56 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 9.126500 0.000000 0.000000 }, { -4.009096 8.198790 0.000000 }, { -2.558713 -4.099412 13.565160 }] Tb 0.277066 4.099378 13.312848 2.079225 Tb 0.277071 4.099386 7.034892 2.079225 Tb 2.281625 -0.000000 0.252312 2.079225 Tb 2.281620 -0.000008 6.530268 2.079223 H 6.048900 3.468087 0.922431 0.135299 H 3.631753 4.730701 0.922431 0.135653 H -3.188140 3.290987 5.860149 0.135299 H 3.742285 4.907788 5.860149 0.135653 H -3.490209 0.631291 12.642729 0.135299 H -1.073062 -0.631323 12.642729 0.135653 H 5.746831 0.808391 7.705011 0.135299 H -1.183594 -0.808410 7.705011 0.135653 C 4.350386 2.238269 0.787864 0.702796 C 5.121100 3.514000 0.869798 -0.169368 C 5.330267 5.960519 0.787864 0.701579 C 4.559553 4.684788 0.869798 -0.169669 C -2.829458 5.357082 5.994716 0.702797 C -3.636951 4.104307 5.912782 -0.169368 C 3.383602 2.841693 5.994716 0.701579 C 4.191096 4.094468 5.912782 -0.169669 C -1.791695 1.861109 12.777296 0.702796 C -2.562409 0.585378 12.695362 -0.169368 C -2.771576 -1.861141 12.777296 0.701579 C -2.000862 -0.585410 12.695362 -0.169669 C 5.388149 -1.257704 7.570444 0.702797 C 6.195642 -0.004929 7.652378 -0.169368 C -0.824911 1.257685 7.570444 0.701579 C -1.632405 0.004910 7.652378 -0.169669 C 0.932535 3.690263 10.173870 0.532350 C -0.378397 4.508502 10.173870 0.532830 C 1.626156 0.409115 3.391290 0.532350 C 2.937088 -0.409124 3.391290 0.532830 O 5.000544 1.235475 0.453619 -0.738921 O 3.113440 2.176368 1.029596 -0.630184 O 1.457419 3.473157 11.283771 -0.605511 O 4.680109 6.963314 0.453619 -0.737890 O -2.559288 6.022420 1.029596 -0.630008 O -0.903283 4.725604 11.283771 -0.605590 O -1.642996 5.213521 6.328961 -0.738921 O 0.691881 -1.703306 5.752984 -0.630184 O 1.358143 3.314104 9.063969 -0.605511 O 2.197140 2.985253 6.328961 -0.737890 O 3.871360 1.703291 5.752984 -0.630008 O -0.804004 4.884664 9.063969 -0.605590 O -2.441853 2.863903 13.111541 -0.738921 O -0.554749 1.923010 12.535564 -0.630184 O 1.101272 0.626221 2.281389 -0.605511 O -2.121418 -2.863936 13.111541 -0.737890 O 5.117979 -1.923042 12.535564 -0.630009 O 3.461974 -0.626226 2.281389 -0.605590 O 4.201687 -1.114143 7.236199 -0.738921 O 1.866810 5.802684 7.812176 -0.630184 O 1.200548 0.785274 4.501191 -0.605511 O 0.361551 1.114125 7.236199 -0.737889 O -1.312669 2.396087 7.812176 -0.630009 O 3.362695 -0.785286 4.501191 -0.605590 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 Tb 0.277066 4.099378 13.312848 2.079225 103.765410 0.23061106E+04 0.73162630E+05 14.437031 12.860515 2.380266 2.491869 0.999782 73.034125 166.195666 0.717842 0.268948 -1.335034 -0.000065 0.000190 0.026573 0.026573 0.035556 -0.000293 -0.000512 0.181663 0.069184 -0.109075 0.023061 0.086014 15.829745 17.406495 -1.083864 0.000034 15.735145 0.000195 14.347596 0.000006 2 Tb 0.277071 4.099386 7.034892 2.079225 103.765435 0.23061115E+04 0.73162666E+05 14.437033 12.860517 2.380267 2.491869 0.999782 73.034128 166.195682 0.717842 0.268948 -1.335034 -0.000199 -0.000025 -0.026573 0.026573 -0.049855 -0.000331 -0.000489 -0.167678 0.069185 -0.109075 0.023061 0.086014 15.829747 16.913102 -1.325125 0.000167 16.228540 0.000111 14.347598 0.000006 3 Tb 2.281625 -0.000000 0.252312 2.079225 103.765490 0.23061129E+04 0.73162721E+05 14.437040 12.860523 2.380267 2.491869 0.999782 73.034130 166.195709 0.717842 0.268948 -1.335033 0.000065 -0.000190 -0.026573 0.026574 0.035556 -0.000293 -0.000512 0.181663 0.069185 -0.109075 0.023061 0.086014 15.829756 17.406505 -1.083861 0.000034 15.735154 0.000195 14.347608 0.000006 4 Tb 2.281620 -0.000008 6.530268 2.079223 103.765667 0.23061180E+04 0.73162924E+05 14.437060 12.860540 2.380266 2.491869 0.999782 73.034148 166.195811 0.717841 0.268948 -1.335033 0.000199 0.000025 0.026573 0.026574 -0.049855 -0.000331 -0.000489 -0.167678 0.069186 -0.109075 0.023061 0.086014 15.829777 16.913131 -1.325127 0.000167 16.228571 0.000112 14.347628 0.000006 5 H 6.048900 3.468087 0.922431 0.135299 1.129983 0.86312501E+01 0.86134959E+02 1.773816 1.703035 -1.318663 2.267306 0.994540 3.493039 9.775953 0.487075 1.260099 -0.713526 0.033462 0.006337 0.006351 0.034644 0.001455 0.007116 -0.003701 0.013850 -0.015557 -0.010591 -0.001806 0.012397 1.790183 2.323932 -0.072313 -0.018218 1.641938 0.028125 1.404678 0.000003 6 H 3.631753 4.730701 0.922431 0.135653 1.129946 0.86305264E+01 0.86124100E+02 1.773652 1.702864 -1.327221 2.263931 0.994582 3.491810 9.771629 0.487152 1.259952 -0.713562 -0.033011 -0.006060 0.006405 0.034168 0.001419 -0.007088 0.003813 0.013794 -0.015760 -0.010683 -0.001692 0.012375 1.790016 2.323796 -0.072337 0.018204 1.641721 -0.028119 1.404530 0.000003 7 H -3.188140 3.290987 5.860149 0.135299 1.129984 0.86312567E+01 0.86135043E+02 1.773817 1.703036 -1.318664 2.267306 0.994540 3.493040 9.775958 0.487074 1.260100 -0.713526 0.009007 -0.032845 -0.006351 0.034644 -0.004572 -0.006450 0.004767 -0.010801 -0.015557 -0.010591 -0.001806 0.012397 1.790184 1.830617 -0.313540 0.033269 2.135257 -0.004011 1.404678 0.000003 8 H 3.742285 4.907788 5.860149 0.135653 1.129946 0.86305251E+01 0.86124077E+02 1.773652 1.702864 -1.327220 2.263931 0.994582 3.491809 9.771623 0.487153 1.259951 -0.713562 -0.009057 0.032317 -0.006405 0.034168 -0.004572 0.006539 -0.004693 -0.010710 -0.015760 -0.010683 -0.001692 0.012375 1.790015 1.830432 -0.313586 -0.033257 2.135084 0.004001 1.404530 0.000003 9 H -3.490209 0.631291 12.642729 0.135299 1.129982 0.86312423E+01 0.86134854E+02 1.773815 1.703034 -1.318662 2.267307 0.994540 3.493037 9.775943 0.487075 1.260099 -0.713526 -0.033462 -0.006337 -0.006351 0.034644 0.001455 0.007116 -0.003701 0.013850 -0.015556 -0.010591 -0.001806 0.012397 1.790181 2.323930 -0.072313 -0.018218 1.641937 0.028125 1.404677 0.000003 10 H -1.073062 -0.631323 12.642729 0.135653 1.129945 0.86305230E+01 0.86124045E+02 1.773651 1.702863 -1.327220 2.263931 0.994582 3.491809 9.771620 0.487153 1.259951 -0.713562 0.033011 0.006060 -0.006405 0.034168 