146 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 7.571800 0.000000 0.000000 }, { 0.000000 10.846800 0.000000 }, { 0.000000 0.000000 23.771000 }] Al 3.785900 0.000000 13.312235 1.510602 Al 3.785900 0.000000 22.344265 1.510602 Al 3.785900 0.000000 10.458765 1.510605 Al 3.785900 0.000000 1.426735 1.510606 Ag 0.000000 5.423400 17.828250 0.495828 Ag 0.000000 5.423400 5.942750 0.495829 H 0.328616 9.097211 14.799825 0.186825 H -0.014386 7.919249 13.772917 0.164637 H 0.230940 9.406345 13.233316 0.191381 H 2.515352 7.059097 15.439265 0.177231 H 3.527702 7.251086 16.663471 0.165995 H 2.292741 8.252245 16.480434 0.180758 H 2.313942 8.062426 11.124828 0.126017 H 7.243184 1.749589 14.799825 0.186825 H 0.014386 2.927551 13.772917 0.164636 H 7.340860 1.440455 13.233316 0.191380 H 5.056448 3.787703 15.439265 0.177231 H 4.044098 3.595714 16.663471 0.165994 H 5.279059 2.594555 16.480434 0.180757 H 5.257858 2.784374 11.124828 0.126016 H 7.243184 9.097211 20.856675 0.186826 H 0.014386 7.919249 21.883583 0.164634 H 7.340860 9.406345 22.423184 0.191381 H 5.056448 7.059097 20.217235 0.177231 H 4.044098 7.251086 18.993029 0.165995 H 5.279059 8.252245 19.176066 0.180758 H 5.257858 8.062426 0.760672 0.126015 H 0.328616 1.749589 20.856675 0.186826 H -0.014386 2.927551 21.883583 0.164634 H 0.230940 1.440455 22.423184 0.191381 H 2.515352 3.787703 20.217235 0.177231 H 3.527702 3.595714 18.993029 0.165994 H 2.292741 2.594555 19.176066 0.180758 H 2.313942 2.784374 0.760672 0.126015 H 7.243184 1.749589 8.971175 0.186825 H 0.014386 2.927551 9.998083 0.164635 H 7.340860 1.440455 10.537684 0.191380 H 5.056448 3.787703 8.331735 0.177231 H 4.044098 3.595714 7.107529 0.165995 H 5.279059 2.594555 7.290566 0.180758 H 5.257858 2.784374 12.646172 0.126014 H 0.328616 9.097211 8.971175 0.186825 H -0.014386 7.919249 9.998083 0.164635 H 0.230940 9.406345 10.537684 0.191380 H 2.515352 7.059097 8.331735 0.177231 H 3.527702 7.251086 7.107529 0.165995 H 2.292741 8.252245 7.290566 0.180758 H 2.313942 8.062426 12.646172 0.126015 H 0.328616 1.749589 2.914325 0.186826 H -0.014386 2.927551 1.887417 0.164632 H 0.230940 1.440455 1.347816 0.191380 H 2.515352 3.787703 3.553764 0.177230 H 3.527702 3.595714 4.777971 0.165995 H 2.292741 2.594555 4.594934 0.180758 H 2.313942 2.784374 23.010328 0.126013 H 7.243184 9.097211 2.914325 0.186826 H 0.014386 7.919249 1.887417 0.164632 H 7.340860 9.406345 1.347816 0.191380 H 5.056448 7.059097 3.553764 0.177230 H 4.044098 7.251086 4.777971 0.165996 H 5.279059 8.252245 4.594934 0.180759 H 5.257858 8.062426 23.010328 0.126013 H 3.714725 7.707736 11.885500 0.127262 H 3.857075 3.139064 11.885500 0.127260 H 3.857075 7.707736 0.000000 0.127256 H 3.714725 3.139064 0.000000 0.127256 C 7.434750 8.872682 13.967840 -0.572784 C 5.987022 9.165546 14.115220 0.492322 C 5.177597 8.407355 14.997124 -0.353500 C 3.822245 8.618867 15.161144 0.466770 C 2.964360 7.716414 16.009768 -0.569854 C 5.775012 7.375824 15.760173 0.325978 C 0.137050 1.974118 13.967840 -0.572786 C 1.584778 1.681254 14.115220 0.492340 C 2.394203 2.439445 14.997124 -0.353503 C 3.749555 2.227933 15.161144 0.466788 C 4.607440 3.130386 16.009768 -0.569855 C 1.796788 3.470976 15.760173 0.325972 C 0.137050 8.872682 21.688660 -0.572784 C 1.584778 9.165546 21.541280 0.492334 C 2.394203 8.407355 20.659376 -0.353501 C 3.749555 8.618867 20.495356 0.466782 C 4.607440 7.716414 19.646732 -0.569854 C 1.796788 7.375824 19.896327 0.325974 C 7.434750 1.974118 21.688660 -0.572783 C 5.987022 1.681254 21.541280 0.492328 C 5.177597 2.439445 20.659376 -0.353497 C 3.822245 2.227933 20.495356 0.466776 C 2.964360 3.130386 19.646732 -0.569852 C 5.775012 3.470976 19.896327 0.325975 C 0.137050 1.974118 9.803160 -0.572785 C 1.584778 1.681254 9.655780 0.492327 C 2.394203 2.439445 8.773876 -0.353505 C 3.749555 2.227933 8.609856 0.466775 C 4.607440 3.130386 7.761231 -0.569855 C 1.796788 3.470976 8.010827 0.325977 C 7.434750 8.872682 9.803160 -0.572785 C 5.987022 9.165546 9.655780 0.492326 C 5.177597 8.407355 8.773876 -0.353506 C 3.822245 8.618867 8.609856 0.466775 C 2.964360 7.716414 7.761231 -0.569856 C 5.775012 7.375824 8.010827 0.325978 C 7.434750 1.974118 2.082340 -0.572784 C 5.987022 1.681254 2.229720 0.492334 C 5.177597 2.439445 3.111624 -0.353505 C 3.822245 2.227933 3.275644 0.466783 C 2.964360 3.130386 4.124268 -0.569855 C 5.775012 3.470976 3.874673 0.325976 C 0.137050 8.872682 2.082340 -0.572783 C 1.584778 9.165546 2.229720 0.492322 C 2.394203 8.407355 3.111624 -0.353504 C 3.749555 8.618867 3.275644 0.466770 C 4.607440 7.716414 4.124268 -0.569854 C 1.796788 7.375824 3.874673 0.325979 C 2.899999 8.254415 11.885500 -0.154586 C 4.671801 2.592385 11.885500 -0.154586 C 4.671801 8.254415 0.000000 -0.154585 C 2.899999 2.592385 0.000000 -0.154585 N 6.288380 6.579669 16.406744 -0.431386 N 1.283420 4.267131 16.406744 -0.431384 N 1.283420 6.579669 19.249756 -0.431382 N 6.288380 4.267131 19.249756 -0.431384 N 1.283420 4.267131 7.364256 -0.431384 N 6.288380 6.579669 7.364256 -0.431385 N 6.288380 4.267131 4.521244 -0.431383 N 1.283420 6.579669 4.521244 -0.431382 O 5.532714 10.114641 13.449156 -0.507773 O 3.209686 9.591825 14.599435 -0.555152 O 2.039086 0.732159 13.449156 -0.507769 O 4.362114 1.254975 14.599435 -0.555149 O 2.039086 10.114641 22.207344 -0.507767 O 4.362114 9.591825 21.057065 -0.555147 O 5.532714 0.732159 22.207344 -0.507772 O 3.209686 1.254975 21.057065 -0.555152 O 2.039086 0.732159 10.321844 -0.507769 O 4.362114 1.254975 9.171565 -0.555149 O 5.532714 10.114641 10.321844 -0.507768 O 3.209686 9.591825 9.171565 -0.555149 O 5.532714 0.732159 1.563656 -0.507769 O 3.209686 1.254975 2.713935 -0.555149 O 2.039086 10.114641 1.563656 -0.507770 O 4.362114 9.591825 2.713935 -0.555149 O 3.313420 9.784898 11.885500 -0.706145 O 4.258380 1.061902 11.885500 -0.706145 O 4.258380 9.784898 0.000000 -0.706146 O 3.313420 1.061902 0.000000 -0.706146 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 Al 3.785900 0.000000 13.312235 1.510602 38.801728 0.56165339E+03 0.14474622E+05 12.861480 10.151799 -0.385420 1.777671 0.999864 33.414894 110.142830 0.345397 0.688096 -0.912881 0.000000 -0.000000 -0.007980 0.007980 0.031963 0.000001 -0.000000 0.061975 -0.035602 -0.038584 -0.011867 0.050452 15.373714 12.680002 -2.802899 0.000004 15.772244 -0.000012 17.668897 0.003528 2 Al 3.785900 0.000000 22.344265 1.510602 38.801707 0.56165296E+03 0.14474609E+05 12.861476 10.151796 -0.385420 1.777671 0.999864 33.414903 110.142869 0.345397 0.688096 -0.912881 0.000000 0.000000 0.007980 0.007980 -0.031962 0.000000 0.000000 0.061973 -0.035604 -0.038583 -0.011868 0.050451 15.373710 12.680003 2.802899 -0.000000 15.772234 -0.000005 17.668892 0.003512 3 Al 3.785900 0.000000 10.458765 1.510605 38.801637 0.56165100E+03 0.14474547E+05 12.861464 10.151779 -0.385414 1.777672 0.999864 33.414932 110.142956 0.345397 0.688096 -0.912881 0.000000 -0.000000 0.007980 0.007980 0.031961 -0.000000 0.000000 0.061972 -0.035601 -0.038582 -0.011867 0.050449 15.373703 12.680002 -2.802910 0.000002 15.772246 -0.000004 17.668861 0.003534 4 Al 3.785900 0.000000 1.426735 1.510606 38.801554 0.56164949E+03 0.14474500E+05 12.861452 10.151770 -0.385416 1.777672 0.999864 33.414890 110.142816 0.345397 0.688097 -0.912881 -0.000000 -0.000000 -0.007980 0.007980 -0.031961 -0.000001 -0.000001 0.061971 -0.035603 -0.038581 -0.011868 0.050449 15.373688 12.679996 2.802908 -0.000004 15.772227 -0.000008 17.668842 0.003523 5 Ag 0.000000 5.423400 17.828250 0.495828 234.218648 0.46471845E+04 0.17844842E+06 29.284514 22.201279 1.598245 2.165550 0.999444 82.195582 216.635319 0.401038 0.397738 -1.191718 -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 0.048124 0.067156 -0.035255 0.012870 0.022385 35.903213 33.634421 -0.000018 -0.000001 35.196017 -0.000015 38.879201 -0.003526 6 Ag 0.000000 5.423400 5.942750 0.495829 234.218462 0.46471766E+04 0.17844803E+06 29.284494 22.201256 1.598252 2.165552 0.999444 82.195537 216.635107 0.401039 0.397738 -1.191719 -0.000000 0.000000 -0.000001 0.000001 -0.000001 -0.000000 -0.000000 0.048125 0.067155 -0.035255 0.012870 0.022385 35.903206 33.634424 -0.000014 -0.000002 35.196049 -0.000006 38.879144 -0.003491 7 H 0.328616 9.097211 14.799825 0.186825 1.012296 0.77403091E+01 0.75515773E+02 1.700469 1.653438 -0.949322 2.457811 0.998894 3.251719 9.134747 0.474000 1.324490 -0.701449 0.006615 