179 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 8.849200 0.000000 0.000000 }, { -4.132506 16.742533 0.000000 }, { -1.755256 -8.257319 15.660634 }] Gd 0.077587 0.578691 5.877123 1.969086 Gd 2.883851 7.906523 9.783511 1.969086 Cu -2.943881 4.242607 7.830317 0.499281 Cu 3.546972 -4.128660 7.830317 0.492065 Cu 4.424600 0.000000 0.000000 0.534382 H 6.089514 1.030365 9.645384 0.134107 H -1.673116 2.040192 10.140261 0.148906 H 4.687819 4.233163 10.674288 0.118222 H 5.259573 2.953222 11.368054 0.102777 H -2.332495 4.716822 12.027367 0.134092 H -1.434353 3.791230 11.144107 0.104116 H -1.069263 6.094062 10.669590 0.114568 H -2.555237 6.221970 10.185676 0.110895 H -0.317929 3.581504 9.357229 0.123709 H 0.147354 4.214572 8.004150 0.137260 H 4.062978 1.590966 9.607799 0.109440 H 3.520347 3.028385 9.272661 0.124305 H 3.305563 1.611642 7.387121 0.131129 H 4.861233 1.382269 7.387121 0.109379 H 4.778941 -1.688407 5.993325 0.124044 H 5.222715 -1.276126 7.430971 0.140979 H 7.166970 -2.863327 8.120039 0.114465 H 6.664073 -4.348600 8.206172 0.114027 H 6.281365 -3.180614 10.188808 0.116136 H 5.324707 -2.206048 9.404211 0.118109 H 0.244856 10.750194 10.444077 0.144572 H 1.710443 11.155265 10.085448 0.145580 H -0.629601 11.140243 5.144518 0.112926 H -1.295471 12.166972 4.165729 0.099135 H 0.473875 13.723824 4.597962 0.099859 H 1.010511 12.416424 3.933951 0.122252 H 2.605946 12.881929 5.553261 0.103582 H 1.771808 11.726480 6.214140 0.117888 H 1.631604 -0.055917 1.519081 0.141386 H -1.648828 15.537590 2.142375 0.138311 H 4.247542 0.001499 3.772647 0.114491 H 5.281320 0.802979 2.900349 0.125742 H 2.921224 2.198714 2.818914 0.110190 H 4.100238 2.408226 1.815067 0.103980 H 2.073424 3.408522 1.115037 0.139591 H 1.448564 1.981055 0.977224 0.113838 H 1.808999 -5.315994 15.038907 0.104586 H 0.325486 -5.427504 14.554993 0.100430 H -2.939602 9.943080 12.613075 0.107670 H 2.557754 -6.386998 13.269255 0.101124 H -4.519125 8.887039 13.590298 0.136345 H -0.634255 -7.689447 15.126606 0.141297 H -3.128076 7.454849 6.015250 0.134107 H 4.634554 6.445022 5.520373 0.148906 H -1.726381 4.252051 4.986346 0.118222 H -2.298135 5.531992 4.292580 0.102777 H 5.293933 3.768392 3.633267 0.134092 H 4.395791 4.693984 4.516527 0.104116 H 4.030701 2.391152 4.991044 0.114568 H 5.516675 2.263244 5.474958 0.110895 H 3.279367 4.903710 6.303405 0.123709 H 2.814084 4.270642 7.656484 0.137260 H -1.101540 6.894248 6.052835 0.109440 H -0.558909 5.456829 6.387973 0.124305 H -0.344125 6.873572 8.273513 0.131129 H -1.899795 7.102945 8.273513 0.109379 H -1.817503 10.173621 9.667309 0.124044 H -2.261277 9.761340 8.229663 0.140979 H -4.205532 11.348541 7.540595 0.114465 H 0.429871 -3.908719 7.454462 0.114027 H -3.319927 11.665828 5.471826 0.116136 H -2.363269 10.691262 6.256423 0.118109 H 2.716582 -2.264980 5.216557 0.144572 H 1.250995 -2.670051 5.575186 0.145580 H 3.591039 -2.655029 10.516116 0.112926 H 4.256909 -3.681758 11.494905 0.099135 H 2.487563 -5.238610 11.062672 0.099859 H 1.950927 -3.931210 11.726683 0.122252 H 0.355492 -4.396715 10.107373 0.103582 H 1.189630 -3.241266 9.446494 0.117888 H 1.329834 8.541131 14.141553 0.141386 H 4.610266 -7.052376 13.518259 0.138311 H -1.286104 8.483715 11.887987 0.114491 H -2.319882 7.682235 12.760285 0.125742 H 0.040214 6.286500 12.841720 0.110189 H -1.138800 6.076988 13.845567 0.103980 H 0.888014 5.076692 14.545597 0.139590 H 1.512874 6.504159 14.683410 0.113838 H 1.152439 13.801208 0.621727 0.104585 H 2.635952 13.912718 1.105641 0.100430 H 5.901040 -1.457866 3.047559 0.107670 H 0.403684 14.872212 2.391379 0.101124 H 7.480563 -0.401825 2.070336 0.136345 H 3.595693 16.174661 0.534028 0.141297 C -1.518076 1.630688 8.163889 0.624051 C -2.298145 1.852479 9.423003 -0.277812 C -3.404769 3.627243 10.696213 -0.106311 C -2.188076 4.401325 11.120616 -0.214680 C -1.797712 5.617974 10.242055 -0.116565 C -0.122113 4.422092 8.912467 -0.274718 C 1.069896 5.088686 9.635988 0.654338 C 4.213944 2.382294 9.065941 -0.132238 C 4.160502 2.018338 7.596974 -0.138202 C 6.754055 -1.142857 6.073194 0.624202 C 5.484674 -1.790774 6.651071 -0.270441 C 6.377305 -3.420330 8.192078 -0.132609 C 5.675140 -3.111591 9.435532 -0.132045 C 0.797284 