144 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 10.943000 0.000000 0.000000 }, { 0.000000 11.828000 0.000000 }, { 0.000000 0.000000 19.261000 }] Eu 9.437790 9.964972 1.984076 1.293097 Eu 4.169940 0.336743 6.114597 1.228302 Eu 1.505210 1.863028 11.614576 1.293095 Eu 6.773060 11.491257 15.745097 1.228302 Eu 6.976710 4.050972 1.984076 1.293091 Eu 1.301560 6.250743 6.114597 1.228300 Eu 3.966290 7.777028 11.614576 1.293095 Eu 9.641440 5.577257 15.745097 1.228301 H 7.064801 11.762946 4.000510 0.081160 H 8.431582 8.872183 7.174723 0.164241 H 1.418213 10.627458 4.173859 0.081500 H 10.872965 3.062269 3.908057 0.150706 H 3.878199 0.065054 13.631010 0.081160 H 2.511418 2.955817 16.805223 0.164240 H 9.524787 1.200542 13.804359 0.081500 H 0.070035 8.765731 13.538557 0.150706 H 9.349699 5.848946 4.000510 0.081160 H 7.982919 2.958183 7.174723 0.164240 H 4.053287 4.713458 4.173859 0.081500 H 5.541535 8.976269 3.908057 0.150706 H 1.593301 5.979054 13.631010 0.081159 H 2.960082 8.869817 16.805223 0.164239 H 6.889713 7.114542 13.804359 0.081501 H 5.401465 2.851731 13.538557 0.150706 C 7.317584 11.137245 4.639975 0.254729 C 6.955371 10.147241 6.625784 0.162260 C 8.127366 9.425733 6.492883 -0.185540 C 8.817869 9.554658 5.331445 0.161399 C 9.996430 8.666376 4.984747 0.565275 C 6.035064 9.935520 7.823818 0.520479 C 1.112903 11.503913 4.123780 0.267059 C 1.385384 1.847534 4.665014 0.155009 C 0.227614 2.183449 3.973544 -0.191162 C 10.499808 1.150864 3.395714 0.163580 C 9.188837 1.372048 2.650314 0.569998 C 2.230183 2.947538 5.343001 0.566611 C 3.532400 1.425274 9.112379 0.498490 C 2.200637 0.806670 8.640485 0.517346 C 3.625416 0.690755 14.270475 0.254732 C 3.987629 1.680759 16.256284 0.162261 C 2.815634 2.402267 16.123383 -0.185541 C 2.125131 2.273342 14.961945 0.161402 C 0.946570 3.161624 14.615247 0.565270 C 4.907936 1.892480 17.454318 0.520478 C 9.830097 0.324087 13.754280 0.267057 C 9.557616 9.980466 14.295514 0.155012 C 10.715386 9.644551 13.604044 -0.191164 C 0.443191 10.677136 13.026214 0.163579 C 1.754163 10.455952 12.280814 0.569999 C 8.712817 8.880462 14.973501 0.566608 C 7.410600 10.402726 18.742879 0.498489 C 8.742363 11.021330 18.270985 0.517344 C 9.096916 5.223245 4.639975 0.254732 C 9.459129 4.233241 6.625784 0.162260 C 8.287134 3.511733 6.492883 -0.185540 C 7.596631 3.640658 5.331445 0.161401 C 6.418070 2.752376 4.984747 0.565273 C 10.379435 4.021520 7.823818 0.520485 C 4.358597 5.589913 4.123780 0.267059 C 4.086116 7.761534 4.665014 0.155010 C 5.243886 8.097449 3.973544 -0.191163 C 5.914691 7.064864 3.395714 0.163580 C 7.225663 7.286048 2.650314 0.570001 C 3.241317 8.861538 5.343001 0.566612 C 1.939100 7.339274 9.112379 0.498489 C 3.270863 6.720670 8.640485 0.517345 C 1.846084 6.604755 14.270475 0.254736 C 1.483871 7.594759 16.256284 0.162261 C 2.655866 