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 Cu 6.993181 7.336754 16.612294 0.328660 103.468453 0.20941159E+04 0.68812641E+05 19.138886 15.936595 0.791781 2.021223 0.998710 55.776529 156.752650 0.409842 0.454801 -1.103381 -0.012951 0.009051 0.009615 0.018496 0.042885 0.044010 -0.015324 -0.001802 -0.018512 -0.069488 0.014280 0.055208 22.267062 19.099371 -1.423868 -4.740781 18.252749 -0.608177 29.449067 -0.000007 2 Cu 0.653245 7.363878 14.743724 0.351766 103.983071 0.19918061E+04 0.64714678E+05 19.365153 15.590038 0.718678 2.009559 0.997747 55.377403 155.367571 0.411976 0.457592 -1.100360 0.007795 -0.038894 -0.000384 0.039669 -0.054691 -0.031017 0.112760 -0.009038 0.014367 -0.112572 -0.028575 0.141147 23.210626 33.802189 -1.778412 0.994666 13.843658 -2.313633 21.986032 0.000006 3 Cu -1.214627 7.336754 11.396654 0.328663 103.467757 0.20940996E+04 0.68811998E+05 19.138848 15.936571 0.791763 2.021219 0.998710 55.776244 156.751906 0.409841 0.454803 -1.103379 0.012950 0.009050 -0.009614 0.018494 -0.042885 0.044010 0.015322 -0.001798 -0.018514 -0.069487 0.014278 0.055209 22.267010 19.099336 1.423860 -4.740773 18.252711 0.608178 29.448982 -0.000002 4 Cu 5.125309 7.363878 13.265224 0.351739 103.986510 0.19918902E+04 0.64718112E+05 19.365574 15.590371 0.718680 2.009550 0.997747 55.378600 155.371923 0.411971 0.457592 -1.100359 -0.007789 -0.038903 0.000382 0.039676 0.054695 -0.031019 -0.112763 -0.009033 0.014373 -0.112576 -0.028575 0.141151 23.211162 33.802994 1.778549 0.994764 13.843929 2.313677 21.986562 0.000006 5 Cu 0.082555 4.405246 2.060338 0.328646 103.469714 0.20941651E+04 0.68814701E+05 19.139107 15.936843 0.791745 2.021208 0.998710 55.776951 156.754628 0.409837 0.454805 -1.103378 0.012952 -0.009054 -0.009609 0.018495 0.042885 0.044010 -0.015322 -0.001799 -0.018519 -0.069487 0.014277 0.055210 22.267295 19.099727 -1.423899 -4.740910 18.252907 -0.607946 29.449251 -0.000006 6 Cu 6.422491 4.378122 3.928908 0.351764 103.983512 0.19918165E+04 0.64715071E+05 19.365154 15.590039 0.718704 2.009565 0.997747 55.377627 155.368037 0.411978 0.457590 -1.100362 -0.007796 0.038895 0.000385 0.039671 -0.054691 -0.031017 0.112761 -0.009038 0.014366 -0.112573 -0.028575 0.141148 23.210633 33.802186 -1.778432 0.994674 13.843671 -2.313648 21.986041 0.000004 7 Cu 8.290363 4.405246 7.275978 0.328644 103.470201 0.20941775E+04 0.68815182E+05 19.139111 15.936847 0.791770 2.021214 0.998710 55.777204 156.755201 0.409839 0.454802 -1.103380 -0.012953 -0.009055 0.009609 0.018496 -0.042885 0.044010 0.015322 -0.001801 -0.018517 -0.069487 0.014278 0.055209 22.267297 19.099730 1.423898 -4.740910 18.252913 0.607949 29.449247 -0.000005 8 Cu 1.950427 4.378122 5.407408 0.351741 103.985896 0.19918764E+04 0.64717572E+05 19.365537 15.590346 0.718663 2.009547 0.997747 55.378339 155.371228 0.411970 0.457594 -1.100358 0.007788 0.038902 -0.000382 0.039675 0.054696 -0.031018 -0.112760 -0.009034 0.014375 -0.112574 -0.028576 0.141149 23.211119 33.802928 1.778562 0.994756 13.843915 2.313682 21.986514 0.000002 9 Mo -1.945773 7.364465 14.004474 0.838735 163.908038 0.32961132E+04 0.12180877E+06 27.429847 21.004282 1.405405 1.977038 0.999753 104.255169 314.854434 0.330206 0.501932 -1.072164 -0.000001 0.033381 -0.000001 0.033381 -0.000000 -0.043624 0.000003 -0.178792 -0.206170 -0.106036 -0.017721 0.123758 34.191499 43.770042 0.000019 0.436529 16.470933 0.000000 42.333522 0.000026 10 Mo -0.648591 4.377535 4.668158 0.838738 163.907422 0.32961011E+04 0.12180822E+06 27.429788 21.004248 1.405404 1.977039 0.999753 104.255047 314.853973 0.330206 0.501932 -1.072164 0.000002 -0.033380 0.000000 0.033380 0.000000 -0.043625 0.000001 -0.178789 -0.206161 -0.106036 -0.017719 0.123755 34.191414 43.769978 0.000016 0.436506 16.470911 0.000003 42.333354 0.000026 11 H 3.308941 6.540294 15.946428 0.099564 1.054693 0.75075870E+01 0.73890304E+02 1.820959 1.679999 -1.317511 2.246008 0.993249 3.965766 11.805350 0.441438 1.409772 -0.679359 0.028650 0.030935 -0.025411 0.049229 0.005771 0.000503 -0.005407 0.009689 -0.017872 -0.010508 -0.000229 0.010737 1.895970 1.842482 0.422193 -0.336361 1.968462 -0.456211 1.876966 -0.000000 12 H 4.231331 5.024402 17.415964 0.117789 1.071865 0.81172881E+01 0.80904321E+02 1.797040 1.718194 -1.231122 2.293559 0.994033 3.786789 11.090404 0.450589 1.363844 -0.689762 0.032172 -0.002063 0.003697 0.032449 -0.001801 0.002172 -0.010945 0.011957 -0.017186 -0.015452 0.004719 0.010733 1.820569 2.412620 0.020544 0.143856 1.561332 -0.077356 1.487756 0.000000 13 H 0.550657 3.587181 18.078842 0.110120 1.056526 0.77922355E+01 0.77147541E+02 1.794188 1.691481 -1.424008 2.194611 0.992629 3.951021 11.666863 0.449307 1.376903 -0.685690 -0.016755 -0.019055 0.015630 0.029802 -0.002047 0.001748 -0.012807 0.007702 -0.012889 -0.015872 0.004620 0.011251 1.837360 1.926236 0.438380 -0.286703 1.991174 -0.396260 1.594670 -0.000000 14 H -0.306660 5.189964 16.655988 0.070431 1.527918 0.11831469E+02 0.12909549E+03 2.231850 2.038066 -1.493692 2.139098 0.991578 4.331995 13.116231 0.426388 1.316525 -0.698439 -0.041282 -0.004836 -0.005769 0.041963 0.011062 -0.000956 -0.008525 0.014511 -0.013855 -0.015723 -0.001037 0.016760 2.319732 3.342364 -0.189045 0.232509 1.802092 -0.123698 1.814741 0.000000 15 H 4.974373 2.822777 0.834667 0.115908 0.984336 0.77422223E+01 0.76285016E+02 1.705840 1.679694 -1.115741 2.339907 0.993872 3.792936 11.057208 0.454890 1.366552 -0.689183 -0.017438 -0.007757 0.017408 0.025832 -0.005134 -0.005985 -0.001829 0.003539 0.001624 -0.008706 0.000885 0.007822 1.717650 1.825766 0.075753 -0.341055 1.616899 -0.099497 1.710286 -0.000000 16 H 6.430972 3.456845 0.651675 0.113480 1.034149 0.81209854E+01 0.81361486E+02 1.789676 1.739499 -1.274336 