272 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 10.110000 0.000000 0.000000 }, { 0.000000 21.835000 0.000000 }, { 0.000000 -0.395420 13.981409 }] Gd 4.414633 16.285174 10.747789 2.051339 Gd 2.529017 16.336751 0.377498 2.015408 Gd 9.469633 4.956696 10.224325 2.051339 Gd 7.584016 5.300539 6.613206 2.015408 Gd 5.695367 5.154406 3.233620 2.051338 Gd 7.580984 5.102829 13.603911 2.015408 Gd 0.640367 16.482884 3.757084 2.051338 Gd 2.525983 16.139041 7.368203 2.015408 H 7.198320 9.651557 11.331932 0.110039 H 1.426521 0.419608 12.107900 0.112510 H 1.183881 18.040662 10.093179 0.154060 H 9.952284 17.448282 10.656630 0.156244 H 8.324574 19.009058 11.443783 0.118736 H 6.538137 11.607848 12.339992 0.108761 H 2.046264 20.171778 11.327738 0.120152 H 2.737788 10.439689 12.107900 0.107963 H 4.631391 12.622906 13.816428 0.171016 H 3.185661 12.413783 13.258570 0.166647 H 7.731117 21.103121 12.212761 0.110337 H 3.405048 8.493160 11.063489 0.110226 H 9.121242 12.118743 12.650379 0.106184 H 0.389235 11.347704 2.237025 0.105729 H 8.593500 13.812701 0.699070 0.160595 H 9.231441 13.394100 2.066452 0.161169 H 5.072187 7.179164 9.965948 0.161086 H 6.485565 7.814774 9.726866 0.155635 H 9.733908 1.582985 13.589930 0.161902 H 8.255826 1.306863 13.162098 0.156898 H 7.060824 18.742980 13.826215 0.149781 H 6.383454 19.000284 1.254132 0.150847 H 5.897163 21.170256 2.041286 0.106785 H 5.066121 19.985683 12.194585 0.119265 H 2.143320 11.590313 9.640182 0.110039 H 6.481521 20.822262 8.864213 0.112511 H 6.238881 3.201208 10.878934 0.154060 H 4.897284 3.793588 10.315484 0.156243 H 3.269574 2.232812 9.528330 0.118736 H 1.483137 9.634022 8.632122 0.108761 H 7.101264 1.070092 9.644376 0.120152 H 7.792788 10.802181 8.864213 0.107963 H 9.686391 8.618964 7.155685 0.171016 H 8.240661 8.828087 7.713543 0.166647 H 2.676117 0.138749 8.759353 0.110337 H 8.460048 12.748710 9.908625 0.110226 H 4.066242 9.123127 8.321735 0.106184 H 5.444235 10.289586 4.753679 0.105729 H 3.538500 7.824588 6.291634 0.160595 H 4.176441 8.243190 4.924252 0.161169 H 0.017187 14.062706 11.006165 0.161086 H 1.430565 13.427096 11.245247 0.155635 H 4.678908 19.658885 7.382184 0.161902 H 3.200826 19.935007 7.810015 0.156898 H 2.005824 2.498890 7.145898 0.149781 H 1.328454 2.637006 5.736572 0.150847 H 0.842163 0.467034 4.949419 0.106785 H 0.011121 1.256187 8.777529 0.119265 H 2.911680 11.788023 2.649477 0.110039 H 8.683479 21.019972 1.873509 0.112511 H 8.926119 3.398918 3.888230 0.154060 H 0.157716 3.991298 3.324779 0.156244 H 1.785426 2.430522 2.537626 0.118736 H 3.571863 9.831732 1.641417 0.108761 H 8.063736 1.267802 2.653671 0.120152 H 7.372212 10.999891 1.873509 0.107963 H 5.478609 8.816674 0.164981 0.171016 H 6.924339 9.025797 0.722839 0.166647 H 2.378883 0.336459 1.768648 0.110337 H 6.704952 12.946420 2.917920 0.110226 H 0.988758 9.320837 1.331030 0.106184 H 9.720765 10.091876 11.744384 0.105729 H 1.516500 7.626878 13.282339 0.160595 H 0.878559 8.045480 11.914957 0.161169 H 5.037813 14.260416 4.015461 0.161086 H 3.624435 13.624806 4.254543 0.155635 H 0.376092 19.856595 0.391479 0.161902 H 1.854174 20.132717 0.819311 0.156898 H 3.049176 2.696600 0.155194 0.149781 H 3.726546 2.439296 12.727277 0.150846 H 4.212837 0.269324 11.940123 0.106785 H 5.043879 1.453897 1.786824 0.119265 H 7.966680 9.849267 4.341227 0.110039 H 3.628479 0.617318 5.117196 0.112511 H 3.871119 18.238372 3.102475 0.154060 H 5.212716 17.645992 3.665925 0.156243 H 6.840426 19.206768 4.453079 0.118736 H 8.626863 11.805558 5.349287 0.108761 H 3.008736 20.369488 4.337033 0.120152 H 2.317212 10.637399 5.117196 0.107963 H 0.423609 12.820616 6.825724 0.171016 H 1.869339 12.611493 6.267866 0.166647 H 7.433883 21.300831 5.222056 0.110337 H 1.649952 8.690870 4.072784 0.110226 H 6.043758 12.316453 5.659674 0.106184 H 4.665765 11.149994 9.227730 0.105729 H 6.571500 13.614992 7.689775 0.160595 H 5.933559 13.196390 9.057157 