208 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 15.316300 0.000000 0.000000 }, { -4.824935 14.536473 0.000000 }, { -2.325542 -3.222191 16.406630 }] Cu 10.020486 3.088117 9.846439 0.279836 Cu 10.778713 -2.316961 14.833562 0.306199 Cu -2.698952 9.734106 9.704029 0.276026 Cu 7.228815 -0.779925 14.763506 0.279836 Cu 12.597551 0.203158 9.776383 0.306196 Cu -3.085667 9.198287 14.905916 0.276027 Cu -1.854663 8.226165 6.560191 0.279837 Cu -2.612890 13.631243 1.573068 0.306196 Cu 10.864775 1.580176 6.702601 0.276028 Cu 0.937008 12.094207 1.643124 0.279837 Cu -4.431728 11.111124 6.630247 0.306198 Cu 11.251490 2.115995 1.500714 0.276026 H 9.332989 0.512507 11.105648 0.085283 H 7.975200 -1.199025 10.894002 0.123933 H 5.712359 1.077204 8.570824 0.125536 H 7.160633 2.757067 9.084351 0.069397 H 7.750382 3.875551 11.656911 0.080312 H 7.010321 5.706594 12.821781 0.115998 H 9.918678 7.762692 11.182759 0.116928 H 10.596710 5.990012 10.127813 0.090166 H -2.188104 12.396440 8.587230 0.085901 H 4.293089 -0.570961 8.465821 0.114334 H 1.788489 11.794411 10.749624 0.131488 H 0.175836 10.188138 10.764390 0.063233 H 8.507673 11.185241 13.496094 0.083460 H 9.368933 9.382063 12.500211 0.123375 H 5.937398 7.530581 13.112179 0.109439 H 5.127853 9.405412 14.313144 0.098853 H 9.456713 0.683935 13.504297 0.085283 H 10.653373 2.511759 13.715943 0.123933 H 7.780199 3.942331 16.039121 0.125537 H 6.642100 2.038606 15.525594 0.069396 H 5.766346 1.126540 12.953034 0.080312 H 3.795396 1.252106 11.788164 0.115998 H 2.760174 -2.155884 13.427186 0.116928 H 4.656192 -2.240964 14.482132 0.090167 H -5.451521 7.874762 16.022715 0.085901 H 8.897350 5.808543 16.144124 0.114331 H -3.627439 4.290288 13.860321 0.131488 H -2.610967 6.326840 13.845555 0.063233 H -0.932610 -1.894890 11.113851 0.083460 H 1.050073 -2.144262 12.109734 0.123375 H 1.726286 1.695809 11.497766 0.109439 H -0.308111 1.873528 10.296801 0.098853 H -1.167166 10.801775 5.300982 0.085284 H 0.190623 12.513307 5.512628 0.123933 H 2.453464 10.237078 7.835806 0.125536 H 1.005190 8.557215 7.322279 0.069396 H 0.415441 7.438731 4.749719 0.080312 H 1.155502 5.607688 3.584849 0.115998 H -1.752855 3.551590 5.223871 0.116928 H -2.430887 5.324270 6.278817 0.090167 H 10.353927 -1.082158 7.819400 0.085901 H 3.872734 11.885243 7.940809 0.114334 H 6.377334 -0.480129 5.657006 0.131488 H 7.989987 1.126144 5.642240 0.063233 H -0.341850 0.129041 2.910536 0.083460 H -1.203110 1.932219 3.906419 0.123376 H 2.228425 3.783701 3.294451 0.109439 H 3.037970 1.908870 2.093486 0.098852 H -1.290890 10.630347 2.902333 0.085283 H -2.487550 8.802523 2.690687 0.123933 H 0.385624 7.371951 0.367509 0.125537 H 1.523723 9.275676 0.881036 0.069396 H 2.399477 10.187742 3.453596 0.080312 H 4.370427 10.062176 4.618466 0.115998 H 5.405649 13.470166 2.979444 0.116928 H 3.509631 13.555246 1.924498 0.090166 H 13.617344 3.439520 0.383915 0.085901 H -0.731527 5.505739 0.262506 0.114331 H 11.793262 7.023994 2.546309 0.131488 H 10.776790 4.987442 2.561075 0.063233 H 9.098433 13.209172 5.292779 0.083460 H 7.115750 13.458544 4.296896 0.123375 H 6.439537 9.618473 4.908864 0.109439 H 8.473934 9.440754 6.109829 0.098853 H -0.001308 6.475061 11.788164 0.532689 H -0.053863 7.675547 12.633105 0.357733 H 0.857255 7.664657 12.821781 0.532695 H -0.298664 7.336360 11.976840 0.357821 H 8.167131 4.839221 4.618466 0.532689 H 8.219686 3.638735 3.773525 0.357733 H 7.308568 3.649625 3.584849 0.532695 H 8.464487 3.977922 4.429790 0.357821 W 12.380175 2.653580 8.653513 1.160806 W 8.384577 -2.882584 15.956432 1.160805 W -4.214352 8.660702 7.753117 1.160808 W -0.218754 14.196866 0.450198 1.160807 C 8.584646 0.604625 10.562588 0.099905 C 7.754605 -0.388410 10.496962 -0.177756 C 6.535671 -0.252254 9.840697 0.097232 C 6.414343 0.933585 9.161462 -0.213253 C 7.354125 1.896167 9.374748 0.096287 C 8.207289 4.678401 11.558471 