96 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 11.479900 0.000000 0.000000 }, { -5.739950 9.941885 0.000000 }, { 0.000000 0.000000 14.735000 }] Mg 8.142636 1.926837 11.051250 1.369017 Mg 3.337264 1.926837 6.139632 1.368897 Mg 5.739950 6.088410 1.227868 1.368839 Mg -2.402628 8.015148 3.683750 1.369015 Mg 2.402686 8.015048 13.507132 1.368896 Mg 0.000057 3.853574 8.595368 1.368897 H 7.045789 3.603933 14.521343 0.094813 H 5.338154 2.038086 9.609725 0.094843 H 4.835908 4.299865 4.697960 0.094835 H -1.305839 6.337952 7.153843 0.094814 H 0.401796 7.903799 2.242225 0.094842 H 0.904042 5.642020 12.065460 0.094835 H 1.305839 6.337952 10.037040 0.094835 H -0.401797 7.903799 0.213658 0.094815 H -0.904042 5.642020 5.125275 0.094843 H 4.434111 3.603933 2.669540 0.094835 H 6.141746 2.038086 7.581157 0.094814 H 6.643992 4.299865 12.492775 0.094843 H 5.739950 0.129245 1.227868 0.125774 H 2.981904 4.906320 11.051250 0.125724 H 8.497996 4.906320 6.139632 0.125776 H 0.000000 9.812640 8.595368 0.125775 H 2.758046 5.035565 3.683750 0.125725 H -2.758046 5.035565 13.507132 0.125775 C 7.240258 1.018049 13.936952 0.659883 C 6.482126 1.752953 0.282912 -0.069011 C 6.488841 3.133583 0.364544 0.078264 C 3.001477 3.162613 9.025335 0.659889 C 4.016989 3.451723 10.106294 -0.069103 C 5.209292 2.755592 10.187926 0.078355 C 6.978115 5.761223 4.113570 0.659714 C 6.720735 4.737209 5.194530 -0.069111 C 5.521717 4.052710 5.276161 0.078294 C -1.500308 8.923836 6.569452 0.659881 C -0.742176 8.188932 7.650412 -0.069011 C -0.748891 6.808302 7.732044 0.078274 C 2.738473 6.779272 1.657835 0.659892 C 1.722961 6.490162 2.738794 -0.069100 C 0.530658 7.186293 2.820426 0.078349 C -1.238165 4.180662 11.481070 0.659710 C -0.980785 5.204676 12.562030 -0.069116 C 0.218233 5.889175 12.643661 0.078296 C 1.500308 8.923836 10.621430 0.659715 C 0.742176 8.188932 9.540470 -0.069112 C 0.748891 6.808302 9.458839 0.078292 C -2.738473 6.779272 0.798048 0.659878 C -1.722961 6.490162 14.452088 -0.069011 C -0.530658 7.186293 14.370456 0.078277 C 1.238165 4.180662 5.709665 0.659889 C 0.980785 5.204676 4.628706 -0.069103 C -0.218233 5.889175 4.547074 0.078354 C 4.239642 1.018049 3.253930 0.659710 C 4.997774 1.752953 2.172970 -0.069119 C 4.991059 3.133583 2.091339 0.078288 C 8.478423 3.162613 8.165548 0.659881 C 7.462911 3.451723 7.084588 -0.069011 C 6.270608 2.755592 7.002956 0.078274 C 4.501785 5.761223 13.077165 0.659899 C 4.759165 4.737209 11.996206 -0.069101 C 5.958183 4.052710 11.914574 0.078351 C 5.739950 1.060203 1.227868 -0.062228 C 3.788137 4.440841 11.051250 -0.062156 C 7.691763 4.440841 6.139632 -0.062224 C -0.000000 8.881682 8.595368 -0.062224 C 1.951813 5.501044 3.683750 -0.062154 C -1.951813 5.501044 13.507132 -0.062224 N 5.739950 3.834983 1.227868 -0.293946 N 6.191167 3.053451 11.051250 -0.294168 N 5.288733 3.053451 6.139632 -0.293991 N 0.000000 6.106902 8.595368 -0.293991 N -0.451217 6.888434 3.683750 -0.294169 N 0.451217 6.888434 13.507132 -0.293988 O 7.882846 1.710501 13.115034 -0.680605 O 1.403992 9.719187 13.952277 -0.652583 O 3.279865 2.259890 8.203417 -0.680581 O 1.975117 3.866399 9.040659 -0.652550 O 6.057140 5.971494 3.291652 -0.680456 O -3.379109 6.298184 4.128894 -0.652563 O -2.142896 8.231384 5.747534 -0.680600 O 4.335958 0.222698 6.584777 -0.652583 O 2.460085 7.681995 0.835917 -0.680586 O 3.764833 6.075486 1.673159 -0.652547 O -0.317190 3.970391 10.659152 -0.680468 O 9.119059 3.643701 11.496394 -0.652543 O 2.142896 8.231384 11.443348 -0.680473 O 7.143942 0.222698 10.606106 -0.652561 O -2.460085 7.681995 1.619966 -0.680602 O 7.715067 6.075486 0.782723 -0.652555 O 0.317190 3.970391 6.531583 -0.680582 O 2.360841 3.643701 5.694341 -0.652549 O 3.597054 1.710501 4.075848 -0.680470 O -1.403992 9.719187 3.238606 -0.652544 O 8.200035 2.259890 8.987466 -0.680601 O -1.975117 3.866399 8.150223 -0.652583 O 5.422760 5.971494 13.899083 -0.680586 O 3.379109 6.298184 13.061841 -0.652550 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 Mg 8.142636 1.926837 11.051250 1.369017 40.320107 0.58087951E+03 0.14811965E+05 13.240614 10.501358 -1.077778 1.740007 0.998941 21.043415 64.837087 0.337399 0.711928 -0.922538 0.075787 -0.043782 0.000002 0.087525 -0.055031 0.024221 0.041949 0.063511 -0.060938 -0.088029 0.014337 0.073692 16.223770 13.051791 5.399695 -1.146052 19.285990 -1.985052 16.333527 0.000009 2 Mg 3.337264 1.926837 6.139632 1.368897 40.315670 0.58081884E+03 0.14809738E+05 13.238371 10.499821 -1.076592 1.740332 0.998932 21.044010 64.833234 0.337478 0.711794 -0.922599 -0.075838 -0.043815 -0.000006 0.087585 0.055074 0.024228 -0.041932 0.063553 -0.061010 -0.088051 0.014299 0.073752 16.220702 13.049319 -5.398384 -1.145450 19.282078 1.984101 16.330709 0.000009 3 Mg 5.739950 6.088410 1.227868 1.368839 40.304103 0.58062967E+03 0.14803421E+05 13.234813 10.497276 -1.075349 1.740725 0.998922 21.042272 64.820498 0.337565 0.711681 -0.922654 -0.000009 0.087614 -0.000013 0.087614 0.000002 -0.048436 0.000020 -0.127279 -0.061061 -0.088095 0.014278 0.073817 16.216003 22.392444 0.000034 2.290067 9.929388 0.000034 16.326177 0.000009 4 Mg -2.402628 8.015148 3.683750 1.369015 40.320434 0.58088536E+03 0.14812154E+05 13.240687 10.501414 -1.077787 1.740003 0.998941 21.043505 64.837486 0.337398 0.711929 -0.922537 -0.075809 0.043742 -0.000002 0.087523 -0.055016 -0.024220 -0.041951 0.063558 -0.060933 -0.088030 0.014340 0.073690 16.223845 13.051208 5.399344 1.146053 19.286696 1.985018 16.333631 0.000009 5 Mg 2.402686 8.015048 13.507132 1.368896 40.315855 0.58082174E+03 0.14809833E+05 13.238415 10.499852 -1.076597 1.740329 0.998932 21.044058 64.833466 0.337477 0.711795 -0.922599 0.075836 0.043815 -0.000007 0.087584 0.055074 -0.024230 0.041931 0.063548 -0.061012 -0.088049 0.014299 0.073751 16.220739 13.049311 -5.398348 1.145424 19.282085 -1.984055 16.330820 0.000009 6 Mg 0.000057 3.853574 8.595368 1.368897 40.315620 0.58081842E+03 0.14809724E+05 13.238359 10.499817 -1.076592 1.740332 0.998932 21.044002 64.833198 0.337478 0.711794 -0.922599 -0.000026 -0.087585 0.000006 0.087585 0.000018 0.048429 -0.000017 -0.127168 -0.061010 -0.088051 0.014299 0.073752 16.220678 22.398989 -0.000317 -2.290997 9.932366 -0.000056 16.330680 0.000009 7 H 7.045789 3.603933 14.521343 0.094813 1.129487 0.79589031E+01 0.79124809E+02 1.875751 1.708456 -1.315225 2.250529 0.993738 3.895218 11.482816 0.447982 1.375263 -0.686682 0.030578 0.021369 -0.026539 0.045781 0.005300 -0.008554 -0.006676 0.004746 -0.003118 -0.008940 -0.005139 0.014079 1.977605 1.869279 0.381401 -0.434951 1.974386 -0.389600 2.089150 -0.000003 8 H 5.338154 2.038086 9.609725 0.094843 1.129368 0.79578349E+01 0.79111366E+02 1.875610 1.708336 -1.315085 2.250607 0.993741 3.894899 11.481591 0.448001 1.375254 -0.686685 0.003227 -0.037148 -0.026526 0.045760 -0.000585 -0.001503 0.010752 -0.011573 -0.003128 -0.008946 -0.005143 0.014089 1.977450 1.617683 -0.236182 -0.119918 2.225677 0.571427 2.088990 -0.000003 9 H 4.835908 4.299865 4.697960 0.094835 1.129370 0.79580718E+01 0.79116297E+02 1.875809 1.708512 -1.315967 2.250262 0.993724 3.895261 11.483787 0.447908 1.375496 -0.686637 -0.033797 0.015799 -0.026523 0.045775 -0.004697 0.010060 -0.004085 0.006800 -0.003109 -0.008944 -0.005137 0.014080 1.977668 2.278481 -0.145166 0.554896 1.565292 -0.181848 2.089233 -0.000003 10 H -1.305839 6.337952 7.153843 0.094814 1.129478 0.79588348E+01 0.79123980E+02 1.875743 1.708451 -1.315225 2.250530 0.993738 3.895204 11.482773 0.447982 1.375266 -0.686681 -0.030578 -0.021370 -0.026539 0.045782 0.005301 0.008554 0.006676 0.004746 -0.003117 -0.008940 -0.005140 0.014079 1.977594 1.869270 0.381395 0.434947 1.974374 0.389592 2.089137 -0.000003 11 H 0.401796 7.903799 2.242225 0.094842 1.129373 0.79578850E+01 0.79111994E+02 1.875615 1.708341 -1.315095 2.250602 0.993740 3.894916 11.481653 0.448000 1.375254 -0.686685 -0.003227 0.037147 -0.026527 0.045760 -0.000584 0.001503 -0.010752 -0.011573 -0.003128 -0.008947 -0.005143 0.014090 1.977454 1.617687 -0.236183 0.119918 2.225679 -0.571428 2.088997 -0.000003 12 H 0.904042 5.642020 12.065460 0.094835 1.129373 0.79580954E+01 0.79116593E+02 1.875812 1.708514 -1.315970 2.250260 0.993724 3.895267 11.483810 0.447908 1.375495 -0.686637 0.033798 -0.015799 -0.026523 0.045775 -0.004697 -0.010060 0.004085 0.006800 -0.003109 -0.008944 -0.005137 0.014080 1.977672 2.278485 -0.145166 -0.554898 1.565293 0.181849 2.089238 -0.000003 13 H 1.305839 6.337952 10.037040 0.094835 1.129375 0.79581206E+01 0.79116909E+02 1.875815 1.708517 -1.315971 2.250259 0.993724 3.895274 11.483837 0.447907 1.375495 -0.686637 0.030581 -0.021370 0.026523 0.045775 -0.005293 0.008568 -0.006670 0.004736 -0.003109 -0.008944 -0.005137 0.014080 1.977674 1.869313 -0.381404 0.434936 1.974470 -0.389631 2.089241 -0.000003 14 H -0.401797 7.903799 0.213658 0.094815 1.129477 0.79588285E+01 0.79123901E+02 1.875742 1.708450 -1.315225 2.250531 0.993738 3.895201 11.482763 0.447982 1.375266 -0.686681 0.003218 0.037166 0.026539 0.045782 0.000595 0.001504 0.010746 -0.011554 -0.003117 -0.008940 -0.005140 0.014079 1.977594 1.617799 0.236208 0.119924 2.225843 0.571474 2.089140 -0.000003 15 H -0.904042 5.642020 5.125275 0.094843 1.129367 0.79578247E+01 0.79111246E+02 1.875609 1.708336 -1.315084 2.250608 0.993741 3.894898 11.481590 0.448001 1.375255 -0.686684 -0.033785 -0.015779 0.026526 0.045760 0.004719 -0.010062 -0.004075 0.006799 -0.003128 -0.008946 -0.005143 0.014089 1.977449 2.278215 0.145178 -0.554829 1.565142 -0.181862 2.088990 -0.000003 16 H 4.434111 3.603933 2.669540 0.094835 1.129367 0.79580337E+01 0.79115802E+02 1.875806 1.708506 -1.315954 2.250268 0.993724 3.895248 11.483730 0.447909 1.375494 -0.686638 -0.030581 0.021370 0.026522 0.045775 -0.005293 -0.008568 0.006669 0.004734 -0.003110 -0.008943 -0.005137 0.014080 1.977666 1.869306 -0.381405 -0.434934 1.974462 0.389632 2.089231 -0.000003 17 H 6.141746 2.038086 7.581157 0.094814 1.129477 0.79588301E+01 0.79123914E+02 1.875742 1.708450 -1.315224 2.250531 0.993738 3.895202 11.482762 0.447983 1.375265 -0.686682 -0.003217 -0.037166 0.026539 0.045782 0.000595 -0.001504 -0.010746 -0.011554 -0.003117 -0.008940 -0.005140 0.014079 1.977593 1.617800 0.236209 -0.119924 2.225843 -0.571471 2.089136 -0.000003 18 H 6.643992 4.299865 12.492775 0.094843 1.129369 0.79578468E+01 0.79111512E+02 1.875610 1.708337 -1.315088 2.250605 0.993740 3.894905 11.481610 0.448001 1.375254 -0.686685 0.033783 0.015779 0.026527 0.045760 0.004719 0.010063 0.004075 0.006798 -0.003128 -0.008946 -0.005143 0.014089 1.977450 2.278218 0.145174 0.554828 1.565141 0.181859 2.088990 -0.000003 19 H 5.739950 0.129245 1.227868 0.125774 0.968411 0.65956217E+01 0.62463959E+02 1.686756 1.550526 -1.226137 2.310997 0.994988 3.591716 10.280966 0.473150 1.366890 -0.688819 0.000002 -0.039411 -0.000013 0.039411 0.000001 0.004872 -0.000023 -0.014680 -0.019307 -0.010286 -0.000272 0.010558 1.770640 1.326465 0.000019 -0.107710 2.520149 -0.000003 1.465305 -0.000004 20 H 2.981904 4.906320 11.051250 0.125724 0.968660 0.65974837E+01 0.62485040E+02 1.686921 1.550646 -1.226056 2.310978 0.994981 3.592076 10.281763 0.473184 1.366715 -0.688852 -0.034154 0.019719 -0.000000 0.039437 -0.006351 -0.002437 -0.004220 0.007334 -0.019304 -0.010285 -0.000267 0.010551 1.770832 2.222036 -0.517003 0.053864 1.625052 0.093296 1.465407 -0.000004 21 H 8.497996 4.906320 6.139632 0.125776 0.968403 0.65955529E+01 0.62463133E+02 1.686747 1.550517 -1.226130 2.311002 0.994988 3.591693 10.280880 0.473152 1.366889 -0.688819 0.034132 0.019704 0.000013 0.039412 0.006357 -0.002456 0.004207 