11.157069 9.758141 -0.315649 C 0.737953 10.298600 8.550706 0.697631 C -0.772728 12.085836 4.980082 -0.110261 C 0.630678 12.778139 4.749870 -0.222912 C 1.733456 12.645063 5.904059 -0.124950 C 1.590246 -0.041953 3.553398 0.628195 C 2.273143 -0.259291 2.215980 -0.268597 C 4.605519 0.106330 2.878425 -0.136311 C 3.251606 1.955415 1.940353 -0.119001 C 2.275224 2.484458 0.902053 -0.203821 C 0.997390 -5.841966 15.118776 -0.111435 C -2.255866 9.665560 13.244198 -0.141761 C -4.135190 8.725995 14.467294 -0.292787 C -3.965465 7.253171 14.653655 0.608484 C 4.479514 6.854526 7.496745 0.624051 C 5.259583 6.632735 6.237631 -0.277812 C 6.366207 4.857971 4.964421 -0.106311 C 5.149514 4.083889 4.540018 -0.214680 C 4.759150 2.867240 5.418579 -0.116565 C 3.083551 4.063122 6.748167 -0.274718 C 1.891542 3.396528 6.024646 0.654338 C -1.252506 6.102920 6.594693 -0.132238 C -1.199064 6.466876 8.063660 -0.138202 C -3.792617 9.628071 9.587440 0.624202 C -2.523236 10.275988 9.009563 -0.270441 C -3.415867 11.905544 7.468556 -0.132609 C -2.713702 11.596805 6.225102 -0.132045 C 2.164154 -2.671855 5.902493 -0.315649 C 2.223485 -1.813386 7.109928 0.697631 C 3.734166 -3.600622 10.680552 -0.110261 C 2.330760 -4.292925 10.910764 -0.222912 C 1.227982 -4.159849 9.756575 -0.124950 C 1.371192 8.527167 12.107236 0.628195 C 0.688295 8.744505 13.444654 -0.268597 C -1.644081 8.378884 12.782209 -0.136311 C -0.290168 6.529799 13.720281 -0.119001 C 0.686214 6.000756 14.758581 -0.203820 C 1.964048 14.327180 0.541858 -0.111435 C 5.217304 -1.180346 2.416436 -0.141761 C 7.096628 -0.240781 1.193340 -0.292787 C 6.926903 1.232043 1.006979 0.608484 N 5.547205 2.957122 9.372889 -0.047934 N -1.381360 5.232891 8.860787 -0.029008 N 4.491899 -4.146814 9.592138 -0.057077 N 5.519524 -3.197624 7.045719 -0.067494 N 1.274986 -7.222076 14.586315 -0.037617 N 3.503814 0.496223 1.929390 -0.038444 N -2.585767 5.528092 6.287745 -0.047934 N 4.342798 3.252323 6.799847 -0.029008 N -1.530461 12.632028 6.068496 -0.057076 N -2.558086 11.682838 8.614915 -0.067494 N 1.686452 15.707290 1.074319 -0.037617 N -0.542376 7.988991 13.731244 -0.038444 O -1.578131 2.399696 7.200760 -0.597454 O -0.771501 0.569143 8.154492 -0.653597 O 1.616419 6.084893 9.064375 -0.694866 O 1.471795 4.573128 10.686817 -0.598252 O 6.609278 -0.046058 5.520373 -0.631828 O -0.963284 -1.678304 6.231366 -0.631553 O 1.256107 9.104829 8.661897 -0.695795 O 0.200546 10.660947 7.612634 -0.503980 O 0.516989 -0.635702 3.752288 -0.646304 O 2.092085 0.712934 4.446054 -0.632591 O -2.963962 6.834991 15.281647 -0.601052 O -4.874686 6.517921 14.158779 -0.616338 O 4.539569 6.085518 8.459874 -0.597453 O 3.732939 7.916071 7.506142 -0.653597 O 1.345019 2.400321 6.596259 -0.694866 O 1.489643 3.912086 4.973817 -0.598252 O -3.647840 8.531272 10.140261 -0.631828 O 3.924722 10.163518 9.429268 -0.631553 O 1.705331 -0.619615 6.998737 -0.695795 O 2.760892 -2.175733 8.048000 -0.503980 O 2.444449 9.120916 11.908346 -0.646304 O 0.869353 7.772280 11.214580 -0.632591 O 5.925400 1.650223 0.378987 -0.601052 O 7.836124 1.967293 1.501855 -0.616339 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 Gd 0.077587 0.578691 5.877123 1.969086 156.739074 0.39975382E+04 0.14638185E+06 19.805713 17.550507 1.419204 2.166094 0.996818 81.571597 203.296047 0.578887 0.288947 -1.303609 0.039828 0.023552 0.030925 0.055653 -0.049217 0.104927 -0.105087 -0.032225 0.273521 -0.115496 -0.087044 0.202540 23.255460 30.472555 0.439771 -5.798999 21.062416 3.521365 18.231409 0.001396 2 Gd 2.883851 7.906523 9.783511 1.969086 156.739085 0.39975386E+04 0.14638187E+06 19.805714 17.550508 1.419204 2.166094 0.996818 81.571599 203.296057 0.578887 0.288947 -1.303609 -0.039828 -0.023552 -0.030925 0.055653 -0.049217 0.104927 -0.105087 -0.032225 0.273521 -0.115496 -0.087044 0.202540 23.255461 30.472557 0.439771 -5.798999 21.062417 3.521365 18.231409 0.001396 3 Cu -2.943881 4.242607 7.830317 0.499281 60.246246 0.13912368E+04 0.40610013E+05 13.332067 12.987936 1.842046 2.450386 0.994942 45.962350 115.469312 0.461491 0.454685 -1.121473 -0.000000 0.000000 -0.000000 0.000000 -0.061380 -0.077027 0.044886 0.001255 -0.092734 -0.087948 -0.037458 0.125406 14.722022 15.046063 2.994846 3.104941 