240 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 9.700800 0.000000 0.000000 }, { -4.850524 20.295935 0.000000 }, { 0.000000 -6.384748 23.912287 }] Cu -1.364903 15.875075 0.250840 0.350317 Cu 2.030580 8.276100 22.999077 0.429386 Cu 1.018589 14.297613 2.589222 0.350300 Cu 3.485568 1.228486 11.705304 0.349883 Cu 6.881033 2.442713 12.869354 0.429198 Cu 5.869049 2.805948 9.366921 0.350640 Cu 6.215179 -1.963888 23.661447 0.350317 Cu 2.819696 5.635087 0.913210 0.429386 Cu 3.831687 -0.386426 21.323065 0.350303 Cu 1.364708 12.682701 12.206983 0.349886 Cu -2.030757 11.468474 11.042933 0.429198 Cu -1.018773 11.105239 14.545366 0.350642 Mo 1.168069 16.409347 0.957448 0.507902 Mo 6.018548 0.694214 10.998696 0.503615 Mo 3.682207 -2.498160 22.954839 0.507896 Mo -1.168272 13.216973 12.913591 0.503605 H 5.839793 14.253832 0.934970 0.087287 H 4.866816 12.253007 0.447160 0.126432 H -2.030445 5.360347 21.564100 0.120974 H -1.105002 7.322863 22.195385 0.096619 H 2.999437 2.181070 22.738194 0.079850 H 3.738624 4.256694 23.249917 0.130312 H 7.330840 3.177786 21.772137 0.124115 H 6.410247 1.136598 21.298674 0.087070 H 5.492489 16.724921 1.044967 0.078631 H 4.146007 18.505035 1.097574 0.100997 H -3.043263 13.974192 22.642545 0.111662 H -1.625966 12.166078 22.786018 0.088836 H 3.439802 10.794238 21.903655 0.077127 H 4.961856 11.439525 20.323053 0.125644 H 5.722424 7.576214 19.665465 0.129559 H 4.130523 7.074047 21.226937 0.088767 H -1.470744 12.225259 17.365103 0.089212 H -2.630960 11.742208 19.235044 0.122741 H 6.109485 8.241103 17.616182 0.121410 H -2.183729 8.767621 15.841890 0.085364 H 0.989446 2.849729 11.021173 0.085232 H 0.016443 4.850554 11.508984 0.128475 H 2.819966 5.358466 14.304330 0.120070 H 3.745436 3.395950 13.673046 0.096875 H -1.850986 8.537743 13.130237 0.081028 H -1.111772 6.462119 12.618514 0.129307 H 2.480425 7.541027 14.096293 0.121803 H 1.559806 9.582215 14.569756 0.087635 H 0.642173 0.378640 10.911177 0.077323 H 8.996513 -1.401474 10.858570 0.099037 H 1.807257 -3.255379 13.225886 0.113271 H 3.224533 -1.447265 13.082412 0.087047 H 8.290281 -0.075425 13.964776 0.077786 H 0.111538 -0.720712 15.545378 0.126198 H 0.872056 3.142599 16.202966 0.127568 H -0.719846 3.644766 14.641493 0.088147 H 3.379738 -1.506446 18.503328 0.086642 H 2.219522 -1.023395 16.633387 0.123246 H 1.259119 2.477710 18.252249 0.122656 H 2.666705 1.951192 20.026540 0.084120 H -0.989517 -0.342645 22.977317 0.087286 H -0.016540 1.658180 23.465127 0.126432 H 6.880721 8.550840 2.348187 0.120974 H 5.955278 6.588324 1.716902 0.096619 H 1.850839 11.730117 1.174093 0.079850 H 1.111652 9.654493 0.662370 0.130312 H -2.480564 10.733401 2.140150 0.124115 H -1.559971 12.774589 2.613613 0.087070 H -0.642213 -2.813734 22.867320 0.078631 H 0.704269 -4.593848 22.814713 0.100997 H 7.893539 -0.063005 1.269742 0.111662 H 6.476242 1.745109 1.126269 0.088835 H 1.410474 3.116949 2.008632 0.077127 H -0.111580 2.471662 3.589234 0.125644 H -0.872148 6.334973 4.246822 0.129560 H 0.719753 6.837140 2.685350 0.088767 H 6.321020 1.685928 6.547184 0.089213 H 7.481236 2.168979 4.677243 0.122741 H -1.259209 5.670084 6.296105 0.121410 H 7.034005 5.143566 8.070397 0.085364 H 3.860830 11.061458 12.891114 0.085232 H 4.833833 9.060633 12.403303 0.128475 H 2.030310 8.552721 9.607957 0.120070 H 1.104840 10.515237 10.239241 0.096875 H 6.701262 5.373444 10.782050 0.081028 H 5.962048 7.449068 11.293773 0.129307 H 2.369851 6.370160 9.815994 0.121803 H 3.290470 4.328972 9.342531 0.087634 H 4.208103 13.532547 13.001110 0.077324 H -4.146237 15.312661 13.053717 0.099037 H 3.043019 17.166566 10.686401 0.113271 H 1.625743 15.358452 10.829875 0.087047 H -3.440005 13.986612 9.947511 0.077786 H 4.738738 14.631899 8.366909 0.126198 H 3.978220 10.768588 7.709321 0.127568 H 5.570122 10.266421 9.270794 0.088147 H 1.470538 15.417633 5.408959 0.086642 H 2.630754 14.934582 7.278900 0.123245 H 3.591157 11.433477 5.660038 0.122655 H 2.183571 11.959995 3.885747 0.084120 C 6.237530 13.718936 0.286947 0.084833 C 5.638999 12.512676 -0.002391 -0.178251 C 6.195831 5.307926 22.946231 0.106023 