0.007337 -0.019306 -0.010285 -0.000272 0.010557 1.770631 2.221702 0.516888 0.053852 1.624894 -0.093279 1.465296 -0.000004 22 H 0.000000 9.812640 8.595368 0.125775 0.968404 0.65955575E+01 0.62463186E+02 1.686748 1.550518 -1.226130 2.311002 0.994988 3.591694 10.280883 0.473151 1.366889 -0.688819 -0.000002 0.039412 -0.000013 0.039412 0.000001 -0.004871 0.000023 -0.014679 -0.019306 -0.010285 -0.000272 0.010557 1.770632 1.326459 0.000018 0.107708 2.520140 0.000002 1.465297 -0.000004 23 H 2.758046 5.035565 3.683750 0.125725 0.968653 0.65974258E+01 0.62484342E+02 1.686913 1.550638 -1.226045 2.310984 0.994981 3.592057 10.281690 0.473186 1.366714 -0.688852 0.034154 -0.019718 -0.000000 0.039437 -0.006351 0.002436 0.004220 0.007334 -0.019303 -0.010284 -0.000267 0.010551 1.770822 2.222021 -0.517000 -0.053862 1.625046 -0.093296 1.465400 -0.000004 24 H -2.758046 5.035565 13.507132 0.125775 0.968408 0.65955890E+01 0.62463570E+02 1.686753 1.550522 -1.226135 2.310999 0.994988 3.591705 10.280927 0.473150 1.366890 -0.688819 -0.034132 -0.019704 0.000013 0.039411 0.006357 0.002456 -0.004208 0.007338 -0.019307 -0.010286 -0.000272 0.010558 1.770638 2.221710 0.516890 -0.053852 1.624901 0.093281 1.465301 -0.000004 25 C 7.240258 1.018049 13.936952 0.659883 24.562452 0.23391632E+03 0.47656570E+04 7.792939 5.440860 -0.163633 2.010734 0.998968 21.690129 60.319479 0.633487 0.474576 -1.017946 0.022866 -0.031945 -0.044753 0.059550 0.018817 0.090982 -0.013700 0.106299 -0.030609 -0.086002 -0.035582 0.121584 9.494486 5.897258 -0.165724 -3.126433 13.040065 -0.209743 9.546134 -0.000017 26 C 6.482126 1.752953 0.282912 -0.069011 37.194940 0.42977021E+03 0.99597873E+04 9.519630 6.791276 0.223787 2.078410 0.999400 26.902448 73.959901 0.656742 0.402437 -1.085723 -0.021120 0.000809 0.025298 0.032965 0.010946 0.015524 -0.014592 0.009784 -0.029198 -0.029457 0.010495 0.018962 11.507060 7.678780 -0.970015 -5.009989 14.159339 1.731204 12.683062 -0.000099 27 C 6.488841 3.133583 0.364544 0.078264 28.868674 0.35371842E+03 0.79512538E+04 8.370848 6.407513 -0.124328 1.966973 0.999323 26.934562 77.398142 0.626002 0.435264 -1.045434 -0.026528 0.012914 0.043884 0.052880 0.014267 0.043150 -0.016027 0.116746 0.077183 -0.077877 -0.002020 0.079897 9.579296 6.794834 -0.220707 -3.333121 12.503629 0.781826 9.439425 0.000104 28 C 3.001477 3.162613 9.025335 0.659889 24.563630 0.23392782E+03 0.47659604E+04 7.793231 5.441035 -0.163568 2.010741 0.998962 21.690683 60.321896 0.633469 0.474583 -1.017940 -0.039053 -0.003886 -0.044759 0.059529 0.036620 -0.057374 -0.071910 -0.085765 -0.030753 -0.086028 -0.035542 0.121570 9.494855 11.398489 -3.010209 1.381642 7.539685 2.812534 9.546392 -0.000017 29 C 4.016989 3.451723 10.106294 -0.069103 37.196095 0.42978612E+03 0.99602199E+04 9.519737 6.791338 0.223204 2.078234 0.999399 26.902921 73.960748 0.656750 0.402429 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7.882846 