104 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 10.741000 0.000000 0.000000 }, { 2.689392 10.778546 0.000000 }, { 1.112627 2.347027 11.646889 }] Cu 6.777513 1.957701 9.344765 1.009341 Cu 8.209217 10.348015 10.879708 1.089264 Cu 7.577927 7.847692 7.786411 0.918097 Cu 0.977837 2.479574 0.768462 0.553552 Cu 7.765506 11.167872 2.302124 1.009250 Cu 6.333802 2.777558 0.767181 1.089222 Cu 6.965092 5.277881 3.860478 0.918124 Cu 13.565182 10.645999 10.878427 0.553524 P 7.633166 10.937682 7.732370 1.226275 P 5.501590 9.713095 9.416510 1.227721 P 6.946527 5.152440 9.361769 1.286120 P 4.818243 3.851542 10.993499 1.256386 P 6.909853 2.187891 3.914519 1.226268 P 9.041429 3.412478 2.230379 1.227732 P 7.596492 7.973133 2.285120 1.286132 P 9.724776 9.274031 0.653390 1.256376 H 4.914679 12.318911 9.232489 0.376812 H 4.175081 6.271341 10.758231 0.366078 H 4.028928 11.116159 7.232718 0.125226 H 4.944732 9.967831 6.695796 0.125626 H 6.178603 10.296528 4.711167 0.109732 H 3.569352 2.902092 2.799912 0.091528 H 2.424394 3.928804 4.450276 0.120293 H 1.814048 2.717466 6.376672 0.115771 H 3.310959 4.636638 8.722355 0.140959 H 4.477458 3.739077 8.188928 0.141391 H 2.958857 6.922968 7.632206 0.121710 H 3.219490 8.090470 5.648741 0.113809 H 4.841063 7.484123 4.142798 0.108687 H 5.769656 4.391365 6.349884 0.123434 H 9.628340 0.806662 2.414400 0.376806 H 10.367938 6.854232 0.888658 0.366082 H 10.514091 2.009414 4.414171 0.125219 H 9.598287 3.157742 4.951093 0.125618 H 8.364416 2.829045 6.935722 0.109726 H 10.973667 10.223481 8.846977 0.091523 H 12.118625 9.196769 7.196613 0.120286 H 12.728971 10.408107 5.270217 0.115764 H 11.232060 8.488935 2.924534 0.140961 H 10.065561 9.386496 3.457961 0.141397 H 11.584162 6.202605 4.014683 0.121711 H 11.323529 5.035103 5.998148 0.113810 H 9.701956 5.641450 7.504091 0.108692 H 8.773363 8.734208 5.297005 0.123437 C 5.869484 11.068819 8.195916 -0.158980 C 4.935150 10.901716 6.960181 -0.297720 C 5.279170 11.743772 5.741916 0.120425 C 5.961110 11.200882 4.673897 0.042154 C 3.316627 2.404276 3.544148 0.073177 C 2.641215 3.027275 4.528310 -0.122587 C 2.267587 2.302869 5.677858 -0.084893 C 5.121256 5.079565 9.636636 -0.166152 C 4.238063 4.645963 8.437006 -0.287335 C 4.358194 5.525275 7.216412 0.137859 C 3.583123 6.646781 6.999780 -0.082633 C 3.756395 7.352011 5.824609 -0.131723 C 4.714727 6.976146 4.911493 0.058754 C 5.272520 5.167568 6.227592 0.040612 C 8.673535 2.056754 3.450973 -0.158980 C 9.607869 2.223857 4.686708 -0.297718 C 9.263849 1.381801 5.904973 0.120425 C 8.581909 1.924691 6.972992 0.042150 C 11.226392 10.721297 8.102741 0.073172 C 11.901804 10.098298 7.118579 -0.122588 C 12.275432 10.822704 5.969031 -0.084892 C 9.421763 8.046008 2.010253 -0.166151 C 10.304956 8.479610 3.209883 -0.287335 C 10.184825 7.600298 4.430477 0.137862 C 10.959896 6.478792 4.647109 -0.082633 C 10.786624 5.773562 5.822280 -0.131722 C 9.828292 6.149427 6.735396 0.058750 C 9.270499 7.958005 5.419297 0.040603 N 3.642455 1.111894 3.581418 -0.211560 N 5.476768 5.873615 5.115314 -0.218911 N 10.900564 12.013679 8.065471 -0.211561 N 9.066251 7.251958 6.531575 -0.218897 O 8.417068 11.036628 9.057786 -0.764948 O 7.795618 9.614836 7.056850 -0.695473 O 5.342978 1.354053 6.879817 -0.589453 O 5.922979 8.399255 8.764284 -0.696377 O 6.286187 10.063207 10.677868 -0.714285 O 4.011754 9.719738 9.663424 -0.670738 O 5.614975 12.352887 8.807377 -0.471554 O 7.230172 6.008699 8.155152 -0.696043 O 7.453193 3.725385 9.153290 -0.751788 O 7.531671 5.783263 10.625457 -0.716307 O 5.174246 2.495353 10.387860 -0.716506 O 3.344518 3.892520 11.335917 -0.687228 O 4.578187 1.888205 0.539251 -0.808221 O 4.679175 6.375541 10.119982 -0.479301 O 6.125951 2.088945 2.589103 -0.764911 O 6.747401 3.510737 4.590039 -0.695490 O 6.510649 0.992974 4.767072 -0.589445 O 8.620040 4.726318 2.882605 -0.696398 O 8.256832 3.062366 0.969021 -0.714279 O 10.531265 3.405835 1.983465 -0.670749 O 8.928044 0.772686 2.839512 -0.471561 O 7.312847 7.116874 3.491737 -0.696053 O 7.089826 9.400188 2.493599 -0.751773 O 7.011348 7.342310 1.021432 -0.716314 O 9.368773 10.630220 1.259029 -0.716493 O 11.198501 9.233053 0.310972 -0.687221 O 9.964832 11.237368 11.107638 -0.808238 O 9.863844 6.750032 1.526907 -0.479297 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 6.777513 1.957701 9.344765 1.009341 50.092902 0.87351969E+03 0.22758629E+05 11.617216 10.114037 1.412637 2.413375 0.997952 37.797498 90.506757 0.535334 0.439145 -1.128213 -0.056896 0.001614 0.064488 0.086014 0.067738 -0.030428 -0.011187 -0.084975 -0.183884 -0.079407 -0.034683 0.114090 13.017894 10.989632 -0.130218 -2.543828 15.835518 2.320773 12.228533 0.665169 2 Cu 8.209217 10.348015 10.879708 1.089264 44.811784 0.67987229E+03 0.16708049E+05 10.897263 8.967804 1.147463 2.344070 0.999336 36.397811 85.823083 0.561864 0.443584 -1.120631 -0.016380 0.049660 0.022646 0.056985 0.065052 -0.026340 -0.091954 0.148855 0.068377 -0.147873 0.019991 0.127882 12.569118 12.221715 2.192305 3.866445 8.134160 -1.911938 17.351481 -0.469501 3 Cu 7.577927 7.847692 7.786411 0.918097 52.922330 0.83381143E+03 0.21596643E+05 12.192845 9.968202 1.322047 2.352910 0.998922 39.627264 96.402514 0.529164 0.446886 -1.116857 -0.101232 -0.006478 0.014425 0.102460 0.025521 -0.042107 -0.064099 -0.119531 -0.079772 -0.083413 -0.031894 0.115307 14.135972 11.294764 0.112243 -4.338745 20.471082 -0.822622 10.642070 0.505499 4 Cu 0.977837 2.479574 0.768462 0.553552 92.980561 0.14308653E+04 0.42819598E+05 18.366826 13.600390 0.616593 2.013242 0.999339 48.997090 132.128352 0.422209 0.484769 -1.084102 -0.021239 -0.019130 -0.011126 0.030673 -0.087169 -0.042416 0.128456 0.027249 0.027272 -0.144465 -0.030206 0.174671 22.922076 35.166263 -8.613527 -14.595330 13.161232 5.003264 20.438733 0.006974 5 Cu 7.765506 11.167872 2.302124 1.009250 50.098691 0.87364551E+03 0.22762865E+05 11.618396 10.115005 1.412306 2.413253 0.997951 37.799166 90.514445 0.535286 0.439166 -1.128193 0.056900 -0.001607 -0.064492 0.086019 0.067737 -0.030433 -0.011194 -0.084981 -0.183897 -0.079412 -0.034683 0.114095 13.019267 10.990701 -0.130245 -2.544147 15.837241 2.321059 12.229858 0.665374 6 Cu 6.333802 2.777558 0.767181 1.089222 44.815412 0.67993293E+03 0.16709986E+05 10.898099 8.968401 1.147257 2.343999 0.999336 36.398297 85.826619 0.561825 0.443604 -1.120614 0.016381 -0.049654 -0.022646 0.056980 0.065048 -0.026340 -0.091942 0.148844 0.068379 -0.147860 0.019988 0.127872 12.570178 12.222737 2.192525 3.866878 8.134769 -1.912152 17.353028 -0.468431 7 Cu 6.965092 5.277881 3.860478 0.918124 52.918435 0.83374204E+03 0.21594348E+05 12.192169 9.967726 1.322056 2.352934 0.998922 39.626014 96.397651 0.529183 0.446881 -1.116863 0.101221 0.006472 -0.014427 0.102449 0.025540 -0.041992 -0.064073 -0.119446 -0.079586 -0.083256 -0.031972 0.115228 14.135117 11.294153 0.112216 -4.338447 20.469724 -0.822528 10.641473 0.505545 8 Cu 13.565182 10.645999 10.878427 0.553524 92.977268 0.14308196E+04 0.42817880E+05 18.366423 13.600192 0.616564 2.013242 0.999339 48.996332 132.125651 0.422211 0.484771 -1.084102 0.021236 0.019130 0.011127 0.030671 -0.087144 -0.042403 0.128426 0.027226 0.027224 -0.144426 -0.030200 0.174625 22.921461 35.165151 -8.613254 -14.594830 13.160976 5.003127 20.438257 0.006880 9 P 7.633166 10.937682 7.732370 1.226275 61.732483 0.10861996E+04 0.32013704E+05 13.770714 11.401602 