0.009678 0.012273 0.016972 -0.000253 0.002749 0.005835 -0.004389 0.016990 -0.006469 -0.003022 0.009492 1.711717 1.824671 0.085191 0.390744 1.397546 0.078330 1.912933 0.003008 8 H -0.014386 7.919249 13.772917 0.164637 1.104222 0.86553379E+01 0.85874946E+02 1.720531 1.683856 -0.941856 2.431909 0.999623 3.298071 9.009971 0.502535 1.228448 -0.722766 -0.002349 -0.010897 -0.004330 0.011959 0.001322 0.000944 0.004635 -0.010072 -0.010426 -0.005348 -0.003415 0.008764 1.717977 1.560121 -0.132033 -0.075971 2.141637 0.097466 1.452172 0.002200 9 H 0.230940 9.406345 13.233316 0.191381 0.818843 0.58024075E+01 0.53612908E+02 1.569490 1.502667 -1.169019 2.368554 0.996155 3.352734 9.710129 0.454252 1.459312 -0.672670 0.003580 0.014045 -0.012942 0.019431 0.000355 -0.003352 -0.003218 0.003479 0.008268 -0.004801 -0.001226 0.006027 1.598875 1.566557 0.177823 -0.274020 1.495949 -0.303794 1.734120 -0.000212 10 H 2.515352 7.059097 15.439265 0.177231 1.026766 0.78871120E+01 0.77501802E+02 1.726458 1.675155 -1.026915 2.411342 0.998410 3.379368 9.604749 0.467185 1.334207 -0.698439 -0.005602 -0.008415 -0.009345 0.013767 0.000003 0.002818 0.005386 -0.005887 0.009453 -0.006028 -0.002067 0.008094 1.737071 1.648716 0.298254 0.246566 1.870711 0.257573 1.691785 0.003718 11 H 3.527702 7.251086 16.663471 0.165995 0.965095 0.70584067E+01 0.67975837E+02 1.694552 1.611032 -1.160148 2.340305 0.997849 3.533405 10.192318 0.461238 1.378901 -0.687454 0.010165 -0.005221 0.009976 0.015170 -0.001078 0.003120 -0.002594 -0.005256 -0.000906 -0.004754 -0.000388 0.005142 1.735694 1.678060 -0.222726 0.331354 1.574046 -0.331716 1.954977 0.000253 12 H 2.292741 8.252245 16.480434 0.180758 1.076588 0.82896444E+01 0.81937145E+02 1.746444 1.691287 -0.984907 2.437142 0.998943 3.263022 9.103864 0.478885 1.293987 -0.708443 -0.007231 0.013328 0.006733 0.016591 -0.002950 -0.002790 0.005190 -0.007379 -0.005708 -0.005449 -0.003398 0.008847 1.756615 1.908242 -0.300264 -0.299987 1.607919 0.150398 1.753684 0.001575 13 H 2.313942 8.062426 11.124828 0.126017 1.060190 0.78180229E+01 0.76124584E+02 1.710453 1.625172 -0.868146 2.467623 0.998740 3.418279 9.454560 0.496530 1.266872 -0.712461 -0.022510 -0.000343 -0.019614 0.029858 0.003229 0.009008 -0.000874 -0.016635 -0.005917 -0.014459 0.004465 0.009994 1.741924 1.767327 0.082782 0.442196 1.364861 0.120896 2.093584 0.000228 14 H 7.243184 1.749589 14.799825 0.186825 1.012292 0.77402690E+01 0.75515280E+02 1.700465 1.653434 -0.949321 2.457813 0.998894 3.251709 9.134711 0.474000 1.324491 -0.701449 -0.006615 -0.009678 0.012273 0.016972 -0.000253 -0.002749 -0.005835 -0.004389 0.016990 -0.006469 -0.003023 0.009492 1.711712 1.824665 0.085191 -0.390742 1.397543 -0.078329 1.912928 0.003008 15 H 0.014386 2.927551 13.772917 0.164636 1.104215 0.86552717E+01 0.85874113E+02 1.720524 1.683849 -0.941847 2.431914 0.999623 3.298058 9.009922 0.502536 1.228448 -0.722766 0.002349 0.010897 -0.004330 0.011959 0.001321 -0.000944 -0.004635 -0.010071 -0.010426 -0.005349 -0.003415 0.008764 1.717970 1.560114 -0.132032 0.075970 2.141629 -0.097466 1.452167 0.002201 16 H 7.340860 1.440455 13.233316 0.191380 0.818845 0.58024265E+01 0.53613116E+02 1.569492 1.502668 -1.169018 2.368554 0.996155 3.352737 9.710134 0.454252 1.459310 -0.672670 -0.003580 -0.014045 -0.012942 0.019431 0.000355 0.003352 0.003218 0.003478 0.008268 -0.004801 -0.001227 0.006027 1.598877 1.566558 0.177823 0.274020 1.495951 0.303795 1.734122 -0.000211 17 H 5.056448 3.787703 15.439265 0.177231 1.026760 0.78870567E+01 0.77501126E+02 1.726453 1.675150 -1.026912 2.411344 0.998410 3.379355 9.604705 0.467186 1.334208 -0.698438 0.005602 0.008415 -0.009345 0.013767 0.000003 -0.002818 -0.005386 -0.005887 0.009453 -0.006027 -0.002067 0.008094 1.737065 1.648711 0.298253 -0.246565 1.870705 -0.257572 1.691780 0.003718 18 H 4.044098 3.595714 16.663471 0.165994 0.965095 0.70583982E+01 0.67975711E+02 1.694549 1.611030 -1.160142 2.340307 0.997849 3.533399 10.192286 0.461239 1.378898 -0.687455 -0.010165 0.005221 0.009976 0.015169 -0.001078 -0.003120 0.002594 -0.005257 -0.000906 -0.004754 -0.000388 0.005142 1.735691 1.678057 -0.222726 -0.331353 1.574043 0.331715 1.954974 0.000253 