116 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 10.075000 0.000000 0.000000 }, { 4.332886 12.310755 0.000000 }, { 4.777135 2.936967 11.993782 }] Zn 8.567670 3.361405 5.363020 1.023152 Zn 3.473506 1.654444 4.015878 1.025493 Zn 10.617351 11.886317 6.630762 1.023152 Zn 15.711515 13.593278 7.977904 1.025494 P 11.738473 3.410649 5.677736 1.293587 P 6.697047 1.368396 4.029671 1.287703 P 7.446548 11.837073 6.316046 1.293587 P 12.487974 13.879326 7.964111 1.287703 H 11.732354 5.865084 4.229008 0.112891 H 11.468630 8.107210 4.803510 0.112572 H 11.130420 7.103634 8.628327 0.106666 H 11.417765 4.884854 8.083809 0.108203 H 7.337459 1.958510 1.296528 0.100887 H 12.116031 3.741072 11.346118 0.107392 H 10.222366 9.910452 1.207774 0.107598 H 10.277965 11.056614 3.198742 0.110335 H 7.452667 9.382638 7.764774 0.112891 H 7.716391 7.140512 7.190272 0.112572 H 8.054601 8.144088 3.365455 0.106668 H 7.767256 10.362868 3.909973 0.108204 H 11.847562 13.289212 10.697254 0.100887 H 7.068990 11.506650 0.647664 0.107392 H 8.962655 5.337270 10.786008 0.107598 H 8.907056 4.191108 8.795040 0.110335 H 13.856304 11.469535 9.791724 0.294767 H 12.725268 11.005096 9.006131 0.294894 H 14.600774 10.237401 8.098202 0.158447 H 14.950587 9.548604 9.463094 0.155723 H 13.729182 9.042691 8.618732 0.144251 H 12.204078 10.840373 11.188999 0.158180 H 12.238412 9.411895 10.543734 0.154900 H 13.454719 9.918046 11.394093 0.153197 H 14.932824 12.368066 5.135737 0.292072 H 13.496165 12.461542 4.959429 0.292865 H 10.173001 1.027448 3.190346 0.170344 H 5.155424 11.968019 2.954069 0.153916 H 13.678184 12.075793 2.765766 0.145658 H 13.991580 10.510097 5.893744 0.150324 H 13.351544 10.282305 4.480877 0.154001 H 14.904569 10.179218 4.663182 0.146004 H 5.328717 3.778187 2.202058 0.294767 H 6.459753 4.242626 2.987651 0.294894 H 4.584247 5.010321 3.895580 0.158446 H 4.234434 5.699118 2.530688 0.155724 H 5.455839 6.205031 3.375050 0.144249 H 6.980943 4.407349 0.804783 0.158179 H 6.946609 5.835827 1.450048 0.154900 H 5.730302 5.329676 0.599689 0.153198 H 4.252197 2.879656 6.858045 0.292071 H 5.688856 2.786180 7.034353 0.292865 H 9.012020 14.220274 8.803436 0.170344 H 3.954597 3.279703 9.039713 0.153916 H 5.506837 3.171929 9.228016 0.145658 H 5.193441 4.737625 6.100038 0.150324 H 5.833477 4.965417 7.512905 0.153999 H 4.280452 5.068504 7.330600 0.146001 C 11.595069 5.143293 6.097639 -0.180091 C 11.612457 6.106397 5.118946 -0.081138 C 11.449998 7.454653 5.466766 -0.114544 C 11.266507 7.812289 6.751300 -0.020667 C 11.252703 6.855522 7.740787 -0.121365 C 11.420378 5.527969 7.412157 -0.093976 C 11.043047 9.247139 7.115911 0.571010 C 10.982084 12.795937 2.453928 -0.180513 C 7.051128 1.074066 1.289332 -0.088948 C 7.037366 0.388144 0.127134 -0.105286 C 10.920372 11.397559 0.056371 -0.021261 C 10.517839 10.792321 1.224565 -0.112127 C 10.548526 11.477906 2.415548 -0.088693 C 15.616696 13.613778 10.760821 0.596180 C 7.589952 10.104429 5.896143 -0.180091 C 7.572564 9.141325 6.874836 -0.081138 C 7.735023 7.793069 6.527016 -0.114544 C 7.918514 7.435433 5.242482 -0.020667 C 7.932318 8.392200 4.252995 -0.121366 C 7.764643 9.719753 4.581625 -0.093976 C 8.141974 6.000583 4.877871 0.571009 C 8.202937 