17.998716 1.168435 11.121288 0.666728 4 Cu 3.546972 -4.128660 7.830317 0.492065 57.793010 0.12550290E+04 0.35882793E+05 13.461165 12.755718 1.769455 2.424788 0.994212 46.188688 116.746723 0.440642 0.486169 -1.097318 0.000000 0.000000 -0.000000 0.000000 -0.081651 0.007488 0.049952 -0.098753 -0.027023 -0.102217 -0.011189 0.113406 15.562975 17.352360 -1.160781 2.490675 15.727955 -5.619405 13.608609 0.619197 5 Cu 4.424600 0.000000 0.000000 0.534382 64.735378 0.13945959E+04 0.40711774E+05 14.014694 13.011469 1.982485 2.488091 0.996205 45.898333 115.121116 0.460892 0.455235 -1.121708 0.000000 -0.000000 0.000000 0.000000 0.062673 0.022028 0.004319 -0.127019 -0.134784 -0.077735 -0.034936 0.112671 16.446502 17.456975 -1.400987 1.997016 8.250780 0.308708 23.631752 0.767076 6 H 6.089514 1.030365 9.645384 0.134107 1.079510 0.83491753E+01 0.82245514E+02 1.701725 1.658504 -0.875071 2.465858 0.998816 3.365102 9.215222 0.503288 1.235437 -0.720419 -0.012388 -0.022319 0.003233 0.025730 0.001981 0.000229 -0.000659 -0.006784 -0.022064 -0.007399 -0.000229 0.007628 1.728111 1.634851 0.300721 -0.026207 2.197487 -0.040190 1.351995 0.001560 7 H -1.673116 2.040192 10.140261 0.148906 1.103904 0.86385268E+01 0.85986116E+02 1.749904 1.706253 -0.870656 2.482104 0.998697 3.324876 9.209260 0.486899 1.263801 -0.714990 0.020801 0.003666 0.023152 0.031339 -0.007272 0.008762 0.000403 0.010591 0.004604 -0.011602 -0.001858 0.013460 1.761740 1.770956 0.180125 0.311910 1.744542 0.298223 1.769723 0.000144 8 H 4.687819 4.233163 10.674288 0.118222 1.043309 0.81704871E+01 0.81120399E+02 1.745511 1.706884 -0.995653 2.411867 0.996500 3.590229 10.307638 0.461352 1.337184 -0.696996 -0.021314 0.027824 0.001578 0.035085 -0.003815 0.003605 0.004642 -0.007424 0.009440 -0.009151 0.001837 0.007314 1.764657 2.009425 -0.365657 0.036967 1.823431 0.123392 1.461116 0.000138 9 H 5.259573 2.953222 11.368054 0.102777 1.176012 0.93941832E+01 0.94095290E+02 1.729586 1.705840 -0.633917 2.566100 0.999877 3.269222 8.657622 0.526439 1.161580 -0.741040 -0.002663 -0.017832 0.022550 0.028872 0.001057 0.000608 0.001154 -0.009299 0.014976 -0.007283 0.001812 0.005471 1.707375 1.456498 0.143493 -0.098406 1.833501 -0.249842 1.832127 0.003120 10 H -2.332495 4.716822 12.027367 0.134092 1.003470 0.71504908E+01 0.67761146E+02 1.626482 1.537748 -0.618058 2.591115 0.999912 3.190702 8.570227 0.521189 1.240127 -0.719732 -0.008899 0.011703 0.026339 0.030164 0.002393 -0.001366 0.001335 -0.003073 0.017815 -0.006095 -0.000165 0.006260 1.697240 1.322936 0.044796 -0.033513 1.547878 0.495058 2.220907 -0.000230 11 H -1.434353 3.791230 11.144107 0.104116 1.184262 0.97469863E+01 0.99507601E+02 1.777890 1.765302 -0.980784 2.397602 0.996857 3.608223 9.962026 0.500404 1.198944 -0.727998 0.020742 -0.014718 -0.003063 0.025617 -0.003199 0.000813 -0.005106 -0.004644 -0.015579 -0.007356 -0.001012 0.008368 1.772699 1.910279 -0.254169 -0.051320 1.837341 0.169655 1.570476 -0.000007 12 H -1.069263 6.094062 10.669590 0.114568 0.882835 0.63861057E+01 0.60188380E+02 1.611142 1.544267 -1.003718 2.401185 0.995865 3.667111 10.582922 0.464076 1.400361 -0.682450 0.026548 0.016281 0.013292 0.033860 0.006692 -0.002164 0.000489 0.004223 0.009402 -0.008821 0.002631 0.006190 1.677738 1.784752 0.329478 0.320755 1.585575 0.338839 1.662886 0.003136 13 H -2.555237 6.221970 10.185676 0.110895 0.974267 0.75673317E+01 0.74345757E+02 1.707982 1.672977 -1.196891 2.302765 0.994124 3.838743 11.277575 0.449494 1.386975 -0.684705 -0.028319 0.018067 0.002986 0.033724 -0.005331 -0.007355 -0.000633 0.008389 0.007090 -0.009517 -0.001306 0.010823 1.735639 1.915850 -0.396935 0.060572 1.811968 0.037213 1.479098 0.000075 14 H -0.317929 3.581504 9.357229 0.123709 1.105387 0.89702537E+01 0.91927709E+02 1.863639 1.824222 -1.380733 2.227661 0.992200 3.925102 11.765046 0.429618 1.391175 -0.684404 0.000133 -0.026611 0.011543 0.029008 -0.005201 -0.004954 -0.004059 -0.009044 -0.032424 -0.013979 0.001552 0.012427 1.884570 1.797768 0.310234 -0.140717 2.253429 -0.119846 1.602513 0.000192 15 H 0.147354 4.214572 8.004150 0.137260 0.852326 0.64479298E+01 0.61441261E+02 1.623631 1.592182 -1.350610 2.250062 0.992585 3.809773 11.368534 0.435983 