C -2.401990 5.833180 22.274295 -0.179830 C -1.862633 7.022023 22.642545 0.086206 C 3.878328 2.400262 22.525374 0.095681 C 4.314856 3.648323 22.848190 -0.175934 C 5.631253 4.001425 22.573199 0.101448 C 6.437397 3.008062 21.973001 -0.189022 C 5.868938 1.785912 21.688444 0.081448 C -3.917291 17.495464 0.609763 0.100014 C 4.950204 18.552586 0.633676 -0.192079 C -4.412044 19.664909 -0.014347 0.110471 C -3.270258 13.253493 23.182962 -0.198752 C -2.431133 12.143694 23.249917 0.072890 C 3.899625 10.135317 21.437365 0.088941 C 4.813439 10.537590 20.485656 -0.193661 C 5.508024 9.565711 19.773070 0.111447 C 5.257750 8.262225 20.091104 -0.184813 C 4.309012 7.970303 21.047595 0.099264 C -1.895634 11.401290 17.410536 0.077395 C -2.608643 11.125503 18.539196 -0.189964 C -3.309034 9.914386 18.658758 0.105162 C -3.151874 9.062975 17.609008 -0.182127 C -2.329246 9.406660 16.504260 0.091127 C 1.293048 5.456770 21.841483 0.302977 C 1.387175 3.384625 11.669196 0.086795 C 0.788627 4.590885 11.958535 -0.182248 C 1.345447 5.410887 12.922200 0.106798 C 2.448430 4.885633 13.594135 -0.178298 C 2.987802 3.696790 13.225886 0.082683 C -0.972093 8.318551 13.343056 0.093893 C -0.535549 7.070490 13.020240 -0.173265 C 0.780852 6.717388 13.295232 0.101573 C 1.586981 7.710751 13.895430 -0.186897 C 1.018506 8.932901 14.179986 0.083366 C 0.933201 -0.391903 11.346380 0.100110 C 0.099909 -1.449025 11.322468 -0.187611 C 0.438472 -2.561348 11.970491 0.108442 C 1.580255 -2.534680 12.685468 -0.202078 C 2.419368 -1.424881 12.618514 0.078393 C -0.950706 0.583496 14.431065 0.089258 C -0.036889 0.181223 15.382774 -0.196914 C 0.657681 1.153102 16.095360 0.110695 C 0.407393 2.456588 15.777327 -0.181368 C -0.541346 2.748510 14.820835 0.099814 C 2.954838 -0.682477 18.457894 0.082760 C 2.241829 -0.406690 17.329234 -0.192389 C 1.541424 0.804427 17.209673 0.107590 C 1.698570 1.655838 18.259422 -0.184407 C 2.521198 1.312153 19.364170 0.093099 C 6.143462 5.262043 14.026948 0.300556 C -1.387254 0.192251 23.625340 0.084833 C -0.788723 7.783259 0.002391 -0.178251 C -1.345555 8.603261 0.966056 0.106023 C 7.252266 8.078007 1.637992 -0.179831 C 6.712909 6.889164 1.269742 0.086206 C 0.971948 11.510925 1.386913 0.095681 C 0.535420 10.262864 1.064097 -0.175934 C -0.780977 9.909762 1.339088 0.101448 C -1.587121 10.903125 1.939286 -0.189022 C -1.018662 12.125275 2.223843 0.081448 C 8.767567 -3.584277 23.302524 0.100014 C -0.099928 -4.641399 23.278611 -0.192079 C 9.262320 0.631026 0.014347 0.110471 C 8.120534 0.657694 0.729325 -0.198752 C 7.281409 1.767493 0.662370 0.072889 C 0.950651 3.775870 2.474922 0.088941 C 0.036837 3.373597 3.426631 -0.193661 C -0.657748 4.345476 4.139217 0.111447 C -0.407474 5.648962 3.821183 -0.184813 C 0.541264 5.940884 2.864692 0.099265 C 6.745910 2.509897 6.501751 0.077396 C 7.458919 2.785684 5.373091 -0.189964 C 8.159310 3.996801 5.253529 0.105162 C 8.002150 4.848212 6.303279 -0.182127 C 7.179522 4.504527 7.408027 0.091128 C 3.557228 8.454417 2.070804 0.302978 C 3.463101 10.526562 12.243091 0.086795 C 4.061649 9.320302 11.953752 -0.182248 C 3.504829 8.500300 10.990087 0.106798 C 2.401846 9.025554 10.318152 -0.178298 C 1.862474 10.214397 10.686401 0.082683 C 5.822369 5.592636 10.569231 0.093894 C 5.385825 6.840697 10.892047 -0.173265 C 4.069424 7.193799 10.617055 0.101573 C 3.263295 6.200436 10.016857 -0.186897 C 3.831770 4.978286 9.732301 0.083366 C 3.917075 14.303090 12.565907 0.100109 C 4.750367 15.360212 12.589819 -0.187611 C 4.411804 16.472535 11.941796 0.108442 C 3.270021 16.445867 11.226819 -0.202078 C 2.430908 15.336068 11.293773 0.078393 C 5.800982 13.327691 9.481222 0.089259 C 4.887165 13.729964 8.529513 -0.196914 C 4.192595 12.758085 7.816927 0.110695 C 4.442883 11.454599 8.134960 -0.181368 C 5.391622 11.162677 9.091452 0.099814 C 1.895438 14.593664 5.454393 0.082760 C 2.608447 14.317877 6.583053 -0.192389 C 3.308852 13.106760 6.702614 0.107589 C 3.151706 12.255349 5.652865 -0.184407 C 2.329078 12.599034 4.548117 0.093099 C -1.293186 8.649144 9.885339 0.300557 S 0.391524 9.864377 22.751585 -0.553673 S 2.776664 14.840687 