88 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 9.119000 0.000000 0.000000 }, { -4.412203 13.782061 0.000000 }, { 0.000000 0.000000 14.735500 }] Zn 0.920477 5.021770 5.143574 1.004140 Zn 1.077707 1.849415 3.722335 0.969637 Zn 1.432921 1.869261 12.511324 1.004140 Zn 1.275692 5.041616 11.090085 0.969637 Zn 3.786320 8.760291 9.591926 1.004140 Zn 3.629090 11.932646 11.013165 0.969637 Zn 3.273876 11.912800 2.224176 1.004140 Zn 3.431105 8.740445 3.645415 0.969637 H 6.084400 5.437023 4.391179 0.121811 H 5.943345 1.411283 4.094995 0.119086 H 3.637327 1.470546 4.215827 0.128192 H 0.568879 5.660292 8.153152 0.010295 H 5.387999 1.454007 11.758929 0.121811 H 5.529053 5.479747 11.462745 0.119086 H -1.283929 5.420485 11.583577 0.128192 H 1.784519 1.230738 0.785402 0.010295 H -1.377603 8.345038 10.344321 0.121811 H -1.236548 12.370778 10.640505 0.119086 H 1.069470 12.311515 10.519673 0.128192 H 4.137918 8.121769 6.582348 0.010295 H -0.681202 12.328054 2.976571 0.121811 H -0.822256 8.302314 3.272755 0.119086 H 5.990726 8.361576 3.151923 0.128192 H 2.922278 12.551323 13.950098 0.010295 C 3.416091 3.508913 4.352867 0.365866 C 4.185783 4.707952 4.398547 -0.191884 C 5.580636 4.632151 4.349920 -0.082907 C 6.253923 3.423464 4.242350 -0.079274 C 5.501793 2.246476 4.180461 -0.043855 C 4.124324 2.285066 4.243824 -0.244066 C 3.581745 6.082024 4.438333 0.625596 C 7.742084 3.375227 4.190776 0.635814 C 0.995723 4.814074 8.103051 0.511063 C -1.062693 3.382118 11.720617 0.365866 C 7.286615 2.183078 11.766297 -0.191884 C 5.891763 2.258880 11.717670 -0.082907 C 5.218476 3.467567 11.610100 -0.079274 C 5.970606 4.644555 11.548211 -0.043855 C 7.348074 4.605965 11.611574 -0.244065 C 7.890654 0.809007 11.806083 0.625596 C 3.730315 3.515804 11.558526 0.635814 C 1.357675 2.076957 0.735301 0.511063 C 1.290706 10.273148 10.382633 0.365866 C 0.521014 9.074109 10.336953 -0.191884 C -0.873839 9.149910 10.385580 -0.082907 C -1.547126 10.358597 10.493150 -0.079274 C -0.794996 11.535585 10.555039 -0.043855 C 0.582473 11.496995 10.491676 -0.244066 C 1.125052 7.700037 10.297167 0.625596 C -3.035287 10.406834 10.544724 0.635814 C 3.711074 8.967987 6.632449 0.511063 C -3.349510 10.399943 3.014883 0.365866 C -2.579818 11.598983 2.969203 -0.191884 C -1.184966 11.523181 3.017830 -0.082907 C -0.511679 10.314494 3.125400 -0.079274 C -1.263809 9.137506 3.187289 -0.043855 C -2.641277 9.176096 3.123926 -0.244065 C -3.183857 12.973054 2.929417 0.625596 C 0.976482 10.266257 3.176974 0.635814 C 3.349122 11.705104 14.000199 0.511063 O 2.093365 3.481900 4.372907 -0.567298 O 2.335548 6.266014 4.561816 -0.577604 O 4.362023 7.059999 4.324869 -0.541578 O -0.753645 4.470487 4.286557 -0.582386 O 8.288250 2.238896 4.066998 -0.555037 O 1.177713 4.308272 6.969892 -0.529614 O 1.343237 4.266926 9.165481 -0.495998 O 0.260033 3.409131 11.740657 -0.567297 O 0.017851 0.625016 11.929566 -0.577604 O 2.698173 13.613093 11.692619 -0.541578 O 3.107043 2.420543 11.654307 -0.582386 O 3.184148 4.652135 11.434748 -0.555037 O 1.175686 2.582758 14.337642 -0.529614 O 1.010162 2.624104 1.797731 -0.495997 O 2.613432 10.300161 10.362593 -0.567297 O 2.371249 