1.474336 -0.667981 0.010779 -0.006814 -0.028238 0.030984 -0.004073 -0.003160 -0.003062 0.000832 0.014161 -0.007973 0.001718 0.006256 1.648979 1.601399 -0.126892 -0.237202 1.479603 0.252730 1.865935 0.000283 16 H 4.062978 1.590966 9.607799 0.109440 1.105766 0.86823621E+01 0.85618964E+02 1.679829 1.655512 -0.624268 2.573384 0.999944 3.263954 8.691991 0.524706 1.183744 -0.734533 -0.008907 -0.023554 0.011779 0.027800 0.005503 0.004373 -0.002971 0.002544 -0.005726 -0.008598 0.001625 0.006973 1.674148 1.484773 0.126577 -0.034746 2.013927 -0.267359 1.523746 0.001375 17 H 3.520347 3.028385 9.272661 0.124305 0.970475 0.73727538E+01 0.71652919E+02 1.688710 1.640789 -1.017998 2.405073 0.996225 3.581449 10.317788 0.460251 1.369326 -0.689882 -0.029441 0.021183 0.002871 0.036383 0.000045 0.003220 0.003982 0.006049 -0.028734 -0.011326 0.002841 0.008485 1.723555 1.947636 -0.447524 -0.050994 1.773554 0.161028 1.449474 -0.000142 18 H 3.305563 1.611642 7.387121 0.131129 0.912176 0.66624697E+01 0.63380937E+02 1.638750 1.572768 -1.026500 2.394633 0.996565 3.615149 10.438186 0.462442 1.392276 -0.684309 -0.031473 -0.010939 -0.006751 0.033996 0.003666 -0.001635 -0.001265 -0.003503 0.018544 -0.007193 0.000335 0.006858 1.695886 2.101539 0.324876 0.256446 1.613605 0.127144 1.372513 0.001716 19 H 4.861233 1.382269 7.387121 0.109379 0.910458 0.68889019E+01 0.66125726E+02 1.638341 1.600506 -1.119105 2.344508 0.994535 3.735184 10.855153 0.457604 1.394427 -0.683623 0.021949 -0.021624 -0.006205 0.031430 -0.007293 -0.000954 -0.002667 -0.007449 -0.002034 -0.008488 -0.000381 0.008869 1.675394 1.803229 -0.387603 -0.059432 1.821100 0.150439 1.401853 -0.000062 20 H 4.778941 -1.688407 5.993325 0.124044 0.924730 0.70277774E+01 0.67967350E+02 1.671270 1.627110 -1.221313 2.299199 0.993903 3.790257 11.148077 0.448308 1.412690 -0.679687 -0.020758 0.004242 -0.018355 0.028032 -0.002813 0.006801 -0.003552 -0.002816 -0.007320 -0.008291 -0.000510 0.008801 1.709558 1.893057 0.019437 0.383935 1.491016 -0.060845 1.744601 0.000137 21 H 5.222715 -1.276126 7.430971 0.140979 0.860238 0.66641261E+01 0.63318483E+02 1.574688 1.572686 -0.995747 2.421300 0.996458 3.506679 10.075983 0.463177 1.391785 -0.685257 -0.008812 0.014107 0.024333 0.029474 -0.006612 -0.000796 0.003952 -0.013146 0.011810 -0.011334 0.001371 0.009963 1.575046 1.387574 -0.060763 -0.104478 1.695112 0.176276 1.642452 0.000078 22 H 7.166970 -2.863327 8.120039 0.114465 1.000510 0.74807218E+01 0.72605549E+02 1.688771 1.624432 -0.870788 2.459224 0.997675 3.566168 10.101765 0.477078 1.322789 -0.699335 0.021626 0.025494 -0.002971 0.033563 0.004989 0.004767 0.001858 0.003205 -0.004124 -0.005444 -0.003007 0.008451 1.744289 2.122309 0.358916 -0.122601 1.722053 -0.193404 1.388505 0.000810 23 H 6.664073 -4.348600 8.206172 0.114027 0.901177 0.67680923E+01 0.64722408E+02 1.633473 1.590500 -1.172917 2.325276 0.993842 3.716213 10.803192 0.456967 1.401627 -0.682289 0.005693 -0.032976 0.003819 0.033681 -0.003357 0.002017 0.001589 -0.016991 0.006813 -0.010674 0.002428 0.008246 1.682199 1.612888 -0.255529 0.005919 2.067726 -0.199794 1.365982 -0.000064 24 H 6.281365 -3.180614 10.188808 0.116136 1.094759 0.84812502E+01 0.83022619E+02 1.660727 1.630668 -0.644385 2.570565 0.999868 3.197447 8.442174 0.532190 1.175716 -0.736887 0.024565 -0.005021 0.019524 0.031777 0.003919 0.003321 -0.005495 0.003420 0.000490 -0.008902 0.004133 0.004768 1.655908 1.759410 -0.048527 0.333553 1.414397 -0.125805 1.793918 0.000953 25 H 5.324707 -2.206048 9.404211 0.118109 1.060404 0.82430668E+01 0.81352817E+02 1.708530 1.669335 -0.966818 2.422764 0.997273 3.490763 9.728239 0.489546 1.267737 -0.712163 -0.006395 0.032461 -0.008402 0.034135 0.000365 -0.002924 -0.000651 -0.007522 -0.030343 -0.010835 0.001964 0.008871 1.738252 1.529733 -0.198630 -0.031582 2.219858 -0.177428 1.465165 0.000022 26 H 0.244856 10.750194 10.444077 0.144572 0.882540 0.65658088E+01 0.62353470E+02 1.620854 1.574533 -1.066518 2.388125 0.995459 3.572672 10.371615 0.455499 1.415945 -0.680121 -0.013675 -0.012191 0.022288 0.028851 0.002920 -0.007166 -0.005382 -0.011807 0.007557 -0.010970 -0.000695 0.011665 1.668162 1.759663 0.179316 -0.337245 1.560851 -0.321279 1.683972 0.000047 