0.065146 C 7.740072 5.788200 12.250831 -0.206602 C 8.342645 6.979630 12.098249 0.130087 C 9.440002 6.972124 11.292683 -0.161711 C 9.849004 5.913239 10.674153 0.099682 C -1.393221 12.254210 9.044975 0.122221 C 4.410641 -1.303644 9.028568 -0.178087 C 5.504647 -1.353990 9.773429 0.103767 C 0.961084 11.955245 10.352584 -0.170562 C 0.009350 10.993081 10.329614 0.040383 C 7.977963 10.421582 13.476406 0.130687 C 8.513252 9.333946 12.856235 -0.160831 C 7.823481 8.208449 12.754514 0.100062 C 6.495562 8.261509 13.246713 -0.206320 C 5.980357 9.406683 13.943995 0.060876 C 9.133543 1.365157 14.047357 0.099905 C 9.814539 2.465763 14.112983 -0.177756 C 9.301327 3.579743 14.769248 0.097232 C 8.137644 3.321331 15.448483 -0.213253 C 7.520121 2.126166 15.235197 0.096287 C 5.148308 0.439982 13.051474 0.065147 C 3.947832 0.533803 12.359114 -0.206602 C 3.006885 -0.413415 12.511696 0.130088 C 3.359698 -1.452535 13.317262 -0.161711 C 4.493514 -1.507143 13.935792 0.099683 C -5.066129 7.165155 15.564970 0.122221 C 9.629759 5.927786 15.581377 -0.178088 C 10.022176 4.905342 14.836516 0.103767 C -4.040734 5.024899 14.257361 -0.170562 C -3.427373 6.231277 14.280331 0.040383 C -0.374702 -1.151582 11.133539 0.130687 C 0.826184 -1.316990 11.753710 -0.160831 C 1.677084 -0.307785 11.855431 0.100062 C 1.208405 0.935808 11.363232 -0.206320 C -0.040762 1.064029 10.665950 0.060876 C -0.418823 10.709657 5.844042 0.099905 C 0.411218 11.702692 5.909668 -0.177756 C 1.630152 11.566536 6.565933 0.097232 C 1.751480 10.380697 7.245168 -0.213253 C 0.811698 9.418115 7.031882 0.096286 C -0.041466 6.635881 4.848159 0.065146 C 0.425751 5.526082 4.155799 -0.206602 C -0.176822 4.334652 4.308381 0.130088 C -1.274179 4.342158 5.113947 -0.161711 C -1.683181 5.401043 5.732477 0.099682 C 9.559044 -0.939928 7.361655 0.122221 C 3.755182 12.617926 7.378062 -0.178087 C 2.661176 12.668272 6.633201 0.103767 C 7.204739 -0.640963 6.054046 -0.170562 C 8.156473 0.321201 6.077016 0.040383 C 0.187860 0.892700 2.930224 0.130687 C -0.347429 1.980336 3.550395 -0.160831 C 0.342342 3.105833 3.652116 0.100062 C 1.670261 3.052773 3.159917 -0.206320 C 2.185466 1.907599 2.462635 0.060876 C -0.967720 9.949125 2.359273 0.099905 C -1.648716 8.848519 2.293647 -0.177756 C -1.135504 7.734539 1.637382 0.097232 C 0.028179 7.992951 0.958147 -0.213253 C 0.645702 9.188116 1.171433 0.096287 C 3.017515 10.874300 3.355156 0.065146 C 4.217991 10.780479 4.047516 -0.206602 C 5.158938 11.727697 3.894934 0.130087 C 4.806125 12.766817 3.089368 -0.161711 C 3.672309 12.821425 2.470838 0.099682 C 13.231952 4.149127 0.841660 0.122221 C -1.463936 5.386496 0.825253 -0.178088 C -1.856353 6.408940 1.570114 0.103767 C 12.206557 6.289383 2.149269 -0.170561 C 11.593196 5.083005 2.126299 0.040383 C 8.540525 12.465864 5.273091 0.130687 C 7.339639 12.631272 4.652920 -0.160831 C 6.488739 11.622067 4.551199 0.100062 C 6.957418 10.378474 5.043398 -0.206320 C 8.206585 10.250253 5.740680 0.060876 S 12.652627 0.511635 0.650851 -0.522079 S 11.883716 2.152030 10.783914 -0.573781 S 10.576382 3.612600 7.710296 -0.615110 S 12.828834 0.755782 7.552464 -0.522079 S 8.704196 -2.253403 13.826031 -0.573781 S 9.231697 1.749451 0.493019 -0.615109 S -4.486804 10.802647 15.755779 -0.522079 S -3.717893 9.162252 5.622716 -0.573782 S -2.410559 7.701682 8.696334 -0.615110 S -4.663011 10.558500 8.854166 -0.522079 S -0.538373 13.567685 2.580599 -0.573781 S -1.065874 9.564831 15.913611 -0.615109 I 12.469407 -0.523189 14.157937 -0.508494 I 11.427710 -1.966528 10.452008 -0.508494 I -4.303584 11.837471 2.248693 -0.508494 I -3.261887 13.280810 5.954622 -0.508495 I -2.700162 9.327519 12.304973 -0.484111 I 10.865985 1.986763 4.101657 -0.484112 N 8.433899 1.711503 9.922730 -0.176511 N -1.222298 11.158310 9.673349 -0.171529 N 6.811398 10.515702 14.040794 -0.156968 N 9.261973 4.705145 10.770953 -0.178208 N 8.035534 1.159541 