7.516047 10.173684 -0.577604 O 0.344774 6.722062 10.410631 -0.541578 O 5.460442 9.311574 10.448943 -0.582386 O -3.581453 11.543165 10.668502 -0.555037 O 3.529084 9.473789 7.765609 -0.529614 O 3.363560 9.515135 5.570019 -0.495997 O 4.446764 10.372930 2.994843 -0.567297 O 4.688946 13.157045 2.805934 -0.577604 O 2.008624 0.168968 3.042881 -0.541578 O 1.599754 11.361518 3.081193 -0.582386 O 1.522649 9.129926 3.300752 -0.555037 O 3.531111 11.199303 0.397859 -0.529614 O 3.696635 11.157957 12.937769 -0.495997 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 Zn 0.920477 5.021770 5.143574 1.004140 79.686648 0.14871341E+04 0.44748925E+05 15.373535 12.836622 0.289752 1.982709 0.998535 43.138298 115.081616 0.489881 0.415511 -1.131378 -0.021363 0.039920 -0.046072 0.064596 -0.070219 0.026527 -0.042649 -0.124501 -0.151888 -0.073167 -0.059520 0.132687 17.772648 22.238758 3.946078 0.141238 13.908641 1.025406 17.170547 0.000005 2 Zn 1.077707 1.849415 3.722335 0.969637 82.221325 0.15770582E+04 0.48209471E+05 15.849125 13.274941 0.182897 1.942450 0.998083 44.131680 119.091339 0.478159 0.419034 -1.127751 -0.014878 -0.011957 0.018462 0.026555 0.018328 0.006644 -0.066033 0.000656 -0.026631 -0.072603 0.007212 0.065392 18.610343 18.636161 0.314785 0.368956 21.946273 5.122107 15.248596 0.000005 3 Zn 1.432921 1.869261 12.511324 1.004140 79.686651 0.14871340E+04 0.44748920E+05 15.373536 12.836622 0.289752 1.982709 0.998535 43.138299 115.081620 0.489881 0.415511 -1.131378 0.021363 -0.039920 -0.046072 0.064596 -0.070219 -0.026527 0.042649 -0.124501 -0.151887 -0.073167 -0.059520 0.132687 17.772650 22.238756 3.946077 -0.141237 13.908639 -1.025406 17.170554 0.000005 4 Zn 1.275692 5.041616 11.090085 0.969637 82.221325 0.15770582E+04 0.48209475E+05 15.849125 13.274941 0.182897 1.942450 0.998083 44.131683 119.091350 0.478159 0.419033 -1.127751 0.014878 0.011957 0.018462 0.026555 0.018328 -0.006644 0.066033 0.000656 -0.026631 -0.072603 0.007212 0.065392 18.610342 18.636167 0.314774 -0.368949 21.946271 -5.122104 15.248589 0.000005 5 Zn 3.786320 8.760291 9.591926 1.004140 79.686655 0.14871341E+04 0.44748925E+05 15.373536 12.836623 0.289752 1.982709 0.998535 43.138300 115.081627 0.489881 0.415511 -1.131378 0.021363 -0.039920 0.046072 0.064596 -0.070219 0.026527 -0.042649 -0.124501 -0.151888 -0.073167 -0.059520 0.132687 17.772651 22.238759 3.946078 0.141239 13.908641 1.025404 17.170552 0.000005 6 Zn 3.629090 11.932646 11.013165 0.969637 82.221335 0.15770584E+04 0.48209481E+05 15.849127 13.274942 0.182897 1.942450 0.998083 44.131681 119.091347 0.478159 0.419034 -1.127751 0.014878 0.011957 -0.018462 0.026555 0.018328 0.006644 -0.066033 0.000656 -0.026631 -0.072603 0.007212 0.065392 18.610346 18.636162 0.314786 0.368956 21.946277 5.122109 15.248599 0.000005 7 Zn 3.273876 11.912800 2.224176 1.004140 79.686654 0.14871339E+04 0.44748917E+05 15.373536 12.836621 0.289752 1.982709 0.998535 43.138300 115.081626 0.489881 0.415511 -1.131378 -0.021363 0.039920 0.046072 0.064596 -0.070219 -0.026527 0.042649 -0.124501 -0.151887 -0.073167 -0.059520 0.132687 17.772651 22.238754 3.946076 -0.141238 13.908638 -1.025404 17.170560 