0.001419 -0.007088 0.003813 0.013794 -0.015760 -0.010683 -0.001692 0.012375 1.790014 2.323794 -0.072337 0.018204 1.641719 -0.028119 1.404529 0.000003 11 H 5.746831 0.808391 7.705011 0.135299 1.129984 0.86312531E+01 0.86134988E+02 1.773816 1.703035 -1.318664 2.267306 0.994540 3.493039 9.775950 0.487075 1.260098 -0.713526 -0.009007 0.032845 0.006351 0.034644 -0.004572 -0.006450 0.004767 -0.010801 -0.015557 -0.010591 -0.001806 0.012397 1.790183 1.830615 -0.313539 0.033269 2.135255 -0.004011 1.404678 0.000003 12 H -1.183594 -0.808410 7.705011 0.135653 1.129945 0.86305160E+01 0.86123955E+02 1.773650 1.702862 -1.327220 2.263932 0.994582 3.491807 9.771612 0.487153 1.259950 -0.713562 0.009057 -0.032317 0.006405 0.034168 -0.004572 0.006539 -0.004693 -0.010710 -0.015760 -0.010683 -0.001692 0.012375 1.790013 1.830430 -0.313586 -0.033257 2.135082 0.004001 1.404529 0.000003 13 C 4.350386 2.238269 0.787864 0.702796 21.406828 0.22112460E+03 0.44556142E+04 7.215793 5.353910 -0.119966 2.040511 0.999392 21.089726 58.906481 0.625315 0.486112 -1.008795 -0.015912 -0.047561 0.005440 0.050446 -0.024548 0.013798 -0.038369 -0.003406 0.331467 -0.081427 -0.039605 0.121033 8.381691 9.103758 0.995469 -1.338210 11.496291 1.017857 4.545025 0.000004 14 C 5.121100 3.514000 0.869798 -0.169368 34.784071 0.41792280E+03 0.97181830E+04 9.251725 6.800943 0.112999 2.023118 0.999312 28.804317 82.060193 0.634664 0.415024 -1.066264 0.007638 0.011230 -0.010115 0.016934 -0.007281 -0.002440 -0.003994 0.032353 0.225880 -0.055535 -0.019932 0.075467 10.959070 8.855543 0.835634 0.016234 19.125997 0.532994 4.895671 0.000008 15 C 5.330267 5.960519 0.787864 0.701579 21.412630 0.22120445E+03 0.44573059E+04 7.214655 5.353217 -0.114557 2.042197 0.999366 21.093520 58.903824 0.625692 0.485811 -1.009024 0.015966 0.046252 0.005362 0.049223 -0.024534 -0.013881 0.038555 -0.004815 0.332111 -0.081491 -0.039863 0.121354 8.380276 9.102185 0.995224 1.337954 11.494226 -1.017665 4.544415 0.000003 16 C 4.559553 4.684788 0.869798 -0.169669 34.770318 0.41773598E+03 0.97123439E+04 9.247602 6.798137 0.115634 2.024052 0.999337 28.799229 82.028095 0.635002 0.414867 -1.066410 -0.007782 -0.012022 -0.009792 0.017348 -0.007541 0.002727 0.003767 0.032420 0.224665 -0.055462 -0.019602 0.075064 10.953943 8.852024 0.834606 -0.016305 19.116165 -0.532781 4.893640 0.000008 17 C -2.829458 5.357082 5.994716 0.702797 21.406822 0.22112454E+03 0.44556125E+04 7.215791 5.353909 -0.119966 2.040511 0.999392 21.089722 58.906458 0.625316 0.486112 -1.008795 0.035736 0.035187 -0.005440 0.050446 -0.013730 -0.040530 -0.004460 0.040842 0.331466 -0.081427 -0.039605 0.121033 8.381688 10.248924 1.555445 1.502240 10.351117 -0.755057 4.545023 0.000003 18 C -3.636951 4.104307 5.912782 -0.169368 34.784051 0.41792237E+03 0.97181706E+04 9.251721 6.800939 0.112999 2.023119 0.999312 28.804314 82.060177 0.634664 0.415024 -1.066264 -0.006733 -0.011794 0.010115 0.016934 -0.017238 -0.002516 -0.003947 -0.008372 0.225880 -0.055535 -0.019932 0.075468 10.959065 16.484598 4.566133 0.471683 11.496927 0.248717 4.895668 0.000008 19 C 3.383602 2.841693 5.994716 0.701579 21.412632 0.22120454E+03 0.44573078E+04 7.214655 5.353218 -0.114557 2.042197 0.999366 21.093517 58.903808 0.625692 0.485811 -1.009024 -0.034537 -0.034661 -0.005362 0.049223 -0.013165 0.040734 0.004467 0.041685 0.332111 -0.081491 -0.039863 0.121354 8.380275 10.247160 1.555100 -1.501958 10.349250 0.754908 4.544416 0.000003 20 C 4.191096 4.094468 5.912782 -0.169669 34.770287 0.41773549E+03 0.97123290E+04 9.247594 6.798131 0.115636 2.024052 0.999337 28.799220 82.028044 0.635002 0.414867 -1.066410 0.007381 0.012272 0.009792 0.017348 -0.017424 0.002186 0.004104 -0.008004 0.224665 -0.055462 -0.019602 0.075064 10.953934 16.476796 4.563010 -0.471461 11.491370 -0.248688 4.893636 0.000008 21 C -1.791695 1.861109 12.777296 0.702796 21.406825 0.22112457E+03 0.44556134E+04 7.215792 5.353910 -0.119966 2.040511 0.999392 21.089723 58.906468 0.625316 0.486112 -1.008795 0.015912 0.047561 -0.005440 0.050446 -0.024548 0.013798 -0.038369 -0.003406 0.331466 -0.081427 -0.039605 0.121033 8.381690 9.103757 0.995468 -1.338210 11.496288 1.017857 4.545025 0.000003 22 C -2.562409 0.585378 12.695362 -0.169368 34.784068 0.41792279E+03 0.97181825E+04 9.251725 6.800943 0.112999 2.023118 0.999312 28.804315 82.060183 0.634664 0.415024 -1.066264 -0.007638 -0.011230 0.010115 0.016934 -0.007282 -0.002440 -0.003994 0.032353 0.225880 -0.055536 -0.019932 0.075467 10.959069 8.855542 0.835634 0.016234 19.125995 0.532994 4.895671 0.000008 23 C -2.771576 -1.861141 12.777296 0.701579 21.412631 0.22120446E+03 0.44573060E+04 7.214655 5.353217 -0.114557 2.042197 0.999366 21.093519 58.903817 0.625692 0.485811 -1.009024 -0.015966 -0.046252 -0.005362 0.049223 -0.024534 -0.013881 0.038555 -0.004815 0.332111 -0.081491 -0.039863 0.121354 8.380275 9.102185 0.995223 1.337954 11.494225 -1.017665 4.544415 0.000004 24 C -2.000862 -0.585410 12.695362 -0.169669 34.770303 0.41773581E+03 0.97123385E+04 9.247599 6.798135 0.115635 2.024052 0.999337 28.799223 82.028062 0.635002 0.414867 -1.066410 0.007782 0.012022 0.009792 0.017348 -0.007541 0.002727 0.003767 0.032420 0.224665 -0.055462 -0.019602 0.075064 10.953939 8.852021 0.834606 -0.016305 19.116156 -0.532781 4.893639 0.000008 25 C 5.388149 -1.257704 7.570444 0.702797 21.406825 0.22112456E+03 0.44556130E+04 7.215791 5.353909 -0.119966 2.040511 0.999392 21.089722 58.906457 0.625316 0.486112 -1.008795 -0.035736 -0.035187 0.005441 0.050446 -0.013730 -0.040530 -0.004460 0.040842 0.331466 -0.081427 -0.039605 0.121033 8.381689 10.248925 1.555444 1.502241 10.351117 -0.755057 4.545024 0.000004 26 C 6.195642 -0.004929 7.652378 -0.169368 34.784051 0.41792238E+03 0.97181707E+04 9.251720 6.800939 0.112999 2.023118 0.999312 28.804314 82.060173 0.634664 0.415024 -1.066264 0.006733 0.011794 -0.010115 0.016934 -0.017238 -0.002516 -0.003947 -0.008372 0.225880 -0.055535 -0.019932 0.075468 