0.161169 H -0.017187 7.376874 2.975244 0.161086 H 8.679435 8.012484 2.736162 0.155634 H 5.431092 1.780695 6.599225 0.161902 H 6.909174 1.504573 6.171394 0.156898 H 8.104176 18.940690 6.835511 0.149780 H 8.781546 18.802574 8.244837 0.150846 H 9.267837 20.972546 9.031990 0.106785 H -0.011121 20.183393 5.203880 0.119265 C 1.391136 17.291559 11.990456 0.720431 C 4.244178 13.790478 12.193187 0.741238 C 4.560621 11.252094 12.319019 0.155408 C 5.372454 8.868287 11.078868 0.157584 C 6.292464 9.807971 11.475941 -0.156292 C 0.777459 -0.235377 11.982068 -0.144334 C 0.625809 17.972209 10.884527 -0.410803 C 0.202200 19.356262 11.334728 0.153559 C 8.979702 19.653127 11.584995 -0.172377 C 5.895141 10.984926 12.084132 -0.148459 C 9.577203 0.054623 12.258899 0.155752 C 1.153551 20.346360 11.516487 -0.159054 C 3.641622 10.294567 11.942920 -0.160721 C 4.114770 12.518443 13.001312 -0.416142 C 8.625852 20.913098 12.044984 -0.156685 C 4.042989 9.118226 11.320747 -0.165212 C 6.429960 6.621340 11.376673 0.726921 C 9.519576 11.475287 13.190061 -0.161375 C 9.743007 12.149572 0.550868 0.155871 C 0.380136 14.517204 0.926967 0.738300 C 0.229497 11.179274 1.336623 -0.154125 C 9.407355 13.490564 1.118513 -0.418333 C 9.215265 2.565627 11.896781 0.734647 C 5.829426 7.595984 10.406363 -0.407857 C 9.163704 1.389421 12.829341 -0.412131 C 5.293596 17.702970 13.749318 0.770502 C 6.212595 19.170749 0.314582 -0.410822 C 5.598918 20.547805 0.155194 0.151287 C 5.563533 21.433194 1.213586 -0.165979 C 5.069154 20.569851 12.917424 -0.158451 C 6.446136 3.950311 8.981657 0.720431 C 9.299178 7.451392 8.778927 0.741238 C 9.615621 9.989776 8.653094 0.155408 C 0.317454 12.373583 9.893245 0.157584 C 1.237464 11.433899 9.496173 -0.156292 C 5.832459 21.477247 8.990046 -0.144334 C 5.680809 3.269661 10.087587 -0.410803 C 5.257200 1.885608 9.637385 0.153559 C 3.924702 1.588743 9.387118 -0.172377 C 0.840141 10.256944 8.887982 -0.148459 C 4.522203 21.187247 8.713214 0.155752 C 6.208551 0.895510 9.455627 -0.159054 C 8.696622 10.947303 9.029194 -0.160721 C 9.169770 8.723427 7.970801 -0.416142 C 3.570852 0.328772 8.927130 -0.156685 C 9.097989 12.123644 9.651367 -0.165212 C 1.374960 14.620530 9.595441 0.726921 C 4.464576 9.766583 7.782052 -0.161375 C 4.688007 9.487718 6.439837 0.155871 C 5.435136 7.120086 6.063737 0.738300 C 5.284497 10.458016 5.654082 -0.154125 C 4.352355 8.146726 5.872192 -0.418333 C 4.160265 18.676243 9.075333 0.734647 C 0.774426 13.645886 10.565751 -0.407857 C 4.108704 19.852449 8.142773 -0.412131 C 0.238596 3.538900 7.222796 0.770502 C 1.157595 2.466541 6.676123 -0.410823 C 0.543918 1.089485 6.835511 0.151287 C 0.508533 0.204096 5.777118 -0.165979 C 0.014154 0.672019 8.054690 -0.158451 C 8.718864 4.148021 1.990953 0.720431 C 5.865822 7.649102 1.788222 0.741238 C 5.549379 10.187486 1.662390 0.155408 C 4.737546 12.571293 2.902541 0.157584 C 3.817536 11.631609 2.505468 -0.156292 C 9.332541 21.674957 1.999341 -0.144333 C 9.484191 3.467371 3.096882 -0.410803 C 9.907800 2.083318 2.646681 0.153559 C 1.130298 1.786453 2.396414 -0.172377 C 4.214859 10.454654 1.897277 -0.148459 C 0.532797 21.384957 1.722510 0.155752 C 8.956449 1.093220 2.464922 -0.159054 C 6.468378 11.145013 2.038489 -0.160721 C 5.995230 8.921137 0.980097 -0.416142 C 1.484148 0.526482 1.936425 -0.156685 C 6.067011 12.321354 2.660662 -0.165212 C 3.680040 14.818240 2.604736 0.726921 C 0.590424 9.964293 0.791348 -0.161372 C 0.366993 9.290008 13.430541 0.155870 C 9.729864 6.922376 13.054442 0.738300 C 9.880503 10.260306 12.644786 -0.154122 C 0.702645 7.949016 12.862896 -0.418333 C 0.894735 18.873953 2.084628 0.734647 C 4.280574 13.843596 3.575046 -0.407857 C 0.946296 20.050159 1.152068 -0.412130 C 4.816404 3.736610 0.232091 0.770502 C 3.897405 2.268831 13.666827 -0.410822 C 4.511082 0.891775 13.826215 0.151286 C 4.546467 0.006386 12.767823 -0.165976 C 5.040846 0.869729 1.063985 -0.158448 C 3.663864 