0.000005 8 Zn 3.431105 8.740445 3.645415 0.969637 82.221315 0.15770581E+04 0.48209468E+05 15.849123 13.274940 0.182897 1.942450 0.998083 44.131681 119.091342 0.478159 0.419033 -1.127751 -0.014878 -0.011957 -0.018462 0.026555 0.018328 -0.006644 0.066033 0.000656 -0.026631 -0.072603 0.007212 0.065392 18.610341 18.636167 0.314774 -0.368949 21.946267 -5.122104 15.248589 0.000005 9 H 6.084400 5.437023 4.391179 0.121811 1.151852 0.85479933E+01 0.84868330E+02 1.771974 1.674731 -1.260598 2.281689 0.995914 3.531693 9.772340 0.501381 1.230431 -0.719728 0.022685 0.036467 0.000698 0.042953 0.011433 -0.001670 0.001127 -0.010481 -0.012221 -0.011116 -0.003498 0.014614 1.811307 1.882126 0.251811 0.009357 2.191874 0.032528 1.359922 0.000001 10 H 5.943345 1.411283 4.094995 0.119086 1.119387 0.79789709E+01 0.77450334E+02 1.717307 1.603687 -0.859688 2.475237 0.999106 3.287311 8.838059 0.522043 1.208714 -0.726821 0.017792 -0.039023 -0.003032 0.042995 -0.001792 -0.001042 0.001291 -0.017191 -0.040383 -0.013598 -0.001979 0.015578 1.767288 1.798907 -0.373955 -0.056146 2.162916 0.108015 1.340042 0.000000 11 H 3.637327 1.470546 4.215827 0.128192 1.212127 0.85987867E+01 0.85663893E+02 1.847831 1.687333 -1.292347 2.263179 0.995693 3.578550 9.981429 0.495165 1.241639 -0.716718 -0.007617 -0.034576 -0.000602 0.035410 -0.005598 -0.003013 -0.001928 -0.013664 -0.037178 -0.013531 -0.001522 0.015053 1.950148 2.024463 0.572815 0.114685 2.381276 0.141423 1.444703 0.000001 12 H 0.568879 5.660292 8.153152 0.010295 1.496822 0.12034588E+02 0.12832024E+03 1.999377 1.901480 -1.034566 2.336035 0.997550 3.888202 10.644775 0.509869 1.126636 -0.746271 -0.028971 0.054709 0.007689 0.062382 -0.005367 -0.000403 -0.001239 -0.009608 -0.032558 -0.010975 -0.001694 0.012669 2.019952 1.715018 -0.443216 -0.061020 2.520257 0.213470 1.824582 0.000002 13 H 5.387999 1.454007 11.758929 0.121811 1.151853 0.85479980E+01 0.84868389E+02 1.771974 1.674731 -1.260598 2.281689 0.995914 3.531693 9.772341 0.501380 1.230431 -0.719728 -0.022685 -0.036467 0.000698 0.042953 0.011433 0.001670 -0.001127 -0.010481 -0.012221 -0.011116 -0.003498 0.014614 1.811308 1.882126 0.251812 -0.009357 2.191875 -0.032528 1.359922 0.000001 14 H 5.529053 5.479747 11.462745 0.119086 1.119387 0.79789696E+01 0.77450313E+02 1.717307 1.603686 -0.859689 2.475237 0.999106 3.287311 8.838057 0.522043 1.208713 -0.726822 -0.017792 0.039023 -0.003032 0.042995 -0.001792 0.001042 -0.001291 -0.017191 -0.040383 -0.013598 -0.001979 0.015578 1.767288 1.798908 -0.373956 0.056147 2.162915 -0.108015 1.340042 0.000000 15 H -1.283929 5.420485 11.583577 0.128192 1.212127 0.85987913E+01 0.85663950E+02 1.847832 1.687333 -1.292347 2.263179 0.995693 3.578551 9.981432 0.495165 1.241639 -0.716718 0.007617 0.034576 -0.000602 0.035410 -0.005598 0.003013 0.001928 -0.013664 -0.037178 -0.013531 -0.001522 0.015053 1.950148 2.024464 0.572816 -0.114685 2.381277 -0.141423 1.444703 0.000001 16 H 1.784519 1.230738 0.785402 0.010295 1.496823 0.12034595E+02 0.12832034E+03 1.999377 1.901480 -1.034566 2.336035 0.997550 3.888201 10.644772 0.509869 1.126636 -0.746271 0.028971 -0.054709 0.007689 0.062382 -0.005367 0.000403 