14.687215 -0.176511 N -3.972182 7.348165 14.936596 -0.171529 N -0.831521 -0.074063 10.569151 -0.156967 N 5.455172 -0.569427 13.838992 -0.178208 N -0.268076 9.602779 6.483900 -0.176511 N 9.388121 0.155972 6.733281 -0.171529 N 1.354425 0.798580 2.365836 -0.156967 N -1.096150 6.609137 5.635677 -0.178208 N 0.130289 10.154741 1.719415 -0.176511 N 12.138005 3.966117 1.470034 -0.171529 N 8.997344 11.388345 5.837479 -0.156967 N 2.710651 11.883709 2.567638 -0.178208 N 0.480341 7.032064 12.304973 -0.961918 N 7.685482 4.282218 4.101657 -0.961918 O -1.595338 3.727397 8.636450 -0.576491 O 2.962872 10.043095 15.973495 -0.576491 O 9.761161 7.586885 7.770180 -0.576491 O 5.202951 1.271187 0.433135 -0.576491 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 10.020486 3.088117 9.846439 0.279836 98.497283 0.20755152E+04 0.68012576E+05 18.580668 15.850016 0.739071 2.015883 0.997055 55.687306 156.008486 0.411792 0.453905 -1.104524 -0.003236 0.005017 -0.002747 0.006572 -0.009456 0.054008 -0.074384 -0.034061 0.163346 -0.080238 -0.038774 0.119012 22.210692 21.193182 -1.916787 -6.179975 24.900195 6.267550 20.538700 -0.000027 2 Cu 10.778713 -2.316961 14.833562 0.306199 93.912713 0.21274092E+04 0.70501486E+05 18.712109 16.618685 0.644106 1.971335 0.998723 56.983093 163.220576 0.379652 0.486826 -1.079867 0.035781 0.012998 -0.026964 0.046651 0.026838 0.072404 -0.047711 0.062587 0.283942 -0.114896 -0.020243 0.135139 21.565759 23.108750 -5.727900 -5.453065 20.629506 3.544843 20.959022 -0.000034 3 Cu -2.698952 9.734106 9.704029 0.276026 100.046996 0.21706071E+04 0.72511742E+05 19.981217 17.168141 0.459360 1.910144 0.998628 58.264448 169.203822 0.360066 0.509210 -1.064614 -0.014577 0.002599 0.058126 0.059982 -0.052538 -0.031280 -0.001224 -0.051711 0.007960 -0.070295 0.008540 0.061754 23.262066 21.045020 6.498395 3.145671 22.255538 4.114999 26.485639 -0.000017 4 Cu 7.228815 -0.779925 14.763506 0.279836 98.497293 0.20755151E+04 0.68012573E+05 18.580669 15.850016 0.739072 2.015884 0.997055 55.687305 156.008479 0.411792 0.453905 -1.104524 -0.005781 0.001491 0.002747 0.006572 0.002604 -0.087610 0.027825 0.038609 0.163346 -0.080238 -0.038774 0.119012 22.210694 25.678502 -0.428026 7.895261 20.414883 -3.890916 20.538698 -0.000026 5 Cu 12.597551 0.203158 9.776383 0.306196 93.912825 0.21274121E+04 0.70501611E+05 18.712135 16.618705 0.644103 1.971334 0.998723 56.983133 163.220775 0.379651 0.486826 -1.079867 -0.001065 -0.038054 0.026964 0.046651 0.002798 -0.068091 0.053687 -0.082261 0.283942 -0.114896 -0.020244 0.135140 21.565793 24.300630 -5.332309 5.082194 19.437688 -4.058742 20.959061 -0.000035 6 Cu -3.085667 9.198287 14.905916 0.276027 100.047009 0.21706068E+04 0.72511717E+05 19.981200 17.168125 0.459365 1.910146 0.998628 58.264429 169.203673 0.360067 0.509209 -1.064615 -0.007058 0.013017 -0.058126 0.059982 -0.026650 0.008692 -0.030072 0.104280 0.007958 -0.070295 0.008540 0.061755 23.262046 18.249614 5.570552 2.914526 25.050928 4.281800 26.485596 -0.000017 7 Cu -1.854663 8.226165 6.560191 0.279837 98.497232 0.20755137E+04 0.68012513E+05 18.580662 15.850011 0.739072 2.015884 0.997055 55.687285 156.008410 0.411792 0.453905 -1.104524 0.003236 -0.005017 0.002747 0.006572 -0.009456 0.054008 -0.074384 -0.034061 0.163346 -0.080238 -0.038774 0.119012 22.210685 21.193175 -1.916786 -6.179971 24.900189 6.267549 20.538692 -0.000026 8 Cu -2.612890 13.631243 1.573068 0.306196 93.912786 0.21274115E+04 0.70501589E+05 18.712130 16.618703 0.644102 1.971333 0.998723 56.983127 163.220763 0.379651 0.486826 -1.079867 -0.035781 -0.012998 0.026964 0.046651 0.026837 0.072404 -0.047711 0.062587 0.283942 -0.114895 -0.020244 0.135139 21.565783 23.108778 -5.727904 -5.453072 20.629526 3.544845 20.959045 -0.000034 9 Cu 10.864775 1.580176 6.702601 0.276028 100.046968 0.21706064E+04 0.72511705E+05 19.981203 17.168130 0.459363 1.910146 0.998628 