10.959064 16.484597 4.566133 0.471683 11.496927 0.248717 4.895669 0.000008 27 C -0.824911 1.257685 7.570444 0.701579 21.412635 0.22120457E+03 0.44573085E+04 7.214656 5.353218 -0.114558 2.042197 0.999366 21.093518 58.903811 0.625692 0.485811 -1.009024 0.034537 0.034661 0.005362 0.049223 -0.013165 0.040734 0.004467 0.041685 0.332111 -0.081491 -0.039863 0.121354 8.380276 10.247162 1.555100 -1.501959 10.349250 0.754908 4.544417 0.000003 28 C -1.632405 0.004910 7.652378 -0.169669 34.770283 0.41773544E+03 0.97123275E+04 9.247594 6.798131 0.115636 2.024052 0.999337 28.799217 82.028030 0.635002 0.414867 -1.066410 -0.007381 -0.012272 -0.009792 0.017348 -0.017424 0.002186 0.004105 -0.008004 0.224666 -0.055462 -0.019602 0.075064 10.953933 16.476794 4.563010 -0.471461 11.491368 -0.248688 4.893636 0.000008 29 C 0.932535 3.690263 10.173870 0.532350 23.146045 0.26192936E+03 0.54863798E+04 7.394579 5.730261 0.001566 2.056664 0.999252 22.856512 64.333378 0.622026 0.470106 -1.020925 0.128835 -0.080414 0.000000 0.151871 0.114172 -0.012997 -0.020823 -0.111656 -0.299931 -0.102135 -0.077102 0.179237 8.321075 6.621448 -1.442184 0.318905 5.211032 0.510926 13.130745 0.000002 30 C -0.378397 4.508502 10.173870 0.532830 23.149161 0.26197643E+03 0.54875194E+04 7.394616 5.730350 0.012840 2.059742 0.999280 22.857769 64.334256 0.622101 0.470036 -1.020980 -0.128735 0.080352 -0.000000 0.151754 0.113825 0.012455 0.019954 -0.111317 -0.299583 -0.101848 -0.076774 0.178622 8.321053 6.621561 -1.442270 -0.318932 5.211060 -0.510973 13.130537 0.000002 31 C 1.626156 0.409115 3.391290 0.532350 23.146046 0.26192937E+03 0.54863807E+04 7.394580 5.730262 0.001565 2.056664 0.999252 22.856519 64.333417 0.622026 0.470106 -1.020924 -0.128835 0.080414 -0.000000 0.151871 0.114172 -0.012997 -0.020823 -0.111657 -0.299930 -0.102135 -0.077102 0.179237 8.321077 6.621450 -1.442184 0.318905 5.211033 0.510926 13.130747 0.000002 32 C 2.937088 -0.409124 3.391290 0.532830 23.149161 0.26197643E+03 0.54875199E+04 7.394619 5.730351 0.012839 2.059741 0.999280 22.857776 64.334302 0.622101 0.470036 -1.020980 0.128735 -0.080352 0.000000 0.151754 0.113825 0.012455 0.019954 -0.111317 -0.299583 -0.101848 -0.076774 0.178622 8.321055 6.621564 -1.442270 -0.318932 5.211062 -0.510973 13.130541 0.000002 33 O 5.000544 1.235475 0.453619 -0.738921 49.951031 0.72332791E+03 0.18776354E+05 10.837791 8.411677 0.131237 2.034449 0.997429 31.266305 86.136989 0.643234 0.366827 -1.129902 -0.062257 0.056131 0.010043 0.084425 -0.037108 -0.004462 -0.013540 -0.087922 0.299665 -0.107852 0.006259 0.101593 12.643722 12.284789 -5.031118 -3.625411 16.843553 3.954791 8.802825 0.000005 34 O 3.113440 2.176368 1.029596 -0.630184 34.410019 0.54098463E+03 0.12981246E+05 8.275345 7.122670 0.678596 2.255150 0.998324 28.113012 73.018433 0.725843 0.351667 -1.148762 0.012287 0.056999 0.067047 0.088855 -0.010146 -0.016572 -0.038053 0.142128 0.115483 -0.102026 0.037593 0.064433 8.946110 13.206855 1.847518 -1.711655 7.610071 -0.595500 6.021402 0.000004 35 O 1.457419 3.473157 11.283771 -0.605511 39.485185 0.58738965E+03 0.14470185E+05 9.260330 7.577052 0.230074 2.096487 0.997913 29.046322 77.880469 0.678348 0.366527 -1.130461 0.033745 -0.037503 -0.093294 0.106062 0.090400 0.030543 -0.030975 -0.117779 0.083292 -0.132617 0.035972 0.096644 10.458077 7.735101 -0.371743 3.176956 6.428121 -1.087363 17.211009 0.000006 36 O 4.680109 6.963314 0.453619 -0.737890 49.964308 0.72353924E+03 0.18783966E+05 10.841778 8.414714 0.131260 2.034371 0.997420 31.265649 86.151361 0.642885 0.366985 -1.129735 0.062895 -0.057288 0.010516 0.085722 -0.037566 0.005103 0.013026 -0.088808 0.298191 -0.108277 0.007282 0.100995 12.648454 12.289631 -5.032676 3.627194 16.849375 -3.956304 8.806356 0.000005 37 O -2.559288 6.022420 1.029596 -0.630008 34.405396 0.54088995E+03 0.12978242E+05 8.273851 7.121475 0.677840 2.254785 0.998270 28.115100 73.018779 0.726000 0.351611 -1.148823 -0.013028 -0.057367 0.067032 0.089185 -0.010672 0.016535 0.038180 0.143210 0.117870 -0.102987 0.038255 0.064732 8.944430 13.204155 1.846618 1.711272 7.608724 0.595303 6.020412 0.000004 38 O -0.903283 4.725604 11.283771 -0.605590 39.470275 0.58713010E+03 0.14462092E+05 9.257743 7.575204 0.234132 2.097788 0.997915 29.042063 77.862698 0.678459 0.366510 -1.130482 -0.033644 0.037731 -0.093080 0.105922 0.090569 -0.030536 0.030876 -0.118034 0.084053 -0.132890 0.036188 0.096701 10.454882 7.733190 -0.371749 -3.176038 6.426596 1.087100 17.204860 0.000006 39 O -1.642996 5.213521 6.328961 -0.738921 49.951033 0.72332809E+03 0.18776360E+05 10.837791 8.411678 0.131237 2.034449 0.997429 31.266305 86.136989 0.643234 0.366827 -1.129902 -0.077774 0.031272 -0.010043 0.084425 0.011910 -0.010204 -0.009957 0.112566 0.299665 -0.107852 0.006259 0.101593 12.643722 19.934693 -1.290419 5.145359 9.193647 -1.519625 8.802826 0.000005 40 O 0.691881 -1.703306 5.752984 -0.630184 34.410006 0.54098425E+03 0.12981235E+05 8.275343 7.122668 0.678596 2.255150 0.998324 28.113007 73.018414 0.725843 0.351667 -1.148762 -0.045808 -0.036077 -0.067047 0.088855 -0.062318 -0.026905 -0.031603 -0.071259 0.115483 -0.102026 0.037593 0.064433 8.946107 7.231901 -1.074149 0.216930 13.585020 -1.799259 6.021400 0.000004 41 O 1.358143 3.314104 9.063969 -0.605511 39.485428 0.58739413E+03 0.14470328E+05 9.260383 7.577094 0.230075 2.096487 0.997913 29.046374 77.880783 0.678345 0.366528 -1.130460 0.048515 -0.013841 0.093294 0.106062 0.101991 -0.041243 0.013832 -0.070373 0.083291 -0.132617 0.035972 0.096644 10.458137 6.973763 -0.744050 -2.372418 7.189536 2.376374 17.211112 0.000006 42 O 2.197140 2.985253 6.328961 -0.737890 49.964278 0.72353862E+03 0.18783946E+05 10.841773 8.414710 0.131260 2.034371 0.997420 31.265645 86.151341 0.642885 0.366985 -1.129735 0.079093 -0.031336 -0.010516 0.085722 0.011978 0.009460 0.010306 0.113833 0.298191 -0.108278 0.007283 0.100995 12.648448 19.941549 -1.290984 -5.147499 9.197442 1.520560 8.806353 0.000005 43 O 