8.316267 16.123383 -0.185539 C 3.346369 8.187342 14.961945 0.161403 C 4.524930 9.075624 14.615247 0.565268 C 0.563565 7.806480 17.454318 0.520481 C 6.584403 6.238087 13.754280 0.267057 C 6.856884 4.066466 14.295514 0.155011 C 5.699114 3.730551 13.604044 -0.191164 C 5.028309 4.763136 13.026214 0.163579 C 3.717337 4.541952 12.280814 0.570001 C 7.701683 2.966462 14.973501 0.566608 C 9.003900 4.488726 18.742879 0.498486 C 7.672137 5.107330 18.270985 0.517343 N 8.425016 10.454769 4.397286 -0.301470 N 6.537348 11.018965 5.695478 -0.289104 N -0.012037 11.718000 3.414975 -0.320558 N 1.832953 0.604411 4.763245 -0.281836 N 2.517984 1.373231 14.027786 -0.301471 N 4.405652 0.809035 15.325978 -0.289108 N 0.012037 0.110000 13.045475 -0.320557 N 9.110048 11.223589 14.393745 -0.281837 N 7.989484 4.540769 4.397286 -0.301471 N 9.877152 5.104965 5.695478 -0.289105 N 5.483537 5.804000 3.414975 -0.320558 N 3.638548 6.518411 4.763245 -0.281836 N 2.953516 7.287231 14.027786 -0.301472 N 1.065848 6.723035 15.325978 -0.289108 N 5.459463 6.024000 13.045475 -0.320558 N 7.304453 5.309589 14.393745 -0.281837 O 10.443999 8.758634 3.821382 -0.569963 O 10.404604 7.885728 5.874605 -0.505191 O 4.967028 10.603802 7.839227 -0.489251 O 6.406032 9.098098 8.655893 -0.398212 O 8.699685 0.417528 2.008922 -0.560107 O 8.672328 2.503988 2.808254 -0.555075 O 3.288371 2.571407 5.903497 -0.498500 O 1.822010 4.123241 5.269810 -0.567444 O 4.466933 1.467855 8.262969 -0.392914 O 3.573984 1.813232 10.298857 -0.421332 O 2.240032 0.172689 7.548386 -0.429453 O 1.201541 0.967530 9.368550 -0.444120 O 0.499001 3.069366 13.451882 -0.569960 O 0.538396 3.942272 15.505105 -0.505189 O 5.975972 1.224198 17.469727 -0.489251 O 4.536968 2.729902 18.286393 -0.398214 O 2.243315 11.410472 11.639422 -0.560106 O 2.270673 9.324012 12.438754 -0.555076 O 7.654629 9.256593 15.533997 -0.498498 O 9.120991 7.704759 14.900310 -0.567445 O 6.476067 10.360145 17.893469 -0.392914 O 7.369016 10.014768 0.668357 -0.421332 O 8.702968 11.655311 17.178886 -0.429450 O 9.741459 10.860470 18.999050 -0.444121 O 5.970501 2.844634 3.821382 -0.569961 O 6.009896 1.971728 5.874605 -0.505189 O 0.504472 4.689802 7.839227 -0.489256 O 10.008468 3.184098 8.655893 -0.398223 O 7.714815 6.331528 2.008922 -0.560108 O 7.742172 8.417988 2.808254 -0.555081 O 2.183129 8.485407 5.903497 -0.498501 O 3.649491 10.037241 5.269810 -0.567447 O 1.004567 7.381855 8.262969 -0.392912 O 1.897516 7.727232 10.298857 -0.421332 O 3.231468 6.086689 7.548386 -0.429451 O 4.269959 6.881530 9.368550 -0.444118 O 4.972499 8.983366 13.451882 -0.569958 O 4.933104 9.856272 15.505105 -0.505186 O 10.438528 7.138198 17.469727 -0.489253 O 0.934532 8.643902 18.286393 -0.398220 O 3.228185 5.496472 11.639422 -0.560108 O 3.200827 3.410012 12.438754 -0.555080 O 8.759872 3.342593 15.533997 -0.498499 O 7.293510 1.790759 14.900310 -0.567445 O 9.938433 4.446145 17.893469 -0.392908 O 9.045484 4.100768 0.668357 -0.421330 O 7.711532 5.741311 17.178886 -0.429447 O 6.673041 4.946470 18.999050 -0.444117 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 Eu 9.437790 9.964972 1.984076 1.293097 226.402306 0.60043394E+04 0.24563422E+06 25.836513 22.188805 0.691789 1.887893 0.998834 95.620218 259.502916 0.486910 0.307492 -1.271840 0.017087 -0.066382 -0.056169 0.088619 -0.117637 -0.140342 0.048623 0.190699 -0.643135 -0.257840 -0.043119 0.300959 29.464215 19.559988 3.896670 2.947132 28.672457 -3.710136 40.160201 0.021155 2 Eu 4.169940 0.336743 6.114597 1.228302 265.589550 0.69316953E+04 0.29393397E+06 28.577217 23.801889 0.645692 1.852381 0.999717 98.992608 273.505599 0.471282 0.306489 -1.272900 0.009039 0.003875 0.016750 0.019424 0.107519 -0.031679 -0.012497 -0.135437 0.538417 -0.217996 0.032696 0.185300 33.366342 36.663364 -6.958083 -2.479726 40.268621 0.894583 23.167041 0.035152 3 Eu 1.505210 1.863028 11.614576 1.293095 226.401999 0.60043292E+04 0.24563368E+06 25.836489 22.188784 0.691792 1.887895 0.998834 95.620144 259.502621 0.486910 0.307492 -1.271840 -0.017083 0.066373 -0.056166 0.088610 -0.117637 0.140342 -0.048624 0.190696 -0.643132 -0.257839 -0.043119 0.300958 29.464188 19.559974 3.896670 -2.947126 28.672429 3.710121 40.160161 0.021160 4 Eu 6.773060 11.491257 15.745097 1.228302 265.588991 0.69316792E+04 0.29393310E+06 28.577174 23.801856 0.645693 1.852382 0.999717 98.992534 273.505245 0.471283 0.306489 -1.272900 -0.009042 -0.003868 0.016754 0.019428 0.107517 0.031680 0.012496 -0.135434 0.538413 -0.217993 0.032695 0.185298 33.366289 36.663324 -6.958085 2.479708 40.268542 -0.894566 23.167002 0.035156 5 Eu 6.976710 4.050972 1.984076 1.293091 226.402210 0.60043392E+04 0.24563420E+06 25.836503 22.188802 0.691800 1.887896 0.998834 95.620241 259.502959 0.486910 0.307492 -1.271840 -0.017090 -0.066381 -0.056171 0.088621 0.117640 0.140343 0.048625 0.190700 -0.643137 -0.257841 -0.043122 0.300963 29.464197 19.559984 -3.896673 -2.947125 28.672457 -3.710117 40.160151 0.021148 6 Eu 1.301560 6.250743 6.114597 1.228300 265.590530 0.69317264E+04 0.29393562E+06 28.577277 23.801936 0.645707 1.852384 0.999717 98.992829 273.506376 0.471282 0.306489 -1.272900 -0.009038 0.003869 0.016747 0.019419 -0.107524 0.031683 -0.012492 -0.135437 0.538420 -0.218001 0.032701 0.185300 33.366413 36.663442 6.958127 2.479707 40.268716 0.894544 23.167082 0.035161 7 Eu 3.966290 7.777028 11.614576 1.293095 226.401303 0.60043076E+04 0.24563256E+06 25.836427 22.188736 0.691808 1.887899 0.998834 95.620067 259.502220 0.486911 0.307492 -1.271840 0.017083 0.066381 -0.056164 0.088615 0.117639 -0.140343 -0.048626 0.190696 -0.643134 -0.257841 -0.043120 0.300961 29.464110 19.559935 -3.896661 2.947130 