0.001239 -0.009608 -0.032558 -0.010975 -0.001694 0.012669 2.019953 1.715018 -0.443216 0.061020 2.520258 -0.213470 1.824583 0.000002 17 H -1.377603 8.345038 10.344321 0.121811 1.151852 0.85479959E+01 0.84868366E+02 1.771974 1.674731 -1.260598 2.281689 0.995914 3.531694 9.772345 0.501380 1.230431 -0.719728 -0.022685 -0.036467 -0.000698 0.042953 0.011433 -0.001670 0.001127 -0.010481 -0.012221 -0.011116 -0.003498 0.014614 1.811308 1.882126 0.251811 0.009357 2.191875 0.032528 1.359922 0.000001 18 H -1.236548 12.370778 10.640505 0.119086 1.119387 0.79789666E+01 0.77450275E+02 1.717306 1.603686 -0.859689 2.475237 0.999106 3.287310 8.838053 0.522043 1.208713 -0.726822 -0.017792 0.039023 0.003032 0.042995 -0.001792 -0.001042 0.001291 -0.017191 -0.040382 -0.013598 -0.001979 0.015577 1.767287 1.798906 -0.373955 -0.056146 2.162914 0.108015 1.340041 0.000000 19 H 1.069470 12.311515 10.519673 0.128192 1.212127 0.85987942E+01 0.85663994E+02 1.847833 1.687334 -1.292347 2.263179 0.995693 3.578552 9.981439 0.495165 1.241640 -0.716717 0.007617 0.034576 0.000602 0.035410 -0.005598 -0.003013 -0.001928 -0.013664 -0.037178 -0.013531 -0.001522 0.015053 1.950149 2.024465 0.572815 0.114685 2.381279 0.141423 1.444704 0.000001 20 H 4.137918 8.121769 6.582348 0.010295 1.496821 0.12034579E+02 0.12832013E+03 1.999376 1.901480 -1.034565 2.336035 0.997550 3.888200 10.644771 0.509869 1.126636 -0.746270 0.028971 -0.054709 -0.007689 0.062382 -0.005367 -0.000403 -0.001239 -0.009608 -0.032558 -0.010975 -0.001694 0.012669 2.019952 1.715018 -0.443216 -0.061020 2.520257 0.213469 1.824582 0.000002 21 H -0.681202 12.328054 2.976571 0.121811 1.151853 0.85479991E+01 0.84868405E+02 1.771974 1.674732 -1.260598 2.281689 0.995914 3.531693 9.772342 0.501380 1.230431 -0.719728 0.022685 0.036467 -0.000698 0.042953 0.011433 0.001670 -0.001127 -0.010481 -0.012221 -0.011116 -0.003498 0.014614 1.811308 1.882126 0.251812 -0.009357 2.191876 -0.032528 1.359922 0.000001 22 H -0.822256 8.302314 3.272755 0.119086 1.119387 0.79789682E+01 0.77450295E+02 1.717306 1.603686 -0.859689 2.475237 0.999106 3.287311 8.838056 0.522043 1.208713 -0.726822 0.017792 -0.039023 0.003032 0.042995 -0.001792 0.001042 -0.001291 -0.017191 -0.040383 -0.013598 -0.001979 0.015578 1.767288 1.798908 -0.373956 0.056147 2.162914 -0.108015 1.340041 0.000000 23 H 5.990726 8.361576 3.151923 0.128192 1.212127 0.85987911E+01 0.85663949E+02 1.847832 1.687333 -1.292347 2.263179 0.995693 3.578551 9.981433 0.495165 1.241639 -0.716718 -0.007617 -0.034576 0.000602 0.035410 -0.005598 0.003013 0.001928 -0.013664 -0.037178 -0.013531 -0.001522 0.015053 1.950149 2.024465 0.572816 -0.114685 2.381277 -0.141423 1.444703 0.000001 24 H 2.922278 12.551323 13.950098 0.010295 1.496822 0.12034588E+02 0.12832024E+03 1.999377 1.901480 -1.034565 2.336035 0.997550 3.888200 10.644770 0.509869 1.126636 -0.746270 -0.028971 0.054709 -0.007689 0.062382 -0.005367 0.000403 0.001239 -0.009608 -0.032558 -0.010975 -0.001694 0.012669 2.019952 1.715017 -0.443216 0.061020 2.520257 -0.213469 1.824582 0.000002 25 C 3.416091 3.508913 4.352867 0.365866 30.247217 0.33716308E+03 0.74848421E+04 8.760183 6.379936 -0.094819 1.993823 0.999369 24.844514 70.823803 0.609452 0.452714 -1.035761 -0.083216 0.006104 0.000869 0.083444 -0.010090 -0.002668 -0.011652 0.063818 0.066296 -0.046585 0.022075 0.024511 10.429805 14.874954 0.730917 -0.196866 11.677451 0.950421 4.737010 0.000003 26 C 4.185783 4.707952 4.398547 -0.191884 45.666329 0.52172623E+03 0.12728490E+05 10.911574 7.521672 0.073703 2.004196 0.999018 29.560880 84.183475 0.617383 0.406647 -1.079743 0.041138 -0.011742 -0.005980 0.043197 -0.010741 -0.000541 -0.002556 0.043834 -0.034391 -0.019522 -0.010617 0.030139 13.649274 16.971906 -1.552933 -0.494351 18.528537 0.949401 5.447379 -0.000000 27 C 5.580636 4.632151 4.349920 -0.082907 37.397698 0.44613209E+03 0.10597350E+05 9.817850 7.132921 -0.200836 1.898396 0.999254 29.965700 87.690865 0.602934 0.427664 -1.053064 -0.029248 -0.016140 -0.007902 0.034328 0.030017 0.000493 -0.008489 -0.033344 0.124248 -0.055277 0.011952 0.043325 11.826944 17.671075 -3.957618 -0.603079 12.769089 0.734206 5.040669 -0.000001 28 C 6.253923 3.423464 4.242350 -0.079274 42.422208 0.45159215E+03 0.10620622E+05 10.440009 6.985795 0.015406 2.001570 0.999271 27.787834 77.546254 0.642667 0.405244 -1.081315 -0.051237 0.000157 -0.001853 0.051271 0.000668 -0.005074 0.000243 -0.020487 -0.057004 -0.020321 0.000555 0.019766 13.566999 23.238707 -1.623133 -0.565582 12.163371 0.820859 5.298920 0.000001 29 C 5.501793 2.246476 4.180461 -0.043855 33.050531 0.40069629E+03 0.92295403E+04 8.944900 6.678715 0.063836 1.998665 0.999610 28.330168 80.596949 0.637000 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6.745743 0.433283 2.201582 0.997573 26.677299 68.300431 0.752297 0.347914 -1.152498 -0.001067 0.029330 0.034985 0.045666 0.033760 -0.009251 0.005168 -0.032913 0.040345 -0.046161 0.015311 0.030850 10.280429 8.122268 2.790938 0.665896 17.068091 1.247559 5.650929 0.000001 71 O 3.107043 2.420543 11.654307 -0.582386 35.309837 0.48374928E+03 0.11306904E+05 8.456729 6.697616 0.575935 2.236514 0.998222 27.270221 70.291740 0.753583 0.347737 -1.150051 0.017859 0.032092 -0.042465 0.056144 0.050850 -0.015282 0.007845 -0.022944 0.053221 -0.064451 0.020693 0.043758 9.839362 13.885698 4.286812 -1.963075 9.823494 -1.447816 5.808894 0.000000 72 O 3.184148 4.652135 11.434748 -0.555037 35.434869 0.48700367E+03 0.11418722E+05 8.546852 6.766042 0.396376 2.179799 0.997927 27.255885 70.701311 0.741058 0.352508 -1.144469 0.018169 -0.028084 -0.011736 0.035448 -0.043512 0.013884 0.007492 -0.026129 0.059913 -0.058524 0.022686 0.035838 10.036873 13.238314 -4.994941 1.934207 11.046944 -1.737835 5.825361 0.000000 73 O 1.175686 2.582758 14.337642 -0.529614 36.786135 0.46768191E+03 0.10833418E+05 8.714803 6.589215 0.546719 2.221387 0.998938 26.975885 69.095505 0.759527 0.348135 -1.150361 -0.012477 0.018250 0.081223 0.084178 0.053099 0.020821 -0.027668 0.081278 0.219097 -0.109728 0.029561 0.080167 10.492529 5.390215 -0.338997 1.354204 6.010240 -2.726080 20.077133 0.000001 74 O 1.010162 2.624104 1.797731 -0.495997 33.425960 0.46763297E+03 0.10855534E+05 8.250175 6.690559 0.415102 2.195808 0.997987 26.586139 68.655229 0.735037 0.358964 -1.139110 0.012035 -0.004832 -0.058142 0.059571 0.058035 -0.025354 0.042848 0.105355 0.182679 -0.122191 0.046789 0.075402 9.485365 5.438184 -0.501334 -1.394829 6.296414 2.384870 16.721498 -0.000001 75 O 2.613432 10.300161 10.362593 -0.567297 46.460693 0.65774102E+03 0.16645241E+05 10.338449 7.955952 -0.191484 1.976905 0.995914 28.762445 77.815120 0.670672 0.360878 -1.136414 -0.091286 -0.015309 0.007768 0.092887 0.010364 0.002841 0.006120 0.110725 -0.034490 -0.051430 -0.010800 0.062229 12.417449 19.612254 1.598628 0.076534 9.856931 2.534125 7.783160 -0.000001 76 O 2.371249 7.516047 10.173684 -0.577604 34.825091 0.51492317E+03 0.12222364E+05 8.362952 6.936813 0.570496 2.231873 0.998121 27.468746 71.301963 0.736350 0.350436 -1.148071 -0.024189 0.006968 0.022171 0.033544 0.000610 0.002362 0.009675 0.128157 0.069640 -0.076624 0.023947 0.052676 9.306021 13.629305 1.099327 -1.594927 8.782878 -0.626372 5.505879 0.000001 77 O 0.344774 6.722062 10.410631 -0.541578 36.380366 0.49047742E+03 0.11477941E+05 8.658428 6.745744 0.433283 2.201581 0.997573 26.677302 68.300441 0.752297 0.347914 -1.152498 -0.001067 0.029330 -0.034985 0.045666 0.033760 0.009251 -0.005168 -0.032913 0.040345 -0.046161 0.015310 0.030850 10.280431 8.122272 2.790939 -0.665896 17.068092 -1.247560 5.650931 0.000001 78 O 5.460442 9.311574 10.448943 -0.582386 35.309830 0.48374888E+03 0.11306893E+05 8.456728 6.697613 0.575935 2.236514 0.998222 27.270221 70.291744 0.753584 0.347737 -1.150051 0.017859 0.032092 0.042465 0.056144 0.050850 0.015282 -0.007845 -0.022944 0.053221 -0.064451 0.020693 0.043758 9.839362 13.885697 4.286813 1.963074 9.823496 1.447816 5.808892 0.000000 79 O -3.581453 11.543165 10.668502 -0.555037 35.434844 0.48700333E+03 0.11418712E+05 8.546847 6.766039 0.396377 2.179799 0.997927 27.255881 70.701291 0.741059 0.352508 -1.144469 0.018169 -0.028084 0.011736 0.035448 -0.043512 -0.013884 -0.007492 -0.026129 0.059913 -0.058524 0.022686 0.035838 10.036866 13.238296 -4.994934 -1.934204 11.046943 1.737834 5.825358 0.000000 80 O 3.529084 9.473789 7.765609 -0.529614 36.786158 0.46768274E+03 0.10833442E+05 8.714809 6.589222 0.546718 2.221386 0.998938 26.975888 69.095527 0.759526 0.348135 -1.150360 -0.012477 0.018250 -0.081223 0.084178 0.053099 -0.020821 0.027668 0.081279 0.219098 -0.109728 0.029561 0.080167 10.492535 5.390220 -0.338998 -1.354208 6.010244 2.726080 20.077140 0.000001 81 O 3.363560 9.515135 5.570019 -0.495997 33.425970 0.46763359E+03 0.10855552E+05 8.250179 6.690564 0.415102 2.195808 0.997987 26.586142 68.655251 0.735036 0.358964 -1.139110 0.012035 -0.004832 0.058142 0.059571 0.058035 0.025354 -0.042848 0.105355 0.182679 -0.122191 0.046789 0.075402 9.485367 5.438188 -0.501336 1.394833 6.296419 -2.384871 16.721495 -0.000001 82 O 4.446764 10.372930 2.994843 -0.567297 46.460679 0.65774090E+03 0.16645237E+05 10.338446 7.955951 -0.191484 1.976906 0.995914 28.762443 77.815107 0.670672 0.360878 -1.136414 0.091286 0.015309 0.007768 0.092887 0.010364 -0.002841 -0.006120 0.110725 -0.034490 -0.051430 -0.010800 0.062229 12.417445 19.612251 1.598624 -0.076534 9.856926 -2.534122 7.783157 -0.000001 83 O 4.688946 13.157045 2.805934 -0.577604 