27 H 1.710443 11.155265 10.085448 0.145580 1.110428 0.87285497E+01 0.88842162E+02 1.871165 1.801037 -1.391683 2.229769 0.993027 3.829122 11.438333 0.431812 1.393589 -0.684106 0.030704 0.003864 0.008561 0.032108 0.004361 0.003557 0.003099 0.007341 -0.014511 -0.006720 -0.002839 0.009559 1.933147 2.562901 -0.106100 0.195455 1.669904 -0.165923 1.566635 0.000787 28 H -0.629601 11.140243 5.144518 0.112926 1.164714 0.90356274E+01 0.89842717E+02 1.716969 1.668329 -0.952326 2.422290 0.997829 3.354001 8.919187 0.533268 1.155144 -0.740294 0.012811 -0.033958 0.006549 0.036880 -0.006435 -0.008455 0.004228 -0.009978 -0.012704 -0.012135 -0.001592 0.013726 1.740261 1.515213 -0.075706 -0.027509 2.234252 -0.236112 1.471318 0.000256 29 H -1.295471 12.166972 4.165729 0.099135 1.157984 0.90366223E+01 0.89307649E+02 1.677212 1.644089 -0.652060 2.551793 0.999868 3.258990 8.469444 0.552520 1.121697 -0.750323 -0.017712 0.007938 -0.022214 0.029499 -0.007561 -0.000597 -0.000510 0.008289 0.003411 -0.009244 0.001181 0.008063 1.674187 1.596736 -0.017599 0.272675 1.410460 -0.141116 2.015364 0.003224 30 H 0.473875 13.723824 4.597962 0.099859 0.921993 0.70647326E+01 0.67939657E+02 1.617317 1.591259 -0.990002 2.393632 0.995601 3.767859 10.802400 0.473872 1.344055 -0.693011 -0.004452 0.027003 0.000378 0.027371 -0.000674 0.005404 -0.005186 -0.008398 -0.026572 -0.012328 0.001802 0.010527 1.641543 1.404389 -0.039682 -0.003613 1.991095 -0.223677 1.529145 -0.000004 31 H 1.010511 12.416424 3.933951 0.122252 0.995524 0.73245854E+01 0.68528160E+02 1.496048 1.462814 -0.580178 2.593079 0.999986 3.044229 7.640376 0.597577 1.095536 -0.756487 0.012426 -0.015872 -0.021165 0.029228 -0.001145 -0.002567 0.005998 0.002874 0.006696 -0.006656 -0.000728 0.007385 1.495170 1.363160 -0.069134 -0.237708 1.332224 0.112540 1.790126 -0.000090 32 H 2.605946 12.881929 5.553261 0.103582 1.080624 0.82965968E+01 0.81592128E+02 1.696132 1.648619 -0.696968 2.530827 0.999648 3.443178 9.418772 0.506974 1.228491 -0.721493 0.027508 0.011207 -0.007515 0.030639 0.001069 -0.001197 0.002272 0.007314 0.000418 -0.005031 0.001050 0.003981 1.725073 2.192247 0.212324 -0.219620 1.488916 -0.132975 1.494056 0.001381 33 H 1.771808 11.726480 6.214140 0.117888 1.061238 0.81739169E+01 0.80310543E+02 1.697692 1.654968 -0.800845 2.495489 0.999225 3.404121 9.392781 0.496116 1.256552 -0.715432 -0.000672 -0.037033 0.006815 0.037661 -0.005035 0.003760 0.003129 -0.023585 0.006448 -0.014994 0.002681 0.012313 1.733486 1.482706 0.023587 0.010659 2.189874 -0.372677 1.527879 0.000043 34 H 1.631604 -0.055917 1.519081 0.141386 0.922237 0.68311056E+01 0.65755942E+02 1.687807 1.619319 -1.291277 2.280094 0.993215 3.730335 11.032355 0.442035 1.439478 -0.674879 -0.019971 0.005171 -0.021633 0.029892 0.007798 0.005893 -0.002629 0.007970 -0.000796 -0.011341 0.000988 0.010353 1.750791 1.818024 -0.092626 0.406222 1.340806 -0.181030 2.093544 0.000183 35 H -1.648828 15.537590 2.142375 0.138311 1.085152 0.90054465E+01 0.91474895E+02 1.786263 1.787513 -1.085573 2.369344 0.996922 3.595351 10.389941 0.453195 1.330529 -0.698911 0.005225 -0.029233 -0.005081 0.030128 0.001763 0.000679 -0.002119 -0.008817 -0.040281 -0.013652 0.002037 0.011614 1.768073 1.703306 -0.209971 -0.021659 1.935951 -0.024935 1.664963 0.000186 36 H 4.247542 0.001499 3.772647 0.114491 0.937292 0.68946300E+01 0.65977564E+02 1.649728 1.584556 -0.970615 2.410733 0.996489 3.664383 10.519649 0.468689 1.365638 -0.689456 -0.014327 -0.002972 0.029790 0.033189 0.000310 -0.002131 -0.003199 -0.001028 0.021413 -0.004583 -0.003840 0.008423 1.718567 1.573622 -0.013914 -0.272953 1.373218 -0.069918 2.208861 0.001588 37 H 5.281320 0.802979 2.900349 0.125742 0.876292 0.67735640E+01 0.64563856E+02 1.586501 1.580415 -0.994900 2.419012 0.996174 3.547838 10.181100 0.464705 1.382791 -0.686975 0.027259 0.023038 0.001285 0.035714 0.004679 0.004782 0.002836 -0.000916 -0.029658 -0.011453 0.000442 0.011011 1.594206 1.733579 0.239741 -0.027056 1.583253 0.062466 1.465787 -0.000136 38 H 2.921224 2.198714 2.818914 0.110190 0.969904 0.71653796E+01 0.69162607E+02 1.684539 1.611882 -0.951953 2.419815 0.996508 3.670189 10.547283 0.466676 1.359748 -0.690894 -0.016475 0.008132 