28.672366 3.710109 40.160031 0.021145 8 Eu 9.641440 5.577257 15.745097 1.228301 265.589243 0.69316861E+04 0.29393347E+06 28.577186 23.801863 0.645699 1.852383 0.999717 98.992602 273.505460 0.471283 0.306489 -1.272900 0.009039 -0.003869 0.016751 0.019424 -0.107520 -0.031682 0.012493 -0.135435 0.538416 -0.217997 0.032698 0.185299 33.366304 36.663326 6.958106 -2.479679 40.268589 -0.894538 23.166997 0.035156 9 H 7.064801 11.762946 4.000510 0.081160 1.223752 0.88816917E+01 0.89582299E+02 1.901246 1.750298 -1.001505 2.399741 0.997561 3.637054 10.350596 0.469483 1.293480 -0.706408 -0.016389 0.034835 -0.036711 0.053196 -0.006253 0.004839 -0.007874 0.001649 0.001320 -0.008557 -0.004114 0.012671 1.969553 1.597899 -0.176708 0.077313 2.280110 -0.601478 2.030648 -0.000109 10 H 8.431582 8.872183 7.174723 0.164241 1.020315 0.75152786E+01 0.72237331E+02 1.645326 1.584369 -1.220025 2.336592 0.996866 3.192533 8.686415 0.508734 1.252561 -0.716668 0.016171 -0.019591 0.028803 0.038404 -0.001484 0.009791 -0.007836 -0.006922 0.012211 -0.012348 -0.002163 0.014512 1.644684 1.563114 -0.228758 0.134436 1.604180 -0.315701 1.766758 0.001701 11 H 1.418213 10.627458 4.173859 0.081500 1.243869 0.86491055E+01 0.86355953E+02 1.884784 1.695992 -1.194660 2.303781 0.995813 3.660691 10.247004 0.491900 1.247119 -0.715390 0.015438 -0.051103 0.005030 0.053620 -0.007467 0.000236 0.004424 -0.017293 -0.004119 -0.011084 -0.002167 0.013251 1.987936 1.779945 -0.467401 0.130662 2.747739 -0.116837 1.436125 -0.000045 12 H 10.872965 3.062269 3.908057 0.150706 1.058420 0.78184227E+01 0.76702779E+02 1.739689 1.654613 -1.399326 2.236634 0.994301 3.531148 10.046741 0.475455 1.313122 -0.700825 -0.010427 0.032584 -0.008144 0.035168 -0.005427 -0.001734 -0.007488 -0.016824 -0.006654 -0.011011 -0.002982 0.013993 1.767480 1.640602 -0.289050 0.097612 2.246766 0.035449 1.415071 0.000251 13 H 3.878199 0.065054 13.631010 0.081160 1.223755 0.88817121E+01 0.89582543E+02 1.901248 1.750299 -1.001504 2.399741 0.997561 3.637057 10.350602 0.469484 1.293478 -0.706409 0.016389 -0.034835 -0.036711 0.053196 -0.006253 -0.004838 0.007874 0.001649 0.001320 -0.008557 -0.004113 0.012671 1.969554 1.597900 -0.176708 -0.077313 2.280112 0.601479 2.030650 -0.000108 14 H 2.511418 2.955817 16.805223 0.164240 1.020328 0.75153968E+01 0.72238736E+02 1.645338 1.584380 -1.220051 2.336578 0.996866 3.192554 8.686483 0.508733 1.252558 -0.716669 -0.016172 0.019591 0.028802 0.038404 -0.001484 -0.009792 0.007836 -0.006922 0.012208 -0.012349 -0.002163 0.014512 1.644696 1.563125 -0.228761 -0.134438 1.604191 0.315704 1.766771 0.001706 15 H 9.524787 1.200542 13.804359 0.081500 1.243868 0.86490925E+01 0.86355796E+02 1.884784 1.695992 -1.194659 2.303782 0.995813 3.660689 10.246999 0.491900 1.247120 -0.715390 -0.015438 0.051103 0.005030 0.053620 -0.007467 -0.000236 -0.004424 -0.017293 -0.004119 -0.011084 -0.002167 0.013251 1.987935 1.779944 -0.467401 -0.130662 2.747738 0.116837 1.436124 -0.000043 16 H 0.070035 8.765731 13.538557 0.150706 1.058416 0.78183949E+01 0.76702473E+02 1.739689 1.654613 -1.399321 2.236636 0.994301 3.531145 10.046745 0.475453 1.313127 -0.700824 0.010427 -0.032584 -0.008144 0.035168 -0.005427 0.001734 0.007488 -0.016824 -0.006654 -0.011011 -0.002982 0.013993 1.767480 1.640602 -0.289050 -0.097612 2.246767 -0.035449 1.415072 0.000252 17 H 9.349699 5.848946 4.000510 0.081160 1.223752 0.88816856E+01 0.89582209E+02 1.901245 1.750296 -1.001502 2.399742 0.997561 3.637052 10.350584 0.469484 1.293478 -0.706409 0.016389 0.034835 -0.036711 0.053196 0.006253 -0.004839 -0.007874 0.001649 0.001320 -0.008557 -0.004114 0.012671 1.969551 1.597898 0.176708 -0.077313 2.280109 -0.601478 2.030648 -0.000107 18 H 7.982919 2.958183 7.174723 0.164240 1.020354 0.75156448E+01 0.72241763E+02 1.645368 1.584407 -1.220097 2.336554 0.996865 3.192607 8.686684 0.508728 1.252560 -0.716668 -0.016172 -0.019591 0.028802 0.038404 0.001484 -0.009793 -0.007836 -0.006923 0.012206 -0.012351 -0.002161 0.014512 1.644726 1.563153 0.228768 -0.134441 1.604220 -0.315713 1.766804 0.001705 19 H 4.053287 4.713458 4.173859 0.081500 1.243867 0.86490818E+01 0.86355649E+02 1.884781 1.695990 -1.194657 2.303783 0.995813 3.660685 10.246980 0.491901 1.247119 -0.715390 -0.015438 -0.051103 0.005030 0.053620 0.007467 -0.000236 0.004424 -0.017293 -0.004119 -0.011084 -0.002167 0.013251 1.987933 1.779942 0.467400 -0.130662 2.747734 -0.116836 1.436123 -0.000044 20 H 5.541535 8.976269 3.908057 0.150706 1.058422 0.78184482E+01 0.76703098E+02 1.739692 1.654616 -1.399331 2.236631 0.994301 3.531155 10.046768 0.475454 1.313122 -0.700825 0.010426 0.032584 -0.008144 0.035168 0.005427 0.001734 -0.007488 -0.016825 -0.006654 -0.011012 -0.002982 0.013994 1.767483 1.640605 0.289051 -0.097612 2.246771 0.035449 1.415074 0.000250 21 H 1.593301 5.979054 13.631010 0.081159 1.223754 0.88816988E+01 0.89582370E+02 1.901246 1.750297 -1.001500 2.399742 0.997561 3.637054 10.350589 0.469484 1.293478 -0.706409 -0.016389 -0.034835 -0.036711 0.053196 0.006254 0.004839 0.007875 0.001649 0.001321 -0.008557 -0.004114 0.012671 1.969553 1.597898 0.176708 0.077313 2.280110 0.601479 2.030649 -0.000106 22 H 2.960082 8.869817 16.805223 0.164239 1.020357 0.75156650E+01 0.72241960E+02 1.645366 1.584405 -1.220098 2.336552 0.996865 3.192608 8.686669 0.508730 1.252554 -0.716669 0.016173 0.019591 0.028801 0.038404 0.001484 0.009794 0.007836 -0.006923 0.012205 -0.012351 -0.002161 0.014512 1.644724 1.563152 0.228768 0.134441 1.604218 0.315712 1.766802 0.001707 23 H 6.889713 7.114542 13.804359 0.081501 1.243868 0.86490948E+01 0.86355831E+02 1.884784 1.695992 -1.194658 2.303782 0.995813 