17.489269 4.999752 0.720431 C 0.810822 13.988188 5.202482 0.741238 C 0.494379 11.449804 5.328315 0.155408 C 9.792546 9.065997 4.088164 0.157584 C 8.872536 10.005681 4.485236 -0.156292 C 4.277541 -0.037667 4.991363 -0.144334 C 4.429191 18.169919 3.893822 -0.410803 C 4.852800 19.553972 4.344024 0.153559 C 6.185298 19.850837 4.594291 -0.172377 C 9.269859 11.182636 5.093427 -0.148459 C 5.587797 0.252333 5.268195 0.155752 C 3.901449 20.544070 4.525782 -0.159054 C 1.413378 10.492277 4.952215 -0.160721 C 0.940230 12.716153 6.010608 -0.416142 C 6.539148 21.110808 5.054279 -0.156685 C 1.012011 9.315936 4.330042 -0.165212 C 8.735040 6.819050 4.385968 0.726920 C 5.645424 11.672997 6.199357 -0.161372 C 5.421993 11.951862 7.541572 0.155870 C 4.674864 14.319494 7.917672 0.738300 C 4.825503 10.981564 8.327327 -0.154122 C 5.757645 13.292854 8.109217 -0.418333 C 5.949735 2.763337 4.906076 0.734647 C 9.335574 7.793694 3.415658 -0.407857 C 6.001296 1.587131 5.838636 -0.412131 C 9.871404 17.900680 6.758613 0.770502 C 8.952405 18.973039 7.305286 -0.410822 C 9.566082 20.350095 7.145898 0.151286 C 9.601467 21.235484 8.204291 -0.165976 C -0.014154 20.767561 5.926719 -0.158448 O 3.693183 14.850760 12.634160 -0.772290 O 0.750162 16.709985 12.905260 -0.644283 O 8.401410 3.510649 12.097414 -0.752679 O 4.357410 17.722835 0.501094 -0.673069 O 0.295212 15.633195 1.529007 -0.770328 O 1.345641 14.279147 0.187770 -0.612996 O 10.025076 2.649772 10.959747 -0.630416 O 4.865943 13.858110 11.129761 -0.631861 O 5.911317 6.488949 12.506370 -0.625445 O 2.642754 17.327032 12.040929 -0.728565 O 5.517027 17.259197 12.602003 -0.707075 O 7.432872 5.914679 11.086139 -0.742656 O 8.748183 6.391110 8.337953 -0.772291 O 5.805162 4.531885 8.066854 -0.644283 O 3.346410 17.731221 8.874699 -0.752679 O 9.412410 3.914455 6.489611 -0.673069 O 5.350212 6.004095 5.461698 -0.770328 O 6.400641 7.358143 6.802934 -0.612996 O 4.970076 18.592098 10.012367 -0.630416 O 9.920943 7.383760 9.842353 -0.631861 O 0.856317 14.752921 8.465743 -0.625445 O 7.697754 3.914838 8.931184 -0.728565 O 0.462027 3.982673 8.370110 -0.707075 O 2.377872 15.327191 9.885975 -0.742656 O 6.416817 6.588820 1.347249 -0.772290 O 9.359838 4.729595 1.076149 -0.644283 O 1.708590 17.928931 1.883995 -0.752679 O 5.752590 3.716745 13.480315 -0.673069 O 9.814788 5.806385 12.452402 -0.770328 O 8.764359 7.160433 13.793639 -0.612996 O 0.084924 18.789808 3.021662 -0.630416 O 5.244057 7.581470 2.851648 -0.631861 O 4.198683 14.950631 1.475039 -0.625445 O 7.467246 4.112548 1.940480 -0.728565 O 4.592973 4.180383 1.379406 -0.707075 O 2.677128 15.524901 2.895270 -0.742656 O 1.361817 15.048470 5.643456 -0.772290 O 4.304838 16.907695 5.914555 -0.644283 O 6.763590 3.708359 5.106710 -0.752679 O 0.697590 17.525125 7.491798 -0.673069 O 4.759788 15.435485 8.519711 -0.770328 O 3.709359 14.081437 7.178475 -0.612996 O 5.139924 2.847482 3.969042 -0.630416 O 0.189057 14.055820 4.139056 -0.631861 O 9.253683 6.686659 5.515666 -0.625445 O 2.412246 17.524742 5.050225 -0.728565 O 9.647973 17.456907 5.611299 -0.707075 O 7.732128 6.112389 4.095434 -0.742656 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 4.414633 16.285174 10.747789 2.051339 139.571329 0.34337832E+04 0.12099532E+06 18.079481 16.156912 1.595255 2.232320 0.997276 79.002579 192.862641 0.609727 0.285085 -1.308585 -0.000135 0.009897 -0.001373 0.009992 -0.008605 -0.013912 0.023385 0.292874 -0.207146 -0.122219 -0.059849 0.182068 19.690398 13.920343 1.212372 1.062322 21.725484 0.733650 23.425367 0.000001 2 Gd 2.529017 16.336751 0.377498 2.015408 154.210299 0.40110316E+04 0.14662120E+06 20.283385 18.376485 1.545194 2.214313 0.997071 80.015639 197.574142 0.530720 0.315719 -1.278341 0.025906 0.017475 -0.001018 0.031266 -0.002645 0.000673 0.050527 -0.046939 0.147027 -0.048402 -0.031973 0.080376 22.216064 17.660315 0.085877 -1.331991 23.695516 -0.660554 25.292361 0.000011 3 Gd 9.469633 4.956696 