19 H 5.279059 2.594555 16.480434 0.180757 1.076586 0.82896224E+01 0.81936859E+02 1.746441 1.691284 -0.984905 2.437142 0.998944 3.263016 9.103838 0.478886 1.293986 -0.708443 0.007231 -0.013328 0.006733 0.016591 -0.002950 0.002790 -0.005191 -0.007378 -0.005708 -0.005449 -0.003398 0.008847 1.756612 1.908239 -0.300263 0.299986 1.607916 -0.150398 1.753680 0.001576 20 H 5.257858 2.784374 11.124828 0.126016 1.060190 0.78180240E+01 0.76124592E+02 1.710453 1.625172 -0.868146 2.467623 0.998740 3.418278 9.454555 0.496530 1.266872 -0.712461 0.022510 0.000343 -0.019614 0.029858 0.003229 -0.009008 0.000874 -0.016635 -0.005917 -0.014459 0.004464 0.009995 1.741924 1.767327 0.082782 -0.442196 1.364862 -0.120897 2.093584 0.000228 21 H 7.243184 9.097211 20.856675 0.186826 1.012298 0.77403281E+01 0.75515996E+02 1.700470 1.653439 -0.949323 2.457811 0.998894 3.251721 9.134751 0.474000 1.324489 -0.701450 -0.006615 0.009678 -0.012273 0.016972 0.000253 0.002749 -0.005835 -0.004389 0.016990 -0.006469 -0.003023 0.009492 1.711718 1.824672 -0.085192 0.390744 1.397547 -0.078330 1.912934 0.003005 22 H 0.014386 7.919249 21.883583 0.164634 1.104215 0.86552750E+01 0.85874239E+02 1.720532 1.683857 -0.941856 2.431912 0.999623 3.298058 9.009956 0.502531 1.228459 -0.722764 0.002348 -0.010898 0.004330 0.011960 -0.001322 0.000944 -0.004635 -0.010071 -0.010426 -0.005348 -0.003415 0.008764 1.717978 1.560122 0.132033 -0.075971 2.141639 -0.097467 1.452173 0.002186 23 H 7.340860 9.406345 22.423184 0.191381 0.818841 0.58023932E+01 0.53612753E+02 1.569490 1.502666 -1.169020 2.368554 0.996155 3.352731 9.710124 0.454251 1.459315 -0.672670 -0.003580 0.014044 0.012942 0.019431 -0.000355 -0.003352 0.003218 0.003479 0.008268 -0.004801 -0.001226 0.006027 1.598875 1.566556 -0.177823 -0.274020 1.495949 0.303794 1.734120 -0.000216 24 H 5.056448 7.059097 20.217235 0.177231 1.026754 0.78869951E+01 0.77500368E+02 1.726447 1.675144 -1.026906 2.411348 0.998410 3.379342 9.604658 0.467186 1.334209 -0.698438 0.005602 -0.008415 0.009345 0.013767 -0.000003 0.002818 -0.005386 -0.005887 0.009453 -0.006028 -0.002067 0.008094 1.737059 1.648705 -0.298251 0.246564 1.870698 -0.257570 1.691774 0.003709 25 H 4.044098 7.251086 18.993029 0.165995 0.965093 0.70583828E+01 0.67975547E+02 1.694549 1.611029 -1.160148 2.340306 0.997849 3.533398 10.192292 0.461239 1.378901 -0.687454 -0.010165 -0.005221 -0.009976 0.015170 0.001078 0.003120 0.002594 -0.005257 -0.000906 -0.004754 -0.000388 0.005142 1.735691 1.678057 0.222726 0.331353 1.574043 0.331715 1.954974 0.000252 26 H 5.279059 8.252245 19.176066 0.180758 1.076585 0.82896165E+01 0.81936804E+02 1.746442 1.691285 -0.984905 2.437143 0.998943 3.263015 9.103842 0.478885 1.293988 -0.708443 0.007231 0.013328 -0.006733 0.016591 0.002950 -0.002790 -0.005191 -0.007379 -0.005707 -0.005449 -0.003398 0.008847 1.756613 1.908240 0.300263 -0.299986 1.607916 -0.150397 1.753681 0.001573 27 H 5.257858 8.062426 0.760672 0.126015 1.060189 0.78180147E+01 0.76124515E+02 1.710456 1.625174 -0.868140 2.467626 0.998740 3.418278 9.454570 0.496528 1.266877 -0.712460 0.022510 -0.000344 0.019614 0.029858 -0.003229 0.009009 0.000874 -0.016635 -0.005917 -0.014459 0.004465 0.009994 1.741927 1.767331 -0.082782 0.442198 1.364863 -0.120897 2.093588 0.000219 28 H 0.328616 1.749589 20.856675 0.186826 1.012299 0.77403423E+01 0.75516167E+02 1.700472 1.653440 -0.949323 2.457810 0.998894 3.251723 9.134758 0.474000 1.324488 -0.701450 0.006615 -0.009678 -0.012273 0.016972 0.000253 -0.002749 0.005835 -0.004389 0.016990 -0.006469 -0.003023 0.009492 1.711719 1.824673 -0.085192 -0.390745 1.397548 0.078330 1.912936 0.003005 29 H -0.014386 2.927551 21.883583 0.164634 1.104215 0.86552796E+01 0.85874277E+02 1.720531 1.683856 -0.941852 2.431914 0.999623 3.298059 9.009952 0.502532 1.228457 -0.722764 -0.002349 0.010898 0.004330 0.011960 -0.001321 -0.000944 0.004635 -0.010071 -0.010426 -0.005348 -0.003415 0.008763 1.717977 1.560121 0.132033 0.075971 2.141639 0.097467 1.452172 0.002186 30 H 0.230940 1.440455 22.423184 0.191381 0.818845 0.58024262E+01 0.53613122E+02 1.569493 1.502669 -1.169018 2.368554 0.996155 3.352738 9.710143 0.454252 1.459312 -0.672670 0.003580 -0.014044 0.012942 0.019431 -0.000355 0.003352 -0.003218 0.003478 0.008268 -0.004801 -0.001227 0.006027 1.598878 1.566559 -0.177823 0.274021 1.495952 -0.303795 1.734124 -0.000216 31 H 2.515352 3.787703 20.217235 0.177231 1.026756 0.78870101E+01 0.77500546E+02 1.726448 1.675145 -1.026906 2.411348 0.998410 3.379344 9.604663 0.467186 1.334208 -0.698438 -0.005602 0.008415 0.009345 0.013767 -0.000003 -0.002818 0.005386 -0.005887 0.009453 -0.006028 -0.002067 0.008095 1.737060 1.648706 -0.298251 -0.246564 1.870699 0.257571 1.691775 0.003709 32 H 3.527702 3.595714 18.993029 0.165994 0.965096 0.70584068E+01 0.67975817E+02 1.694551 1.611031 -1.160145 2.340306 0.997849 3.533401 10.192294 0.461239 1.378898 -0.687455 0.010165 0.005221 -0.009976 0.015169 0.001078 -0.003120 -0.002594 -0.005257 -0.000906 -0.004754 -0.000388 0.005142 1.735693 1.678058 0.222726 -0.331354 1.574045 -0.331716 1.954975 0.000252 33 H 2.292741 2.594555 19.176066 0.180758 1.076587 0.82896337E+01 0.81936994E+02 1.746442 1.691284 -0.984905 2.437142 0.998943 3.263018 9.103843 0.478886 1.293985 -0.708443 -0.007231 -0.013328 -0.006733 0.016591 0.002950 0.002790 0.005191 -0.007379 -0.005707 -0.005449 -0.003398 0.008847 1.756612 1.908240 0.300263 0.299986 1.607916 0.150398 1.753681 0.001574 34 H 2.313942 2.784374 0.760672 0.126015 1.060189 0.78180134E+01 0.76124485E+02 1.710454 1.625173 -0.868138 2.467626 0.998740 3.418276 9.454558 0.496528 1.266876 -0.712461 -0.022510 0.000344 0.019614 0.029858 -0.003229 -0.009008 -0.000874 -0.016635 -0.005917 -0.014459 0.004464 0.009995 1.741926 1.767329 -0.082782 -0.442197 1.364862 0.120897 2.093587 0.000220 35 H 7.243184 1.749589 8.971175 0.186825 1.012299 0.77403426E+01 0.75516183E+02 1.700472 1.653441 -0.949321 2.457811 0.998894 3.251727 9.134775 0.473999 1.324490 -0.701449 -0.006615 -0.009678 -0.012273 0.016972 -0.000253 0.002749 0.005835 -0.004390 0.016990 -0.006469 -0.003022 0.009492 1.711720 1.824675 0.085192 0.390745 1.397549 0.078330 1.912936 0.003021 36 H 0.014386 2.927551 9.998083 0.164635 1.104225 0.86553700E+01 0.85875356E+02 1.720535 1.683860 -0.941861 2.431907 0.999623 3.298077 9.009996 0.502534 1.228450 -0.722765 0.002349 0.010897 0.004330 0.011959 0.001322 0.000944 0.004635 -0.010072 -0.010425 -0.005348 -0.003416 0.008764 1.717981 1.560125 -0.132034 -0.075971 2.141643 0.097467 1.452176 0.002206 37 H 7.340860 1.440455 10.537684 0.191380 0.818840 0.58023828E+01 0.53612649E+02 1.569490 1.502666 -1.169025 2.368553 0.996154 3.352732 9.710135 0.454250 1.459318 -0.672669 -0.003580 -0.014045 0.012942 0.019431 0.000355 -0.003352 -0.003218 0.003478 0.008268 -0.004801 -0.001226 0.006027 1.598875 1.566556 0.177822 -0.274020 1.495949 -0.303793 1.734120 -0.000211 38 H 5.056448 3.787703 8.331735 0.177231 1.026766 0.78871154E+01 0.77501842E+02 1.726458 1.675155 -1.026914 2.411342 0.998410 3.379369 9.604751 0.467185 1.334206 -0.698439 0.005602 0.008415 0.009345 0.013767 0.000002 0.002818 0.005386 -0.005887 0.009453 -0.006028 -0.002066 0.008094 1.737071 1.648716 0.298254 0.246566 1.870711 0.257572 1.691785 0.003725 39 H 4.044098 3.595714 7.107529 0.165995 0.965092 0.70583812E+01 0.67975553E+02 1.694551 1.611031 -1.160153 2.340304 0.997849 3.533404 10.192323 0.461237 1.378904 -0.687454 -0.010166 0.005221 -0.009976 0.015170 -0.001078 0.003119 -0.002594 -0.005256 -0.000906 -0.004754 -0.000388 0.005142 1.735693 1.678059 -0.222726 0.331353 1.574045 -0.331715 1.954975 0.000262 40 H 5.279059 2.594555 7.290566 0.180758 1.076587 0.82896421E+01 0.81937138E+02 1.746446 1.691288 -0.984910 2.437141 0.998943 3.263023 9.103875 0.478884 1.293989 -0.708442 0.007231 -0.013328 -0.006733 0.016591 -0.002950 -0.002790 0.005190 -0.007379 -0.005707 -0.005449 -0.003398 0.008847 1.756616 1.908244 -0.300264 -0.299986 1.607920 0.150398 1.753685 0.001593 41 H 5.257858 2.784374 12.646172 0.126014 1.060189 0.78180120E+01 0.76124451E+02 1.710453 1.625172 -0.868144 2.467624 0.998740 3.418275 9.454547 0.496529 1.266874 -0.712461 0.022510 0.000343 0.019614 0.029858 0.003229 0.009008 -0.000874 -0.016635 -0.005917 -0.014459 0.004464 0.009995 1.741924 1.767327 0.082782 0.442196 1.364861 0.120897 2.093584 0.000226 42 H 