3.871360 1.703291 5.752984 -0.630008 34.405390 0.54089017E+03 0.12978248E+05 8.273850 7.121476 0.677840 2.254785 0.998270 28.115099 73.018771 0.726000 0.351611 -1.148823 0.045813 0.036904 -0.067032 0.089185 -0.063068 0.027035 0.031625 -0.071095 0.117871 -0.102987 0.038255 0.064732 8.944428 7.231008 -1.074170 -0.216938 13.581863 1.798824 6.020411 0.000004 44 O -0.804004 4.884664 9.063969 -0.605590 39.470265 0.58713009E+03 0.14462092E+05 9.257740 7.575204 0.234133 2.097788 0.997915 29.042063 77.862690 0.678459 0.366510 -1.130482 -0.048675 0.013650 0.093080 0.105922 0.102195 0.041152 -0.013869 -0.070482 0.084053 -0.132890 0.036188 0.096702 10.454878 6.972132 -0.743897 2.371772 7.187653 -2.375648 17.204848 0.000006 45 O -2.441853 2.863903 13.111541 -0.738921 49.950998 0.72332732E+03 0.18776334E+05 10.837785 8.411672 0.131238 2.034450 0.997429 31.266297 86.136949 0.643234 0.366827 -1.129902 0.062257 -0.056131 -0.010043 0.084425 -0.037108 -0.004462 -0.013540 -0.087922 0.299666 -0.107852 0.006258 0.101593 12.643716 12.284782 -5.031116 -3.625409 16.843543 3.954790 8.802821 0.000005 46 O -0.554749 1.923010 12.535564 -0.630184 34.410014 0.54098453E+03 0.12981243E+05 8.275345 7.122670 0.678596 2.255150 0.998324 28.113009 73.018426 0.725843 0.351667 -1.148762 -0.012287 -0.056999 -0.067048 0.088855 -0.010146 -0.016571 -0.038053 0.142128 0.115483 -0.102026 0.037593 0.064433 8.946109 13.206855 1.847517 -1.711654 7.610070 -0.595500 6.021402 0.000004 47 O 1.101272 0.626221 2.281389 -0.605511 39.485245 0.58739070E+03 0.14470219E+05 9.260343 7.577061 0.230072 2.096486 0.997913 29.046335 77.880540 0.678348 0.366527 -1.130461 -0.033745 0.037503 0.093294 0.106061 0.090400 0.030543 -0.030975 -0.117780 0.083292 -0.132617 0.035972 0.096644 10.458091 7.735111 -0.371744 3.176961 6.428128 -1.087364 17.211034 0.000006 48 O -2.121418 -2.863936 13.111541 -0.737890 49.964265 0.72353847E+03 0.18783940E+05 10.841770 8.414708 0.131261 2.034371 0.997420 31.265639 86.151310 0.642885 0.366985 -1.129735 -0.062895 0.057288 -0.010516 0.085722 -0.037566 0.005103 0.013026 -0.088808 0.298192 -0.108277 0.007282 0.100995 12.648445 12.289622 -5.032673 3.627192 16.849362 -3.956302 8.806351 0.000005 49 O 5.117979 -1.923042 12.535564 -0.630009 34.405403 0.54089009E+03 0.12978247E+05 8.273852 7.121476 0.677839 2.254785 0.998270 28.115104 73.018794 0.726000 0.351611 -1.148823 0.013028 0.057367 -0.067032 0.089185 -0.010672 0.016535 0.038180 0.143210 0.117870 -0.102987 0.038255 0.064732 8.944432 13.204157 1.846617 1.711271 7.608725 0.595303 6.020413 0.000004 50 O 3.461974 -0.626226 2.281389 -0.605590 39.470344 0.58713131E+03 0.14462130E+05 9.257756 7.575214 0.234130 2.097787 0.997915 29.042079 77.862780 0.678458 0.366510 -1.130482 0.033644 -0.037731 0.093080 0.105922 0.090569 -0.030537 0.030876 -0.118035 0.084054 -0.132890 0.036189 0.096702 10.454898 7.733201 -0.371750 -3.176043 6.426604 1.087101 17.204888 0.000006 51 O 4.201687 -1.114143 7.236199 -0.738921 