58.264431 169.203714 0.360067 0.509209 -1.064615 0.014577 -0.002598 -0.058126 0.059983 -0.052538 -0.031280 -0.001224 -0.051711 0.007958 -0.070295 0.008540 0.061755 23.262049 21.045006 6.498391 3.145667 22.255524 4.114995 26.485615 -0.000019 10 Cu 0.937008 12.094207 1.643124 0.279837 98.497273 0.20755147E+04 0.68012551E+05 18.580663 15.850012 0.739075 2.015884 0.997055 55.687298 156.008435 0.411792 0.453905 -1.104524 0.005781 -0.001491 -0.002747 0.006572 0.002604 -0.087610 0.027826 0.038609 0.163347 -0.080238 -0.038774 0.119012 22.210688 25.678496 -0.428028 7.895261 20.414877 -3.890915 20.538692 -0.000026 11 Cu -4.431728 11.111124 6.630247 0.306198 93.912758 0.21274100E+04 0.70501520E+05 18.712116 16.618689 0.644106 1.971335 0.998723 56.983101 163.220609 0.379652 0.486826 -1.079867 0.001065 0.038054 -0.026964 0.046651 0.002798 -0.068090 0.053688 -0.082261 0.283942 -0.114896 -0.020244 0.135140 21.565772 24.300612 -5.332303 5.082190 19.437665 -4.058736 20.959040 -0.000035 12 Cu 11.251490 2.115995 1.500714 0.276026 100.047027 0.21706072E+04 0.72511740E+05 19.981210 17.168133 0.459363 1.910145 0.998628 58.264447 169.203766 0.360067 0.509209 -1.064615 0.007058 -0.013017 0.058126 0.059982 -0.026651 0.008692 -0.030072 0.104280 0.007959 -0.070295 0.008540 0.061755 23.262058 18.249622 5.570554 2.914527 25.050939 4.281803 26.485611 -0.000019 13 H 9.332989 0.512507 11.105648 0.085283 1.035115 0.72916740E+01 0.71258494E+02 1.797483 1.656340 -1.296741 2.251584 0.993378 3.982049 11.819946 0.444216 1.410921 -0.679078 0.033672 -0.006635 0.030267 0.045759 0.005326 0.017222 -0.008848 0.001220 0.003765 -0.021556 0.003274 0.018282 1.885568 2.237163 0.064243 0.577323 1.477756 0.060268 1.941786 -0.000003 14 H 7.975200 -1.199025 10.894002 0.123933 0.969785 0.72764314E+01 0.71043352E+02 1.724110 1.660813 -1.310400 2.265206 0.993593 3.790637 11.231560 0.441313 1.421524 -0.678085 0.012868 -0.029160 0.014161 0.034877 0.002886 0.010987 -0.007189 -0.011063 -0.011482 -0.016841 0.005324 0.011517 1.733561 1.560741 0.019773 0.112072 2.030332 -0.243684 1.609609 -0.000004 15 H 5.712359 1.077204 8.570824 0.125536 1.134354 0.85897424E+01 0.85056562E+02 1.747516 1.681236 -0.886552 2.463543 0.999044 3.306396 9.021875 0.501268 1.233981 -0.722002 -0.021479 0.002516 -0.025986 0.033807 0.002291 0.013632 -0.008148 -0.005221 -0.008779 -0.018281 0.004662 0.013619 1.746837 1.968440 0.070782 0.390271 1.523819 -0.014500 1.748254 -0.000003 16 H 7.160633 2.757067 9.084351 0.069397 1.428619 0.10723507E+02 0.11118092E+03 1.962206 1.816725 -0.985435 2.392714 0.998067 3.552107 9.614833 0.511846 1.154178 -0.741175 -0.009030 0.038098 -0.005977 0.039607 -0.003073 0.012193 -0.004027 -0.007530 -0.039170 -0.019827 0.005273 0.014554 2.006436 1.566252 -0.054337 0.084051 2.804321 -0.275561 1.648734 -0.000003 17 H 7.750382 3.875551 11.656911 0.080312 1.223656 0.87345937E+01 0.87378680E+02 1.868103 1.708590 -0.937347 2.418523 0.998040 3.620126 10.126037 0.488516 1.253327 -0.714875 -0.023245 -0.036995 0.006912 0.044235 0.011017 -0.014057 -0.001303 -0.003819 -0.026738 -0.019490 -0.000205 0.019695 1.979600 1.658437 0.535357 -0.030037 2.738197 0.061028 1.542167 -0.000002 18 H 7.010321 5.706594 12.821781 0.115998 1.149637 0.87201521E+01 0.86439451E+02 1.733804 1.667924 -0.965804 2.417774 0.998437 3.390263 9.174132 0.516486 1.196355 -0.729586 -0.024136 -0.001573 0.023122 0.033461 0.006553 -0.013013 0.002452 -0.002577 -0.013878 -0.016923 0.003856 0.013067 1.730299 1.858311 -0.035262 -0.380740 1.656899 0.018381 1.675687 -0.000002 19 H 9.918678 7.762692 11.182759 0.116928 1.006147 0.72277204E+01 0.70549329E+02 1.774072 1.657919 -1.341291 2.243658 0.992887 3.877424 11.540536 0.440006 1.426121 -0.676578 0.015473 0.027440 -0.004807 0.031867 0.003417 -0.006216 0.003742 -0.007681 -0.021251 -0.012044 0.003212 0.008833 1.840768 1.641353 0.361727 -0.160224 