0.056097 1.805608 0.998977 51.560915 164.422652 0.463048 0.448801 -1.047457 0.114233 -0.022026 -0.031371 0.120492 -0.037950 0.019667 0.061080 0.039854 0.206985 -0.100626 0.006370 0.094256 15.589916 14.062543 2.093896 1.366410 16.650065 1.626886 16.057140 0.002395 10 P 5.501590 9.713095 9.416510 1.227721 73.123425 0.13049523E+04 0.40009643E+05 14.266133 11.556598 0.122265 1.817942 0.999138 51.947698 165.465220 0.520522 0.383793 -1.096233 -0.082155 -0.130873 0.105613 0.187167 0.040673 0.045992 0.005540 -0.095117 0.072287 -0.089955 0.024275 0.065680 16.105301 18.673904 -0.315035 -0.423722 15.409959 0.943296 14.232041 0.000404 11 P 6.946527 5.152440 9.361769 1.286120 70.769129 0.12222726E+04 0.36820515E+05 13.924357 11.199812 0.169073 1.846796 0.999191 49.821561 156.662271 0.528323 0.384844 -1.096850 0.138216 0.031349 -0.047945 0.149617 -0.054861 0.027859 0.042735 -0.015646 -0.030275 -0.083680 0.019523 0.064157 15.911778 11.591452 1.139796 -0.047266 18.227509 -2.927332 17.916372 0.005573 12 P 4.818243 3.851542 10.993499 1.256386 71.391191 0.11885716E+04 0.35776531E+05 14.502364 11.385539 0.033912 1.795805 0.999145 51.854678 166.317064 0.497531 0.408990 -1.073627 -0.061669 -0.119500 0.106749 0.171693 0.041233 0.058614 0.013778 -0.022730 0.008866 -0.071018 -0.005463 0.076480 16.851517 16.946421 -1.145779 0.092683 14.001823 0.580925 19.606309 0.002601 13 P 6.909853 2.187891 3.914519 1.226268 61.732921 0.10862121E+04 0.32014126E+05 13.770719 11.401623 0.056129 1.805617 0.998977 51.560801 164.421831 0.463051 0.448797 -1.047460 -0.114232 0.022027 0.031369 0.120491 -0.037953 0.019670 0.061076 0.039845 0.206961 -0.100622 0.006375 0.094247 15.589915 14.062575 2.093909 1.366425 16.649957 1.626896 16.057213 0.002360 14 P 9.041429 3.412478 2.230379 1.227732 73.122802 0.13049332E+04 0.40008931E+05 14.266087 11.556534 0.122248 1.817939 0.999138 51.947384 165.464192 0.520522 0.383794 -1.096231 0.082149 0.130868 -0.105611 0.187159 0.040663 0.045988 0.005543 -0.095104 0.072262 -0.089940 0.024267 0.065672 16.105286 18.673998 -0.315012 -0.423679 15.409856 0.943295 14.232004 0.000423 15 P 7.596492 7.973133 2.285120 1.286132 70.769246 0.12222792E+04 0.36820713E+05 13.924289 11.199786 0.169131 1.846812 0.999191 49.821425 156.661128 0.528329 0.384840 -1.096855 -0.138217 -0.031350 0.047944 0.149618 -0.054854 0.027865 0.042739 -0.015648 -0.030298 -0.083681 0.019528 0.064153 15.911663 11.591373 1.139781 -0.047268 18.227444 -2.927242 17.916170 0.005561 16 P 9.724776 9.274031 0.653390 1.256376 71.391929 0.11885892E+04 0.35777187E+05 14.502440 11.385609 0.033923 1.795805 0.999145 51.855002 166.318289 0.497531 0.408989 -1.073628 0.061669 0.119497 -0.106750 0.171693 0.041231 0.058616 0.013781 -0.022729 0.008880 -0.071018 -0.005464 0.076482 16.851586 16.946399 -1.145809 0.092678 14.001917 0.580956 19.606442 0.002562 17 H 4.914679 12.318911 9.232489 0.376812 0.491031 0.31621911E+01 0.25229755E+02 1.134223 1.129120 -1.182415 2.465398 0.999955 2.383881 6.521188 0.507759 1.511901 -0.663421 -0.020186 0.006925 0.018156 0.028019 -0.004651 -0.010126 0.013154 -0.001656 -0.014323 -0.016473 -0.002322 0.018794 1.127279 1.228621 -0.006565 -0.164919 1.027877 0.037229 1.125339 0.000037 18 H 4.175081 6.271341 10.758231 0.366078 0.537872 0.35296477E+01 0.29103386E+02 1.224585 1.206864 -1.232422 2.424521 0.999707 2.598252 7.354411 0.480040 1.547449 -0.656017 -0.012568 0.008571 0.021187 0.026082 -0.005959 -0.012330 0.008241 -0.018326 0.013829 -0.018228 -0.001189 0.019417 1.224471 1.188575 -0.009524 -0.224066 1.115362 -0.012289 1.369476 0.000183 19 H 4.028928 11.116159 7.232718 0.125226 1.064183 0.84287657E+01 0.85239521E+02 1.825915 1.774313 -1.435184 2.194637 0.991489 3.981616 11.944596 0.432415 1.400645 -0.681680 -0.020858 0.008389 0.012118 0.025540 -0.003777 -0.004879 0.001758 0.000021 -0.008845 -0.006144 -0.001329 0.007474 1.852699 2.454628 -0.137479 -0.128248 1.525324 -0.009699 1.578145 0.000009 20 H 4.944732 9.967831 6.695796 0.125626 0.953509 0.74770762E+01 0.73634824E+02 1.718231 1.689402 -1.359980 2.233888 0.991446 3.935386 11.780917 0.434500 1.431414 -0.675676 0.004715 -0.026554 -0.005258 0.027477 0.002786 -0.003552 0.003503 -0.006188 0.003600 -0.007325 0.001913 0.005412 1.728836 1.483925 0.008457 0.006910 2.204192 0.116353 1.498391 -0.000025 21 H 6.178603 10.296528 4.711167 0.109732 0.950226 0.69231517E+01 0.66407490E+02 1.670964 1.596991 -1.096564 2.367394 0.996200 3.624716 10.463617 0.462233 1.381441 -0.686559 0.014833 -0.044516 0.004261 0.047115 -0.003311 -0.000544 -0.003930 -0.021312 -0.014716 -0.009067 -0.005297 0.014364 1.693172 1.428121 -0.224268 -0.072439 2.199208 0.001704 1.452186 0.000635 22 H 3.569352 2.902092 2.799912 0.091528 1.339250 0.10316869E+02 0.10869616E+03 2.059877 1.919472 -1.284186 2.265374 0.993576 3.915193 11.619357 0.434103 1.339204 -0.695997 0.016919 0.030103 -0.034345 0.048703 -0.003191 -0.009529 -0.010121 -0.032074 0.004369 -0.022197 0.001471 0.020725 2.104418 1.804617 0.107449 -0.371465 1.892850 -0.442124 2.615787 0.000740 23 H 2.424394 3.928804 4.450276 0.120293 0.957950 0.66889668E+01 0.62732810E+02 1.601901 1.510235 -0.734674 2.536496 0.999844 3.282438 8.953274 0.510751 1.278678 -0.709761 -0.008463 0.035560 -0.005565 0.036975 -0.007396 -0.008624 -0.006368 -0.017803 0.002515 -0.017767 0.005327 0.012440 1.641267 1.455814 -0.278309 0.000935 2.180166 0.004788 1.287822 0.000396 24 H 1.814048 2.717466 6.376672 0.115771 0.977088 0.72547313E+01 0.69402135E+02 1.618169 1.571585 -0.806185 2.500708 0.999607 3.347056 9.206693 0.501498 1.276690 -0.710364 -0.014975 0.014779 0.029479 0.036217 -0.004800 -0.011766 0.003019 -0.007117 0.002770 -0.013783 0.000457 0.013327 1.620137 1.587833 -0.191166 -0.206114 1.590487 0.203554 1.682090 0.000065 25 H 3.310959 4.636638 8.722355 0.140959 1.081959 0.87683975E+01 0.88575255E+02 1.793202 1.773168 -1.050723 2.394975 0.995708 3.559304 10.295346 0.450924 1.344655 -0.696279 -0.024663 -0.001569 0.010277 0.026765 0.002004 -0.001128 -0.002368 0.018257 -0.019245 -0.008562 -0.004093 0.012654 1.786637 2.120076 0.047680 -0.159352 1.560192 -0.045530 1.679645 0.000121 26 H 4.477458 3.739077 8.188928 0.141391 0.935657 0.71789227E+01 0.70310074E+02 1.723310 1.675574 -1.566055 2.143962 0.991189 3.994298 12.107379 0.426431 1.466557 -0.668467 0.006087 -0.027814 -0.007008 0.029322 -0.000034 -0.003043 0.003992 -0.008242 0.006747 -0.006535 -0.000467 0.007002 1.749240 1.450083 -0.128281 -0.014924 2.239918 0.120595 1.557718 -0.000164 27 H 2.958857 6.922968 7.632206 0.121710 1.046918 0.78735836E+01 0.76835192E+02 1.698137 1.641535 -0.832981 2.495375 0.999394 3.345217 9.276015 0.489057 1.283392 -0.709846 -0.018321 0.015014 0.031006 0.039019 -0.006827 -0.011638 -0.001959 -0.002898 0.008687 -0.014947 0.002304 0.012643 1.696678 1.815370 -0.244847 -0.284664 1.583739 0.126741 1.690926 0.000052 28 H 3.219490 8.090470 5.648741 0.113809 0.980356 0.67062317E+01 0.63011430E+02 1.631334 1.513408 -0.759366 2.516877 0.999673 3.358428 9.205332 0.508980 1.280752 -0.708616 -0.021383 0.030641 -0.005237 0.037729 -0.013480 -0.006412 -0.009125 -0.005478 0.015159 -0.020794 0.007487 0.013306 1.698929 1.758998 -0.501446 0.097156 2.034528 -0.101663 1.303262 0.000383 29 H 4.841063 7.484123 4.142798 0.108687 1.097141 0.79227453E+01 0.77165244E+02 1.726169 1.624355 -0.871745 2.469850 0.999099 3.355691 