2.451785 9.539854 -0.180512 C 12.133893 14.173656 10.704450 -0.088948 C 12.147655 14.859578 11.866648 -0.105286 C 8.264649 3.850163 11.937411 -0.021261 C 8.667182 4.455401 10.769217 -0.112127 C 8.636495 3.769816 9.578234 -0.088693 C 3.568325 1.633944 1.232961 0.596180 C 14.235560 9.815522 8.878997 -0.290102 C 12.765991 10.178559 10.778812 -0.297241 C 14.429753 12.385862 3.277901 -0.295863 C 14.111459 10.637200 4.949834 -0.288901 C 4.949461 5.432200 3.114785 -0.290102 C 6.419030 5.069163 1.214970 -0.297241 C 4.755268 2.861860 8.715881 -0.295863 C 5.073562 4.610522 7.043948 -0.288900 O 10.409014 2.902701 5.182513 -0.770024 O 2.725566 3.319110 4.605612 -0.776924 O 12.186226 2.727165 6.949197 -0.789713 O 11.042389 10.063351 6.170801 -0.581809 O 10.903405 9.572606 8.309292 -0.606958 O 5.342902 1.940002 4.342948 -0.789420 O 7.704133 2.488116 3.846406 -0.778476 O 11.487923 12.667112 5.039787 -0.781165 O 16.085944 14.237093 9.756942 -0.593585 O 15.095862 12.494175 10.703251 -0.600538 O 8.776007 12.345021 6.811269 -0.770024 O 16.459455 11.928612 7.388170 -0.776924 O 6.998795 12.520557 5.044585 -0.789713 O 8.142632 5.184371 5.822981 -0.581809 O 8.281616 5.675116 3.684490 -0.606957 O 13.842119 13.307720 7.650834 -0.789420 O 11.480888 12.759606 8.147376 -0.778476 O 7.697098 2.580610 6.953995 -0.781164 O 3.099077 1.010629 2.236840 -0.593585 O 4.089159 2.753547 1.290531 -0.600537 N 13.378360 10.740922 9.566241 -0.121449 N 14.236617 12.044591 4.664382 -0.112434 N 5.806661 4.506800 2.427541 -0.121449 N 4.948404 3.203131 7.329400 -0.112434 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 8.567670 3.361405 5.363020 1.023152 81.444307 0.16419895E+04 0.50824176E+05 15.708412 13.507178 0.072789 1.910750 0.999181 43.978436 120.352959 0.474915 0.416668 -1.126661 0.012380 -0.032048 -0.008194 0.035320 -0.011693 -0.033200 0.017100 0.013971 0.092475 -0.029276 -0.025983 0.055258 18.371782 20.952341 1.468560 1.958116 21.174693 0.308479 12.988311 0.000044 2 Zn 3.473506 1.654444 4.015878 1.025493 81.917238 0.16311828E+04 0.50422715E+05 15.752847 13.453638 0.048245 1.904031 0.998877 43.971070 120.380166 0.476184 0.416110 -1.126674 0.000078 0.006059 0.021694 0.022525 0.030369 0.021102 0.007036 -0.014723 -0.133438 -0.051311 -0.005656 0.056968 18.487623 20.242055 -1.553354 -4.162547 14.428063 2.003680 20.792750 0.000046 3 Zn 10.617351 11.886317 6.630762 1.023152 81.444302 0.16419894E+04 0.50824171E+05 15.708410 13.507177 0.072789 1.910750 0.999181 43.978435 120.352949 0.474915 0.416668 -1.126661 -0.012379 0.032048 0.008194 0.035320 -0.011693 -0.033200 0.017100 0.013971 0.092474 -0.029276 -0.025983 0.055258 18.371780 20.952338 1.468560 1.958115 21.174691 0.308479 12.988310 0.000044 4 Zn 15.711515 13.593278 7.977904 1.025494 81.917234 0.16311828E+04 0.50422713E+05 15.752846 13.453638 0.048245 1.904031 0.998877 43.971069 120.380164 0.476184 0.416110 -1.126674 -0.000078 -0.006059 -0.021694 0.022525 0.030369 0.021102 0.007036 -0.014723 -0.133438 -0.051311 -0.005656 0.056968 18.487622 20.242054 -1.553354 -4.162547 14.428063 2.003679 20.792747 0.000046 5 P 11.738473 3.410649 5.677736 1.293587 70.614976 0.11521230E+04 0.34158837E+05 14.016179 10.912637 0.373302 1.900476 