2.334111 -0.019456 1.546840 -0.000003 20 H 10.596710 5.990012 10.127813 0.090166 1.143978 0.81921383E+01 0.81946876E+02 1.886613 1.730702 -1.254819 2.277152 0.993844 3.883888 11.445044 0.446573 1.371130 -0.687928 0.032450 0.007784 -0.029730 0.044693 0.005672 -0.012186 0.004775 0.002717 -0.011019 -0.016076 0.003390 0.012686 1.971948 2.168534 0.052739 -0.688123 1.664150 -0.012786 2.083159 -0.000003 21 H -2.188104 12.396440 8.587230 0.085901 1.217671 0.90618144E+01 0.93650055E+02 2.000049 1.843571 -1.568263 2.113206 0.991817 4.341754 13.321657 0.421383 1.406487 -0.678540 -0.037515 0.007015 -0.015311 0.041122 -0.001220 0.001026 -0.003169 0.010961 -0.033688 -0.012074 0.000758 0.011315 2.090884 2.757863 -0.021529 0.590304 1.574519 -0.008983 1.940269 -0.000002 22 H 4.293089 -0.570961 8.465821 0.114334 1.206991 0.98080637E+01 0.10213617E+03 1.928909 1.879142 -1.246760 2.287100 0.994381 3.827857 11.329880 0.435655 1.350104 -0.693915 -0.000032 0.021893 -0.021298 0.030543 0.006906 -0.001681 -0.007637 -0.007272 -0.012312 -0.008972 -0.004135 0.013107 1.907656 1.743370 0.076260 0.069749 2.081781 -0.340534 1.897817 -0.000002 23 H 1.788489 11.794411 10.749624 0.131488 1.035375 0.76664002E+01 0.74673886E+02 1.717085 1.642291 -0.898774 2.466068 0.998933 3.390792 9.542077 0.476638 1.319289 -0.701591 0.032382 -0.006537 0.013590 0.035721 -0.001103 0.006529 -0.006086 0.001033 -0.028029 -0.013476 0.003512 0.009964 1.738415 2.135604 0.079255 0.330727 1.506301 -0.019920 1.573339 -0.000004 24 H 0.175836 10.188138 10.764390 0.063233 1.471214 0.11527736E+02 0.12407931E+03 2.114310 1.965736 -1.444998 2.155165 0.993253 4.195149 12.325529 0.452703 1.257007 -0.711614 0.015134 -0.027985 0.017993 0.036550 -0.007635 0.016302 -0.002642 0.016453 -0.039235 -0.020630 -0.004099 0.024729 2.160918 1.695891 0.004876 0.021568 2.782701 -0.613039 2.004163 -0.000004 25 H 8.507673 11.185241 13.496094 0.083460 1.054751 0.75288545E+01 0.73921839E+02 1.800250 1.667826 -1.224388 2.286124 0.994043 3.908519 11.503540 0.450255 1.385492 -0.684440 0.027600 0.035193 0.000110 0.044725 0.005935 -0.008634 0.002181 0.012912 -0.022806 -0.012990 -0.002049 0.015039 1.860754 1.787454 0.417381 -0.032083 2.332047 0.049284 1.462761 -0.000002 26 H 9.368933 9.382063 12.500211 0.123375 0.900798 0.63497642E+01 0.59815474E+02 1.634991 1.545623 -1.071876 2.379566 0.996290 3.600535 10.419375 0.460860 1.410850 -0.680552 0.030553 0.004306 -0.014816 0.034228 0.005721 -0.008449 0.002815 0.000238 -0.028671 -0.014756 0.003225 0.011531 1.677388 2.008275 -0.015216 -0.323093 1.541046 0.065255 1.482842 -0.000002 27 H 5.937398 7.530581 13.112179 0.109439 1.141027 0.85483030E+01 0.83925921E+02 1.690025 1.623781 -1.013070 2.389165 0.998094 3.352007 8.891659 0.539366 1.156661 -0.739180 -0.022750 -0.025519 -0.006571 0.034813 0.006816 -0.007564 0.007848 0.010282 -0.038015 -0.019305 0.003944 0.015362 1.687531 1.701791 0.195335 0.010406 1.995633 0.171799 1.365169 -0.000003 28 H 5.127853 9.405412 14.313144 0.098853 1.308027 0.94408498E+01 0.97197803E+02 2.015615 1.824491 -1.287134 2.262577 0.994814 3.843853 11.244031 0.449942 1.322220 -0.698843 -0.043020 -0.005465 0.018352 0.047089 0.013724 -0.005336 0.004843 0.000704 -0.036221 -0.017405 -0.002367 0.019772 2.123824 2.819051 -0.267864 -0.608214 1.711649 0.153740 1.840773 -0.000002 29 H 9.456713 0.683935 13.504297 0.085283 1.035115 0.72916749E+01 0.71258505E+02 1.797483 1.656340 -1.296741 2.251584 0.993378 3.982050 11.819949 0.444216 1.410921 -0.679079 0.016904 -0.029867 -0.030267 0.045759 0.003904 -0.013822 0.013558 -0.007347 0.003765 -0.021556 0.003274 0.018282 1.885568 1.514703 -0.175556 -0.124669 2.200216 0.566915 1.941786 -0.000003 30 H 10.653373 2.511759 13.715943 0.123933 0.969782 0.72764118E+01 0.71043113E+02 1.724107 1.660811 -1.310398 2.265207 0.993593 3.790634 11.231548 0.441313 1.421524 -0.678085 0.031729 -0.003027 -0.014161 0.034878 0.005621 -0.010284 0.008163 0.005416 -0.011482 -0.016841 0.005324 0.011517 1.733558 1.971903 0.156246 -0.266581 1.619163 0.029601 1.609607 -0.000004 31 H 7.780199 3.942331 16.039121 0.125537 1.134344 0.85896458E+01 0.85055364E+02 1.747505 1.681226 -0.886547 2.463546 0.999044 3.306387 9.021837 0.501270 1.233980 -0.722002 -0.009154 0.019593 0.025986 0.033808 0.003397 -0.012028 0.010371 0.001445 -0.008779 -0.018281 0.004662 0.013619 1.746826 1.525608 -0.076196 -0.136702 1.966631 0.365829 1.748241 -0.000003 32 H 6.642100 2.038606 15.525594 0.069396 1.428621 0.10723524E+02 0.11118113E+03 1.962207 1.816727 -0.985438 2.392712 0.998067 3.552110 9.614842 0.511846 1.154178 -0.741175 -0.039003 -0.003432 0.005977 0.039607 -0.000211 -0.007663 0.010304 0.009710 -0.039170 -0.019827 0.005273 0.014554 2.006438 2.713953 0.326607 -0.288009 1.656625 -0.007036 1.648735 -0.000003 33 H 5.766346 1.126540 12.953034 0.080312 1.223661 0.87346307E+01 0.87379092E+02 1.868102 1.708589 -0.937347 2.418523 0.998040 3.620134 10.126043 0.488519 1.253320 -0.714876 0.027789 0.033716 -0.006912 0.044235 0.009972 0.003192 -0.013752 -0.010115 -0.026738 -0.019490 -0.000205 0.019695 1.979599 2.310920 0.751929 0.067383 2.085712 -0.009283 1.542166 -0.000002 34 H 3.795396 1.252106 11.788164 0.115998 1.149638 0.87201680E+01 0.86439653E+02 1.733806 1.667926 -0.965805 2.417773 0.998437 3.390266 9.174144 0.516485 1.196355 -0.729586 -0.006110 0.023403 -0.023122 0.033461 0.006023 0.006427 -0.011578 -0.005771 -0.013878 -0.016923 0.003856 0.013067 1.730301 1.697975 -0.088482 0.137387 1.817240 -0.355565 1.675689 -0.000002 35 H 2.760174 -2.155884 13.427186 0.116928 1.006147 0.72277171E+01 0.70549290E+02 1.774071 1.657918 -1.341291 2.243659 0.992887 3.877423 11.540533 0.440006 1.426121 -0.676578 -0.021169 -0.023329 0.004807 0.031867 0.005035 0.005510 -0.004721 0.002070 -0.021251 -0.012044 0.003212 0.008833 1.840768 2.049065 0.497054 0.032009 1.926400 -0.158195 1.546839 -0.000003 36 H 4.656192 -2.240964 14.482132 0.090167 1.143977 0.81921332E+01 0.81946808E+02 1.886611 1.730701 -1.254818 2.277152 0.993844 3.883887 11.445038 0.446573 1.371129 -0.687928 0.002834 -0.033250 0.029730 0.044693 0.003734 0.008371 -0.010061 -0.008961 -0.011019 -0.016076 0.003390 0.012686 1.971946 1.682668 -0.108529 0.204637 2.150014 -0.657114 2.083157 -0.000003 37 H -5.451521 7.874762 16.022715 0.085901 1.217669 0.90618040E+01 0.93649922E+02 2.000046 1.843570 -1.568263 2.113206 0.991817 4.341753 13.321653 0.421383 1.406487 -0.678540 -0.018476 0.033395 0.015311 0.041122 -0.004255 -0.003331 -0.000024 -0.007327 -0.033688 -0.012074 0.000758 0.011315 2.090879 1.704820 -0.371049 -0.194480 2.627553 0.557415 1.940264 -0.000002 38 H 8.897350 5.808543 16.144124 0.114331 1.207127 0.98095395E+01 0.10215608E+03 1.929105 1.879323 -1.246848 2.287061 0.994377 3.828136 11.331211 0.435617 1.350161 -0.693902 -0.020788 -0.006866 0.021297 0.030543 0.007710 -0.006718 -0.004002 -0.002429 -0.012313 -0.008971 -0.004137 0.013108 1.907849 2.002805 0.162329 -0.345227 1.822734 -0.041083 1.898010 -0.000002 39 H -3.627439 4.290288 13.860321 0.131488 1.035374 0.76663936E+01 0.74673805E+02 1.717084 1.642290 -0.898773 2.466069 0.998933 3.390792 9.542075 0.476638 1.319289 -0.701591 0.016405 -0.028674 -0.013590 0.035721 -0.001193 -0.007833 0.004279 0.000491 -0.028029 -0.013476 0.003512 0.009964 1.738414 1.521360 -0.124625 -0.123092 2.120542 0.307612 1.573339 -0.000004 40 H -2.610967 6.326840 13.845555 0.063233 1.471214 0.11527742E+02 0.12407940E+03 2.114311 1.965737 -1.444999 2.155165 0.993253 4.195150 12.325535 0.452702 1.257008 -0.711614 0.031327 -0.005547 -0.017992 0.036550 -0.011039 -0.007643 0.014639 -0.004056 -0.039236 -0.020631 -0.004099 0.024729 2.160920 2.671936 0.328843 -0.588621 1.806659 -0.172649 2.004164 -0.000004 41 H -0.932610 -1.894890 11.113851 0.083460 