1.230287 -0.563321 S -0.539078 15.921220 2.376642 -0.576615 S 0.776005 4.030665 21.252045 -0.444973 S 5.241995 0.854436 13.116846 -0.552462 S 7.627126 2.262874 10.725856 -0.563094 S 4.311401 1.182341 9.579501 -0.574856 S 5.626399 6.688148 14.616385 -0.444004 S 4.458752 4.046810 1.160702 -0.553667 S 2.073612 -0.929500 22.682000 -0.563324 S 5.389354 -2.010033 21.535645 -0.576618 S 4.074271 9.880522 2.660242 -0.444974 S -0.391719 13.056751 10.795441 -0.552464 S -2.776850 11.648313 13.186431 -0.563093 S 0.538875 12.728846 14.332786 -0.574853 S -0.776123 7.223039 9.295902 -0.444003 N -2.368051 7.788846 23.622948 -0.192082 N 4.612686 1.475266 21.927567 -0.188295 N -2.728942 17.436809 0.035868 -0.187099 N 3.636740 8.884086 21.731486 -0.193700 N -1.760787 10.594700 16.379917 -0.177508 N 1.685923 6.443977 22.250383 -0.483737 N 2.482397 2.929967 12.245482 -0.188452 N -0.237749 9.243547 13.940863 -0.191444 N 2.121548 -0.333248 11.920275 -0.188074 N -1.213604 1.834727 14.136944 -0.193190 N 3.089672 0.124113 19.488514 -0.180038 N 6.536351 4.274836 13.618047 -0.481942 N 7.218327 6.122341 0.289339 -0.192081 N 0.237590 12.435921 1.984720 -0.188296 N 7.579218 2.859126 -0.035868 -0.187099 N 1.213536 5.027101 2.180801 -0.193699 N 6.611063 3.316487 7.532370 -0.177509 N 3.164353 7.467210 1.661904 -0.483737 N 2.367879 10.981220 11.666805 -0.188452 N 5.088025 4.667640 9.971424 -0.191444 N 2.728728 14.244435 11.992012 -0.188074 N 6.063880 12.076460 9.775343 -0.193190 N 1.760604 13.787074 4.423773 -0.180040 N -1.686075 9.636351 10.294240 -0.481942 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 -1.364903 15.875075 0.250840 0.350317 96.630767 0.19812647E+04 0.64198543E+05 18.381028 15.465371 0.740942 2.024837 0.996991 54.283919 151.412789 0.417555 0.452699 -1.104839 0.016169 0.000154 0.008002 0.018042 0.002028 -0.071057 -0.009753 0.025348 0.273514 -0.065874 -0.058105 0.123979 22.315591 29.143265 -3.209567 5.144116 23.663432 0.097865 14.140075 0.000062 2 Cu 2.030580 8.276100 22.999077 0.429386 88.766136 0.18754578E+04 0.60030642E+05 17.409998 15.182039 0.664013 2.006942 0.998011 53.170956 148.116640 0.415199 0.460876 -1.098281 -0.017878 -0.050122 -0.015949 0.055553 -0.043775 0.067109 -0.003679 -0.040616 0.020778 -0.087636 0.010328 0.077309 19.476463 21.252482 0.691046 -4.988690 18.649478 1.842764 18.527428 0.000662 3 Cu 1.018589 14.297613 2.589222 0.350300 96.835886 0.19762316E+04 0.64062452E+05 18.451192 15.503835 0.690559 2.008481 0.996990 54.537877 152.679647 0.414256 0.456112 -1.101600 -0.000687 0.003299 -0.015912 0.016265 -0.060991 -0.053220 0.014489 0.112147 -0.145790 -0.070744 -0.053645 0.124389 22.204681 17.731046 -0.726580 6.083530 21.304317 -6.907891 27.578678 0.001851 4 Cu 3.485568 1.228486 11.705304 0.349883 96.674307 0.19829904E+04 0.64270987E+05 18.388765 15.474224 0.736613 2.023496 0.996994 54.303772 151.507204 0.417334 0.452823 -1.104719 0.017129 0.000690 -0.008198 0.019003 -0.000656 0.071451 -0.008856 0.026597 0.270998 -0.066109 -0.057516 0.123626 22.321995 29.153225 3.210731 -5.146532 23.665806 0.099479 14.146955 0.000228 5 Cu 6.881033 2.442713 12.869354 0.429198 88.709189 0.18741161E+04 0.59973691E+05 17.398763 15.173624 0.669836 2.008670 0.998069 53.158573 148.038469 0.415459 0.460695 -1.098449 -0.017889 0.048904 0.014408 0.054029 0.042572 -0.066211 -0.001928 -0.041411 0.021995 -0.087110 0.012285 0.074825 19.462786 21.239544 -0.690785 4.983648 18.635624 1.838542 18.513190 0.000603 6 Cu 5.869049 2.805948 9.366921 0.350640 96.812145 0.19754911E+04 0.64031418E+05 18.446440 15.499661 0.695423 2.009936 0.997025 54.531748 152.646090 0.414369 0.456038 -1.101663 0.001169 -0.004939 0.016606 0.017365 0.058787 0.055593 0.015887 0.113490 -0.145540 -0.070887 -0.054085 0.124972 22.198634 17.723944 0.724217 -6.082618 21.302327 -6.902424 27.569632 0.001772 7 Cu 6.215179 -1.963888 23.661447 0.350317 96.630837 0.19812664E+04 0.64198619E+05 18.381044 15.465384 0.740939 2.024835 0.996991 54.283936 151.412910 0.417555 0.452699 -1.104838 -0.016169 -0.000154 -0.008002 0.018041 0.002027 -0.071059 -0.009752 0.025348 