49.950997 0.72332739E+03 0.18776337E+05 10.837785 8.411672 0.131239 2.034450 0.997429 31.266295 86.136940 0.643234 0.366827 -1.129902 0.077774 -0.031272 0.010043 0.084425 0.011910 -0.010204 -0.009956 0.112567 0.299665 -0.107852 0.006259 0.101593 12.643715 19.934682 -1.290419 5.145358 9.193640 -1.519624 8.802822 0.000005 52 O 1.866810 5.802684 7.812176 -0.630184 34.410007 0.54098427E+03 0.12981236E+05 8.275342 7.122667 0.678596 2.255150 0.998324 28.113010 73.018421 0.725843 0.351667 -1.148762 0.045808 0.036077 0.067048 0.088856 -0.062318 -0.026905 -0.031603 -0.071259 0.115482 -0.102025 0.037593 0.064433 8.946107 7.231901 -1.074149 0.216930 13.585019 -1.799259 6.021401 0.000004 53 O 1.200548 0.785274 4.501191 -0.605511 39.485490 0.58739522E+03 0.14470363E+05 9.260395 7.577103 0.230073 2.096487 0.997913 29.046388 77.880858 0.678344 0.366528 -1.130460 -0.048515 0.013840 -0.093294 0.106061 0.101991 -0.041244 0.013832 -0.070373 0.083292 -0.132617 0.035973 0.096644 10.458151 6.973772 -0.744051 -2.372421 7.189544 2.376378 17.211138 0.000005 54 O 0.361551 1.114125 7.236199 -0.737889 49.964251 0.72353806E+03 0.18783928E+05 10.841768 8.414706 0.131261 2.034371 0.997420 31.265637 86.151303 0.642885 0.366985 -1.129735 -0.079093 0.031336 0.010516 0.085722 0.011978 0.009460 0.010306 0.113833 0.298191 -0.108278 0.007283 0.100995 12.648442 19.941540 -1.290985 -5.147498 9.197437 1.520559 8.806350 0.000005 55 O -1.312669 2.396087 7.812176 -0.630009 34.405397 0.54089031E+03 0.12978253E+05 8.273851 7.121478 0.677839 2.254785 0.998270 28.115103 73.018786 0.726000 0.351611 -1.148823 -0.045813 -0.036904 0.067032 0.089185 -0.063068 0.027035 0.031625 -0.071095 0.117870 -0.102987 0.038255 0.064732 8.944429 7.231010 -1.074171 -0.216938 13.581865 1.798823 6.020412 0.000004 56 O 3.362695 -0.785286 4.501191 -0.605590 39.470339 0.58713139E+03 0.14462133E+05 9.257755 7.575215 0.234131 2.097787 0.997915 29.042079 77.862778 0.678458 0.366510 -1.130482 0.048675 -0.013649 -0.093080 0.105922 0.102195 0.041152 -0.013870 -0.070482 0.084054 -0.132890 0.036189 0.096702 10.454895 6.972143 -0.743899 2.371775 7.187664 -2.375652 17.204879 0.000006 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000260 The total net atomic charge of the unit cell is 0.000003 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= 25996 The rms potential error without charges in kcal/mol is= 7.02416 The rms potential error with partial charges in kcal/mol is= 1.20381 The RRMSE value at monopole order= 0.17138 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.19022 The RRMSE value at monopole order with cloud penetration is= 0.16945 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.91388 The RRMSE value at dipole order= 0.13010 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.89373 The RRMSE value at dipole order with cloud penetration= 0.12724 ****************************************************** 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.