2.260527 0.991996 4.002909 11.949857 0.437547 1.397240 -0.682138 0.022273 0.006736 0.011471 0.025943 0.001478 0.004323 -0.000150 -0.001205 -0.008133 -0.005755 0.001491 0.004264 1.818562 1.938487 0.175413 0.341245 1.820934 0.190731 1.696264 0.000000 17 H 4.184514 2.066592 17.432769 0.095274 1.254911 0.10492255E+02 0.10884208E+03 1.846468 1.833423 -0.733530 2.507010 0.999049 3.566947 9.848443 0.491463 1.201400 -0.729400 0.023070 0.012313 -0.013615 0.029482 0.001800 -0.005299 -0.003602 0.003401 -0.003680 -0.005959 -0.001676 0.007636 1.828823 1.925409 0.065355 -0.361986 1.790127 -0.149153 1.770934 0.000002 18 H 2.744118 1.410214 17.666177 0.089053 1.251348 0.10345435E+02 0.10766573E+03 1.882497 1.849112 -0.884637 2.435645 0.996748 3.732769 10.552993 0.474863 1.239393 -0.718877 -0.025939 -0.010251 -0.005890 0.028506 0.001028 0.006421 0.001043 0.002391 -0.010610 -0.007499 0.000284 0.007215 1.881012 2.117702 0.246432 0.231314 1.970653 0.164786 1.554679 0.000001 19 H 6.026905 0.514300 1.019526 0.125388 1.090632 0.85868944E+01 0.85315903E+02 1.725541 1.690923 -0.678179 2.546862 0.999489 3.427779 9.475338 0.493707 1.248657 -0.717386 -0.022250 -0.001313 0.014056 0.026351 -0.000305 -0.004111 -0.004641 0.004640 0.002952 -0.006776 0.000194 0.006583 1.735912 1.954524 0.131124 -0.343172 1.647547 -0.105493 1.605666 0.000001 20 H 7.429611 1.262265 0.911224 0.123000 0.981868 0.74202532E+01 0.72311581E+02 1.705092 1.644840 -1.000653 2.398862 0.995646 3.696176 10.702028 0.459682 1.367287 -0.689364 0.018924 0.020261 0.012938 0.030594 0.001064 0.007466 0.001763 -0.001828 -0.006820 -0.008637 0.001360 0.007277 1.737471 1.883247 0.205299 0.296863 1.787398 0.249040 1.541768 0.000000 21 H 8.569764 10.878963 1.314553 0.129444 1.129377 0.85495999E+01 0.84105247E+02 1.710156 1.651118 -0.822467 2.493864 0.999538 3.216821 8.595957 0.520699 1.195754 -0.731639 0.009381 0.012010 0.034370 0.037597 -0.009653 0.008746 0.006943 -0.005200 0.022262 -0.018514 0.006282 0.012232 1.708331 1.564988 0.048395 0.241087 1.595566 0.268688 1.964440 0.000002 22 H 9.477053 8.983804 0.422001 0.088947 1.186494 0.86442317E+01 0.85912922E+02 1.808156 1.685742 -0.819775 2.476468 0.999113 3.485594 9.594427 0.499904 1.232785 -0.720653 0.031519 -0.018539 0.029679 0.047096 -0.007674 0.011845 0.001209 0.003116 0.024281 -0.015455 -0.000821 0.016275 1.868856 2.135088 -0.424597 0.338516 1.869118 -0.227576 1.602363 0.000001 23 H 4.681671 9.414736 15.838126 0.102448 1.292656 0.93903539E+01 0.97307431E+02 2.050751 1.853820 -1.485679 2.166133 0.992106 4.077101 12.275106 0.430683 1.372412 -0.686963 -0.017028 -0.010896 -0.041438 0.046106 -0.006740 0.005815 -0.001390 -0.003858 0.000694 -0.008970 -0.000475 0.009445 2.157622 1.712544 0.135136 0.338793 1.897897 0.610917 2.862426 0.000001 24 H 3.700064 11.261752 16.715740 0.128397 1.193721 0.92120843E+01 0.93238237E+02 