0.028366 0.033796 -0.003898 -0.000079 0.002681 -0.006864 0.004004 -0.006018 0.000121 0.005897 1.757522 1.472292 -0.034532 -0.218108 1.421263 0.244733 2.379012 0.003578 39 H 4.100238 2.408226 1.815067 0.103980 1.103433 0.89405188E+01 0.90535330E+02 1.785338 1.763366 -0.990019 2.393529 0.996907 3.726157 10.706492 0.463764 1.304227 -0.703308 0.024988 0.019078 -0.010568 0.033167 0.002027 0.003470 -0.005731 -0.009666 -0.030309 -0.012788 0.001271 0.011518 1.786590 2.116281 0.257893 -0.043282 1.570708 0.019625 1.672782 0.000145 40 H 2.073424 3.408522 1.115037 0.139591 1.005291 0.74020180E+01 0.69701603E+02 1.544220 1.502684 -0.588219 2.608047 0.999966 2.967681 7.566518 0.568587 1.143975 -0.745485 -0.005708 0.026519 0.010030 0.028921 -0.002844 -0.000389 0.002043 -0.012397 0.004995 -0.007652 0.000828 0.006824 1.541035 1.310210 -0.154708 -0.029333 1.868200 0.199722 1.444693 -0.000236 41 H 1.448564 1.981055 0.977224 0.113838 0.965196 0.74430828E+01 0.72778798E+02 1.692564 1.653003 -1.163771 2.314070 0.994592 3.836640 11.222381 0.455018 1.376656 -0.686401 -0.021859 -0.013223 0.005989 0.026240 0.003336 0.000498 -0.001413 0.003347 0.017879 -0.006879 0.000734 0.006145 1.714064 2.077102 0.310413 -0.041266 1.536123 -0.010134 1.528966 -0.000028 42 H 1.808999 -5.315994 15.038907 0.104586 1.220232 0.99643229E+01 0.10180309E+03 1.794002 1.772674 -0.903939 2.439473 0.997846 3.463408 9.418234 0.506934 1.182610 -0.733984 0.030299 0.018371 0.009227 0.036615 0.004918 -0.002691 0.008248 -0.006762 -0.022482 -0.012784 0.000875 0.011909 1.779609 1.993209 0.299132 -0.099926 1.626797 -0.025570 1.718822 0.000057 43 H 0.325486 -5.427504 14.554993 0.100430 1.177143 0.92168627E+01 0.91916680E+02 1.724617 1.683403 -0.654535 2.553214 0.999794 3.312608 8.764660 0.532685 1.152987 -0.742124 -0.027193 0.008694 -0.011627 0.030826 -0.003515 0.005470 0.006946 0.000432 -0.002561 -0.010870 0.003856 0.007015 1.739174 1.785754 -0.234375 0.328759 1.528936 -0.214342 1.902832 0.003486 44 H -2.939602 9.943080 12.613075 0.107670 1.008077 0.76281427E+01 0.74267304E+02 1.688984 1.634333 -0.844209 2.472916 0.997693 3.546410 10.003630 0.479108 1.313087 -0.701860 -0.028147 0.002665 -0.020622 0.034994 -0.007501 0.003536 -0.002504 0.013400 0.009038 -0.011616 0.000754 0.010862 1.742108 1.787194 -0.126411 0.335545 1.412914 -0.256657 2.026217 0.001545 45 H 2.557754 -6.386998 13.269255 0.101124 1.068761 0.86699268E+01 0.87297480E+02 1.763175 1.748265 -1.001007 2.392894 0.995937 3.735048 10.771647 0.460139 1.321997 -0.699533 0.027062 0.018491 0.003382 0.032950 0.010974 -0.004703 0.003667 0.002477 -0.003538 -0.013304 0.001571 0.011733 1.769588 1.914247 0.259517 -0.102597 1.720086 -0.111685 1.674431 -0.000139 46 H -4.519125 8.887039 13.590298 0.136345 0.980632 0.75019600E+01 0.73819115E+02 1.742575 1.685352 -1.335062 2.249149 0.993716 3.846573 11.448311 0.438404 1.419834 -0.678170 -0.009307 0.001343 -0.026738 0.028344 0.003486 -0.002219 -0.002554 0.002317 0.015864 -0.006376 -0.000739 0.007115 1.798821 1.823538 0.020714 0.348266 1.314557 -0.095607 2.258368 0.001543 47 H -0.634255 -7.689447 15.126606 0.141297 0.906891 0.67361888E+01 0.64294875E+02 1.642630 1.589146 -1.044281 2.397691 0.995811 3.565165 10.329865 0.456456 1.405869 -0.682266 -0.020404 0.010570 0.015712 0.027837 0.002351 -0.004708 0.001588 0.010111 -0.013837 -0.007395 -0.001845 0.009240 1.689062 1.821554 -0.059198 -0.358930 1.314506 0.180830 1.931127 -0.000002 48 H -3.128076 7.454849 6.015250 0.134107 1.079510 0.83491808E+01 0.82245586E+02 1.701726 1.658504 -0.875072 2.465858 0.998816 3.365103 9.215227 0.503288 1.235437 -0.720419 0.012388 0.022319 -0.003233 0.025730 0.001981 0.000229 -0.000659 -0.006784 -0.022065 -0.007399 -0.000229 0.007628 1.728112 1.634852 0.300721 -0.026207 2.197488 -0.040190 1.351996 0.001560 49 H 4.634554 6.445022 5.520373 0.148906 1.103904 0.86385341E+01 0.85986210E+02 1.749905 1.706254 -0.870656 2.482104 0.998697 3.324877 9.209265 0.486899 1.263801 -0.714990 -0.020801 -0.003666 -0.023152 0.031339 -0.007272 0.008762 0.000403 0.010591 0.004604 -0.011602 -0.001858 0.013460 1.761741 1.770957 0.180125 0.311910 1.744543 0.298223 1.769724 0.000144 50 H -1.726381 4.252051 4.986346 0.118222 