9.190547 0.503550 1.248871 -0.717202 0.005747 0.033164 -0.041000 0.053046 -0.009207 -0.002308 -0.014454 -0.015100 0.022145 -0.018874 -0.001953 0.020826 1.748515 1.505511 0.083552 -0.206298 1.723064 -0.430921 2.016969 0.000411 30 H 5.769656 4.391365 6.349884 0.123434 0.855599 0.60359809E+01 0.56311902E+02 1.597288 1.521175 -1.159158 2.348244 0.995985 3.597557 10.462202 0.456680 1.437613 -0.675340 0.024736 -0.041448 0.008711 0.049048 -0.007886 0.002204 -0.007965 -0.008967 -0.013110 -0.009302 -0.005349 0.014651 1.632326 1.532346 -0.379142 -0.041826 1.931362 -0.009462 1.433270 0.000613 31 H 9.628340 0.806662 2.414400 0.376806 0.491044 0.31623127E+01 0.25230995E+02 1.134248 1.129145 -1.182417 2.465393 0.999955 2.383933 6.521388 0.507751 1.511910 -0.663420 0.020186 -0.006924 -0.018156 0.028019 -0.004651 -0.010126 0.013155 -0.001658 -0.014324 -0.016472 -0.002322 0.018794 1.127304 1.228650 -0.006565 -0.164925 1.027898 0.037231 1.125364 0.000045 32 H 10.367938 6.854232 0.888658 0.366082 0.537854 0.35294961E+01 0.29101816E+02 1.224559 1.206839 -1.232396 2.424539 0.999707 2.598193 7.354197 0.480045 1.547451 -0.656017 0.012570 -0.008571 -0.021186 0.026083 -0.005960 -0.012331 0.008240 -0.018324 0.013830 -0.018228 -0.001189 0.019418 1.224445 1.188550 -0.009523 -0.224058 1.115340 -0.012289 1.369445 0.000179 33 H 10.514091 2.009414 4.414171 0.125219 1.064195 0.84288930E+01 0.85241108E+02 1.825927 1.774325 -1.435184 2.194634 0.991489 3.981648 11.944703 0.432415 1.400642 -0.681680 0.020857 -0.008389 -0.012118 0.025539 -0.003777 -0.004879 0.001758 0.000022 -0.008846 -0.006144 -0.001329 0.007473 1.852712 2.454648 -0.137481 -0.128249 1.525333 -0.009699 1.578155 0.000015 34 H 9.598287 3.157742 4.951093 0.125618 0.953513 0.74771162E+01 0.73635295E+02 1.718236 1.689406 -1.359972 2.233890 0.991446 3.935395 11.780939 0.434499 1.431414 -0.675676 -0.004716 0.026554 0.005258 0.027477 0.002786 -0.003552 0.003503 -0.006188 0.003600 -0.007325 0.001913 0.005412 1.728841 1.483928 0.008457 0.006910 2.204200 0.116354 1.498395 -0.000029 35 H 8.364416 2.829045 6.935722 0.109726 0.950229 0.69231740E+01 0.66407773E+02 1.670970 1.596996 -1.096572 2.367390 0.996200 3.624727 10.463663 0.462231 1.381445 -0.686558 -0.014833 0.044516 -0.004260 0.047115 -0.003311 -0.000544 -0.003930 -0.021314 -0.014715 -0.009067 -0.005297 0.014365 1.693178 1.428125 -0.224270 -0.072440 2.199218 0.001704 1.452191 0.000632 36 H 10.973667 10.223481 8.846977 0.091523 1.339264 0.10317005E+02 0.10869796E+03 2.059893 1.919485 -1.284185 2.265373 0.993576 3.915219 11.619457 0.434102 1.339205 -0.695997 -0.016918 -0.030102 0.034345 0.048702 -0.003192 -0.009528 -0.010121 -0.032072 0.004372 -0.022196 0.001472 0.020724 2.104435 1.804630 0.107450 -0.371470 1.892864 -0.442130 2.615811 0.000747 37 H 12.118625 9.196769 7.196613 0.120286 0.957957 0.66890225E+01 0.62733477E+02 1.601910 1.510243 -0.734675 2.536494 0.999844 3.282455 8.953337 0.510748 1.278681 -0.709760 0.008462 -0.035560 0.005564 0.036974 -0.007397 -0.008624 -0.006368 -0.017803 0.002515 -0.017767 0.005327 0.012440 1.641276 1.455822 -0.278312 0.000935 2.180180 0.004788 1.287828 0.000398 38 H 12.728971 10.408107 5.270217 0.115764 0.977094 0.72547975E+01 0.69402940E+02 1.618179 1.571594 -0.806189 2.500705 0.999607 3.347072 9.206754 0.501495 1.276693 -0.710363 0.014974 -0.014779 -0.029479 0.036217 -0.004800 -0.011766 0.003019 -0.007117 0.002770 -0.013784 0.000457 0.013327 1.620147 1.587843 -0.191167 -0.206117 1.590496 0.203556 1.682101 0.000075 39 H 11.232060 8.488935 2.924534 0.140961 1.081944 0.87682317E+01 0.88573150E+02 1.793185 1.773152 -1.050717 2.394981 0.995708 3.559266 10.295207 0.450926 1.344656 -0.696279 