10.224325 2.051339 139.571343 0.34337835E+04 0.12099533E+06 18.079482 16.156913 1.595254 2.232320 0.997276 79.002580 192.862646 0.609727 0.285085 -1.308585 -0.000135 -0.009896 0.001373 0.009992 0.008605 0.013912 0.023385 0.292874 -0.207146 -0.122219 -0.059849 0.182068 19.690400 13.920340 -1.212370 -1.062320 21.725484 0.733652 23.425375 0.000001 4 Gd 7.584016 5.300539 6.613206 2.015408 154.210314 0.40110316E+04 0.14662120E+06 20.283386 18.376485 1.545194 2.214313 0.997071 80.015638 197.574138 0.530720 0.315719 -1.278341 0.025906 -0.017475 0.001018 0.031266 0.002645 -0.000673 0.050527 -0.046939 0.147027 -0.048402 -0.031973 0.080376 22.216066 17.660315 -0.085875 1.331996 23.695522 -0.660553 25.292362 0.000012 5 Gd 5.695367 5.154406 3.233620 2.051338 139.571418 0.34337860E+04 0.12099544E+06 18.079490 16.156920 1.595252 2.232319 0.997276 79.002593 192.862711 0.609727 0.285086 -1.308585 0.000135 -0.009896 0.001373 0.009992 -0.008605 -0.013912 0.023385 0.292874 -0.207146 -0.122219 -0.059849 0.182068 19.690409 13.920350 1.212373 1.062323 21.725496 0.733651 23.425381 0.000001 6 Gd 7.580984 5.102829 13.603911 2.015408 154.210274 0.40110312E+04 0.14662119E+06 20.283387 18.376488 1.545192 2.214312 0.997071 80.015656 197.574218 0.530720 0.315719 -1.278340 -0.025906 -0.017475 0.001018 0.031266 -0.002645 0.000673 0.050527 -0.046939 0.147027 -0.048402 -0.031973 0.080376 22.216066 17.660316 0.085877 -1.331992 23.695519 -0.660555 25.292364 0.000012 7 Gd 0.640367 16.482884 3.757084 2.051338 139.571411 0.34337857E+04 0.12099543E+06 18.079489 16.156919 1.595252 2.232319 0.997276 79.002592 192.862703 0.609727 0.285086 -1.308585 0.000135 0.009896 -0.001373 0.009992 0.008605 0.013912 0.023385 0.292874 -0.207146 -0.122219 -0.059849 0.182068 19.690408 13.920346 -1.212370 -1.062321 21.725492 0.733651 23.425385 0.000001 8 Gd 2.525983 16.139041 7.368203 2.015408 154.210312 0.40110313E+04 0.14662119E+06 20.283390 18.376488 1.545193 2.214312 0.997071 80.015654 197.574207 0.530720 0.315719 -1.278340 -0.025906 0.017475 -0.001018 0.031266 0.002645 -0.000673 0.050527 -0.046939 0.147027 -0.048402 -0.031973 0.080376 22.216070 17.660320 -0.085876 1.331996 23.695526 -0.660552 25.292366 0.000011 9 H 7.198320 9.651557 11.331932 0.110039 0.906124 0.65145804E+01 0.61463092E+02 1.608582 1.540349 -0.984722 2.408761 0.997564 3.592431 10.240146 0.475330 1.365788 -0.689439 0.032539 -0.007786 -0.003533 0.033643 -0.004973 -0.002519 0.010083 0.000310 -0.038252 -0.017113 0.002638 0.014476 1.639451 2.188070 -0.106592 -0.123431 1.361924 0.040835 1.368358 0.000008 10 H 1.426521 0.419608 12.107900 0.112510 0.918654 0.67072708E+01 0.63574236E+02 1.609046 1.552840 -0.940042 2.434171 0.997855 3.532337 10.004666 0.479327 1.348152 -0.693529 0.023025 0.026284 0.003840 0.035153 0.004621 -0.002666 0.010151 -0.002818 -0.040010 -0.018144 0.004604 0.013541 1.616329 1.850043 0.329783 0.085901 1.654138 0.093336 1.344806 -0.000007 11 H 1.183881 18.040662 10.093179 0.154060 0.912501 0.68342358E+01 0.66005419E+02 1.691216 1.631716 -1.377819 2.236840 0.993272 3.812703 11.413946 0.434096 1.460933 -0.670230 0.014910 0.006422 -0.019090 0.025059 0.004761 -0.004424 -0.002855 0.000397 -0.002279 -0.005007 -0.003159 0.008166 1.720655 1.645027 -0.032649 -0.378713 1.470427 0.007085 2.046513 -0.000000 12 H 9.952284 17.448282 10.656630 0.156244 1.014004 0.78805865E+01 0.77066291E+02 1.686752 1.656906 -0.802105 2.517061 0.999131 3.297210 9.209303 0.479437 1.306377 -0.705367 -0.018682 -0.009269 -0.004829 0.021407 0.004673 0.003197 0.002723 0.001106 -0.014329 -0.006113 -0.002316 0.008429 1.686587 1.800911 0.213295 0.137411 1.747247 0.115010 1.511602 0.000004 13 H 8.324574 19.009058 11.443783 0.118736 1.002454 0.73497967E+01 0.70769087E+02 1.664758 1.595130 -0.861361 2.472410 0.999251 3.432396 9.572606 0.489993 1.298219 -0.705118 -0.027041 -0.021726 -0.004180 0.034939 0.000557 -0.001618 0.007502 