0.273514 -0.065876 -0.058104 0.123980 22.315612 29.143301 -3.209571 5.144121 23.663449 0.097865 14.140086 0.000069 8 Cu 2.819696 5.635087 0.913210 0.429386 88.766287 0.18754617E+04 0.60030800E+05 17.410015 15.182052 0.664012 2.006942 0.998011 53.171019 148.116864 0.415199 0.460876 -1.098281 0.017877 0.050122 0.015948 0.055553 -0.043775 0.067109 -0.003678 -0.040615 0.020776 -0.087636 0.010328 0.077308 19.476483 21.252507 0.691046 -4.988698 18.649497 1.842766 18.527446 0.000668 9 Cu 3.831687 -0.386426 21.323065 0.350303 96.835342 0.19762187E+04 0.64061949E+05 18.451164 15.503816 0.690539 2.008477 0.996990 54.537649 152.679072 0.414255 0.456114 -1.101599 0.000687 -0.003303 0.015912 0.016266 -0.060989 -0.053219 0.014490 0.112142 -0.145792 -0.070743 -0.053643 0.124387 22.204640 17.731019 -0.726576 6.083511 21.304281 -6.907873 27.578620 0.001843 10 Cu 1.364708 12.682701 12.206983 0.349886 96.674106 0.19829852E+04 0.64270787E+05 18.388758 15.474218 0.736603 2.023494 0.996994 54.303681 151.506995 0.417333 0.452824 -1.104719 -0.017131 -0.000690 0.008198 0.019004 -0.000656 0.071451 -0.008857 0.026598 0.270995 -0.066109 -0.057516 0.123625 22.321986 29.153220 3.210728 -5.146527 23.665792 0.099480 14.146948 0.000227 11 Cu -2.030757 11.468474 11.042933 0.429198 88.709397 0.18741213E+04 0.59973895E+05 17.398774 15.173632 0.669840 2.008671 0.998068 53.158675 148.038746 0.415460 0.460694 -1.098449 0.017888 -0.048903 -0.014408 0.054029 0.042572 -0.066211 -0.001926 -0.041414 0.021993 -0.087112 0.012287 0.074825 19.462800 21.239561 -0.690784 4.983653 18.635638 1.838544 18.513200 0.000604 12 Cu -1.018773 11.105239 14.545366 0.350642 96.811630 0.19754789E+04 0.64030953E+05 18.446425 15.499653 0.695400 2.009930 0.997025 54.531517 152.645577 0.414368 0.456040 -1.101661 -0.001170 0.004942 -0.016607 0.017366 0.058785 0.055593 0.015889 0.113487 -0.145540 -0.070885 -0.054084 0.124969 22.198610 17.723928 0.724214 -6.082602 21.302306 -6.902412 27.569597 0.001770 13 Mo 1.168069 16.409347 0.957448 0.507902 340.317590 0.11828698E+05 0.59189430E+06 36.778942 33.228903 0.600223 1.689852 0.999726 125.840769 419.225263 0.349681 0.350047 -1.192597 -0.000090 -0.001093 0.008414 0.008485 -0.147457 -0.018305 -0.139036 0.421685 0.533052 -0.380379 0.158144 0.222235 39.642178 47.614677 -3.040010 0.043712 35.873357 -2.900922 35.438500 1.755586 14 Mo 6.018548 0.694214 10.998696 0.503615 341.036918 0.11862138E+05 0.59400089E+06 36.826816 33.273020 0.601368 1.689558 0.999719 126.040665 420.077304 0.349486 0.349988 -1.192619 0.001655 -0.001404 -0.008669 0.008936 0.144976 0.017453 -0.137850 0.417926 0.530827 -0.376659 0.155645 0.221014 39.692687 47.675732 3.043058 -0.049905 35.920631 -2.907383 35.481697 1.755233 15 Mo 3.682207 -2.498160 22.954839 0.507896 340.319894 0.11828798E+05 0.59190039E+06 36.778998 33.228950 0.600235 1.689853 0.999726 125.841676 419.228250 0.349683 0.350045 -1.192599 0.000094 0.001113 -0.008413 0.008487 -0.147458 -0.018298 -0.139053 0.421676 0.533156 -0.380397 0.158124 0.222273 39.642240 47.614775 -3.040019 0.043708 35.873399 -2.900915 35.438546 1.755595 16 Mo -1.168272 13.216973 12.913591 0.503605 341.040179 0.11862281E+05 0.59400966E+06 36.826910 33.273101 0.601382 1.689559 0.999719 126.041919 420.081540 0.349487 0.349985 -1.192622 -0.001647 0.001378 0.008665 0.008928 0.144986 0.017460 -0.137849 0.417962 0.530865 -0.376684 0.155664 0.221020 39.692789 47.675865 3.043070 -0.049908 35.920714 -2.907382 35.481789 1.755265 17 H 5.839793 14.253832 0.934970 0.087287 1.200414 0.88239823E+01 0.88791488E+02 1.869023 1.738707 -0.973649 2.407241 0.997496 3.635067 10.308581 0.473784 1.284752 -0.708113 -0.021908 0.023971 0.031340 0.045131 0.004668 -0.011288 0.007339 -0.003179 0.003207 -0.016047 0.004373 0.011674 1.921401 1.759341 -0.282986 -0.283587 2.112577 0.422615 1.892285 0.000572 18 H 4.866816 12.253007 0.447160 0.126432 1.020313 0.73944370E+01 0.72351810E+02 1.771711 1.664078 -1.328901 2.257406 0.993546 3.764672 11.099090 0.445747 1.404344 -0.681415 -0.030341 -0.006282 0.016461 0.035085 0.003425 -0.008424 0.011438 0.009108 -0.003992 -0.017182 0.004825 0.012357 1.835156 2.236675 0.312075 -0.351827 1.650654 -0.107378 1.618141 -0.000209 19 H -2.030445 5.360347 21.564100 0.120974 1.282953 0.10285334E+02 0.10789937E+03 1.972035 1.895030 -1.387780 2.220332 0.993820 3.811457 11.157792 0.445924 1.309318 -0.702411 0.010682 -0.013701 -0.026832 0.031965 0.012431 -0.002002 0.002743 -0.006547 0.017398 -0.016238 0.006055 0.010182 1.963357 1.846312 -0.112246 -0.294231 1.988239 0.318658 2.055521 0.000019 20 H -1.105002 7.322863 22.195385 0.096619 1.202003 0.89248517E+01 0.90591076E+02 1.908555 1.777845 -1.190646 2.310552 0.995120 3.746333 10.876529 0.454364 1.328061 -0.698167 0.038815 0.010493 -0.025814 0.047782 0.005660 -0.014768 0.003235 -0.001252 0.021943 -0.017309 -0.000086 0.017395 1.978403 2.501358 0.387813 -0.414468 1.741268 -0.180175 1.692584 -0.000021 21 H 2.999437 2.181070 22.738194 0.079850 1.118225 0.79866679E+01 0.79644762E+02 1.873099 1.718525 -1.393918 2.202952 0.992329 4.040223 12.014463 0.442932 1.386684 -0.683760 -0.040566 -0.011050 0.016480 0.045158 0.006598 -0.012183 0.011149 0.008484 -0.027581 -0.022614 0.007552 0.015062 1.986774 2.705738 0.324066 -0.278733 1.630373 -0.046458 1.624212 0.000031 22 H 3.738624 4.256694 23.249917 0.130312 0.875529 0.61954422E+01 0.58171340E+02 1.621223 1.540967 -1.227649 2.314593 0.994265 3.618936 10.554459 0.453862 1.437293 -0.675450 -0.025903 0.023158 0.014940 0.037822 -0.001821 -0.010647 0.005716 0.001839 -0.043179 -0.019481 0.005165 0.014315 1.650695 1.826029 -0.243005 -0.202814 1.706846 0.188200 1.419211 -0.000003 23 H 7.330840 3.177786 21.772137 0.124115 1.134941 0.85688922E+01 0.86200361E+02 1.831699 1.737865 -1.386821 2.223758 0.993159 3.777333 10.960106 0.460663 1.321718 -0.698169 0.031674 0.004657 -0.008737 0.033185 -0.003894 -0.007090 0.009879 -0.003806 -0.023973 -0.014488 -0.000314 0.014802 1.872985 2.450932 0.237684 -0.130135 1.686626 -0.034912 1.481399 0.000009 24 H 6.410247 1.136598 21.298674 0.087070 1.283385 0.97296025E+01 0.99440502E+02 1.894982 1.783486 -0.987099 2.401582 0.997409 3.552177 9.862763 0.488835 1.225959 -0.722828 0.029568 -0.030911 -0.019002 0.046807 -0.002786 -0.012825 0.009103 0.009280 -0.034262 -0.019891 0.001128 0.018762 1.918091 1.946305 -0.415747 -0.175080 2.110172 0.312772 1.697798 -0.000095 25 H 5.492489 16.724921 1.044967 0.078631 1.369418 0.10010078E+02 0.10430169E+03 2.067394 1.869279 -1.162006 2.314380 0.994903 3.854346 11.245018 0.449066 1.309007 -0.702455 -0.013796 -0.035698 0.020218 0.043283 -0.001605 -0.006889 -0.007242 -0.010986 -0.014763 -0.013030 0.001670 0.011360 2.206843 1.758908 0.187369 -0.131661 3.082992 -0.479370 1.778628 0.000779 26 H 4.146007 18.505035 1.097574 0.100997 1.619721 0.12905238E+02 0.14420680E+03 2.346810 2.149874 -1.614410 2.095097 0.991005 4.348697 13.416656 0.408127 1.343048 -0.693501 -0.016267 0.004087 0.017028 0.023902 -0.010193 -0.005150 -0.001499 -0.022985 0.014056 -0.018915 0.005872 0.013043 2.427088 2.875294 -0.190453 -0.575749 2.375933 0.025319 2.030036 0.012609 27 H -3.043263 13.974192 22.642545 0.111662 1.498658 0.11689124E+02 0.12718002E+03 2.234567 2.053668 -1.425607 2.202105 0.991815 4.009583 12.129969 0.416063 1.353038 -0.693553 0.000490 0.019004 -0.022916 0.029775 -0.018095 -0.008501 -0.007787 0.005767 0.020291 -0.025739 0.010402 0.015337 2.324305 1.931335 -0.030408 -0.189299 3.046399 -0.436780 1.995181 0.007296 28 H -1.625966 12.166078 22.786018 0.088836 1.434932 0.10865332E+02 0.11540033E+03 2.131169 1.951678 -1.067992 2.362679 0.996708 3.808828 11.169268 0.438669 1.314633 -0.702658 0.037555 0.001943 -0.025619 0.045503 -0.002859 -0.014798 -0.011418 -0.005025 -0.001918 -0.020656 0.003683 0.016973 2.207654 2.855911 -0.199876 -0.542520 1.861178 0.058724 1.905872 0.001616 29 H 3.439802 10.794238 21.903655 0.077127 1.517896 0.11618974E+02 0.12545668E+03 2.197480 2.004641 -1.254381 2.265744 0.993926 3.989717 11.786011 0.437364 1.296990 -0.705229 -0.020508 0.031131 0.016578 0.040799 -0.000051 -0.006950 -0.002497 -0.026066 -0.028768 -0.016002 -0.002065 0.018067 2.298893 2.176661 -0.451350 -0.489140 