0.024664 0.001569 -0.010276 0.026765 0.002003 -0.001128 -0.002368 0.018258 -0.019246 -0.008561 -0.004093 0.012655 1.786621 2.120055 0.047680 -0.159350 1.560178 -0.045529 1.679629 0.000121 40 H 10.065561 9.386496 3.457961 0.141397 0.935643 0.71787946E+01 0.70308510E+02 1.723294 1.675559 -1.566047 2.143969 0.991189 3.994259 12.107236 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0.79228228E+01 0.77166287E+02 1.726184 1.624369 -0.871747 2.469849 0.999099 3.355713 9.190663 0.503544 1.248880 -0.717200 -0.005748 -0.033164 0.041000 0.053046 -0.009207 -0.002309 -0.014454 -0.015100 0.022145 -0.018874 -0.001953 0.020827 1.748530 1.505523 0.083553 -0.206301 1.723080 -0.430926 2.016988 0.000406 44 H 8.773363 8.734208 5.297005 0.123437 0.855601 0.60360019E+01 0.56312166E+02 1.597291 1.521179 -1.159165 2.348241 0.995985 3.597567 10.462248 0.456679 1.437614 -0.675339 -0.024736 0.041448 -0.008711 0.049048 -0.007886 0.002204 -0.007965 -0.008967 -0.013109 -0.009302 -0.005349 0.014651 1.632330 1.532349 -0.379143 -0.041826 1.931366 -0.009462 1.433273 0.000618 45 C 5.869484 11.068819 8.195916 -0.158980 30.429385 0.53177002E+03 0.13110940E+05 9.245736 8.379630 -0.383845 1.865650 0.996344 30.611941 89.304276 0.501694 0.495173 -1.021951 -0.106621 0.189814 -0.043475 0.222007 0.009956 0.058330 0.093738 -0.102355 0.054300 -0.104232 -0.031580 0.135811 9.920179 9.999124 -0.095168 1.465345 8.957128 -0.240246 10.804285 -0.004266 46 C 4.935150 10.901716 6.960181 -0.297720 31.022224 0.50968449E+03 0.12602671E+05 8.781884 7.593804 -0.514184 1.799363 0.997047 32.737814 99.951135 0.583843 0.424276 -1.047974 0.071873 0.049563 0.027766 0.091615 0.010468 -0.003220 0.009273 -0.040287 0.007328 -0.025015 0.000389 0.024626 9.499463 8.934871 0.299483 1.121781 7.854916 -2.155821 11.708601 0.001221 47 C 5.279170 11.743772 5.741916 0.120425 29.152010 0.40392451E+03 0.93100795E+04 8.407729 6.840834 -0.065979 2.006363 0.999350 25.875291 73.315402 0.611651 0.434459 -1.054467 0.016415 -0.012162 0.063050 0.066277 0.012976 -0.010403 -0.018418 0.000094 0.033706 -0.020522 -0.009604 0.030126 9.194233 6.407375 -1.147191 -2.202119 9.575774 -2.422856 11.599548 0.003394 48 C 5.961110 11.200882 4.673897 0.042154 26.549398 0.36319549E+03 0.82190720E+04 7.914199 6.518542 -0.065714 1.992789 0.999046 27.007284 77.886795 0.616924 0.438724 -1.043285 0.049624 0.034685 -0.041607 0.073463 0.019982 0.064804 -0.006393 0.002258 -0.093938 -0.079378 0.014180 0.065199 8.509141 6.199709 -0.908681 -3.012139 8.471399 -0.772007 10.856314 0.001000 49 C 3.316627 2.404276 3.544148 0.073177 25.273677 0.34579305E+03 0.77763103E+04 7.752899 6.412819 -0.120686 1.972167 0.999159 27.289559 80.007269 0.610711 0.445977 -1.032801 0.027683 -0.041102 0.030764 0.058327 0.026326 0.024755 -0.026971 0.015650 -0.025957 -0.053094 0.020512 0.032583 8.244317 6.738677 -1.839411 -2.690665 8.784332 0.033124 9.209941 0.001479 50 C 2.641215 3.027275 4.528310 -0.122587 28.723716 0.41661272E+03 0.96852800E+04 8.130960 6.817256 0.440162 2.131598 0.999565 28.349218 80.894247 0.629808 0.418329 -1.063585 0.007828 -0.014670 0.025331 0.030301 -0.008918 0.008749 -0.021533 0.000953 -0.036104 -0.026679 -0.000617 0.027296 8.602006 7.024887 -1.801763 -2.435520 9.670928 -0.058238 9.110203 0.003477 51 C 2.267587 2.302869 5.677858 -0.084893 27.308406 0.42377771E+03 0.99174481E+04 7.965808 6.973594 0.134582 2.041472 0.998532 28.322755 81.718456 0.608188 0.430335 -1.053584 0.029882 0.024148 -0.000804 0.038428 0.009418 0.012233 0.003001 0.077054 0.023498 -0.043624 0.003093 0.040531 8.236331 6.390911 -1.370975 -1.283864 9.818697 -1.634534 8.499384 -0.001701 52 C 5.121256 5.079565 9.636636 -0.166152 31.496907 