1.710501 13.115034 -0.680605 42.763566 0.58730174E+03 0.14440631E+05 9.696619 7.442752 0.242746 2.087876 0.998187 29.595873 78.799249 0.704278 0.353702 -1.142693 -0.016757 0.006964 0.078306 0.080381 0.054111 0.036023 -0.052059 0.067161 -0.049906 -0.101993 0.029338 0.072655 11.586880 8.205308 2.934296 -4.289573 11.549040 -5.401689 15.006292 0.000001 74 O 1.403992 9.719187 13.952277 -0.652583 49.237687 0.61288786E+03 0.15213865E+05 10.752357 7.646210 0.181158 2.094536 0.995240 28.787306 76.725152 0.689771 0.357720 -1.140773 -0.058169 0.060809 0.013021 0.085152 0.021796 0.082730 -0.027162 0.009221 -0.052083 -0.098046 0.015938 0.082108 13.683713 6.688347 -1.720045 -0.798020 26.388795 0.460133 7.973996 0.000001 75 O 3.279865 2.259890 8.203417 -0.680581 42.760058 0.58724635E+03 0.14438921E+05 9.696075 7.442412 0.242845 2.087920 0.998187 29.594694 78.795028 0.704293 0.353703 -1.142692 0.014426 0.011030 0.078237 0.080317 0.002018 -0.063076 -0.005142 -0.127352 -0.049915 -0.101989 0.029316 0.072674 11.586131 8.171454 -2.914793 -2.533035 11.581663 6.415198 15.005277 0.000001 76 O 1.975117 3.866399 9.040659 -0.652550 49.237653 0.61287283E+03 0.15213432E+05 10.752431 7.646170 0.180739 2.094426 0.995232 28.786868 76.724373 0.689764 0.357725 -1.140767 0.081745 0.019951 0.013036 0.085148 -0.006903 -0.064880 -0.058073 -0.042279 -0.052283 -0.098053 0.015961 0.082092 13.683887 22.953893 -7.670612 0.797680 10.123847 0.460991 7.973921 0.000001 77 O 6.057140 5.971494 3.291652 -0.680456 42.758805 0.58722210E+03 0.14438186E+05 9.695944 7.442329 0.242335 2.087772 0.998189 29.593868 78.792647 0.704286 0.353709 -1.142686 0.002437 -0.017994 0.078325 0.080402 -0.056142 0.027189 0.057232 0.060298 -0.049593 -0.102077 0.029459 0.072618 11.585966 13.253497 -0.019298 6.822033 6.499699 -1.014049 15.004703 0.000001 78 O -3.379109 6.298184 4.128894 -0.652563 49.235053 0.61283831E+03 0.15212323E+05 10.751989 7.645871 0.181257 2.094596 0.995237 28.786330 76.721684 0.689790 0.357717 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0.14439174E+05 9.696160 7.442472 0.242850 2.087919 0.998187 29.594838 78.795652 0.704289 0.353704 -1.142691 -0.014428 -0.011033 0.078237 0.080318 0.002013 0.063075 0.005141 -0.127360 -0.049908 -0.101991 0.029316 0.072675 11.586226 8.171455 -2.914748 2.533008 11.581722 -6.415268 15.005502 0.000001 82 O 3.764833 6.075486 1.673159 -0.652547 49.237951 0.61289038E+03 0.15213981E+05 10.752495 7.646335 0.180671 2.094396 0.995231 28.787178 76.725564 0.689749 0.357730 -1.140762 -0.081720 -0.019963 0.013030 0.085126 -0.006908 0.064882 0.058072 -0.042262 -0.052298 -0.098057 0.015970 0.082087 13.683823 22.953485 -7.670427 -0.797563 10.123910 -0.461072 7.974074 0.000001 83 O -0.317190 3.970391 10.659152 -0.680468 42.758754 0.58721840E+03 0.14438062E+05 9.695901 7.442253 0.242317 2.087767 0.998188 29.593912 78.792494 