0.999812 49.365234 153.417682 0.532979 0.387607 -1.096152 0.006235 -0.109744 -0.044795 0.118698 0.010324 0.013019 -0.029900 0.032496 0.211752 -0.062431 -0.016192 0.078623 16.936620 19.961860 -2.246414 -1.241767 18.460432 1.338741 12.387567 0.000042 6 P 6.697047 1.368396 4.029671 1.287703 64.571277 0.10675700E+04 0.31139193E+05 13.660855 10.899640 0.399583 1.909533 0.999804 49.412756 153.677023 0.503194 0.417310 -1.073178 0.004916 0.059074 0.106546 0.121926 0.008738 -0.018514 -0.046618 -0.011333 -0.092467 -0.060202 0.005226 0.054976 16.136143 17.329312 -0.096032 1.963558 14.040097 1.873383 17.039020 0.000028 7 P 7.446548 11.837073 6.316046 1.293587 70.614976 0.11521230E+04 0.34158837E+05 14.016179 10.912637 0.373303 1.900476 0.999812 49.365233 153.417676 0.532979 0.387607 -1.096152 -0.006235 0.109744 0.044795 0.118698 0.010324 0.013019 -0.029901 0.032496 0.211752 -0.062431 -0.016192 0.078623 16.936619 19.961858 -2.246414 -1.241767 18.460433 1.338742 12.387567 0.000043 8 P 12.487974 13.879326 7.964111 1.287703 64.571282 0.10675701E+04 0.31139197E+05 13.660856 10.899641 0.399582 1.909533 0.999804 49.412757 153.677030 0.503194 0.417310 -1.073178 -0.004916 -0.059074 -0.106545 0.121926 0.008738 -0.018514 -0.046618 -0.011333 -0.092467 -0.060202 0.005226 0.054976 16.136144 17.329314 -0.096032 1.963558 14.040098 1.873384 17.039022 0.000028 9 H 11.732354 5.865084 4.229008 0.112891 1.100017 0.82562242E+01 0.80843331E+02 1.699866 1.637074 -0.802665 2.499911 0.999564 3.301129 8.919190 0.513874 1.217268 -0.725411 0.000179 -0.012205 -0.039076 0.040938 -0.000389 -0.003023 0.000355 -0.021600 0.043839 -0.018390 0.003486 0.014903 1.697902 1.481148 -0.099550 -0.154896 1.587825 0.245059 2.024734 0.000026 10 H 11.468630 8.107210 4.803510 0.112572 1.070230 0.78132364E+01 0.75674675E+02 1.677294 1.595301 -0.972259 2.412633 0.998675 3.378173 9.163015 0.517727 1.221478 -0.722712 -0.003699 0.024496 -0.027771 0.037215 -0.000192 -0.002769 -0.005291 -0.013484 0.047261 -0.014904 -0.002583 0.017487 1.708779 1.383838 0.013185 -0.016515 2.043512 -0.411783 1.698989 0.000021 11 H 11.130420 7.103634 8.628327 0.106666 1.097831 0.81434928E+01 0.79472554E+02 1.679547 1.608821 -1.071651 2.355891 0.998067 3.440844 9.283650 0.526579 1.191890 -0.729181 -0.009468 0.004978 0.034599 0.036214 -0.000579 -0.002725 -0.006977 -0.010022 0.049043 -0.013600 -0.005169 0.018769 1.681547 1.345337 0.005563 -0.082537 1.620259 0.183975 2.079046 0.000015 12 H 11.417765 4.884854 8.083809 0.108203 1.031074 0.73548665E+01 0.70973535E+02 1.707010 1.601027 -0.957071 2.419699 0.998249 3.530874 9.923419 0.485658 1.306934 -0.702517 -0.002412 -0.026876 0.029672 0.040106 -0.001442 -0.001100 -0.003763 -0.016802 0.038071 -0.014944 0.001043 0.013901 1.767616 1.426799 -0.021566 -0.056588 2.050720 -0.493572 1.825330 0.000016 13 H 7.337459 1.958510 1.296528 0.100887 1.089802 0.79968078E+01 0.77945862E+02 1.699858 1.615962 -0.908077 2.439458 0.998509 3.438160 9.371948 0.513160 1.224552 -0.721866 0.012308 0.033066 -0.000004 0.035282 0.009162 -0.005972 -0.000791 -0.016614 0.004891 -0.014825 0.002274 0.012550 1.717956 1.416475 0.185873 0.038918 2.235672 0.144952 1.501721 0.000009 14 H 12.116031 3.741072 