0.54990934E+03 0.13652441E+05 9.320071 8.400275 -0.344727 1.879019 0.995930 30.642689 89.278441 0.512696 0.481202 -1.030790 -0.135279 0.165705 -0.092657 0.233118 -0.006649 0.037236 0.066982 -0.168945 -0.029134 -0.102424 -0.021284 0.123708 10.125924 8.968307 0.212003 1.399636 9.306602 -0.482490 12.102862 0.001304 53 C 4.238063 4.645963 8.437006 -0.287335 30.323181 0.47976848E+03 0.11679451E+05 8.652171 7.364564 -0.515910 1.812152 0.996362 31.831616 96.282721 0.593501 0.423930 -1.048678 0.053476 0.067830 0.028631 0.090996 0.016108 0.002165 0.004502 -0.017106 0.001855 -0.018558 -0.000698 0.019256 9.541583 7.007149 0.452546 1.357524 8.789133 -1.936062 12.828468 0.000541 54 C 4.358194 5.525275 7.216412 0.137859 29.924284 0.39623867E+03 0.90929502E+04 8.618847 6.810601 -0.031552 2.027650 0.999340 25.455458 72.065638 0.608013 0.438981 -1.051304 0.015299 -0.005754 0.068667 0.070586 0.016146 0.001620 -0.007375 -0.027512 0.045771 -0.029316 0.008579 0.020737 9.676645 7.206759 -2.381425 -0.855521 9.955328 -3.352170 11.867849 0.003558 55 C 3.583123 6.646781 6.999780 -0.082633 27.863981 0.40869518E+03 0.94856060E+04 8.062659 6.825498 0.121990 2.036764 0.998974 28.247034 81.370071 0.617362 0.427465 -1.054527 0.026484 0.046926 0.007885 0.054457 0.025510 0.008069 0.015610 0.003324 0.038049 -0.032764 -0.000286 0.033050 8.534041 7.500223 -2.810818 -0.272114 9.735727 -2.294651 8.366172 -0.001843 56 C 3.756395 7.352011 5.824609 -0.131723 29.749491 0.43068450E+03 0.10092217E+05 8.312466 6.927901 0.320724 2.082230 0.999748 28.827888 82.488581 0.625466 0.417903 -1.064246 0.015177 -0.004066 0.031966 0.035619 -0.023033 0.001153 -0.007024 -0.027083 0.020717 -0.030342 0.004689 0.025653 8.857825 8.719563 -2.895894 -1.472463 9.351190 -1.302513 8.502723 0.002876 57 C 4.714727 6.976146 4.911493 0.058754 25.628216 0.34670350E+03 0.77237283E+04 7.590482 6.267177 0.226100 2.076913 0.999726 26.624506 75.176572 0.647173 0.424832 -1.056002 0.036785 -0.032598 0.027173 0.056161 0.018536 0.027971 -0.024286 -0.026428 0.008023 -0.049468 0.016960 0.032507 8.060447 7.766062 -2.281024 -2.174432 8.481227 -1.035948 7.934052 0.000789 58 C 5.272520 5.167568 6.227592 0.040612 27.032336 0.38007016E+03 0.87180160E+04 8.117459 6.754145 -0.137110 1.972692 0.998370 27.324359 79.899026 0.593258 0.450099 -1.034387 0.022040 0.030603 -0.041743 0.056256 0.024074 0.054902 0.010119 -0.041247 -0.066241 -0.071822 0.011046 0.060776 8.728741 6.893009 -1.638647 -2.519721 8.480270 -0.993078 10.812943 0.000482 59 C 8.673535 2.056754 3.450973 -0.158980 30.429313 0.53176861E+03 0.13110896E+05 9.245717 8.379615 -0.383848 1.865651 0.996344 30.611864 89.304008 0.501695 0.495173 -1.021951 0.106620 -0.189815 0.043472 0.222008 0.009958 0.058330 0.093737 -0.102353 0.054309 -0.104231 -0.031580 0.135811 9.920159 9.999111 -0.095158 1.465334 8.957082 -0.240246 10.804284 -0.004269 60 C 9.607869 2.223857 4.686708 -0.297718 31.022148 0.50968287E+03 0.12602621E+05 8.781869 7.593791 -0.514179 1.799365 0.997047 32.737780 99.951007 0.583844 0.424276 -1.047974 -0.071873 -0.049563 -0.027766 0.091614 0.010469 -0.003221 0.009272 -0.040287 0.007326 -0.025015 0.000389 0.024626 9.499447 8.934856 0.299489 1.121767 7.854898 -2.155803 11.708588 0.001222 61 C 9.263849 1.381801 5.904973 0.120425 29.151919 0.40392306E+03 0.93100371E+04 8.407713 6.840823 -0.065974 2.006365 0.999350 25.875232 73.315187 0.611651 0.434460 -1.054467 -0.016417 0.012162 -0.063050 0.066278 0.012977 -0.010402 -0.018418 0.000096 0.033705 -0.020524 -0.009602 0.030126 9.194214 6.407362 -1.147185 -2.202119 9.575757 -2.422846 11.599523 0.003392 62 C 8.581909 1.924691 6.972992 0.042150 26.549426 0.36319603E+03 