136 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 9.220900 0.000000 0.000000 }, { -4.216616 8.562126 0.000000 }, { 0.000000 0.000000 21.584100 }] Gd -2.474892 7.349044 10.609449 2.013154 Gd 2.868726 1.213082 21.401499 2.013156 Gd 7.479176 1.213082 10.974651 2.013155 Gd 2.135558 7.349044 0.182601 2.013155 Cu -0.437595 1.638448 18.434332 0.338110 Cu 0.831429 6.923678 7.642282 0.338113 Cu 5.441879 6.923678 3.149768 0.338104 Cu 4.172855 1.638448 13.941818 0.338118 H 8.529496 1.306580 15.620413 0.095295 H -2.445925 6.964433 14.390119 0.132954 H -1.861584 6.627942 16.606807 0.127425 H -2.817544 7.906267 18.249357 0.099495 H 6.069532 2.553226 18.208347 0.078761 H 4.760308 4.320449 18.834286 0.134118 H 5.689191 6.021743 20.103431 0.122343 H -0.067477 4.055879 20.058104 0.107252 H 1.085238 7.255546 4.828363 0.095298 H 2.839759 1.597693 3.598069 0.132956 H 2.255418 1.934184 5.814757 0.127430 H 3.211378 0.655859 7.457307 0.099492 H 3.545202 6.008900 7.416297 0.078765 H 4.854426 4.241677 8.042236 0.134122 H 3.925543 2.540383 9.311381 0.122344 H 0.461311 4.506247 9.266054 0.107252 H -3.525212 7.255546 5.963687 0.095295 H 7.450209 1.597693 7.193981 0.132954 H 6.865868 1.934184 4.977293 0.127426 H 7.821828 0.655859 3.334743 0.099495 H -1.065248 6.008900 3.375753 0.078762 H 0.243976 4.241677 2.749814 0.134119 H -0.684907 2.540383 1.480669 0.122344 H 5.071761 4.506247 1.525996 0.107252 H 3.919046 1.306580 16.755737 0.095299 H 2.164525 6.964433 17.986031 0.132956 H 2.748866 6.627942 15.769343 0.127430 H 1.792906 7.906267 14.126793 0.099492 H 1.459082 2.553226 14.167803 0.078765 H 0.149858 4.320449 13.541864 0.134123 H 1.078741 6.021743 12.272719 0.122345 H 4.542973 4.055879 12.318046 0.107253 C -0.057510 0.654146 15.814670 0.031610 C -3.760353 8.478217 14.754891 -0.068611 C -2.825935 7.483298 15.063543 -0.039234 C -2.478144 7.286369 16.380173 -0.135125 C -3.047038 8.068948 17.362250 0.106104 C 0.010031 0.208060 13.371350 0.634875 C 6.449195 3.229634 18.722048 0.076657 C 5.654661 4.288769 19.088978 -0.097075 C 6.205860 5.296531 19.835788 -0.050966 C -1.679631 5.221184 20.185450 -0.069568 C -0.958568 4.118383 19.801253 0.047648 C -0.999623 6.353097 20.936577 0.653454 C 7.040864 4.215135 10.027973 0.497096 C -0.128912 0.194360 20.845924 0.497967 C 0.451344 7.907980 5.022620 0.031613 C 4.154187 0.083909 3.962841 -0.068611 C 3.219769 1.078828 4.271493 -0.039232 C 2.871978 1.275757 5.588123 -0.135126 C 3.440872 0.493178 6.570200 0.106106 C 0.383803 8.354066 2.579300 0.634877 C 3.165539 5.332492 7.929998 0.076664 C 3.960073 4.273357 8.296928 -0.097074 C 3.408874 3.265595 9.043738 -0.050967 C 2.073465 3.340942 9.393400 -0.069569 C 1.352402 4.443743 9.009203 0.047651 C 1.393457 2.209029 10.144527 0.653453 C 2.573870 4.346991 20.820023 0.497098 C 0.522746 8.367766 10.053874 0.497964 C 5.061794 7.907980 5.769430 0.031611 C 8.764637 0.083909 6.829209 -0.068611 C 7.830219 1.078828 6.520557 -0.039234 C 7.482428 1.275757 5.203927 -0.135125 C 8.051322 0.493178 4.221850 0.106103 C 4.994253 8.354066 