2.519600 0.609056 2.200417 0.002049 30 H 4.961856 11.439525 20.323053 0.125644 1.146219 0.85334419E+01 0.83990530E+02 1.726660 1.649287 -0.920071 2.448272 0.998849 3.268163 8.764026 0.520595 1.195363 -0.730968 0.003396 0.034124 -0.005392 0.034713 -0.003436 -0.012016 -0.000227 -0.020812 -0.020914 -0.019165 0.004534 0.014631 1.744101 1.470087 0.150206 -0.139519 2.213263 -0.095238 1.548954 -0.000122 31 H 5.722424 7.576214 19.665465 0.129559 1.043520 0.77319722E+01 0.74611886E+02 1.652572 1.592899 -0.851476 2.484080 0.999401 3.230827 8.716554 0.515788 1.230601 -0.722144 0.018640 -0.027649 -0.015161 0.036630 -0.003762 -0.011890 0.002737 -0.015281 -0.029380 -0.018670 0.003687 0.014983 1.652138 1.540233 -0.244536 -0.261690 1.722800 0.124093 1.693382 0.000063 32 H 4.130523 7.074047 21.226937 0.088767 1.224487 0.88934488E+01 0.89778050E+02 1.901133 1.749641 -1.041972 2.376168 0.996941 3.680429 10.496669 0.470053 1.290800 -0.706401 -0.009538 -0.045437 0.005131 0.046710 -0.000238 -0.009714 0.004409 -0.028398 -0.020823 -0.018923 0.000348 0.018575 1.977017 1.682088 0.292434 -0.135969 2.619700 -0.417703 1.629262 0.000015 33 H -1.470744 12.225259 17.365103 0.089212 1.479068 0.11117663E+02 0.11753747E+03 2.112120 1.929892 -0.933918 2.429820 0.998222 3.564094 10.080980 0.461168 1.256272 -0.718072 0.022530 0.038428 0.000428 0.044548 0.012468 -0.007602 0.010792 -0.016710 0.005720 -0.022017 0.004791 0.017227 2.175590 1.931700 0.613288 -0.171608 2.747687 -0.110933 1.847384 0.000587 34 H -2.630960 11.742208 19.235044 0.122741 1.099011 0.78205052E+01 0.75413536E+02 1.685138 1.579999 -0.868669 2.469369 0.999208 3.242677 8.644799 0.530617 1.197045 -0.729735 0.001735 0.022587 0.027071 0.035299 0.010496 -0.006250 0.007405 -0.016885 0.009344 -0.018694 0.004818 0.013876 1.737915 1.396137 0.026851 -0.148784 1.717621 0.444790 2.099988 0.000063 35 H 6.109485 8.241103 17.616182 0.121410 1.230404 0.95762404E+01 0.98541401E+02 1.905656 1.817194 -1.290864 2.270121 0.994455 3.732071 10.770115 0.460303 1.293120 -0.705608 -0.017699 -0.027528 0.000961 0.032741 0.005050 -0.005121 -0.002178 -0.000783 0.001804 -0.006457 -0.001834 0.008291 1.908218 1.725161 0.406173 -0.161064 2.123629 -0.023597 1.875865 0.000044 36 H -2.183729 8.767621 15.841890 0.085364 1.389704 0.10001028E+02 0.10456626E+03 2.096235 1.871254 -1.474784 2.164448 0.992307 4.064163 12.020561 0.446177 1.312961 -0.699358 0.008291 -0.030079 -0.028062 0.041964 -0.002938 -0.004708 0.002166 -0.002731 -0.000687 -0.005571 -0.000971 0.006542 2.248571 1.764107 -0.170658 -0.462648 2.148214 0.762324 2.833392 0.000031 37 H 0.989446 2.849729 11.021173 0.085232 1.201057 0.88239730E+01 0.88727295E+02 1.863820 1.734142 -0.952140 2.414808 0.997722 3.633730 10.276807 0.476625 1.278016 -0.709557 -0.022842 -0.025091 -0.032313 0.046856 -0.004672 0.010571 0.007048 -0.003034 0.002849 -0.015307 0.004417 0.010891 1.915902 1.754477 0.281834 0.282445 2.106085 0.420853 1.887146 0.000574 38 H 0.016443 4.850554 11.508984 0.128475 1.013128 0.73315246E+01 0.71580883E+02 1.763471 1.657103 -1.320204 2.262250 0.993737 3.748471 11.038205 0.446650 1.404546 -0.681413 -0.030172 0.006406 -0.015400 0.034475 -0.003210 0.008842 0.010949 0.009097 -0.003107 -0.016803 0.004147 0.012656 1.826213 2.224123 -0.309266 0.348623 1.643372 -0.106297 1.611143 -0.000208 39 H 2.819966 5.358466 14.304330 0.120070 1.285295 0.10309822E+02 0.10823838E+03 1.975900 1.898453 -1.381822 2.222863 0.993818 3.816908 11.183997 0.445037 1.310931 -0.702079 0.010522 0.014421 0.026546 0.031990 -0.012518 0.001990 0.002965 -0.006298 0.017764 -0.016386 0.006120 0.010266 1.967202 1.849579 0.112689 0.295261 1.992244 0.319935 2.059782 0.000019 40 H 3.745436 3.395950 13.673046 0.096875 1.202423 0.89327624E+01 0.90714969E+02 1.911118 1.780322 -1.205595 2.304997 0.994884 3.749041 10.896229 0.453284 1.330585 -0.697655 0.038843 -0.010515 0.025266 0.047516 -0.005613 0.014816 0.003429 -0.001512 0.022077 -0.017456 0.000043 0.017413 1.981041 2.504620 -0.388367 0.414736 1.743830 -0.180312 1.694673 -0.000023 41 H -1.850986 8.537743 13.130237 0.081028 1.114014 