0.704298 0.353704 -1.142691 -0.002439 0.017990 0.078361 0.080436 -0.056145 -0.027180 -0.057237 0.060279 -0.049733 -0.102077 0.029435 0.072643 11.585986 13.253565 -0.019205 -6.822189 6.499628 1.013885 15.004764 0.000001 84 O 9.119059 3.643701 11.496394 -0.652543 49.234234 0.61281275E+03 0.15211543E+05 10.751908 7.645730 0.181072 2.094555 0.995237 28.785719 76.719917 0.689794 0.357718 -1.140773 0.023599 0.080821 0.013078 0.085205 -0.014869 0.017934 -0.085230 0.033084 -0.052064 -0.098037 0.015884 0.082153 13.683317 19.973679 9.390578 -0.000384 13.102809 0.921127 7.973463 0.000001 85 O 2.142896 8.231384 11.443348 -0.680473 42.759215 0.58722540E+03 0.14438281E+05 9.695977 7.442304 0.242328 2.087769 0.998188 29.594035 78.793015 0.704294 0.353705 -1.142690 -0.016801 -0.006876 -0.078362 0.080437 -0.054175 -0.035977 -0.052157 0.067097 -0.049734 -0.102075 0.029435 0.072640 11.586071 8.204824 -2.934156 4.289209 11.548459 -5.401262 15.004930 0.000001 86 O 7.143942 0.222698 10.606106 -0.652561 49.234924 0.61283567E+03 0.15212239E+05 10.751972 7.645856 0.181245 2.094593 0.995236 28.786264 76.721431 0.689791 0.357717 -1.140776 -0.058204 -0.060852 -0.013083 0.085216 -0.021788 -0.082797 -0.027101 0.009238 -0.052018 -0.098065 0.015884 0.082181 13.683318 6.688088 1.719960 0.797895 26.388284 0.460066 7.973581 0.000001 87 O -2.460085 7.681995 1.619966 -0.680602 42.763403 0.58730040E+03 0.14440589E+05 9.696591 7.442743 0.242728 2.087869 0.998187 29.595858 78.799184 0.704279 0.353702 -1.142693 0.014416 -0.011028 -0.078305 0.080381 -0.002025 0.063098 -0.005168 -0.127317 -0.049899 -0.101999 0.029339 0.072660 11.586828 8.171885 2.914973 2.533170 11.582328 6.415679 15.006271 0.000001 88 O 7.715067 6.075486 0.782723 -0.652555 49.236086 0.61286551E+03 0.15213181E+05 10.752164 7.646127 0.181042 2.094509 0.995237 28.786742 76.723474 0.689767 0.357725 -1.140768 0.081708 -0.019974 -0.013007 0.085114 0.006904 0.064863 -0.058059 -0.042286 -0.052144 -0.098020 0.015942 0.082078 13.683402 22.952716 7.670189 -0.797508 10.123612 0.461040 7.973877 0.000001 89 O 0.317190 3.970391 6.531583 -0.680582 42.760071 0.58724675E+03 0.14438933E+05 9.696077 7.442414 0.242845 2.087919 0.998187 29.594702 78.795058 0.704293 0.353703 -1.142692 0.002339 0.018009 -0.078237 0.080317 0.056154 -0.027085 0.057196 0.060181 -0.049915 -0.101989 0.029316 0.072674 11.586132 13.253389 0.019268 -6.822241 6.499724 -1.013928 15.005284 0.000001 90 O 2.360841 3.643701 5.694341 -0.652549 49.237666 0.61287246E+03 0.15213420E+05 10.752434 7.646167 0.180740 2.094426 0.995232 28.786867 76.724368 0.689764 0.357725 -1.140767 -0.023595 0.080768 -0.013037 0.085148 0.014856 0.017853 0.085224 0.033095 -0.052282 -0.098054 0.015961 0.082092 13.683900 19.974318 -9.390897 -0.000384 13.103457 -0.921308 7.973924 0.000001 91 O 3.597054 1.710501 4.075848 -0.680470 42.758959 0.58722103E+03 0.14438145E+05 