8.212750 0.634876 C -1.444911 5.332492 2.862052 0.076657 C -0.650377 4.273357 2.495122 -0.097075 C -1.201576 3.265595 1.748312 -0.050967 C 6.683915 3.340942 1.398650 -0.069568 C 5.962852 4.443743 1.782847 0.047646 C 6.003907 2.209029 0.647523 0.653455 C -2.036580 4.346991 11.556127 0.497096 C -4.087704 8.367766 0.738176 0.497968 C 4.552940 0.654146 16.561480 0.031613 C 0.850097 8.478217 17.621259 -0.068610 C 1.784515 7.483298 17.312607 -0.039232 C 2.132306 7.286369 15.995977 -0.135125 C 1.563412 8.068948 15.013900 0.106106 C 4.620481 0.208060 19.004800 0.634877 C 1.838745 3.229634 13.654102 0.076664 C 1.044211 4.288769 13.287172 -0.097074 C 1.595410 5.296531 12.540362 -0.050966 C 2.930819 5.221184 12.190700 -0.069568 C 3.651882 4.118383 12.574897 0.047652 C 3.610827 6.353097 11.439573 0.653453 C 2.430414 4.215135 0.764077 0.497098 C 4.481538 0.194360 11.530226 0.497967 N 0.299655 0.490610 17.096550 -0.184646 N -1.492432 3.116614 19.058760 -0.184267 N 0.094179 8.071516 6.304500 -0.184645 N 1.886266 5.445512 8.266710 -0.184266 N 4.704629 8.071516 4.487550 -0.184644 N 6.496716 5.445512 2.525340 -0.184261 N 4.910105 0.490610 15.279600 -0.184646 N 3.118018 3.116614 13.317390 -0.184267 O -3.585410 8.252177 12.420139 -0.685297 O 8.242912 0.959814 13.221556 -0.614012 O 0.093327 6.118495 21.482223 -0.652266 O -1.621045 7.437063 20.955787 -0.662074 O -2.125247 5.275982 9.358218 -0.587365 O 6.869854 3.053254 9.570174 -0.614879 O 0.691857 1.008618 20.325963 -0.578006 O 3.904704 8.231628 20.267038 -0.570952 O 3.979244 0.309949 1.628089 -0.685294 O 1.371822 7.602312 2.429506 -0.614008 O 0.300507 2.443631 10.690173 -0.652267 O 2.014879 1.125063 10.163737 -0.662071 O 2.519081 3.286144 20.150268 -0.587369 O 2.744880 5.508872 20.362224 -0.614881 O -0.298023 7.553508 9.533913 -0.578009 O 5.710030 0.330498 9.474988 -0.570952 O 8.589694 0.309949 9.163961 -0.685297 O -3.238628 7.602312 8.362544 -0.614011 O 4.910957 2.443631 0.101877 -0.652266 O 6.625329 1.125063 0.628313 -0.662073 O 7.129531 3.286144 12.225882 -0.587366 O -1.865570 5.508872 12.013926 -0.614880 O 4.312427 7.553508 1.258137 -0.578006 O 1.099580 0.330498 1.317062 -0.570952 O 1.025040 8.252177 19.956011 -0.685294 O 3.632462 0.959814 19.154594 -0.614008 O 4.703777 6.118495 10.893927 -0.652266 O 2.989405 7.437063 11.420363 -0.662070 O 2.485203 5.275982 1.433832 -0.587369 O 2.259404 3.053254 1.221876 -0.614882 O 5.302307 1.008618 12.050187 -0.578010 O -0.705746 8.231628 12.109112 -0.570953 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 -2.474892 7.349044 10.609449 2.013154 170.384081 0.39441008E+04 0.14368411E+06 21.711008 18.292130 1.524236 2.204458 0.996927 80.295756 198.445644 0.528486 0.318135 -1.274887 -0.006983 0.002951 0.010627 0.013054 0.025076 -0.029637 0.007114 0.023127 0.210350 -0.066414 -0.012296 0.078711 25.069904 27.374904 2.807372 -0.904278 28.916913 -0.851813 18.917896 0.000065 2 Gd 2.868726 1.213082 21.401499 2.013156 170.384268 0.39441065E+04 0.14368434E+06 21.711004 18.292128 1.524251 2.204462 0.996927 80.295745 