0.79533309E+01 0.79252110E+02 1.870847 1.716837 -1.400282 2.201081 0.992228 4.034949 12.005446 0.442287 1.389762 -0.683185 -0.040179 0.011082 -0.017192 0.045086 -0.006483 0.011636 0.011340 0.008283 -0.027281 -0.022330 0.007815 0.014515 1.984153 2.701081 -0.323119 0.277944 1.628634 -0.046240 1.622744 0.000031 42 H -1.111772 6.462119 12.618514 0.129307 0.879484 0.62276371E+01 0.58533214E+02 1.623977 1.543251 -1.220518 2.316535 0.994318 3.624775 10.567297 0.454408 1.434106 -0.676012 -0.025903 -0.023628 -0.014548 0.037959 0.001779 0.010758 0.006034 0.002177 -0.043298 -0.019682 0.005131 0.014551 1.653597 1.829477 0.244210 0.203697 1.709882 0.188953 1.421434 -0.000004 43 H 2.480425 7.541027 14.096293 0.121803 1.140527 0.86223080E+01 0.86876043E+02 1.837907 1.743449 -1.381170 2.225476 0.993124 3.790140 11.007471 0.459836 1.321984 -0.698106 0.032412 -0.004513 0.008944 0.033925 0.003821 0.007044 0.009884 -0.003664 -0.024704 -0.014650 -0.000101 0.014751 1.879466 2.460463 -0.238990 0.130786 1.692169 -0.035075 1.485767 0.000009 44 H 1.559806 9.582215 14.569756 0.087635 1.285038 0.97439775E+01 0.99625691E+02 1.896569 1.784742 -0.991901 2.399568 0.997294 3.553727 9.869450 0.488681 1.225874 -0.722829 0.029542 0.030252 0.019231 0.046451 0.003208 0.012634 0.008948 0.008840 -0.035035 -0.019765 0.001004 0.018761 1.919721 1.947897 0.416659 0.175546 2.112265 0.313457 1.699001 -0.000095 45 H 0.642173 0.378640 10.911177 0.077323 1.369374 0.10009212E+02 0.10425142E+03 2.063951 1.866651 -1.147036 2.319997 0.995105 3.854149 11.228493 0.450471 1.305442 -0.703197 -0.014054 0.036553 -0.020662 0.044278 0.001799 0.006569 -0.007062 -0.010945 -0.015459 -0.012818 0.001624 0.011194 2.202797 1.756487 -0.186850 0.131356 3.075893 -0.477805 1.776012 0.000779 46 H 8.996513 -1.401474 10.858570 0.099037 1.621988 0.12921164E+02 0.14438588E+03 2.346363 2.149219 -1.602259 2.099106 0.991062 4.348967 13.404375 0.408876 1.340574 -0.694029 -0.016777 -0.004603 -0.017502 0.024678 0.010140 0.004906 -0.001917 -0.022620 0.013071 -0.018578 0.005567 0.013012 2.426631 2.875764 0.190042 0.576382 2.374298 0.025302 2.029832 0.012603 47 H 1.807257 -3.255379 13.225886 0.113271 1.483083 0.11547335E+02 0.12525764E+03 2.219680 2.041775 -1.346926 2.238450 0.992582 3.989234 12.051118 0.417079 1.353834 -0.693434 0.000332 -0.018726 0.022074 0.028949 0.017768 0.008552 -0.008157 0.006418 0.019762 -0.025634 0.010500 0.015134 2.307954 1.920102 0.030705 0.187180 3.021249 -0.431012 1.982513 0.007247 48 H 3.224533 -1.447265 13.082412 0.087047 1.454668 0.11043807E+02 0.11783761E+03 2.155691 1.971455 -1.149599 2.325504 0.995836 3.834387 11.289845 0.434966 1.319733 -0.701603 0.037961 -0.001499 0.025259 0.045621 0.002233 0.015497 -0.011607 -0.005376 -0.002711 -0.021134 0.003305 0.017828 2.234307 2.895727 0.204060 0.553671 1.880704 0.059819 1.926490 0.001637 49 H 8.290281 -0.075425 13.964776 0.077786 1.513224 0.11576772E+02 0.12490559E+03 2.194590 2.002243 -1.257929 2.265264 0.993982 3.983924 11.770021 0.437154 1.298606 -0.704906 -0.020190 -0.031485 -0.015980 0.040673 -0.000158 0.007282 -0.002279 -0.025625 -0.027238 -0.016041 -0.001532 0.017572 2.295769 2.173924 0.450341 0.488086 2.515924 0.607618 2.197460 0.002047 50 H 0.111538 -0.720712 15.545378 0.126198 1.141587 0.84912529E+01 0.83475779E+02 1.722474 1.645599 -0.922446 2.447725 0.998833 3.261942 8.743498 0.520967 1.195934 -0.730846 0.003370 -0.034101 0.005330 0.034679 0.003718 0.011667 -0.000091 -0.020665 -0.020522 -0.018769 0.004131 0.014638 1.739815 1.467099 -0.149531 0.139001 2.206724 -0.094814 1.545622 -0.000121 51 H 0.872056 3.142599 16.202966 0.127568 1.050025 0.77934162E+01 0.75359571E+02 1.660003 1.599679 -0.857702 2.480581 0.999320 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191 C 4.887165 13.729964 8.529513 -0.196914 32.232517 0.43244772E+03 0.10151261E+05 8.808128 6.930131 0.271618 2.058508 0.999767 29.609280 84.999987 0.626526 0.416467 -1.064388 0.004280 -0.006711 -0.000017 0.007960 -0.002191 -0.008963 -0.005069 -0.034678 -0.041965 -0.021924 -0.003099 0.025023 10.171658 9.517220 -0.243751 5.725856 