0.002691 -0.045837 -0.017741 0.008641 0.009100 1.674926 1.912741 0.329619 0.019999 1.711937 0.088970 1.400099 -0.000004 14 H 6.538137 11.607848 12.339992 0.108761 0.997614 0.74650111E+01 0.72335224E+02 1.670882 1.616176 -0.957104 2.421286 0.998022 3.542555 9.990679 0.481736 1.312133 -0.701523 0.021185 0.023893 0.009260 0.033247 0.002647 -0.002162 0.012937 -0.005304 -0.034470 -0.018317 0.003372 0.014945 1.674021 1.930815 0.291543 0.157255 1.642102 0.149182 1.449146 0.000010 15 H 2.046264 20.171778 11.327738 0.120152 0.857990 0.61077857E+01 0.56606692E+02 1.544083 1.487231 -0.840250 2.486714 0.999058 3.438805 9.661071 0.486651 1.358014 -0.691607 0.034532 -0.008656 -0.008677 0.036643 -0.002050 -0.006468 0.008387 0.005523 -0.037611 -0.017163 0.004002 0.013161 1.562721 2.005098 -0.124298 -0.161894 1.364268 0.055963 1.318796 -0.000007 16 H 2.737788 10.439689 12.107900 0.107963 0.942923 0.67570736E+01 0.64508591E+02 1.663954 1.576477 -1.187702 2.307793 0.995675 3.740229 10.818822 0.465157 1.379266 -0.685910 -0.031394 0.004771 0.006208 0.032356 -0.001550 -0.001089 0.011423 -0.004394 -0.033359 -0.016505 0.003024 0.013481 1.708657 2.330472 -0.111610 -0.172250 1.390808 0.039320 1.404691 0.000009 17 H 4.631391 12.622906 13.816428 0.171016 0.952573 0.73054538E+01 0.71356222E+02 1.712099 1.665878 -1.308643 2.280091 0.993585 3.643397 10.777035 0.440201 1.424526 -0.678122 0.014089 -0.000699 0.018324 0.023125 0.001281 0.004128 -0.000726 0.006731 -0.005979 -0.004682 -0.001791 0.006473 1.732133 1.580041 -0.044643 0.341450 1.476981 0.064569 2.139377 0.000009 18 H 3.185661 12.413783 13.258570 0.166647 0.835876 0.62695192E+01 0.59097797E+02 1.586201 1.557585 -1.140230 2.362570 0.995403 3.555551 10.421993 0.447784 1.451111 -0.673201 -0.023504 -0.007335 0.005591 0.025249 0.004114 -0.001559 0.000289 0.002115 -0.017396 -0.006173 -0.001061 0.007234 1.595923 1.950755 -0.028614 -0.166680 1.404669 0.025494 1.432344 0.000007 19 H 7.731117 21.103121 12.212761 0.110337 0.937636 0.67151906E+01 0.63922853E+02 1.649623 1.565634 -1.161700 2.320788 0.996361 3.694681 10.624633 0.470062 1.368842 -0.688140 -0.031134 0.004991 0.004056 0.031791 -0.000216 -0.000540 0.008716 -0.007228 -0.035085 -0.014835 0.002230 0.012604 1.687971 2.286526 -0.142019 -0.194119 1.397119 0.039516 1.380268 -0.000007 20 H 3.405048 8.493160 11.063489 0.110226 1.016280 0.74977708E+01 0.72187056E+02 1.647086 1.585430 -0.794605 2.495184 0.999651 3.396520 9.316287 0.506041 1.257167 -0.714424 -0.023111 -0.021844 -0.008036 0.032801 0.002596 -0.000121 0.010575 -0.000321 -0.038085 -0.017435 0.005325 0.012110 1.654422 1.907361 0.297267 0.081971 1.641844 0.124925 1.414061 0.000011 21 H 9.121242 12.118743 12.650379 0.106184 1.044016 0.78382301E+01 0.76846940E+02 1.719770 1.653579 -0.969123 2.413140 0.997572 3.587284 10.160389 0.477567 1.308167 -0.702390 -0.012140 0.023733 -0.018957 0.032711 -0.008466 0.005826 0.000136 -0.020320 -0.002726 -0.014961 0.001031 0.013930 1.734021 1.580210 -0.174196 0.205617 1.737312 -0.316883 1.884542 0.000010 22 H 0.389235 11.347704 2.237025 0.105729 0.979865 0.71492838E+01 0.69509105E+02 1.729087 1.638337 -1.345043 2.232605 0.993116 3.928556 11.623470 0.447457 1.407911 -0.679581 0.005495 0.008042 0.031783 0.033242 -0.005516 0.003566 0.005082 -0.016160 0.011604 -0.013188 0.002717 0.010471 1.771609 1.468695 0.012909 0.167667 1.452750 0.086502 2.393383 0.000008 23 H 8.593500 13.812701 0.699070 0.160595 0.947763 0.70465429E+01 0.66561637E+02 1.569120 1.531545 -0.671458 2.574525 0.999964 3.119773 8.378395 0.519449 1.248288 -0.718234 -0.018847 0.003629 -0.013277 0.023338 -0.004059 0.007742 -0.001457 0.002782 -0.005990 -0.008098 -0.001805 0.009903 1.577252 1.875440 -0.132186 0.224584 1.410364 -0.065291 1.445951 0.000010 24 H 9.231441 13.394100 2.066452 0.161169 0.963985 0.72149431E+01 0.70114719E+02 1.712657 1.645642 -1.249874 2.304898 0.994381 3.617109 10.603715 0.447776 