198.445507 0.528487 0.318135 -1.274887 0.006982 -0.002950 0.010627 0.013053 0.025075 0.029636 -0.007114 0.023127 0.210358 -0.066415 -0.012298 0.078713 25.069906 27.374902 2.807371 0.904281 28.916950 0.851799 18.917864 -0.000005 3 Gd 7.479176 1.213082 10.974651 2.013155 170.384078 0.39441007E+04 0.14368411E+06 21.711006 18.292129 1.524237 2.204458 0.996927 80.295750 198.445616 0.528486 0.318135 -1.274887 0.006983 -0.002951 -0.010627 0.013054 0.025076 -0.029637 0.007114 0.023127 0.210349 -0.066414 -0.012297 0.078711 25.069902 27.374904 2.807371 -0.904278 28.916909 -0.851812 18.917893 0.000064 4 Gd 2.135558 7.349044 0.182601 2.013155 170.384225 0.39441054E+04 0.14368430E+06 21.711005 18.292129 1.524248 2.204461 0.996927 80.295754 198.445561 0.528487 0.318135 -1.274887 -0.006982 0.002949 -0.010627 0.013053 0.025075 0.029636 -0.007114 0.023127 0.210358 -0.066415 -0.012298 0.078713 25.069908 27.374905 2.807373 0.904279 28.916954 0.851794 18.917864 -0.000004 5 Cu -0.437595 1.638448 18.434332 0.338110 91.692670 0.17382264E+04 0.54519666E+05 17.978407 14.818998 0.686270 2.021905 0.998797 52.515761 144.195684 0.412189 0.473765 -1.092163 0.071445 -0.074110 0.167515 0.196616 0.034128 0.009444 0.031526 0.084608 -0.064477 -0.062284 -0.007255 0.069539 20.745039 16.167267 -8.096502 -6.193410 21.990221 8.589692 24.077630 -0.000024 6 Cu 0.831429 6.923678 7.642282 0.338113 91.688947 0.17381465E+04 0.54516503E+05 17.977930 14.818659 0.686267 2.021914 0.998796 52.514705 144.191665 0.412194 0.473765 -1.092163 -0.071436 0.074099 0.167490 0.196587 0.034140 -0.009454 -0.031502 0.084618 -0.064470 -0.062267 -0.007283 0.069550 20.744439 16.166822 -8.096223 6.193178 21.989580 -8.589372 24.076917 0.000009 7 Cu 5.441879 6.923678 3.149768 0.338104 91.692797 0.17382309E+04 0.54519852E+05 17.978442 14.819034 0.686262 2.021902 0.998797 52.515757 144.195826 0.412188 0.473766 -1.092162 -0.071440 0.074108 -0.167512 0.196611 0.034124 0.009445 0.031524 0.084606 -0.064467 -0.062281 -0.007254 0.069535 20.745073 16.167293 -8.096506 -6.193410 21.990253 8.589695 24.077671 -0.000011 8 Cu 4.172855 1.638448 13.941818 0.338118 91.689156 0.17381502E+04 0.54516648E+05 17.977950 14.818668 0.686275 2.021916 0.998796 52.514778 144.191888 0.412194 0.473764 -1.092164 0.071437 -0.074102 -0.167494 0.196593 0.034137 -0.009452 -0.031505 0.084616 -0.064471 -0.062269 -0.007279 0.069548 20.744468 16.166843 -8.096241 6.193194 21.989615 -8.589395 24.076946 -0.000005 9 H 8.529496 1.306580 15.620413 0.095295 1.280869 0.10266400E+02 0.10795447E+03 1.987996 1.905900 -1.342979 2.234802 0.993652 3.931572 11.629367 0.439006 1.326824 -0.698115 -0.034598 0.033440 -0.015968 0.050698 -0.014618 0.001667 -0.008906 -0.002366 -0.031765 -0.015824 -0.005997 0.021821 1.987664 2.074460 -0.426775 0.117418 2.002133 -0.137514 1.886401 0.000005 10 H -2.445925 6.964433 14.390119 0.132954 0.950331 0.67403529E+01 0.64019429E+02 1.658289 1.566362 -1.055373 2.398406 0.997402 3.433268 9.760451 0.472437 1.365001 -0.690807 0.019576 -0.023215 -0.029299 0.042196 -0.009774 -0.001035 0.001687 0.003058 0.001161 -0.010122 0.000056 0.010067 1.689996 1.500439 -0.212226 -0.244410 1.605153 0.385943 1.964395 0.000005 11 H -1.861584 6.627942 16.606807 0.127425 0.979276 0.70992622E+01 0.67250287E+02 1.600353 1.539016 -0.748188 2.536213 0.999838 3.196263 8.623450 0.516798 1.251136 -0.717124 0.026332 -0.028312 0.005196 0.039012 -0.017096 0.001197 0.003513 -0.005857 0.019841 -0.021019 0.006500 0.014519 1.602889 1.673566 -0.372907 0.155764 1.693607 -0.181787 1.441494 -0.000003 12 H -2.817544 7.906267 18.249357 0.099495 0.965416 0.66719305E+01 0.63629388E+02 1.707215 1.578629 -1.225818 2.298975 0.994818 3.749879 10.916697 0.458522 1.400682 -0.681820 0.012290 -0.007234 0.044520 0.046748 -0.011277 0.001502 -0.003814 0.004502 0.025974 -0.015994 0.004335 0.011658 1.775094 1.450818 -0.079235 0.231403 1.417834 -0.214766 2.456632 -0.000008 13 H 6.069532 2.553226 18.208347 0.078761 1.175665 0.85395988E+01 0.86082451E+02 1.898768 1.749790 -1.239990 2.274168 0.993930 3.928495 11.519475 0.451922 1.344515 -0.693169 -0.026320 -0.027909 -0.018429 0.042559 0.000832 0.010381 0.005579 0.010979 -0.006480 -0.011674 -0.002589 0.014263 1.959705 1.720078 0.407434 0.280843 2.303689 0.591483 1.855347 -0.000002 14 H 4.760308 4.320449 18.834286 0.134118 1.013764 0.73341363E+01 0.70531091E+02 1.678196 1.594842 -0.980553 2.430315 0.998287 3.337494 9.280866 0.489730 1.300521 -0.705301 -0.040797 0.000738 -0.005292 0.041146 -0.003068 0.010538 0.008545 0.005435 -0.018667 -0.016957 0.004705 0.012252 1.696859 2.260850 -0.037981 0.187265 1.410822 0.004588 1.418904 -0.000009 15 H 5.689191 6.021743 20.103431 0.122343 0.870273 0.61769369E+01 0.57847840E+02 1.602759 1.528930 -1.103171 2.368059 0.996038 3.601319 10.426743 0.460849 1.419166 -0.678843 -0.025100 0.028530 0.012614 0.040039 -0.007375 0.001274 0.004834 -0.000812 -0.011946 -0.009156 -0.000767 0.009923 1.629139 1.602801 -0.337480 -0.114390 1.904449 0.180379 1.380167 -0.000009 16 H -0.067477 4.055879 20.058104 0.107252 0.977890 0.71250419E+01 0.69125131E+02 1.725653 1.635969 -1.263858 2.283034 0.994491 3.791927 11.159951 0.448191 1.408621 -0.680375 0.044458 -0.002377 0.013837 0.046622 0.000589 0.005038 -0.000458 0.008594 -0.021543 -0.008757 -0.000679 0.009435 1.749334 2.327858 -0.067012 0.267409 1.484458 0.032249 1.435687 -0.000008 17 H 1.085238 7.255546 4.828363 0.095298 1.280828 0.10265973E+02 0.10794880E+03 1.987952 1.905859 -1.342918 2.234833 0.993653 3.931489 11.629037 0.439011 1.326823 -0.698116 0.034598 -0.033441 -0.015968 0.050698 -0.014618 -0.001667 0.008904 -0.002367 -0.031764 -0.015823 -0.005997 0.021820 1.987620 2.074414 -0.426761 -0.117414 2.002090 0.137511 1.886356 0.000010 18 H 2.839759 1.597693 3.598069 0.132956 0.950321 0.67402672E+01 0.64018427E+02 1.658280 1.566354 -1.055369 2.398410 0.997402 3.433248 9.760387 0.472437 1.365005 -0.690806 -0.019576 0.023215 -0.029299 0.042197 -0.009773 0.001035 -0.001687 0.003059 0.001160 -0.010122 0.000056 0.010066 1.689986 1.500431 -0.212224 0.244407 1.605144 -0.385939 1.964382 -0.000001 19 