1.835425 1.760871 -0.988460 2.414995 0.998199 3.454999 9.669326 0.479448 1.262201 -0.714775 -0.023381 0.012414 -0.020076 0.033224 -0.008992 0.008633 0.002199 -0.001387 0.020074 -0.015270 0.003228 0.012041 1.844750 1.941466 -0.382253 0.252745 1.899500 -0.095991 1.693284 0.000003 25 H 2.469613 6.540294 12.062520 0.099564 1.054692 0.75075792E+01 0.73890213E+02 1.820959 1.679999 -1.317511 2.246008 0.993249 3.965765 11.805349 0.441438 1.409773 -0.679358 -0.028650 0.030935 0.025411 0.049229 -0.005772 0.000503 0.005407 0.009689 -0.017871 -0.010508 -0.000229 0.010737 1.895970 1.842482 -0.422193 -0.336361 1.968461 0.456211 1.876967 -0.000000 26 H 1.547223 5.024402 10.592984 0.117789 1.071866 0.81173000E+01 0.80904466E+02 1.797041 1.718195 -1.231123 2.293558 0.994033 3.786791 11.090410 0.450589 1.363844 -0.689762 -0.032172 -0.002063 -0.003697 0.032449 0.001801 0.002172 0.010945 0.011957 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1.882497 1.849112 -0.884638 2.435644 0.996748 3.732769 10.552993 0.474863 1.239393 -0.718877 0.025939 -0.010251 0.005890 0.028506 -0.001028 0.006421 -0.001043 0.002391 -0.010610 -0.007499 0.000284 0.007215 1.881011 2.117701 -0.246432 0.231314 1.970653 -0.164786 1.554679 0.000001 33 H 2.346013 0.514300 8.316790 0.125388 1.090634 0.85869099E+01 0.85316100E+02 1.725543 1.690925 -0.678180 2.546862 0.999489 3.427782 9.475350 0.493707 1.248657 -0.717386 0.022250 -0.001313 -0.014056 0.026351 0.000305 -0.004111 0.004641 0.004640 0.002951 -0.006777 0.000194 0.006583 1.735914 1.954526 -0.131124 -0.343172 1.647549 0.105493 1.605667 0.000001 34 H 0.943307 1.262265 8.425092 0.123000 0.981867 0.74202370E+01 0.72311395E+02 1.705091 1.644839 -1.000653 2.398863 0.995646 3.696174 10.702026 0.459681 1.367289 -0.689364 -0.018924 0.020260 -0.012938 0.030594 -0.001064 0.007466 -0.001763 -0.001828 -0.006820 -0.008637 0.001360 0.007277 1.737470 1.883247 -0.205299 0.296863 1.787397 -0.249040 1.541768 0.000001 35 H -0.196846 10.878963 8.021763 0.129444 1.129377 0.85496005E+01 0.84105257E+02 1.710156 1.651119 -0.822468 2.493864 0.999538 3.216821 8.595958 0.520699 1.195754 -0.731639 -0.009381 0.012010 -0.034370 0.037597 0.009653 0.008746 -0.006943 -0.005200 0.022262 -0.018514 0.006282 0.012232 1.708331 1.564988 -0.048395 0.241087 1.595566 -0.268688 1.964441 0.000002 36 H -1.104135 8.983804 8.914315 0.088947 1.186492 0.86442120E+01 0.85912679E+02 1.808154 1.685741 -0.819773 2.476469 0.999113 3.485590 9.594414 0.499904 1.232785 -0.720653 -0.031519 -0.018539 -0.029679 0.047096 0.007674 0.011845 -0.001209 0.003116 0.024281 -0.015455 -0.000820 0.016275 1.868854 2.135086 0.424596 0.338516 1.869116 0.227575 1.602361 0.000001 37 H 1.096883 9.414736 12.170822 0.102451 1.292610 0.93899543E+01 0.97302268E+02 2.050706 1.853784 -1.485650 2.166150 0.992106 4.077030 12.274833 0.430686 1.372417 -0.686963 0.017028 -0.010897 0.041440 0.046108 0.006740 0.005816 0.001390 -0.003860 0.000700 -0.008971 -0.000473 0.009444 2.157572 1.712509 -0.135132 0.338781 1.897856 -0.610894 2.862352 0.000001 38 H 2.078490 11.261752 11.293208 0.128398 1.193725 0.92121289E+01 0.93238816E+02 1.835430 1.760876 -0.988464 2.414993 0.998199 3.455006 9.669357 0.479447 1.262202 -0.714775 0.023381 0.012414 0.020076 0.033224 0.008992 0.008633 -0.002199 -0.001387 0.020074 -0.015270 0.003229 0.012041 1.844756 1.941473 0.382255 0.252746 1.899505 0.095992 1.693289 0.000003 39 H 3.766795 5.201706 2.726204 0.099564 1.054692 0.75075834E+01 0.73890259E+02 1.820959 1.679999 -1.317511 2.246008 0.993249 3.965765 11.805346 0.441438 1.409772 -0.679359 -0.028650 -0.030935 0.025411 0.049229 0.005771 0.000503 -0.005407 0.009689 -0.017872 -0.010508 -0.000229 0.010737 1.895970 1.842482 0.422193 -0.336361 1.968462 -0.456212 1.876967 -0.000001 40 H 2.844405 6.717598 1.256668 0.117789 1.071868 0.81173184E+01 0.80904698E+02 1.797043 1.718197 -1.231127 2.293556 0.994033 3.786796 11.090429 0.450589 1.363843 -0.689762 -0.032172 0.002064 -0.003697 0.032449 -0.001802 0.002173 -0.010945 0.011957 -0.017185 -0.015452 0.004719 0.010733 1.820573 2.412625 0.020543 0.143857 1.561334 -0.077356 1.487759 0.000000 41 H 6.525079 8.154819 0.593790 0.110120 1.056525 0.77922238E+01 0.77147391E+02 1.794187 1.691479 -1.424005 2.194613 0.992629 3.951017 11.666846 0.449307 1.376902 -0.685690 0.016755 0.019055 -0.015631 0.029802 -0.002047 0.001748 -0.012806 0.007702 -0.012889 -0.015872 0.004620 0.011251 1.837358 1.926233 0.438379 -0.286703 1.991171 -0.396260 1.594668 -0.000000 42 H 7.382396 6.552036 2.016644 0.070430 1.527936 0.11831640E+02 0.12909781E+03 2.231865 2.038079 -1.493704 2.139091 0.991578 4.332022 13.116329 0.426387 1.316522 -0.698439 0.041281 0.004836 0.005770 0.041962 0.011062 -0.000955 -0.008525 0.014511 -0.013854 -0.015723 -0.001036 0.016759 2.319749 3.342390 -0.189047 0.232511 1.802103 -0.123700 1.814754 0.000000 43 H 2.101363 8.919223 17.837965 0.115908 0.984336 0.77422268E+01 0.76285071E+02 1.705840 1.679695 -1.115740 2.339907 0.993872 3.792937 11.057211 0.454890 1.366552 -0.689183 0.017438 0.007757 -0.017408 0.025832 -0.005134 -0.005985 -0.001829 0.003539 0.001624 -0.008706 0.000885 0.007822 1.717651 1.825766 0.075753 -0.341055 1.616899 -0.099497 1.710286 -0.000000 44 H 0.644764 8.285155 18.020957 0.113480 1.034144 0.81209391E+01 0.81360907E+02 1.789671 1.739495 -1.274332 2.260529 0.991996 4.002901 11.949825 0.437548 1.397241 -0.682138 -0.022273 -0.006736 -0.011471 0.025943 0.001478 0.004323 -0.000150 -0.001205 -0.008133 -0.005755 0.001491 0.004264 1.818556 1.938481 0.175413 0.341243 1.820929 0.190731 1.696259 0.000000 45 H 2.891222 9.675408 1.239863 0.095275 1.254909 0.10492222E+02 0.10884163E+03 1.846463 1.833418 -0.733529 2.507011 0.999049 3.566942 9.848417 