0.328616 9.097211 8.971175 0.186825 1.012298 0.77403356E+01 0.75516100E+02 1.700472 1.653441 -0.949321 2.457812 0.998894 3.251726 9.134772 0.473999 1.324490 -0.701449 0.006615 0.009678 -0.012273 0.016972 -0.000253 -0.002749 -0.005835 -0.004390 0.016990 -0.006469 -0.003022 0.009492 1.711719 1.824674 0.085192 -0.390745 1.397549 -0.078330 1.912935 0.003021 43 H -0.014386 7.919249 9.998083 0.164635 1.104226 0.86553822E+01 0.85875517E+02 1.720537 1.683862 -0.941863 2.431906 0.999623 3.298079 9.010007 0.502534 1.228451 -0.722765 -0.002349 -0.010897 0.004330 0.011959 0.001322 -0.000944 -0.004635 -0.010072 -0.010425 -0.005348 -0.003416 0.008764 1.717983 1.560127 -0.132034 0.075971 2.141645 -0.097467 1.452177 0.002205 44 H 0.230940 9.406345 10.537684 0.191380 0.818839 0.58023783E+01 0.53612596E+02 1.569490 1.502666 -1.169025 2.368553 0.996154 3.352731 9.710131 0.454250 1.459318 -0.672669 0.003580 0.014045 0.012942 0.019431 0.000355 0.003352 0.003218 0.003478 0.008268 -0.004801 -0.001226 0.006027 1.598874 1.566556 0.177822 0.274019 1.495949 0.303793 1.734119 -0.000211 45 H 2.515352 7.059097 8.331735 0.177231 1.026766 0.78871129E+01 0.77501809E+02 1.726458 1.675154 -1.026914 2.411342 0.998410 3.379369 9.604750 0.467186 1.334206 -0.698439 -0.005602 -0.008415 0.009345 0.013767 0.000002 -0.002818 -0.005386 -0.005887 0.009453 -0.006028 -0.002066 0.008094 1.737070 1.648715 0.298253 -0.246566 1.870710 -0.257572 1.691785 0.003726 46 H 3.527702 7.251086 7.107529 0.165995 0.965092 0.70583748E+01 0.67975478E+02 1.694551 1.611031 -1.160153 2.340304 0.997849 3.533403 10.192321 0.461237 1.378905 -0.687454 0.010165 -0.005221 -0.009976 0.015170 -0.001078 -0.003119 0.002594 -0.005256 -0.000906 -0.004754 -0.000388 0.005142 1.735693 1.678058 -0.222726 -0.331353 1.574045 0.331715 1.954975 0.000261 47 H 2.292741 8.252245 7.290566 0.180758 1.076587 0.82896446E+01 0.81937171E+02 1.746446 1.691288 -0.984909 2.437141 0.998943 3.263024 9.103879 0.478884 1.293989 -0.708442 -0.007231 0.013328 -0.006733 0.016591 -0.002950 0.002790 -0.005190 -0.007379 -0.005707 -0.005449 -0.003398 0.008847 1.756617 1.908245 -0.300264 0.299987 1.607920 -0.150398 1.753685 0.001593 48 H 2.313942 8.062426 12.646172 0.126015 1.060190 0.78180191E+01 0.76124551E+02 1.710454 1.625173 -0.868147 2.467623 0.998740 3.418278 9.454563 0.496529 1.266875 -0.712461 -0.022510 -0.000343 0.019614 0.029858 0.003229 -0.009008 0.000874 -0.016635 -0.005917 -0.014459 0.004464 0.009995 1.741926 1.767329 0.082782 -0.442197 1.364863 -0.120897 2.093586 0.000225 49 H 0.328616 1.749589 2.914325 0.186826 1.012304 0.77403890E+01 0.75516741E+02 1.700476 1.653445 -0.949324 2.457809 0.998894 3.251735 9.134800 0.473999 1.324488 -0.701450 0.006615 -0.009677 0.012273 0.016972 0.000253 0.002749 -0.005835 -0.004389 0.016990 -0.006469 -0.003022 0.009492 1.711724 1.824679 -0.085192 0.390747 1.397552 -0.078330 1.912941 0.003017 50 H -0.014386 2.927551 1.887417 0.164632 1.104222 0.86553476E+01 0.85875138E+02 1.720539 1.683864 -0.941861 2.431909 0.999623 3.298072 9.010003 0.502531 1.228459 -0.722764 -0.002349 0.010898 -0.004330 0.011960 -0.001322 0.000944 -0.004635 -0.010071 -0.010426 -0.005348 -0.003415 0.008763 1.717985 1.560128 0.132034 -0.075972 2.141649 -0.097467 1.452179 0.002193 51 H 0.230940 1.440455 1.347816 0.191380 0.818843 0.58024147E+01 0.53613005E+02 1.569493 1.502669 -1.169022 2.368553 0.996154 3.352739 9.710154 0.454251 1.459315 -0.672670 0.003580 -0.014045 -0.012942 0.019431 -0.000355 -0.003352 0.003218 0.003478 0.008268 -0.004801 -0.001226 0.006027 1.598878 1.566559 -0.177823 -0.274021 1.495952 0.303795 1.734123 -0.000214 52 H 2.515352 3.787703 3.553764 0.177230 1.026757 0.78870289E+01 0.77500777E+02 1.726450 1.675147 -1.026908 2.411346 0.998410 3.379350 9.604683 0.467186 1.334208 -0.698438 -0.005602 0.008415 -0.009345 0.013767 -0.000003 0.002818 -0.005386 -0.005887 0.009453 -0.006028 -0.002067 0.008094 1.737062 1.648707 -0.298251 0.246564 1.870701 -0.257571 1.691777 0.003719 53 H 3.527702 3.595714 4.777971 0.165995 0.965093 0.70583890E+01 0.67975629E+02 1.694551 1.611031 -1.160149 2.340305 0.997849 3.533402 10.192309 0.461238 1.378902 -0.687454 0.010165 