H 2.255418 1.934184 5.814757 0.127430 0.979281 0.70993088E+01 0.67250808E+02 1.600353 1.539017 -0.748184 2.536213 0.999838 3.196272 8.623466 0.516800 1.251128 -0.717126 -0.026332 0.028311 0.005195 0.039011 -0.017096 -0.001197 -0.003513 -0.005857 0.019842 -0.021019 0.006500 0.014519 1.602889 1.673566 -0.372907 -0.155764 1.693607 0.181786 1.441495 0.000012 20 H 3.211378 0.655859 7.457307 0.099492 0.965425 0.66720046E+01 0.63630256E+02 1.707223 1.578635 -1.225817 2.298973 0.994818 3.749899 10.916760 0.458522 1.400679 -0.681821 -0.012290 0.007234 0.044519 0.046748 -0.011277 -0.001502 0.003815 0.004502 0.025975 -0.015994 0.004335 0.011659 1.775103 1.450824 -0.079235 -0.231404 1.417839 0.214767 2.456646 0.000007 21 H 3.545202 6.008900 7.416297 0.078765 1.175642 0.85393788E+01 0.86079639E+02 1.898741 1.749766 -1.239972 2.274179 0.993930 3.928436 11.519245 0.451926 1.344513 -0.693169 0.026320 0.027910 -0.018430 0.042560 0.000831 -0.010380 -0.005579 0.010979 -0.006480 -0.011673 -0.002588 0.014262 1.959676 1.720054 0.407427 -0.280838 2.303653 -0.591471 1.855322 0.000012 22 H 4.854426 4.241677 8.042236 0.134122 1.013752 0.73340271E+01 0.70529753E+02 1.678181 1.594828 -0.980535 2.430325 0.998287 3.337468 9.280764 0.489734 1.300518 -0.705302 0.040797 -0.000738 -0.005293 0.041146 -0.003068 -0.010539 -0.008545 0.005435 -0.018666 -0.016957 0.004705 0.012253 1.696843 2.260826 -0.037980 -0.187263 1.410810 -0.004588 1.418892 0.000014 23 H 3.925543 2.540383 9.311381 0.122344 0.870270 0.61769145E+01 0.57847585E+02 1.602756 1.528928 -1.103173 2.368059 0.996038 3.601313 10.426726 0.460849 1.419168 -0.678843 0.025100 -0.028531 0.012614 0.040039 -0.007375 -0.001274 -0.004834 -0.000813 -0.011946 -0.009155 -0.000767 0.009922 1.629136 1.602799 -0.337478 0.114390 1.904444 -0.180378 1.380165 0.000007 24 H 0.461311 4.506247 9.266054 0.107252 0.977894 0.71250711E+01 0.69125474E+02 1.725655 1.635972 -1.263861 2.283033 0.994491 3.791930 11.159959 0.448191 1.408619 -0.680375 -0.044458 0.002377 0.013837 0.046622 0.000590 -0.005038 0.000458 0.008595 -0.021542 -0.008756 -0.000679 0.009435 1.749337 2.327863 -0.067013 -0.267410 1.484459 -0.032249 1.435688 0.000010 25 H -3.525212 7.255546 5.963687 0.095295 1.280863 0.10266341E+02 0.10795370E+03 1.987991 1.905895 -1.342973 2.234806 0.993652 3.931560 11.629324 0.439006 1.326825 -0.698115 0.034598 -0.033440 0.015968 0.050698 -0.014618 0.001667 -0.008906 -0.002366 -0.031765 -0.015824 -0.005997 0.021821 1.987659 2.074455 -0.426773 0.117418 2.002128 -0.137514 1.886396 0.000016 26 H 7.450209 1.597693 7.193981 0.132954 0.950328 0.67403218E+01 0.64019052E+02 1.658285 1.566358 -1.055368 2.398409 0.997402 3.433259 9.760415 0.472438 1.365001 -0.690807 -0.019576 0.023215 0.029299 0.042197 -0.009774 -0.001035 0.001687 0.003058 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0.93954951E+04 8.334094 6.839415 0.019602 2.003548 0.999402 28.037780 80.975337 0.610401 0.432833 -1.050231 -0.000060 0.010053 0.010785 0.014744 0.015158 -0.003088 0.006529 0.010664 -0.061462 -0.023398 -0.002949 0.026347 8.959440 7.206717 -2.441419 1.324522 6.927369 -0.115440 12.744232 -0.000020 44 C -2.478144 7.286369 16.380173 -0.135125 28.952074 0.41163810E+03 0.95349183E+04 8.137026 6.750965 0.333355 2.093832 0.999762 28.440883 80.841709 0.636879 0.415191 -1.066262 0.003566 0.007132 -0.023188 0.024521 -0.019685 -0.002159 0.009803 0.003363 -0.021380 -0.019321 -0.006126 0.025446 8.670211 6.924799 -2.310934 0.770500 6.787776 0.075947 12.298060 0.000027 45 C -3.047038 8.068948 17.362250 0.106104 25.446943 0.34379234E+03 0.76756668E+04 7.790377 6.387770 0.092721 2.060686 0.998648 26.002508 74.539960 0.616386 0.445075 -1.039307 -0.027142 0.039610 -0.026643 0.054913 0.037768 0.005915 -0.018879 0.027211 -0.032582 -0.045185 -0.001075 0.046260 8.389176 7.030153 -2.743760 0.348728 6.938331 0.109359 11.199043 -0.000035 46 C 0.010031 0.208060 13.371350 0.634875 21.221281 0.23279551E+03 0.47766767E+04 7.207076 5.515466 -0.186804 2.005666 0.999306 22.361162 64.125066 0.609163 0.490028 -1.001464 -0.009579 0.006982 -0.054792 0.056059 0.066710 -0.016667 0.002474 -0.058135 -0.223726 -0.080085 -0.030243 0.110328 8.242709 7.039420 -1.739128 0.776744 5.566375 0.177246 12.122332 0.000002 47 C 6.449195 3.229634 18.722048 0.076657 25.211480 0.34574689E+03 0.77441914E+04 7.715336 6.377054 0.026328 2.023958 0.998914 26.757066 77.279961 0.619976 0.441076 -1.039781 0.027027 -0.000574 0.048438 0.055471 0.042265 0.007670 -0.023586 0.002523 0.076949 -0.060924 0.019849 0.041075 8.181385 9.217271 -0.744773 0.882661 9.417834 2.637323 5.909050 -0.000014 48 C 5.654661 4.288769 19.088978 -0.097075 27.645560 0.39772445E+03 0.91705495E+04 8.029582 6.730672 0.107149 2.036713 0.998907 28.017604 80.506168 0.621909 0.427136 -1.054482 -0.005509 -0.005565 0.040966 0.041708 0.004929 -0.003308 -0.004369 0.007562 -0.010197 -0.007215 -0.002576 0.009791 8.467163 9.457801 -0.561727 0.829253 9.929316 2.469802 6.014372 0.000021 49 C 6.205860 5.296531 19.835788 -0.050966 28.352077 0.42012853E+03 0.98503403E+04 8.296496 7.028065 -0.032661 1.987706 0.998789 28.417761 83.153801 0.592538 0.440880 -1.043025 0.000896 -0.024032 0.012663 0.027179 0.003798 -0.019143 -0.025790 -0.011037 0.023527 -0.028216 -0.008816 0.037032 8.758951 9.999307 0.366381 1.510153 9.981480 2.393035 6.296066 -0.000031 50 C -1.679631 5.221184 20.185450 -0.069568 33.221888 0.45163109E+03 0.10630682E+05 8.881696 7.017151 0.181537 2.063987 0.999400 27.333405 76.520333 0.636443 0.408855 -1.078015 -0.027232 -0.019590 -0.010401 0.035122 -0.009281 -0.005325 -0.018960 0.004809 0.005487 -0.024185 0.005490 0.018695 9.956322 10.363757 0.953760 1.913001 12.704878 3.603826 6.800332 0.000011 51 C -0.958568 4.118383 19.801253 0.047648 27.377556 0.37188667E+03 0.84820955E+04 8.173020 6.650927 -0.024843 2.002734 0.998907 27.349123 79.686359 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0.28039392E+03 0.60047941E+04 7.444838 5.984833 -0.102140 2.007419 0.999170 24.104816 69.764429 0.597049 0.479035 -1.010926 -0.018355 0.041699 -0.126869 0.134801 -0.090374 -0.039844 0.053237 -0.083167 -0.171594 -0.080657 -0.068726 0.149383 8.254261 9.120639 2.351568 0.417852 6.684079 -1.472644 8.958064 -0.000026 55 C 0.451344 7.907980 5.022620 0.031613 29.763437 0.38489845E+03 0.88704460E+04 8.589219 6.719014 -0.158735 1.937470 0.999552 28.445237 83.796916 0.604241 0.439842 -1.038751 -0.026404 0.018289 0.035606 0.047952 0.022742 -0.019519 0.044826 0.007545 -0.136860 -0.076129 0.026406 0.049724 9.708197 6.825297 -1.844361 -0.409276 6.484282 -0.755242 15.815013 -0.000003 56 C 4.154187 0.083909 3.962841 -0.068611 36.959769 0.46534823E+03 0.11065031E+05 9.653136 7.204930 0.083842 2.035262 0.999379 27.628052 78.412308 0.615770 0.418324 -1.069030 -0.018038 0.018596 0.019372 0.032349 -0.000857 0.009693 -0.007034 0.004233 -0.047015 -0.020502 0.006055 0.014447 11.346898 7.999441 -2.562858 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2.053134 0.995296 28.936221 78.358140 0.660407 0.372371 -1.124476 0.000456 -0.068934 0.036751 0.078120 -0.004359 0.012246 0.067725 0.032478 -0.308712 -0.131418 0.062818 0.068599 10.233966 7.633150 -0.301083 0.002018 15.491594 2.785922 7.577154 0.000001 134 O 2.259404 3.053254 1.221876 -0.614882 41.075165 0.62721604E+03 0.15662868E+05 9.418878 7.784168 0.338852 2.140121 0.996682 28.836394 77.136207 0.677039 0.362275 -1.136943 -0.019340 0.077975 0.051577 0.095469 0.005327 0.006134 -0.036090 0.023913 -0.298698 -0.108776 0.045883 0.062893 10.556591 7.633234 0.478787 -0.658060 16.910775 -2.593848 7.125764 -0.000005 135 O 5.302307 1.008618 12.050187 -0.578010 42.961364 0.69910886E+03 0.17997854E+05 9.858462 8.341213 -0.176126 1.984281 0.994169 29.052266 79.764830 0.637508 0.373203 -1.124792 -0.074791 -0.010328 0.053271 0.092402 -0.003487 0.050510 0.013150 -0.035063 -0.121971 -0.075387 0.033100 0.042287 10.913585 12.946679 3.369338 0.921626 10.325709 2.437510 9.468368 0.000019 136 O -0.705746 8.231628 12.109112 -0.570953 40.162630 0.65417976E+03 0.16552868E+05 9.377972 8.056686 0.049957 2.053064 0.995344 28.823451 78.286579 0.650553 0.372089 -1.126379 0.046760 0.026320 0.041282 0.067701 -0.019623 -0.014284 -0.071667 -0.006263 -0.241329 -0.116176 0.036507 0.079669 10.207097 13.664441 3.156345 -1.814543 8.344439 -0.428776 8.612411 0.000019 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.001112 The total net atomic charge of the unit cell is -0.000004 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= 5196 The rms potential error without charges in kcal/mol is= 3.94598 The rms potential error with partial charges in kcal/mol is= 1.12536 The RRMSE value at monopole order= 0.28519 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.12655 The RRMSE value at monopole order with cloud penetration is= 0.28549 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.33807 The RRMSE value at dipole order= 0.08568 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.33032 The RRMSE value at dipole order with cloud penetration= 0.08371 ****************************************************** 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.