0.82190902E+04 7.914216 6.518556 -0.065735 1.992783 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10.822704 5.969031 -0.084892 27.308316 0.42377580E+03 0.99173902E+04 7.965782 6.973571 0.134592 2.041476 0.998532 28.322691 81.718161 0.608190 0.430334 -1.053585 -0.029885 -0.024148 0.000802 0.038430 0.009418 0.012233 0.003002 0.077053 0.023499 -0.043624 0.003094 0.040530 8.236303 6.390888 -1.370964 -1.283867 9.818662 -1.634530 8.499361 -0.001685 66 C 9.421763 8.046008 2.010253 -0.166151 31.496974 0.54991103E+03 0.13652488E+05 9.320061 8.400271 -0.344726 1.879019 0.995930 30.642674 89.278301 0.512698 0.481200 -1.030791 0.135280 -0.165703 0.092659 0.233117 -0.006651 0.037233 0.066980 -0.168945 -0.029143 -0.102421 -0.021285 0.123707 10.125906 8.968267 0.211980 1.399642 9.306607 -0.482493 12.102844 0.001299 67 C 10.304956 8.479610 3.209883 -0.287335 30.323086 0.47976669E+03 0.11679392E+05 8.652151 7.364551 -0.515910 1.812154 0.996362 31.831473 96.282107 0.593502 0.423930 -1.048678 -0.053474 -0.067831 -0.028631 0.090996 0.016108 0.002168 0.004503 -0.017106 0.001856 -0.018559 -0.000698 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0.620382 0.371841 -1.126392 -0.057113 -0.048323 -0.009658 0.075434 -0.006598 0.026250 -0.005920 -0.001007 0.008330 -0.025943 -0.003426 0.029369 11.855849 8.106920 1.072917 3.917384 8.209797 -0.155723 19.250830 -0.028914 101 O 9.368773 10.630220 1.259029 -0.716493 49.393262 0.90189058E+03 0.24738154E+05 10.959849 9.522998 -0.373628 1.886541 0.996029 31.692694 89.739702 0.592199 0.377072 -1.122192 0.040207 0.064888 0.009108 0.076877 -0.009217 -0.027623 0.029740 0.056133 -0.020505 -0.048016 -0.004733 0.052749 12.051849 9.099211 -2.651699 -1.689095 15.808239 4.674105 11.248098 0.051549 102 O 11.198501 9.233053 0.310972 -0.687221 50.133680 0.75804758E+03 0.19929788E+05 11.087780 8.640815 -0.127250 1.973106 0.996734 30.736005 85.499268 0.630748 0.369355 -1.126822 0.044918 0.053071 0.001471 0.069544 -0.017569 0.000840 0.022314 0.013656 -0.008707 -0.031306 0.004465 0.026841 13.019008 20.179430 -2.772882 -6.262030 7.740818 1.707486 11.136778 0.003073 103 O 9.964832 11.237368 11.107638 -0.808238 63.077101 0.10555459E+04 0.30196214E+05 12.950414 10.296532 -0.468223 1.816355 0.997548 34.511988 100.689554 0.568453 0.376648 -1.119459 0.000070 0.005189 -0.040078 0.040413 0.015259 0.011773 0.019387 0.032825 0.013758 -0.031130 -0.001917 0.033047 15.234239 15.261709 1.536158 7.792105 8.735466 0.089898 21.705542 -0.023149 104 O 9.863844 6.750032 1.526907 -0.479297 25.214829 0.44992856E+03 0.10472510E+05 6.990405 6.723736 -0.252609 2.003994 0.993803 26.473374 71.267079 0.698377 0.376798 -1.111603 -0.072317 0.088182 0.080555 0.139624 -0.050716 -0.101817 0.085676 -0.148111 0.006294 -0.145669 -0.026423 0.172092 7.026334 5.576549 -0.477948 -1.196928 8.796221 0.294938 6.706232 0.000703 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 1.827592 The total net atomic charge of the unit cell is 0.000000 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= 6432 The rms potential error without charges in kcal/mol is= 6.76560 The rms potential error with partial charges in kcal/mol is= 1.85854 The RRMSE value at monopole order= 0.27470 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.84125 The RRMSE value at monopole order with cloud penetration is= 0.27215 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.70452 The RRMSE value at dipole order= 0.10413 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.69291 The RRMSE value at dipole order with cloud penetration= 0.10242 ****************************************************** 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.