1.043309 0.81704875E+01 0.81120407E+02 1.745511 1.706884 -0.995653 2.411867 0.996500 3.590229 10.307640 0.461352 1.337184 -0.696996 0.021314 -0.027824 -0.001578 0.035085 -0.003815 0.003605 0.004642 -0.007424 0.009440 -0.009151 0.001837 0.007314 1.764657 2.009425 -0.365657 0.036968 1.823431 0.123392 1.461116 0.000137 51 H -2.298135 5.531992 4.292580 0.102777 1.176012 0.93941906E+01 0.94095394E+02 1.729588 1.705842 -0.633917 2.566100 0.999877 3.269222 8.657627 0.526438 1.161581 -0.741040 0.002663 0.017832 -0.022551 0.028872 0.001057 0.000608 0.001154 -0.009299 0.014976 -0.007283 0.001812 0.005471 1.707377 1.456500 0.143494 -0.098406 1.833503 -0.249842 1.832129 0.003121 52 H 5.293933 3.768392 3.633267 0.134092 1.003470 0.71504899E+01 0.67761131E+02 1.626482 1.537748 -0.618058 2.591115 0.999912 3.190702 8.570225 0.521189 1.240126 -0.719732 0.008899 -0.011703 -0.026339 0.030164 0.002393 -0.001366 0.001335 -0.003073 0.017815 -0.006095 -0.000165 0.006260 1.697240 1.322936 0.044796 -0.033513 1.547877 0.495057 2.220906 -0.000230 53 H 4.395791 4.693984 4.516527 0.104116 1.184262 0.97469863E+01 0.99507601E+02 1.777890 1.765302 -0.980784 2.397602 0.996857 3.608223 9.962026 0.500404 1.198944 -0.727998 -0.020742 0.014718 0.003063 0.025617 -0.003199 0.000813 -0.005106 -0.004644 -0.015579 -0.007356 -0.001012 0.008368 1.772699 1.910279 -0.254169 -0.051320 1.837341 0.169655 1.570476 -0.000007 54 H 4.030701 2.391152 4.991044 0.114568 0.882835 0.63861108E+01 0.60188437E+02 1.611142 1.544267 -1.003718 2.401185 0.995865 3.667112 10.582923 0.464077 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0.063782 9.040386 8.058251 -2.828821 2.702486 10.401964 -4.050021 8.660941 0.009036 164 O 0.516989 -0.635702 3.752288 -0.646304 35.156209 0.55571896E+03 0.13458497E+05 8.448780 7.247674 0.459404 2.175314 0.996612 28.696976 75.497787 0.713496 0.354465 -1.143609 0.020880 -0.026863 -0.051078 0.061372 0.007492 0.001146 -0.053885 0.039864 -0.165645 -0.086326 0.035699 0.050628 9.557411 14.041130 2.743696 -2.038696 6.102183 -1.020727 8.528918 0.002724 165 O 2.092085 0.712934 4.446054 -0.632591 37.972011 0.65342110E+03 0.16430916E+05 8.906688 7.905861 0.437598 2.179162 0.995649 28.647056 76.073795 0.679049 0.358704 -1.143520 0.051824 0.010788 -0.023155 0.057778 -0.008182 0.068260 0.028429 -0.075902 0.039058 -0.093917 0.024898 0.069019 9.828780 8.774745 1.757909 0.197823 8.145483 3.186465 12.566114 0.000938 166 O -2.963962 6.834991 15.281647 -0.601052 35.138396 0.59649102E+03 0.14791541E+05 8.581847 7.692774 0.057816 2.048992 0.994788 29.184244 79.215715 0.663901 0.372043 -1.123159 -0.012957 0.023244 -0.014255 0.030189 -0.011254 0.007712 0.008783 0.189128 0.114585 -0.114886 0.037424 0.077461 9.319934 13.017705 -0.554346 3.440916 5.651098 -0.181546 9.291001 0.017944 167 O -4.874686 6.517921 14.158779 -0.616338 33.522880 0.50299511E+03 0.11867604E+05 8.087627 6.804937 0.896043 2.299273 0.999610 28.631918 74.059640 0.751954 0.345236 -1.152553 0.019051 0.005518 0.016356 0.025708 0.073653 -0.011105 0.064964 0.149380 0.066053 -0.141364 0.043796 0.097568 8.983632 12.810908 3.313055 2.805569 6.841920 1.936057 7.298067 0.010015 168 O 4.539569 6.085518 8.459874 -0.597453 35.062842 0.67848612E+03 0.17320383E+05 8.556594 8.210239 -0.049017 2.020440 0.993744 29.092190 79.294675 0.644003 0.372565 -1.126332 0.016431 -0.034234 -0.027154 0.046683 0.042465 0.065373 -0.042734 -0.010506 -0.039999 -0.103203 0.042890 0.060313 8.969606 8.615393 -2.060648 -0.067840 10.968212 -0.370655 7.325211 -0.001575 169 O 3.732939 7.916071 7.506142 -0.653597 36.591081 0.55592306E+03 0.13458215E+05 8.714474 7.224070 0.457412 2.170727 0.997785 28.911790 75.929039 0.718709 0.352031 -1.146131 -0.010427 -0.006857 -0.045063 0.046759 -0.023559 0.026468 0.049319 -0.012197 -0.272258 -0.113080 0.038879 0.074201 10.347294 10.106367 -5.360753 -1.603825 14.759914 2.046686 6.175601 -0.000071 170 O 1.345019 2.400321 6.596259 -0.694866 41.790770 0.70978503E+03 0.18273471E+05 9.553509 8.287218 0.156896 2.072839 0.994442 29.873981 81.024898 0.655677 0.362846 -1.136986 0.048869 0.054860 0.021401 0.076523 -0.013538 -0.067962 -0.011279 -0.048762 -0.049502 -0.086855 0.035053 0.051802 