0.491464 1.201398 -0.729400 -0.023070 -0.012313 0.013615 0.029482 0.001800 -0.005299 -0.003602 0.003401 -0.003680 -0.005959 -0.001676 0.007636 1.828819 1.925404 0.065355 -0.361985 1.790123 -0.149153 1.770929 0.000001 46 H 4.331618 10.331786 1.006455 0.089053 1.251346 0.10345415E+02 0.10766546E+03 1.882495 1.849111 -0.884636 2.435645 0.996748 3.732765 10.552979 0.474863 1.239394 -0.718877 0.025939 0.010251 0.005890 0.028506 0.001028 0.006421 0.001043 0.002391 -0.010610 -0.007499 0.000284 0.007215 1.881010 2.117700 0.246432 0.231313 1.970651 0.164786 1.554678 0.000001 47 H 1.048831 11.227700 17.653106 0.125389 1.090632 0.85868921E+01 0.85315871E+02 1.725540 1.690923 -0.678178 2.546862 0.999489 3.427779 9.475336 0.493707 1.248656 -0.717386 0.022250 0.001313 -0.014056 0.026351 -0.000305 -0.004111 -0.004641 0.004640 0.002952 -0.006776 0.000194 0.006583 1.735911 1.954523 0.131124 -0.343172 1.647547 -0.105493 1.605665 0.000001 48 H -0.353875 10.479735 17.761408 0.123000 0.981869 0.74202603E+01 0.72311672E+02 1.705093 1.644841 -1.000655 2.398861 0.995646 3.696178 10.702038 0.459681 1.367288 -0.689364 -0.018924 -0.020260 -0.012938 0.030594 0.001064 0.007466 0.001763 -0.001828 -0.006820 -0.008637 0.001360 0.007277 1.737472 1.883249 0.205299 0.296864 1.787399 0.249040 1.541769 0.000001 49 H -1.494028 0.863037 17.358079 0.129442 1.129382 0.85496533E+01 0.84105922E+02 1.710163 1.651125 -0.822470 2.493863 0.999538 3.216829 8.595992 0.520697 1.195757 -0.731639 -0.009381 -0.012010 -0.034370 0.037597 -0.009653 0.008746 0.006943 -0.005200 0.022261 -0.018514 0.006282 0.012232 1.708339 1.564994 0.048396 0.241089 1.595572 0.268690 1.964450 0.000003 50 H -2.401317 2.758196 18.250631 0.088946 1.186502 0.86443001E+01 0.85913785E+02 1.808165 1.685750 -0.819789 2.476460 0.999113 3.485607 9.594478 0.499903 1.232786 -0.720652 -0.031519 0.018539 -0.029680 0.047096 -0.007674 0.011845 0.001209 0.003117 0.024282 -0.015455 -0.000821 0.016276 1.868866 2.135099 -0.424600 0.338519 1.869128 -0.227578 1.602371 0.000001 51 H 2.394065 2.327264 2.834506 0.102448 1.292649 0.93902960E+01 0.97306678E+02 2.050745 1.853815 -1.485673 2.166136 0.992106 4.077088 12.275056 0.430683 1.372413 -0.686963 0.017027 0.010896 0.041438 0.046106 -0.006740 0.005815 -0.001390 -0.003858 0.000694 -0.008970 -0.000475 0.009445 2.157615 1.712539 0.135136 0.338791 1.897891 0.610914 2.862416 0.000001 52 H 3.375672 0.480248 1.956892 0.128396 1.193723 0.92121091E+01 0.93238559E+02 1.835428 1.760875 -0.988462 2.414994 0.998199 3.455002 9.669341 0.479447 1.262203 -0.714775 0.023381 -0.012414 0.020077 0.033224 -0.008992 0.008633 0.002199 -0.001387 0.020073 -0.015270 0.003229 0.012041 1.844754 1.941471 -0.382254 0.252746 1.899504 -0.095992 1.693287 0.000002 53 H 4.606123 5.201706 6.610112 0.099564 1.054691 0.75075702E+01 0.73890101E+02 1.820958 1.679998 -1.317510 