9.342993 0.155123 11.654760 0.001351 192 C 4.192595 12.758085 7.816927 0.110695 35.190464 0.38301712E+03 0.86787161E+04 9.457933 6.563379 -0.029118 2.010961 0.999222 25.647444 71.165831 0.640916 0.421763 -1.066347 0.005882 -0.001289 0.005639 0.008249 -0.010366 -0.002358 0.007643 0.016522 0.010136 -0.016745 0.002215 0.014530 12.456147 10.953981 -1.334646 8.398371 9.773522 -2.187640 16.640938 0.003928 193 C 4.442883 11.454599 8.134960 -0.181368 31.623892 0.42247858E+03 0.98567860E+04 8.698133 6.849270 0.241775 2.054828 0.999756 29.137027 83.311484 0.630464 0.416404 -1.064731 0.002056 0.000897 0.002090 0.003065 0.014482 -0.002653 0.020252 -0.003485 0.000495 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0.16725251E+05 10.530792 8.268327 0.416003 2.102546 0.998476 31.889150 89.765703 0.612183 0.391615 -1.101589 -0.006922 -0.031378 -0.007598 0.033018 -0.038549 -0.018701 -0.045281 0.086159 0.076427 -0.091119 0.044260 0.046859 11.382798 9.611871 4.474716 0.719334 17.068536 2.880875 7.467986 -0.000305 235 N 2.367879 10.981220 11.666805 -0.188452 33.224264 0.50994117E+03 0.12287679E+05 8.674688 7.342107 -0.049162 2.011515 0.998988 27.656938 76.583675 0.641215 0.396417 -1.093932 0.038522 -0.109801 -0.029784 0.120114 0.024649 0.034881 0.002968 0.071543 0.045699 -0.052107 -0.009306 0.061414 9.478248 10.333955 -2.450074 1.476416 10.853662 1.720488 7.247127 -0.000167 236 N 5.088025 4.667640 9.971424 -0.191444 34.471883 0.50817172E+03 0.12267511E+05 8.988193 7.415225 -0.159178 1.983924 0.997633 27.723653 77.520062 0.625303 0.405760 -1.084645 -0.047324 0.108319 0.032561 0.122609 0.031157 0.013767 -0.008107 0.080394 0.056132 -0.062058 0.016334 0.045725 9.918996 12.637391 -1.467223 0.440926 10.624734 2.178375 6.494864 -0.000736 237 N 2.728728 14.244435 11.992012 -0.188074 36.099809 0.49717825E+03 0.11905143E+05 9.282194 7.266879 -0.007655 2.027631 0.999127 27.451675 75.791082 0.642198 0.398304 -1.092572 0.064764 0.099883 0.006570 0.119223 -0.042276 0.019332 -0.015726 0.034495 0.067313 -0.056948 0.002960 0.053989 11.259235 12.586400 4.311348 1.292139 14.705718 -1.825593 6.485588 0.007455 238 N 6.063880 12.076460 9.775343 -0.193190 34.500140 0.49317876E+03 0.11782688E+05 8.940671 7.247874 0.001454 2.030371 0.999063 27.447104 75.632717 0.641827 0.399437 -1.092062 -0.085423 0.034607 -0.097827 0.134405 0.017442 -0.043524 0.021772 -0.054135 -0.087153 -0.071949 0.023495 0.048454 10.143471 9.944993 -0.903097 4.271948 11.907897 -0.762921 8.577524 0.005145 239 N 1.760604 13.787074 4.423773 -0.180040 35.989353 0.47349824E+03 0.11185614E+05 9.168111 7.036912 0.024939 2.035059 0.999502 27.179829 74.208282 0.661131 0.392172 -1.098290 0.077033 -0.022191 0.092620 0.122495 0.003626 -0.044148 0.019011 -0.053524 -0.038375 -0.063424 0.019644 0.043779 11.023233 7.278386 -1.534767 4.324953 9.826820 0.964597 15.964494 0.005384 240 N -1.686075 9.636351 10.294240 -0.481942 46.795023 0.65325406E+03 0.16680236E+05 10.517633 8.258720 0.416531 2.103407 0.998427 31.857905 89.642810 0.612649 0.391539 -1.101679 -0.006692 0.030317 0.007661 0.031978 0.038353 0.018988 -0.043268 0.083387 0.074875 -0.088738 0.042540 0.046198 11.367878 9.600625 -4.467831 -0.718547 17.043665 2.876612 7.459344 -0.000306 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 7.737769 The total net atomic charge of the unit cell is -0.000005 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= 249868 The rms potential error without charges in kcal/mol is= 4.40295 The rms potential error with partial charges in kcal/mol is= 2.19592 The RRMSE value at monopole order= 0.49874 The rms potential error with partial charges and cloud penetration in kcal/mol is= 2.18408 The RRMSE value at monopole order with cloud penetration is= 0.49605 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.74804 The RRMSE value at dipole order= 0.16990 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.73370 The RRMSE value at dipole order with cloud penetration= 0.16664 ****************************************************** 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.