9.695940 7.442274 0.242308 2.087764 0.998188 29.593955 78.792687 0.704296 0.353705 -1.142691 0.016800 0.006884 -0.078362 0.080437 -0.054175 0.035979 0.052157 0.067106 -0.049733 -0.102077 0.029434 0.072643 11.586045 8.204786 -2.934172 -4.289175 11.548502 5.401292 15.004846 0.000001 92 O -1.403992 9.719187 3.238606 -0.652544 49.234333 0.61281472E+03 0.15211605E+05 10.751919 7.645743 0.181077 2.094556 0.995237 28.785751 76.720046 0.689793 0.357719 -1.140773 0.058195 0.060848 -0.013078 0.085207 -0.021761 0.082778 0.027084 0.009211 -0.052062 -0.098037 0.015885 0.082153 13.683311 6.688049 1.720107 -0.797918 26.388409 -0.460236 7.973476 0.000001 93 O 8.200035 2.259890 8.987466 -0.680601 42.762655 0.58729203E+03 0.14440331E+05 9.696467 7.442687 0.242827 2.087907 0.998189 29.595672 78.798537 0.704282 0.353701 -1.142693 -0.014414 0.011019 -0.078308 0.080382 -0.002024 -0.063099 0.005164 -0.127307 -0.049895 -0.101996 0.029342 0.072654 11.586622 8.171740 2.914859 -2.533029 11.582041 -6.415412 15.006085 0.000001 94 O -1.975117 3.866399 8.150223 -0.652583 49.237495 0.61288631E+03 0.15213814E+05 10.752319 7.646192 0.181170 2.094539 0.995240 28.787304 76.725067 0.689773 0.357719 -1.140774 -0.081745 0.019973 -0.013025 0.085152 0.006905 -0.064888 0.058067 -0.042364 -0.052091 -0.098048 0.015938 0.082109 13.683660 22.953230 7.670462 0.797489 10.123784 -0.461036 7.973965 0.000001 95 O 5.422760 5.971494 13.899083 -0.680586 42.761092 0.58726291E+03 0.14439437E+05 9.696259 7.442559 0.242760 2.087890 0.998186 29.595005 78.796288 0.704280 0.353707 -1.142689 -0.002338 -0.018015 -0.078213 0.080295 0.056149 0.027084 -0.057196 0.060187 -0.049866 -0.101987 0.029324 0.072663 11.586347 13.253799 0.019310 6.822403 6.499881 1.014053 15.005360 0.000001 96 O 3.379109 6.298184 13.061841 -0.652550 49.237733 0.61287331E+03 0.15213447E+05 10.752448 7.646175 0.180749 2.094430 0.995232 28.786864 76.724391 0.689763 0.357725 -1.140767 0.023595 -0.080768 -0.013035 0.085148 0.014854 -0.017852 -0.085225 0.033098 -0.052279 -0.098055 0.015963 0.082091 13.683902 19.974353 -9.390880 0.000326 13.103433 0.921347 7.973921 0.000001 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000000 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= 133926 The rms potential error without charges in kcal/mol is= 4.20255 The rms potential error with partial charges in kcal/mol is= 1.94432 The RRMSE value at monopole order= 0.46265 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.93672 The RRMSE value at monopole order with cloud penetration is= 0.46085 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.87821 The RRMSE value at dipole order= 0.20897 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.86794 The RRMSE value at dipole order with cloud penetration= 0.20653 ****************************************************** 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.