1.407567 -0.681495 -0.000080 -0.008884 0.023454 0.025080 0.000642 -0.003885 -0.003086 -0.004325 0.009163 -0.005554 -0.000907 0.006460 1.739826 1.535042 0.075360 -0.120995 1.470469 -0.053457 2.213968 0.000006 25 H 5.072187 7.179164 9.965948 0.161086 0.984428 0.76135875E+01 0.73757455E+02 1.646955 1.622824 -0.770984 2.531311 0.999421 3.254983 9.025071 0.487421 1.297134 -0.707185 -0.020678 -0.005585 -0.009278 0.023342 0.003976 0.004518 0.002451 0.009356 -0.008797 -0.005537 -0.004128 0.009665 1.645236 1.730468 0.138139 0.233894 1.620817 0.137857 1.584422 0.000011 26 H 6.485565 7.814774 9.726866 0.155635 0.818335 0.60159164E+01 0.56002322E+02 1.551857 1.516293 -1.051795 2.401375 0.995560 3.500279 10.123436 0.459099 1.433164 -0.676777 0.019403 0.007866 -0.014801 0.025640 0.004506 -0.006841 -0.002939 0.005548 -0.007802 -0.006878 -0.003843 0.010722 1.568513 1.602541 0.058295 -0.346619 1.380847 -0.096092 1.722151 0.000007 27 H 9.733908 1.582985 13.589930 0.161902 0.933708 0.71975967E+01 0.69990616E+02 1.682267 1.647758 -1.259353 2.296424 0.993558 3.662464 10.783585 0.445270 1.414590 -0.679806 0.016207 -0.000676 0.015195 0.022226 0.000927 0.003816 0.002101 0.007691 -0.003407 -0.004792 -0.001890 0.006682 1.692303 1.610921 0.012018 0.372781 1.456156 0.097882 2.009833 -0.000004 28 H 8.255826 1.306863 13.162098 0.156898 0.849985 0.64723068E+01 0.61151797E+02 1.572712 1.558713 -1.014538 2.419091 0.996651 3.468866 9.994417 0.460523 1.407682 -0.682161 -0.024410 -0.005400 0.004154 0.025343 0.001232 -0.002706 0.000201 0.005746 -0.016162 -0.006059 -0.000343 0.006402 1.569840 1.869122 0.005745 -0.178022 1.411028 -0.000826 1.429370 -0.000007 29 H 7.060824 18.742980 13.826215 0.149781 0.979134 0.72223524E+01 0.69429429E+02 1.665420 1.596044 -0.911368 2.454549 0.998650 3.407845 9.582240 0.481725 1.322642 -0.699910 0.015773 -0.000928 -0.013257 0.020625 -0.002393 -0.000532 -0.000416 0.004311 0.002395 -0.003700 0.000828 0.002871 1.696895 2.140039 0.048230 -0.358795 1.393687 -0.014575 1.556960 -0.000004 30 H 6.383454 19.000284 1.254132 0.150847 0.964945 0.72022597E+01 0.68992779E+02 1.635983 1.585299 -0.830322 2.498879 0.999091 3.311385 9.209202 0.488637 1.308534 -0.703776 -0.000500 -0.001630 0.021562 0.021629 -0.001100 -0.000630 -0.003162 -0.006302 0.007858 -0.004861 -0.000561 0.005423 1.648134 1.424958 0.007693 0.102341 1.436456 -0.111263 2.082988 -0.000003 31 H 5.897163 21.170256 2.041286 0.106785 0.964529 0.70087003E+01 0.67642406E+02 1.696136 1.610582 -1.288303 2.258959 0.993953 3.854762 11.274573 0.457262 1.387903 -0.683654 0.009553 -0.005030 0.028079 0.030083 -0.006070 0.005760 0.005194 -0.013165 0.007270 -0.013538 0.004072 0.009465 1.726813 1.504650 -0.076980 0.269515 1.458227 -0.216933 2.217562 -0.000005 32 H 5.066121 19.985683 12.194585 0.119265 0.886117 0.63380373E+01 0.59722868E+02 1.617930 1.545565 -1.094933 2.363853 0.996489 3.654341 10.602996 0.459906 1.413353 -0.679733 0.000268 -0.022376 -0.028592 0.036307 -0.007896 0.005212 0.002504 -0.009843 0.006147 -0.012604 0.004298 0.008306 1.638525 1.357254 0.018556 0.055578 1.680339 0.363698 1.877984 -0.000006 33 H 2.143320 11.590313 9.640182 0.110039 0.906124 0.65145758E+01 0.61463042E+02 1.608582 1.540349 -0.984722 2.408761 0.997564 3.592430 10.240145 0.475329 1.365789 -0.689439 0.032539 0.007786 0.003533 0.033643 0.004973 0.002519 0.010083 0.000310 -0.038252 -0.017113 0.002638 0.014476 1.639451 2.188070 0.106592 0.123431 1.361924 0.040835 1.368358 0.000008 34 H 6.481521 20.822262 8.864213 0.112511 0.918655 0.67072724E+01 0.63574255E+02 1.609045 1.552840 -0.940042 2.434171 0.997855 3.532337 10.004666 0.479327 1.348151 -0.693529 0.023025 -0.026284 -0.003840 0.035153 -0.004621 0.002666 0.010151 -0.002818 -0.040010 -0.018144 0.004604 0.013541 1.616329 1.850043 -0.329783 -0.085902 1.654138 0.093337 1.344806 -0.000007 35 H 6.238881 3.201208 10.878934 0.154060 0.912502 0.68342371E+01 