0.005221 0.009976 0.015170 0.001078 0.003119 0.002594 -0.005257 -0.000905 -0.004754 -0.000388 0.005142 1.735692 1.678058 0.222726 0.331353 1.574045 0.331716 1.954975 0.000261 54 H 2.292741 2.594555 4.594934 0.180758 1.076590 0.82896659E+01 0.81937412E+02 1.746446 1.691289 -0.984910 2.437140 0.998943 3.263026 9.103878 0.478885 1.293987 -0.708443 -0.007231 -0.013328 0.006733 0.016591 0.002950 -0.002790 -0.005191 -0.007379 -0.005707 -0.005449 -0.003398 0.008847 1.756617 1.908245 0.300264 -0.299987 1.607920 -0.150398 1.753686 0.001592 55 H 2.313942 2.784374 23.010328 0.126013 1.060189 0.78180141E+01 0.76124498E+02 1.710455 1.625174 -0.868137 2.467627 0.998740 3.418276 9.454560 0.496528 1.266877 -0.712461 -0.022510 0.000344 -0.019614 0.029858 -0.003229 0.009008 0.000874 -0.016635 -0.005917 -0.014459 0.004464 0.009995 1.741927 1.767330 -0.082782 0.442198 1.364863 -0.120897 2.093588 0.000216 56 H 7.243184 9.097211 2.914325 0.186826 1.012305 0.77404004E+01 0.75516886E+02 1.700478 1.653446 -0.949324 2.457809 0.998894 3.251739 9.134816 0.473999 1.324488 -0.701450 -0.006615 0.009677 0.012273 0.016972 0.000253 -0.002749 0.005835 -0.004390 0.016990 -0.006469 -0.003022 0.009492 1.711726 1.824682 -0.085192 -0.390747 1.397553 0.078330 1.912942 0.003017 57 H 0.014386 7.919249 1.887417 0.164632 1.104227 0.86554071E+01 0.85875895E+02 1.720546 1.683870 -0.941871 2.431904 0.999623 3.298083 9.010048 0.502529 1.228460 -0.722763 0.002349 -0.010898 -0.004330 0.011960 -0.001322 -0.000944 0.004635 -0.010072 -0.010425 -0.005348 -0.003416 0.008764 1.717992 1.560135 0.132035 0.075972 2.141658 0.097468 1.452184 0.002192 58 H 7.340860 9.406345 1.347816 0.191380 0.818840 0.58023867E+01 0.53612697E+02 1.569491 1.502667 -1.169024 2.368553 0.996154 3.352734 9.710144 0.454250 1.459319 -0.672669 -0.003580 0.014045 -0.012942 0.019431 -0.000355 0.003352 -0.003218 0.003479 0.008268 -0.004801 -0.001226 0.006027 1.598876 1.566557 -0.177823 0.274020 1.495950 -0.303794 1.734121 -0.000215 59 H 5.056448 7.059097 3.553764 0.177230 1.026760 0.78870558E+01 0.77501110E+02 1.726452 1.675149 -1.026909 2.411345 0.998410 3.379357 9.604708 0.467186 1.334208 -0.698438 0.005602 -0.008415 -0.009345 0.013767 -0.000002 -0.002818 0.005386 -0.005887 0.009454 -0.006028 -0.002066 0.008094 1.737065 1.648710 -0.298252 -0.246565 1.870704 0.257571 1.691780 0.003719 60 H 4.044098 7.251086 4.777971 0.165996 0.965092 0.70583833E+01 0.67975590E+02 1.694552 1.611032 -1.160156 2.340302 0.997849 3.533405 10.192333 0.461237 1.378905 -0.687453 -0.010165 -0.005221 0.009976 0.015170 0.001078 -0.003119 -0.002594 -0.005256 -0.000905 -0.004754 -0.000388 0.005142 1.735694 1.678059 0.222726 -0.331353 1.574046 -0.331716 1.954977 0.000260 61 H 5.279059 8.252245 4.594934 0.180759 1.076590 0.82896683E+01 0.81937457E+02 1.746448 1.691290 -0.984911 2.437140 0.998943 3.263028 9.103891 0.478884 1.293988 -0.708443 0.007231 0.013328 0.006733 0.016591 0.002949 0.002790 0.005190 -0.007379 -0.005707 -0.005448 -0.003398 0.008847 1.756618 1.908246 0.300264 0.299987 1.607921 0.150398 1.753687 0.001591 62 H 5.257858 8.062426 23.010328 0.126013 1.060190 0.78180188E+01 0.76124563E+02 1.710457 1.625175 -0.868139 2.467626 0.998740 3.418278 9.454570 0.496527 1.266878 -0.712460 0.022510 -0.000344 -0.019613 0.029858 -0.003229 -0.009008 -0.000874 -0.016635 -0.005917 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0.706626 0.358938 -1.139089 -0.009037 0.068276 -0.053812 0.087401 -0.032922 0.056000 0.017876 -0.083046 0.078425 -0.094653 0.039795 0.054858 10.402740 8.280847 -2.989916 1.701488 13.288112 -5.591288 9.639260 0.023554 137 O 5.532714 10.114641 10.321844 -0.507768 38.394809 0.55351068E+03 0.13405447E+05 9.106359 7.322861 -0.033983 2.064495 0.996425 26.683064 70.436599 0.696120 0.363301 -1.135423 0.059215 -0.042944 -0.026390 0.077763 -0.016212 -0.047078 -0.027064 -0.109542 0.076022 -0.092048 0.027629 0.064419 10.478972 11.201764 -4.503540 -2.537075 11.424467 4.001513 8.810685 0.031233 138 O 3.209686 9.591825 9.171565 -0.555149 37.987231 0.54757874E+03 0.13223422E+05 9.026461 7.239649 0.031556 2.073690 0.996114 27.292042 71.892196 0.706625 0.358938 -1.139089 0.009037 -0.068276 -0.053812 0.087401 -0.032922 -0.056000 -0.017876 -0.083046 0.078424 -0.094653 0.039795 0.054858 10.402744 8.280852 -2.989918 -1.701489 13.288115 5.591290 9.639266 0.023553 139 O 5.532714 0.732159 1.563656 -0.507769 38.394765 0.55351011E+03 0.13405428E+05 9.106351 7.322855 -0.033980 2.064496 0.996425 26.683045 70.436521 0.696120 0.363301 -1.135423 0.059213 0.042943 0.026389 0.077760 0.016212 0.047079 -0.027066 -0.109545 0.076023 -0.092051 0.027629 0.064422 10.478962 11.201756 4.503538 2.537071 11.424457 4.001505 8.810672 0.031218 140 O 3.209686 1.254975 2.713935 -0.555149 37.987205 0.54757846E+03 0.13223412E+05 9.026454 7.239645 0.031561 2.073692 0.996114 27.292034 71.892148 0.706626 0.358938 -1.139089 0.009037 0.068274 0.053811 0.087399 0.032922 0.056001 -0.017877 -0.083049 0.078428 -0.094655 0.039796 0.054859 10.402735 8.280843 2.989914 1.701487 13.288108 5.591285 9.639255 0.023540 141 O 2.039086 10.114641 1.563656 -0.507770 38.395019 0.55351416E+03 0.13405554E+05 9.106396 7.322887 -0.033994 2.064490 0.996425 26.683145 70.436914 0.696118 0.363302 -1.135423 -0.059215 -0.042946 0.026392 0.077765 0.016213 -0.047076 0.027061 -0.109539 0.076017 -0.092046 0.027631 0.064415 10.479017 11.201818 4.503564 -2.537089 11.424513 -4.001532 8.810721 0.031234 142 O 4.362114 9.591825 2.713935 -0.555149 37.987383 0.54758123E+03 0.13223498E+05 9.026486 7.239667 0.031547 2.073686 0.996114 27.292104 71.892426 0.706624 0.358938 -1.139089 -0.009039 -0.068278 0.053812 0.087403 0.032922 -0.055999 0.017873 -0.083044 0.078419 -0.094650 0.039795 0.054856 10.402774 8.280876 2.989925 -1.701493 13.288152 -5.591309 9.639294 0.023554 143 O 3.313420 9.784898 11.885500 -0.706145 51.886825 0.90142167E+03 0.24701944E+05 11.201442 9.329508 -0.603756 1.828697 0.995431 31.151525 87.931369 0.617280 0.362093 -1.134546 -0.081283 -0.197010 0.000001 0.213119 0.053943 -0.000000 0.000000 -0.193658 -0.304340 -0.101447 -0.060118 0.161564 12.551984 7.999228 2.590494 0.000001 15.002937 -0.000008 14.653787 0.001746 144 O 4.258380 1.061902 11.885500 -0.706145 51.886803 0.90142090E+03 0.24701917E+05 11.201437 9.329503 -0.603757 1.828697 0.995431 31.151511 87.931305 0.617280 0.362093 -1.134546 0.081283 0.197009 0.000001 0.213119 0.053943 0.000000 -0.000000 -0.193658 -0.304340 -0.101447 -0.060117 0.161564 12.551979 7.999221 2.590491 0.000003 15.002943 -0.000002 14.653775 0.001746 145 O 4.258380 9.784898 0.000000 -0.706146 51.886881 0.90142306E+03 0.24701990E+05 11.201444 9.329511 -0.603755 1.828697 0.995431 31.151548 87.931417 0.617280 0.362093 -1.134546 0.081283 -0.197009 -0.000000 0.213119 -0.053942 -0.000000 -0.000000 -0.193659 -0.304339 -0.101446 -0.060118 0.161564 12.551986 7.999229 -2.590493 -0.000003 15.002936 -0.000001 14.653793 0.001741 146 O 3.313420 1.061902 0.000000 -0.706146 51.886825 0.90142162E+03 0.24701939E+05 11.201435 9.329503 -0.603755 1.828697 0.995431 31.151522 87.931308 0.617281 0.362093 -1.134546 -0.081282 0.197010 -0.000000 0.213119 -0.053942 0.000000 0.000000 -0.193658 -0.304339 -0.101446 -0.060117 0.161564 12.551976 7.999221 -2.590489 -0.000001 15.002931 -0.000006 14.653776 0.001742 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 1.969024 The total net atomic charge of the unit cell is -0.000001 Accuracy of reproducing the electrostatic potential in the unit cell: The inner radius (bohr) = 5.0000 The outer radius (bohr) = 12.0000 Valid grid points have density less than (e/(bohr^3)) = 0.0001 The number of valid grid points were= 17258 The rms potential error without charges in kcal/mol is= 6.45244 The rms potential error with partial charges in kcal/mol is= 2.93471 The RRMSE value at monopole order= 0.45482 The rms potential error with partial charges and cloud penetration in kcal/mol is= 2.92340 The RRMSE value at monopole order with cloud penetration is= 0.45307 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.92580 The RRMSE value at dipole order= 0.14348 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.92489 The RRMSE value at dipole order with cloud penetration= 0.14334 ****************************************************** 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.