1.054750 0.75288477E+01 0.73921756E+02 1.800250 1.667826 -1.224388 2.286125 0.994043 3.908517 11.503533 0.450255 1.385492 -0.684440 -0.024706 -0.037281 -0.000110 0.044725 0.000897 0.004790 -0.007508 -0.017447 -0.022806 -0.012990 -0.002049 0.015039 1.860753 2.028424 0.497364 0.056881 2.091076 -0.014924 1.462760 -0.000002 42 H 1.050073 -2.144262 12.109734 0.123375 0.900798 0.63497623E+01 0.59815450E+02 1.634991 1.545623 -1.071876 2.379566 0.996290 3.600534 10.419371 0.460860 1.410850 -0.680552 0.005538 -0.030354 0.014816 0.034228 0.004515 0.005333 -0.007132 -0.007033 -0.028671 -0.014756 0.003225 0.011531 1.677388 1.596511 -0.151888 0.163713 1.952810 -0.286086 1.482841 -0.000002 43 H 1.726286 1.695809 11.497766 0.109439 1.141028 0.85483095E+01 0.83926004E+02 1.690025 1.623782 -1.013070 2.389164 0.998094 3.352009 8.891666 0.539366 1.156661 -0.739180 0.017053 0.029631 0.006571 0.034813 0.002389 0.009831 -0.004706 -0.016393 -0.038014 -0.019305 0.003944 0.015362 1.687532 1.849672 0.244419 0.159774 1.847754 0.063996 1.365170 -0.000003 44 H -0.308111 1.873528 10.296801 0.098853 1.308027 0.94408492E+01 0.97197800E+02 2.015615 1.824492 -1.287133 2.262577 0.994814 3.843854 11.244036 0.449942 1.322221 -0.698843 -0.008365 0.042552 -0.018352 0.047089 0.010790 0.006278 -0.003538 -0.016977 -0.036221 -0.017405 -0.002367 0.019772 2.123825 1.981717 -0.545791 0.337512 2.548983 -0.528816 1.840774 -0.000002 45 H -1.167166 10.801775 5.300982 0.085284 1.035114 0.72916700E+01 0.71258441E+02 1.797482 1.656339 -1.296740 2.251584 0.993378 3.982047 11.819936 0.444216 1.410920 -0.679079 -0.033672 0.006634 -0.030267 0.045759 0.005326 0.017222 -0.008848 0.001220 0.003765 -0.021556 0.003274 0.018282 1.885567 2.237161 0.064242 0.577323 1.477755 0.060267 1.941785 -0.000003 46 H 0.190623 12.513307 5.512628 0.123933 0.969785 0.72764310E+01 0.71043345E+02 1.724109 1.660813 -1.310400 2.265206 0.993593 3.790637 11.231559 0.441313 1.421524 -0.678085 -0.012868 0.029160 -0.014161 0.034877 0.002886 0.010987 -0.007189 -0.011063 -0.011482 -0.016841 0.005324 0.011517 1.733560 1.560741 0.019773 0.112072 2.030331 -0.243684 1.609609 -0.000004 47 H 2.453464 10.237078 7.835806 0.125536 1.134354 0.85897385E+01 0.85056514E+02 1.747516 1.681236 -0.886551 2.463544 0.999044 3.306395 9.021872 0.501268 1.233981 -0.722002 0.021479 -0.002516 0.025986 0.033807 0.002291 0.013632 -0.008148 -0.005221 -0.008779 -0.018281 0.004662 0.013619 1.746837 1.968439 0.070782 0.390271 1.523818 -0.014500 1.748254 -0.000003 48 H 1.005190 8.557215 7.322279 0.069396 1.428622 0.10723536E+02 0.11118129E+03 1.962208 1.816728 -0.985438 2.392712 0.998067 3.552112 9.614849 0.511846 1.154178 -0.741175 0.009030 -0.038098 0.005977 0.039607 -0.003072 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0.060462 2.049768 0.999452 27.249236 74.808938 0.654118 0.393501 -1.096734 0.029369 -0.096878 -0.046671 0.111472 0.024472 -0.009844 -0.035198 0.024254 -0.001881 -0.044851 -0.001519 0.046370 10.986386 8.285511 0.358679 -3.136535 15.964042 3.058722 8.709606 0.000020 199 N 0.130289 10.154741 1.719415 -0.176511 31.039817 0.45274200E+03 0.10675845E+05 8.469536 7.067584 -0.232675 1.963558 0.997966 27.379304 77.010528 0.627816 0.413735 -1.073566 -0.079187 -0.092084 -0.027268 0.124473 -0.038678 -0.009350 -0.015299 0.056474 0.079178 -0.064597 0.029535 0.035062 9.353490 9.273010 2.316620 -1.752639 12.039023 1.236255 6.748438 0.000016 200 N 12.138005 3.966117 1.470034 -0.171529 32.319946 0.51445131E+03 0.12473490E+05 8.657097 7.470532 -0.167068 1.984399 0.997487 27.716327 77.999448 0.620972 0.406808 -1.082538 0.048197 0.101907 0.001887 0.112746 -0.045399 -0.006867 0.016563 0.021953 0.085835 -0.061887 0.015308 0.046579 9.397160 8.475370 1.794468 -1.814929 12.501934 1.174369 7.214175 0.000019 201 N 8.997344 11.388345 5.837479 -0.156967 35.844187 0.50419719E+03 0.12144947E+05 