10.608302 12.320601 4.318057 -1.007909 13.004437 0.274477 6.499869 0.001505 171 O 1.489643 3.912086 4.973817 -0.598252 25.965163 0.44117630E+03 0.10073065E+05 6.670173 6.321797 1.042108 2.355206 0.999621 27.866415 70.900354 0.789689 0.339704 -1.157249 0.004274 -0.016556 0.004904 0.017788 -0.115400 -0.023230 0.011671 -0.015050 0.220239 -0.152712 0.051839 0.100873 6.635198 6.734716 -0.822058 1.421051 5.330078 -0.423265 7.840800 0.006122 172 O -3.647840 8.531272 10.140261 -0.631828 35.593442 0.59016895E+03 0.14472997E+05 8.488907 7.478385 0.483329 2.202121 0.994507 28.108302 73.806421 0.702835 0.355362 -1.145757 0.058342 0.026119 0.010263 0.064741 -0.011782 0.015011 0.000769 -0.124837 0.136024 -0.087884 0.040787 0.047098 9.403656 8.044636 -0.479269 0.829115 12.531792 -2.502568 7.634539 0.001224 173 O 3.924722 10.163518 9.429268 -0.631553 39.518840 0.62970268E+03 0.15709903E+05 9.200409 7.777597 0.399049 2.165010 0.995675 28.690259 76.222125 0.681524 0.360236 -1.140768 0.021938 0.038088 -0.009858 0.045047 -0.049355 0.029473 0.042075 0.078956 0.066803 -0.096124 0.039384 0.056740 10.563053 16.502193 -1.819156 0.317493 9.342028 -1.572999 5.844938 0.000527 174 O 1.705331 -0.619615 6.998737 -0.695795 48.854887 0.68541817E+03 0.17467249E+05 10.602747 8.094326 0.315149 2.121627 0.996055 29.754135 79.908692 0.670502 0.358457 -1.142113 0.054150 -0.021642 0.058923 0.082901 -0.015278 -0.035794 -0.027279 -0.036250 -0.208494 -0.089143 0.028763 0.060380 13.339612 11.883653 -7.070519 1.708480 21.129238 -2.916127 7.005947 0.002031 175 O 2.760892 -2.175733 8.048000 -0.503980 30.918106 0.45818713E+03 0.10639684E+05 7.885067 6.724335 -0.005978 2.077579 0.994190 26.322021 69.199215 0.712743 0.370073 -1.124350 -0.006008 -0.004695 -0.010848 0.013259 0.005342 -0.022427 -0.062789 0.049782 -0.139702 -0.092462 0.028680 0.063782 9.040387 8.058252 -2.828820 2.702486 10.401965 -4.050022 8.660943 0.009036 176 O 2.444449 9.120916 11.908346 -0.646304 35.156204 0.55571885E+03 0.13458494E+05 8.448779 7.247673 0.459404 2.175314 0.996612 28.696974 75.497778 0.713496 0.354465 -1.143609 -0.020880 0.026863 0.051078 0.061372 0.007492 0.001146 -0.053885 0.039864 -0.165645 -0.086326 0.035699 0.050628 9.557409 14.041128 2.743696 -2.038696 6.102183 -1.020727 8.528917 0.002724 177 O 0.869353 7.772280 11.214580 -0.632591 37.972008 0.65342106E+03 0.16430915E+05 8.906688 7.905861 0.437598 2.179162 0.995649 28.647055 76.073793 0.679049 0.358704 -1.143520 -0.051824 -0.010788 0.023155 0.057778 -0.008182 0.068260 0.028429 -0.075902 0.039057 -0.093917 0.024898 0.069019 9.828780 8.774745 1.757909 0.197823 8.145483 3.186465 12.566114 0.000937 178 O 5.925400 1.650223 0.378987 -0.601052 35.138404 0.59649118E+03 0.14791546E+05 8.581849 7.692775 0.057816 2.048992 0.994788 29.184246 79.215726 0.663901 0.372043 -1.123159 0.012957 -0.023244 0.014255 0.030189 -0.011255 0.007712 0.008783 0.189128 0.114585 -0.114886 0.037424 0.077461 9.319936 13.017708 -0.554346 3.440917 5.651099 -0.181546 9.291003 0.017945 179 O 7.836124 1.967293 1.501855 -0.616339 33.522911 0.50299567E+03 0.11867621E+05 8.087633 6.804942 0.896041 2.299272 0.999610 28.631927 74.059679 0.751953 0.345236 -1.152553 -0.019051 -0.005519 -0.016356 0.025708 0.073653 -0.011105 0.064964 0.149381 0.066054 -0.141364 0.043796 0.097568 8.983638 12.810918 3.313058 2.805572 6.841925 1.936058 7.298073 0.010015 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 2.998604 The total net atomic charge of the unit cell is 0.000001 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= 136816 The rms potential error without charges in kcal/mol is= 6.32075 The rms potential error with partial charges in kcal/mol is= 0.54157 The RRMSE value at monopole order= 0.08568 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.53861 The RRMSE value at monopole order with cloud penetration is= 0.08521 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.35149 The RRMSE value at dipole order= 0.05561 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.35180 The RRMSE value at dipole order with cloud penetration= 0.05566 ****************************************************** 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.