3.660690 10.247005 0.491900 1.247120 -0.715390 0.015438 0.051103 0.005030 0.053620 0.007467 0.000236 -0.004424 -0.017293 -0.004119 -0.011084 -0.002167 0.013251 1.987936 1.779944 0.467401 0.130662 2.747738 0.116837 1.436125 -0.000044 24 H 5.401465 2.851731 13.538557 0.150706 1.058416 0.78183945E+01 0.76702470E+02 1.739690 1.654613 -1.399321 2.236637 0.994301 3.531145 10.046746 0.475453 1.313127 -0.700824 -0.010427 -0.032584 -0.008145 0.035168 0.005427 -0.001734 0.007488 -0.016824 -0.006654 -0.011011 -0.002982 0.013993 1.767480 1.640603 0.289050 0.097612 2.246767 -0.035449 1.415072 0.000252 25 C 7.317584 11.137245 4.639975 0.254729 22.219618 0.27000689E+03 0.56910660E+04 7.070171 5.644293 0.177911 2.109274 0.999364 24.102865 67.757460 0.656768 0.442462 -1.037897 0.008963 -0.028360 0.029960 0.042216 0.049253 0.059996 0.033464 -0.046975 -0.011398 -0.076508 -0.019344 0.095852 7.770935 7.978004 -1.755028 -2.068814 7.613050 -1.675012 7.721749 0.003693 26 C 6.955371 10.147241 6.625784 0.162260 29.875117 0.37436501E+03 0.84504646E+04 8.518635 6.565115 0.054016 2.046121 0.999509 25.294757 70.491894 0.628492 0.431738 -1.058112 0.021491 0.029631 -0.046397 0.059098 0.035318 0.036505 0.037833 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4.674467 10.509583 0.927150 7.212241 0.008776 35 C 9.188837 1.372048 2.650314 0.569998 23.620780 0.24799342E+03 0.51199567E+04 7.514621 5.569954 0.048351 2.080169 0.999336 22.220519 61.934645 0.632391 0.469131 -1.022253 -0.063141 0.021023 -0.049892 0.083174 0.029763 -0.069209 -0.045403 0.022525 0.175953 -0.061449 -0.056522 0.117971 8.711868 8.538643 -0.888912 2.601776 10.974795 1.578233 6.622167 0.002312 36 C 2.230183 2.947538 5.343001 0.566611 23.850899 0.25046316E+03 0.51776765E+04 7.579593 5.597799 0.170304 2.123224 0.999524 22.117523 61.451043 0.631529 0.469161 -1.023441 0.037941 0.067273 0.042615 0.088211 0.017853 -0.069123 -0.015577 0.044348 0.214447 -0.065531 -0.047500 0.113031 8.898522 9.344839 -0.110493 2.545067 11.758852 1.001745 5.591874 0.001795 37 C 3.532400 1.425274 9.112379 0.498490 24.835232 0.27847898E+03 0.58809144E+04 7.668612 5.858260 0.183617 2.117193 0.999334 22.641539 62.514007 0.627592 0.462143 -1.032642 0.081817 0.030509 0.032440 0.093151 -0.043077 0.026749 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0.565270 23.008042 0.25869939E+03 0.54034509E+04 7.476803 5.733986 -0.094555 2.031448 0.998856 22.527310 63.375155 0.615292 0.476595 -1.017148 -0.064901 0.036404 -0.018232 0.076614 0.077301 -0.032798 -0.038084 -0.001546 -0.102618 -0.061311 -0.050340 0.111652 8.586654 9.230706 -3.656944 -0.063690 8.460913 1.843691 8.068343 0.001707 44 C 4.907936 1.892480 17.454318 0.520478 23.521640 0.26735595E+03 0.55962512E+04 7.435061 5.747537 0.010532 2.058527 0.999209 22.533757 62.212673 0.631530 0.463346 -1.030593 