34.825091 0.51492318E+03 0.12222364E+05 8.362952 6.936813 0.570495 2.231873 0.998121 27.468746 71.301960 0.736350 0.350436 -1.148071 0.024189 -0.006968 0.022171 0.033544 0.000610 -0.002362 -0.009675 0.128157 0.069640 -0.076624 0.023947 0.052677 9.306021 13.629304 1.099321 1.594926 8.782878 0.626372 5.505880 0.000001 84 O 2.008624 0.168968 3.042881 -0.541578 36.380351 0.49047725E+03 0.11477936E+05 8.658425 6.745742 0.433283 2.201581 0.997573 26.677301 68.300430 0.752297 0.347914 -1.152498 0.001067 -0.029330 -0.034985 0.045666 0.033760 -0.009251 0.005168 -0.032913 0.040345 -0.046161 0.015311 0.030850 10.280427 8.122266 2.790936 0.665896 17.068086 1.247558 5.650928 0.000001 85 O 1.599754 11.361518 3.081193 -0.582386 35.309842 0.48374935E+03 0.11306906E+05 8.456730 6.697616 0.575935 2.236514 0.998222 27.270221 70.291743 0.753583 0.347737 -1.150051 -0.017859 -0.032092 0.042465 0.056144 0.050850 -0.015282 0.007845 -0.022944 0.053221 -0.064451 0.020693 0.043758 9.839364 13.885701 4.286812 -1.963077 9.823495 -1.447816 5.808895 0.000000 86 O 1.522649 9.129926 3.300752 -0.555037 35.434867 0.48700363E+03 0.11418721E+05 8.546852 6.766042 0.396377 2.179799 0.997927 27.255883 70.701306 0.741058 0.352508 -1.144469 -0.018169 0.028084 0.011736 0.035448 -0.043512 0.013884 0.007492 -0.026129 0.059913 -0.058524 0.022686 0.035838 10.036873 13.238314 -4.994941 1.934207 11.046944 -1.737835 5.825361 0.000000 87 O 3.531111 11.199303 0.397859 -0.529614 36.786162 0.46768239E+03 0.10833432E+05 8.714809 6.589219 0.546719 2.221387 0.998938 26.975887 69.095519 0.759526 0.348135 -1.150361 0.012477 -0.018250 -0.081223 0.084178 0.053099 0.020821 -0.027668 0.081278 0.219098 -0.109728 0.029561 0.080167 10.492536 5.390218 -0.338996 1.354205 6.010242 -2.726078 20.077149 0.000001 88 O 3.696635 11.157957 12.937769 -0.495997 33.425969 0.46763314E+03 0.10855539E+05 8.250178 6.690561 0.415102 2.195808 0.997987 26.586139 68.655238 0.735037 0.358964 -1.139110 -0.012035 0.004832 0.058142 0.059571 0.058035 -0.025354 0.042848 0.105355 0.182679 -0.122191 0.046789 0.075402 9.485368 5.438185 -0.501334 -1.394830 6.296416 2.384871 16.721504 -0.000001 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000099 The total net atomic charge of the unit cell is 0.000004 Accuracy of reproducing the electrostatic potential in the unit cell: The inner radius (bohr) = 5.0000 The outer radius (bohr) = 12.0000 Valid grid points have density less than (e/(bohr^3)) = 0.0001 The number of valid grid points were= 105782 The rms potential error without charges in kcal/mol is= 5.03194 The rms potential error with partial charges in kcal/mol is= 0.69271 The RRMSE value at monopole order= 0.13766 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.69345 The RRMSE value at monopole order with cloud penetration is= 0.13781 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.52602 The RRMSE value at dipole order= 0.10454 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.51305 The RRMSE value at dipole order with cloud penetration= 0.10196 ****************************************************** 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.