2.246009 0.993249 3.965763 11.805340 0.441438 1.409773 -0.679358 0.028650 -0.030935 -0.025411 0.049229 -0.005772 0.000502 0.005407 0.009689 -0.017871 -0.010508 -0.000229 0.010738 1.895969 1.842481 -0.422193 -0.336361 1.968460 0.456211 1.876966 -0.000001 54 H 5.528513 6.717598 8.079648 0.117789 1.071869 0.81173206E+01 0.80904722E+02 1.797043 1.718197 -1.231126 2.293556 0.994033 3.786796 11.090428 0.450589 1.363843 -0.689762 0.032172 0.002064 0.003697 0.032449 0.001802 0.002173 0.010945 0.011957 -0.017185 -0.015452 0.004719 0.010733 1.820573 2.412625 -0.020544 0.143857 1.561334 0.077356 1.487759 0.000000 55 H 1.847839 8.154819 8.742526 0.110120 1.056526 0.77922319E+01 0.77147488E+02 1.794187 1.691480 -1.424005 2.194612 0.992629 3.951019 11.666852 0.449307 1.376902 -0.685690 -0.016755 0.019055 0.015631 0.029802 0.002047 0.001748 0.012806 0.007702 -0.012889 -0.015872 0.004620 0.011251 1.837358 1.926234 -0.438380 -0.286703 1.991172 0.396260 1.594669 -0.000000 56 H 0.990522 6.552036 7.319672 0.070430 1.527936 0.11831638E+02 0.12909777E+03 2.231864 2.038078 -1.493704 2.139091 0.991578 4.332021 13.116321 0.426387 1.316521 -0.698439 -0.041281 0.004836 -0.005770 0.041962 -0.011062 -0.000955 0.008525 0.014510 -0.013853 -0.015723 -0.001036 0.016759 2.319748 3.342388 0.189047 0.232511 1.802102 0.123700 1.814753 0.000000 57 H 3.677191 8.919223 10.170983 0.115908 0.984348 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0.027887 -0.013087 0.064246 0.110682 -0.055941 0.000212 0.055729 10.058195 9.772242 -3.413840 0.966109 10.529144 2.258102 9.873198 -0.000001 134 N -1.325554 6.218563 9.804999 -0.034481 35.514660 0.43758731E+03 0.10050760E+05 8.856338 6.760260 0.783171 2.293067 0.999797 25.604094 67.066992 0.680892 0.391646 -1.107916 0.016223 -0.047196 -0.055408 0.074570 0.030208 0.001572 -0.079830 0.027899 -0.125335 -0.103619 0.024630 0.078989 10.135846 6.804073 0.414750 -0.057546 10.382232 6.067041 13.221234 0.000004 135 N 4.351107 5.982549 11.890732 -0.176443 33.586609 0.49964113E+03 0.11985868E+05 8.785440 7.312888 -0.103104 2.003026 0.998504 27.381563 75.809908 0.636127 0.401376 -1.089843 -0.053629 -0.079564 -0.060394 0.113375 -0.036842 -0.027816 -0.023775 0.035860 -0.014194 -0.060799 0.014206 0.046593 9.618307 11.274953 -0.455518 0.630223 8.333702 3.731868 9.246265 -0.000001 136 N -0.123818 8.980282 10.649002 -0.211459 36.031035 0.55444672E+03 0.13617393E+05 9.146186 7.665279 -0.032940 2.010221 0.998976 28.176885 78.298295 0.627544 0.397400 -1.095273 0.036628 0.107770 -0.032499 0.118373 -0.010762 0.027887 0.013087 0.064247 0.110683 -0.055941 0.000211 0.055729 10.058169 9.772213 3.413831 0.966098 10.529125 -2.258099 9.873170 -0.000002 137 N -0.028372 5.523437 0.468683 -0.034365 35.508546 0.43749900E+03 0.10048156E+05 8.855030 6.759337 0.783513 2.293204 0.999797 25.602234 67.058693 0.680980 0.391618 -1.107944 0.016224 0.047198 -0.055410 0.074573 -0.030208 0.001571 0.079822 0.027897 -0.125322 -0.103610 0.024627 0.078983 10.134283 6.803128 -0.414661 -0.057552 10.380675 -6.065921 13.219045 0.000004 138 N 5.648289 5.759451 2.554416 -0.176445 33.586590 0.49964064E+03 0.11985851E+05 8.785432 7.312880 -0.103092 2.003030 0.998504 27.381544 75.809779 0.636128 0.401375 -1.089843 -0.053630 0.079564 -0.060395 0.113376 0.036844 -0.027817 0.023775 0.035858 -0.014194 -0.060800 0.014206 0.046594 9.618299 11.274928 0.455531 0.630206 8.333707 -3.731876 9.246263 -0.000001 139 N 1.173364 2.761718 1.312686 -0.211459 36.031133 0.55444833E+03 0.13617448E+05 9.146213 7.665297 -0.032957 2.010216 0.998976 28.176937 78.298574 0.627543 0.397400 -1.095272 0.036628 -0.107769 -0.032497 0.118372 0.010763 0.027886 -0.013086 0.064248 0.110684 -0.055941 0.000212 0.055729 10.058200 9.772243 -3.413826 0.966098 10.529122 2.258118 9.873234 -0.000002 140 N -1.268810 5.523437 8.867633 -0.034367 35.508750 0.43750210E+03 0.10048245E+05 8.855062 6.759360 0.783509 2.293200 0.999797 25.602326 67.059000 0.680979 0.391618 -1.107944 -0.016224 0.047198 0.055410 0.074573 0.030208 0.001572 -0.079823 0.027898 -0.125324 -0.103611 0.024627 0.078983 10.134319 6.803150 0.414663 -0.057551 10.380713 6.065947 13.219095 0.000005 141 N 2.724629 5.759451 6.781900 -0.176443 33.586549 0.49963981E+03 0.11985828E+05 8.785431 7.312878 -0.103105 2.003027 0.998504 27.381522 75.809761 0.636127 0.401376 -1.089843 0.053629 0.079563 0.060395 0.113375 -0.036842 -0.027816 -0.023775 0.035860 -0.014194 -0.060799 0.014206 0.046593 9.618300 11.274946 -0.455523 0.630216 8.333697 3.731866 9.246256 -0.000001 142 N 7.199554 2.761718 8.023630 -0.211459 36.031188 0.55444950E+03 0.13617484E+05 9.146221 7.665305 -0.032959 2.010214 0.998976 28.176971 78.298697 0.627542 0.397400 -1.095272 -0.036628 -0.107769 0.032497 0.118371 -0.010762 0.027886 0.013085 0.064248 0.110684 -0.055941 0.000212 0.055729 10.058209 9.772247 3.413834 0.966088 10.529143 -2.258127 9.873237 -0.000002 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000125 The total net atomic charge of the unit cell is -0.000004 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= 53472 The rms potential error without charges in kcal/mol is= 3.41609 The rms potential error with partial charges in kcal/mol is= 0.97257 The RRMSE value at monopole order= 0.28470 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.95799 The RRMSE value at monopole order with cloud penetration is= 0.28043 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.33428 The RRMSE value at dipole order= 0.09786 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.30620 The RRMSE value at dipole order with cloud penetration= 0.08963 ****************************************************** 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.