0.66005432E+02 1.691216 1.631716 -1.377818 2.236840 0.993272 3.812704 11.413948 0.434097 1.460933 -0.670230 0.014910 -0.006422 0.019090 0.025059 -0.004761 0.004424 -0.002855 0.000397 -0.002279 -0.005007 -0.003159 0.008166 1.720655 1.645027 0.032649 0.378714 1.470426 0.007085 2.046512 -0.000000 36 H 4.897284 3.793588 10.315484 0.156243 1.014005 0.78805920E+01 0.77066355E+02 1.686753 1.656907 -0.802105 2.517061 0.999131 3.297211 9.209305 0.479437 1.306377 -0.705367 -0.018682 0.009269 0.004829 0.021407 -0.004673 -0.003197 0.002723 0.001106 -0.014329 -0.006113 -0.002316 0.008429 1.686587 1.800912 -0.213296 -0.137411 1.747247 0.115010 1.511602 0.000004 37 H 3.269574 2.232812 9.528330 0.118736 1.002454 0.73497960E+01 0.70769076E+02 1.664758 1.595130 -0.861360 2.472410 0.999251 3.432396 9.572605 0.489993 1.298219 -0.705118 -0.027041 0.021726 0.004180 0.034939 -0.000557 0.001618 0.007502 0.002691 -0.045837 -0.017741 0.008641 0.009100 1.674925 1.912741 -0.329619 -0.019999 1.711936 0.088970 1.400099 -0.000004 38 H 1.483137 9.634022 8.632122 0.108761 0.997614 0.74650115E+01 0.72335223E+02 1.670881 1.616175 -0.957104 2.421287 0.998022 3.542555 9.990676 0.481736 1.312132 -0.701523 0.021185 -0.023893 -0.009260 0.033247 -0.002647 0.002162 0.012937 -0.005304 -0.034470 -0.018317 0.003372 0.014945 1.674020 1.930814 -0.291543 -0.157255 1.642101 0.149182 1.449145 0.000010 39 H 7.101264 1.070092 9.644376 0.120152 0.857990 0.61077872E+01 0.56606706E+02 1.544083 1.487230 -0.840250 2.486714 0.999058 3.438805 9.661069 0.486652 1.358013 -0.691607 0.034532 0.008656 0.008677 0.036643 0.002050 0.006468 0.008387 0.005523 -0.037611 -0.017163 0.004002 0.013161 1.562721 2.005098 0.124298 0.161894 1.364268 0.055963 1.318796 -0.000007 40 H 7.792788 10.802181 8.864213 0.107963 0.942923 0.67570736E+01 0.64508593E+02 1.663954 1.576477 -1.187702 2.307793 0.995675 3.740229 10.818823 0.465157 1.379266 -0.685910 -0.031394 -0.004771 -0.006208 0.032356 0.001550 0.001089 0.011423 -0.004394 -0.033359 -0.016505 0.003024 0.013481 1.708657 2.330472 0.111609 0.172250 1.390808 0.039320 1.404692 0.000009 41 H 9.686391 8.618964 7.155685 0.171016 0.952573 0.73054537E+01 0.71356221E+02 1.712099 1.665878 -1.308643 2.280091 0.993585 3.643397 10.777035 0.440201 1.424526 -0.678122 0.014089 0.000699 -0.018324 0.023125 -0.001281 -0.004128 -0.000726 0.006731 -0.005979 -0.004682 -0.001791 0.006473 1.732133 1.580041 0.044643 -0.341450 1.476981 0.064569 2.139377 0.000009 42 H 8.240661 8.828087 7.713543 0.166647 0.835876 0.62695226E+01 0.59097837E+02 1.586201 1.557585 -1.140230 2.362570 0.995403 3.555552 10.421997 0.447784 1.451111 -0.673201 -0.023504 0.007335 -0.005591 0.025249 -0.004114 0.001559 0.000289 0.002115 -0.017396 -0.006173 -0.001061 0.007234 1.595923 1.950756 0.028614 0.166680 1.404669 0.025494 1.432345 0.000007 43 H 2.676117 0.138749 8.759353 0.110337 0.937636 0.67151915E+01 0.63922862E+02 1.649623 1.565634 -1.161699 2.320788 0.996361 3.694681 10.624632 0.470062 1.368842 -0.688140 -0.031134 -0.004991 -0.004056 0.031791 0.000216 0.000540 0.008716 -0.007228 -0.035085 -0.014835 0.002230 0.012604 1.687971 2.286526 0.142019 0.194119 1.397119 0.039516 1.380268 -0.000007 44 H 8.460048 12.748710 9.908625 0.110226 1.016280 0.74977709E+01 0.72187057E+02 1.647086 1.585430 -0.794605 2.495184 0.999651 3.396520 9.316287 0.506041 1.257167 -0.714424 -0.023111 0.021844 0.008036 0.032801 -0.002596 0.000121 0.010575 -0.000321 -0.038085 -0.017435 0.005325 0.012110 1.654422 1.907361 -0.297267 -0.081971 1.641844 0.124925 1.414061 0.000011 45 H 4.066242 9.123127 8.321735 0.106184 1.044016 0.78382340E+01 0.76846982E+02 1.719770 1.653579 -0.969122 2.413140 0.997572 3.587284 10.160387 0.477567 1.308166 -0.702390 -0.012140 -0.023733 0.018957 0.032711 0.008466 -0.005826 0.000136 -0.020320 -0.002726 -0.014961 0.001031 0.013930 1.734021 1.580210 0.174196 -0.205617 1.737311 -0.316884 1.884543 0.000010 