0.048198 0.000327 0.053160 0.071757 0.062467 -0.035444 -0.069071 -0.052257 -0.066574 -0.068808 -0.051795 0.120603 8.310773 9.244118 -2.006364 2.214653 6.788288 1.830927 8.899914 -0.000528 45 C 9.830097 0.324087 13.754280 0.267057 23.786855 0.27205193E+03 0.57194492E+04 7.359542 5.630415 0.135228 2.093506 0.999501 23.783308 65.808182 0.666720 0.436979 -1.045788 0.023611 -0.039916 0.011636 0.047814 -0.004208 0.079767 0.024820 0.002394 0.164380 -0.080642 -0.025803 0.106445 8.353393 9.087587 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72.261674 0.727043 0.356190 -1.140995 0.000469 0.007962 0.045008 0.045709 -0.072657 0.000400 0.005006 0.002735 0.178911 -0.102580 0.042258 0.060322 8.125151 7.159089 -0.029513 -0.976403 6.813272 1.348682 10.403092 0.070879 134 O 4.933104 9.856272 15.505105 -0.505186 38.339099 0.52947909E+03 0.12650122E+05 9.021039 7.129706 0.379810 2.187291 0.997052 26.757672 69.581793 0.712089 0.360019 -1.140862 0.011179 -0.035557 -0.006500 0.037835 -0.026953 0.044574 0.019519 -0.019214 0.026137 -0.064484 0.021067 0.043417 10.505606 10.831131 4.382514 3.463320 11.926439 3.999480 8.759247 0.083420 135 O 10.438528 7.138198 17.469727 -0.489253 33.397785 0.50844174E+03 0.12042496E+05 8.208918 7.000211 0.407955 2.185761 0.998781 26.889396 69.952813 0.715515 0.361420 -1.138099 0.026323 0.022446 0.013124 0.037000 0.022551 0.047535 -0.021386 -0.005357 -0.158996 -0.083255 0.029767 0.053489 8.924495 11.576264 4.169595 -1.260087 8.700376 -0.334621 6.496846 0.145673 136 O 0.934532 8.643902 18.286393 -0.398220 22.624407 0.32735516E+03 0.69220375E+04 6.109155 5.425714 0.940272 2.371499 0.999741 24.804871 60.308413 0.858945 0.337230 -1.161868 -0.022374 -0.026237 -0.037017 0.050589 0.011057 0.012009 0.014940 -0.009738 -0.093922 -0.037015 0.003644 0.033371 6.323030 4.934681 0.514906 0.224904 6.364046 2.701969 7.670363 0.253424 137 O 3.228185 5.496472 11.639422 -0.560108 38.613880 0.56053550E+03 0.13614635E+05 9.075368 7.357521 0.251752 2.122742 0.998174 27.895654 73.675916 0.696325 0.362152 -1.136641 -0.008718 -0.046590 -0.002757 0.047479 -0.055901 -0.048341 -0.015783 -0.064909 0.083860 -0.098342 0.039331 0.059011 10.348640 7.059569 -2.688265 2.395261 13.575175 -4.324643 10.411177 0.043541 138 O 3.200827 3.410012 12.438754 -0.555080 43.266961 0.62487710E+03 0.15560657E+05 9.773313 7.786551 0.214544 2.120984 0.996350 27.773574 73.735374 0.675999 0.363854 -1.137842 0.020247 0.030076 -0.013179 0.038577 0.008541 -0.053723 0.011986 -0.056823 0.029490 -0.071646 0.024307 0.047339 11.149804 9.039727 5.335346 0.196400 16.851133 -0.306044 7.558551 0.047420 139 O 8.759872 3.342593 15.533997 -0.498499 37.156385 0.55044460E+03 0.13305604E+05 8.895869 7.329084 0.329266 2.165568 0.997526 27.090888 71.320356 0.692418 0.365946 -1.133970 -0.007777 -0.052163 0.010463 