9.291353 7.392498 -0.091311 2.010802 0.998551 27.351499 76.339358 0.625601 0.406456 -1.084426 -0.096263 -0.002511 -0.058351 0.112595 0.006190 -0.041264 -0.000931 -0.084164 -0.019234 -0.067173 0.020961 0.046212 10.858553 13.687624 -2.373288 4.110097 11.265787 -2.548452 7.622247 0.000046 202 N 2.710651 11.883709 2.567638 -0.178208 35.803839 0.48637860E+03 0.11573869E+05 9.161967 7.144048 0.060463 2.049768 0.999452 27.249214 74.808872 0.654118 0.393501 -1.096734 0.101197 0.002645 0.046670 0.111472 0.012364 -0.030305 -0.020431 -0.048707 -0.001881 -0.044851 -0.001519 0.046370 10.986380 14.987558 2.583216 3.891057 9.261980 -2.013282 8.709601 0.000019 203 N 0.480341 7.032064 12.304973 -0.961918 19.492274 0.30153818E+03 0.63767359E+04 5.645737 5.246577 0.351262 2.174178 0.991495 28.592376 74.367192 0.846075 0.342327 -1.133881 0.281745 -0.203343 0.000004 0.347460 -0.144918 0.009002 0.012485 0.096195 -0.125364 -0.134356 -0.039229 0.173585 5.606347 6.050737 -0.223877 0.721891 5.902193 1.000301 4.866110 0.000050 204 N 7.685482 4.282218 4.101657 -0.961918 19.492289 0.30153851E+03 0.63767451E+04 5.645742 5.246582 0.351261 2.174178 0.991495 28.592385 74.367245 0.846074 0.342327 -1.133881 -0.281745 0.203343 -0.000004 0.347460 -0.144919 0.009002 0.012484 0.096194 -0.125363 -0.134357 -0.039229 0.173585 5.606351 6.050742 -0.223878 0.721891 5.902198 1.000301 4.866114 0.000049 205 O -1.595338 3.727397 8.636450 -0.576491 32.356993 0.61972580E+03 0.15427007E+05 8.101831 7.814052 0.279361 2.104326 0.997491 29.231894 78.031022 0.665947 0.369474 -1.131540 0.044282 0.044033 -0.016426 0.064573 -0.028331 0.003842 -0.022973 -0.018913 0.001065 -0.033922 -0.006948 0.040870 8.258363 8.152358 1.780603 -0.550100 9.206519 -1.248757 7.416211 -0.000019 206 O 2.962872 10.043095 15.973495 -0.576491 32.356997 0.61972588E+03 0.15427010E+05 8.101832 7.814053 0.279360 2.104325 0.997491 29.231894 78.031028 0.665947 0.369474 -1.131540 -0.027841 -0.055899 0.016426 0.064573 -0.017053 -0.023014 -0.003590 0.049040 0.001065 -0.033922 -0.006948 0.040870 8.258364 8.037178 1.742373 -1.011884 9.321703 -0.915474 7.416210 -0.000019 207 O 9.761161 7.586885 7.770180 -0.576491 32.357006 0.61972612E+03 0.15427017E+05 8.101833 7.814054 0.279362 2.104326 0.997491 29.231900 78.031043 0.665947 0.369474 -1.131540 -0.044282 -0.044033 0.016426 0.064573 -0.028330 0.003842 -0.022973 -0.018912 0.001064 -0.033922 -0.006948 0.040869 8.258365 8.152360 1.780604 -0.550100 9.206522 -1.248757 7.416213 -0.000020 208 O 5.202951 1.271187 0.433135 -0.576491 32.357019 0.61972638E+03 0.15427025E+05 8.101836 7.814056 0.279360 2.104325 0.997491 29.231905 78.031065 0.665947 0.369474 -1.131540 0.027842 0.055899 -0.016426 0.064573 -0.017053 -0.023014 -0.003590 0.049040 0.001065 -0.033922 -0.006948 0.040870 8.258367 8.037182 1.742374 -1.011884 9.321708 -0.915475 7.416213 -0.000019 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000049 The total net atomic charge of the unit cell is -0.000002 Accuracy of reproducing the electrostatic potential in the unit cell: The inner radius (bohr) = 5.0000 The outer radius (bohr) = 12.0000 Valid grid points have density less than (e/(bohr^3)) = 0.0001 The number of valid grid points were= 112608 The rms potential error without charges in kcal/mol is= 11.52165 The rms potential error with partial charges in kcal/mol is= 1.29968 The RRMSE value at monopole order= 0.11280 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.29896 The RRMSE value at monopole order with cloud penetration is= 0.11274 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.40026 The RRMSE value at dipole order= 0.03474 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.39881 The RRMSE value at dipole order with cloud penetration= 0.03461 ****************************************************** 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.