46 H 5.444235 10.289586 4.753679 0.105729 0.979866 0.71492896E+01 0.69509173E+02 1.729087 1.638338 -1.345043 2.232605 0.993116 3.928556 11.623470 0.447457 1.407911 -0.679581 0.005495 -0.008042 -0.031783 0.033242 0.005516 -0.003566 0.005082 -0.016160 0.011604 -0.013188 0.002717 0.010471 1.771610 1.468696 -0.012909 -0.167667 1.452750 0.086502 2.393384 0.000008 47 H 3.538500 7.824588 6.291634 0.160595 0.947763 0.70465411E+01 0.66561612E+02 1.569119 1.531545 -0.671458 2.574525 0.999964 3.119773 8.378393 0.519450 1.248288 -0.718234 -0.018847 -0.003629 0.013277 0.023338 0.004059 -0.007742 -0.001457 0.002782 -0.005991 -0.008098 -0.001805 0.009903 1.577251 1.875439 0.132186 -0.224584 1.410364 -0.065291 1.445950 0.000010 48 H 4.176441 8.243190 4.924252 0.161169 0.963985 0.72149477E+01 0.70114775E+02 1.712658 1.645642 -1.249874 2.304898 0.994381 3.617109 10.603716 0.447776 1.407567 -0.681495 -0.000080 0.008884 -0.023454 0.025080 -0.000642 0.003885 -0.003086 -0.004325 0.009163 -0.005554 -0.000907 0.006460 1.739827 1.535043 -0.075360 0.120995 1.470470 -0.053457 2.213968 0.000006 49 H 0.017187 14.062706 11.006165 0.161086 0.984428 0.76135905E+01 0.73757491E+02 1.646955 1.622824 -0.770984 2.531311 0.999421 3.254984 9.025074 0.487421 1.297134 -0.707185 -0.020678 0.005585 0.009278 0.023342 -0.003976 -0.004518 0.002451 0.009356 -0.008797 -0.005537 -0.004128 0.009665 1.645236 1.730468 -0.138139 -0.233894 1.620817 0.137857 1.584422 0.000011 50 H 1.430565 13.427096 11.245247 0.155635 0.818335 0.60159178E+01 0.56002337E+02 1.551858 1.516293 -1.051795 2.401375 0.995560 3.500280 10.123439 0.459099 1.433164 -0.676777 0.019403 -0.007866 0.014801 0.025640 -0.004506 0.006841 -0.002939 0.005548 -0.007802 -0.006878 -0.003843 0.010722 1.568513 1.602542 -0.058295 0.346619 1.380847 -0.096092 1.722151 0.000007 51 H 4.678908 19.658885 7.382184 0.161902 0.933708 0.71975961E+01 0.69990608E+02 1.682267 1.647757 -1.259352 2.296424 0.993558 3.662464 10.783584 0.445270 1.414589 -0.679806 0.016207 0.000676 -0.015195 0.022226 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0.008711 2.007949 0.994808 31.122237 86.351375 0.628108 0.368231 -1.129820 0.041295 0.069615 0.011623 0.081771 -0.012158 -0.023335 0.052619 -0.006989 -0.178176 -0.085612 0.017869 0.067743 9.895774 13.604877 1.686315 -0.095265 7.930688 -0.211290 8.151757 -0.000002 271 O 9.647973 17.456907 5.611299 -0.707075 37.470663 0.58982537E+03 0.14500982E+05 8.774847 7.465686 0.475028 2.170718 0.997456 29.430408 78.050343 0.703048 0.354362 -1.143519 -0.015781 0.041340 0.068153 0.081258 0.062811 -0.021528 -0.024952 -0.060644 0.058206 -0.079718 0.001560 0.078158 9.436346 6.769609 -0.846563 -0.192150 8.325982 3.698090 13.213448 0.000003 272 O 7.732128 6.112389 4.095434 -0.742656 47.325410 0.82896080E+03 0.22202495E+05 10.380469 8.990456 0.005017 2.006743 0.994437 31.194778 86.505786 0.625428 0.365646 -1.133963 0.070412 0.033295 -0.023619 0.081389 -0.030091 -0.026987 0.039866 -0.022580 -0.191373 -0.079895 -0.000241 0.080136 11.306283 12.101697 4.971308 2.021355 12.041140 1.566209 9.776010 0.000010 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000985 The total net atomic charge of the unit cell is 0.000010 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= 9024 The rms potential error without charges in kcal/mol is= 8.54515 The rms potential error with partial charges in kcal/mol is= 1.23705 The RRMSE value at monopole order= 0.14477 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.23036 The RRMSE value at monopole order with cloud penetration is= 0.14398 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.63599 The RRMSE value at dipole order= 0.07443 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.61490 The RRMSE value at dipole order with cloud penetration= 0.07196 ****************************************************** 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.