0.053767 0.029696 -0.008727 0.023133 0.066422 0.030473 -0.058530 0.019057 0.039473 10.002120 13.669877 2.669656 3.078771 9.058542 1.576904 7.277941 0.115920 140 O 7.293510 1.790759 14.900310 -0.567445 39.357491 0.55471657E+03 0.13436001E+05 9.167866 7.306594 0.207230 2.114357 0.996266 27.755565 73.165303 0.700676 0.360903 -1.137810 0.041578 0.042410 0.020131 0.062711 0.021903 -0.038318 0.022851 -0.042210 0.049633 -0.063294 0.020864 0.042430 10.515083 8.153156 1.775895 -0.134108 17.604063 -1.222713 5.788031 0.041912 141 O 9.938433 4.446145 17.893469 -0.392908 28.820192 0.40598456E+03 0.90889153E+04 7.446189 6.233216 0.306937 2.188203 0.997666 25.083723 63.423405 0.762355 0.358877 -1.140215 0.019531 -0.021828 0.037212 0.047356 0.026942 -0.035470 0.018466 0.002753 0.030540 -0.054837 0.015199 0.039637 8.305825 8.541905 0.070495 -4.166429 5.430523 -0.398413 10.945048 0.207148 142 O 9.045484 4.100768 0.668357 -0.421330 30.368083 0.40166722E+03 0.89527630E+04 7.683862 6.153404 0.691044 2.311704 0.998934 25.059915 62.867753 0.777355 0.353505 -1.146503 0.058061 -0.001907 -0.024340 0.062986 -0.001837 -0.007678 -0.002126 -0.075808 0.083094 -0.052542 0.023365 0.029177 8.960690 5.285753 -0.267632 -0.751562 6.382946 -3.310471 15.213372 0.188491 143 O 7.711532 5.741311 17.178886 -0.429447 30.689154 0.45578194E+03 0.10504539E+05 7.789875 6.635273 0.391003 2.208294 0.997698 25.695696 65.948918 0.733659 0.362236 -1.137417 -0.046098 0.017206 0.028785 0.057005 0.023713 -0.002176 -0.011506 -0.046233 0.060418 -0.043285 0.010118 0.033167 8.582675 6.019771 0.414345 -0.644231 6.947804 -3.226730 12.780451 0.187963 144 O 6.673041 4.946470 18.999050 -0.444117 26.742674 0.39891302E+03 0.88872342E+04 7.003930 6.122908 0.629409 2.282163 0.998790 25.458614 64.115256 0.780098 0.352427 -1.145941 -0.012883 0.047981 -0.051515 0.071568 0.018788 -0.035445 0.013659 -0.010996 0.013900 -0.048063 0.013556 0.034507 7.469647 7.736135 0.748660 -2.608738 5.019726 -0.604187 9.653081 0.177147 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 7.666673 The total net atomic charge of the unit cell is 0.000007 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= 66832 The rms potential error without charges in kcal/mol is= 5.26259 The rms potential error with partial charges in kcal/mol is= 1.97887 The RRMSE value at monopole order= 0.37603 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.96518 The RRMSE value at monopole order with cloud penetration is= 0.37342 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.47217 The RRMSE value at dipole order= 0.08972 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.44792 The RRMSE value at dipole order with cloud penetration= 0.08511 ****************************************************** 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.