11.346118 0.107392 1.079818 0.77774393E+01 0.74883903E+02 1.654954 1.565948 -0.953684 2.416939 0.998868 3.336144 8.882977 0.538028 1.182360 -0.732096 0.011139 0.017850 -0.029063 0.035880 0.009367 -0.005705 -0.006895 -0.017110 0.004142 -0.013856 -0.002994 0.016850 1.694425 1.427860 0.107856 -0.262476 1.459563 -0.201784 2.195853 0.000015 15 H 10.222366 9.910452 1.207774 0.107598 1.142405 0.85981307E+01 0.84955256E+02 1.722910 1.653067 -1.035407 2.377169 0.998095 3.427078 9.267738 0.520130 1.191813 -0.730064 -0.012565 -0.033733 0.003267 0.036145 0.007416 -0.005992 -0.008129 -0.018967 -0.000473 -0.012961 -0.004518 0.017478 1.721982 1.439992 0.273580 0.018527 2.119611 0.036124 1.606344 0.000022 16 H 10.277965 11.056614 3.198742 0.110335 0.975923 0.68754801E+01 0.65660541E+02 1.685063 1.577862 -1.013928 2.398909 0.997164 3.588909 10.247552 0.472322 1.357896 -0.691363 -0.012164 -0.018280 0.032379 0.039122 0.005567 -0.005035 -0.001551 -0.018471 0.021587 -0.015271 0.004813 0.010458 1.749968 1.463439 0.151208 -0.214790 1.552850 -0.353849 2.233615 0.000018 17 H 7.452667 9.382638 7.764774 0.112891 1.100016 0.82562124E+01 0.80843188E+02 1.699865 1.637073 -0.802664 2.499912 0.999564 3.301127 8.919184 0.513874 1.217269 -0.725411 -0.000179 0.012205 0.039076 0.040938 -0.000389 -0.003023 0.000356 -0.021600 0.043839 -0.018390 0.003486 0.014903 1.697901 1.481147 -0.099549 -0.154895 1.587824 0.245059 2.024733 0.000026 18 H 7.716391 7.140512 7.190272 0.112572 1.070229 0.78132289E+01 0.75674582E+02 1.677293 1.595300 -0.972257 2.412634 0.998675 3.378172 9.163010 0.517727 1.221478 -0.722712 0.003699 -0.024496 0.027771 0.037215 -0.000192 -0.002769 -0.005291 -0.013484 0.047261 -0.014904 -0.002583 0.017487 1.708778 1.383837 0.013185 -0.016515 2.043510 -0.411783 1.698988 0.000021 19 H 8.054601 8.144088 3.365455 0.106668 1.097829 0.81434764E+01 0.79472350E+02 1.679544 1.608819 -1.071649 2.355892 0.998067 3.440841 9.283638 0.526580 1.191889 -0.729181 0.009468 -0.004978 -0.034599 0.036214 -0.000579 -0.002725 -0.006977 -0.010022 0.049043 -0.013600 -0.005169 0.018769 1.681545 1.345335 0.005563 -0.082537 1.620257 0.183975 2.079042 0.000015 20 H 7.767256 10.362868 3.909973 0.108204 1.031074 0.73548667E+01 0.70973535E+02 1.707010 1.601026 -0.957071 2.419699 0.998249 3.530874 9.923418 0.485658 1.306934 -0.702517 0.002412 0.026876 -0.029672 0.040106 -0.001442 -0.001100 -0.003763 -0.016802 0.038071 -0.014944 0.001043 0.013901 1.767616 1.426799 -0.021566 -0.056588 2.050719 -0.493572 1.825330 0.000016 21 H 11.847562 13.289212 10.697254 0.100887 1.089802 0.79968036E+01 0.77945798E+02 1.699857 1.615961 -0.908077 2.439458 0.998509 3.438159 9.371939 0.513161 1.224550 -0.721867 -0.012308 -0.033066 0.000004 0.035282 0.009162 -0.005972 -0.000791 -0.016614 0.004891 -0.014825 0.002274 0.012550 1.717954 1.416473 0.185872 0.038918 2.235670 0.144952 1.501720 0.000009 22 H 7.068990 11.506650 0.647664 0.107392 1.079819 0.77774392E+01 0.74883896E+02 1.654954 1.565948 -0.953684 2.416939 0.998868 3.336144 8.882974 0.538028 1.182359 -0.732096 -0.011139 -0.017850 0.029063 0.035880 0.009367 -0.005705 -0.006895 -0.017110 0.004142 -0.013856 -0.002994 0.016850 1.694425 1.427859 0.107856 -0.262476 1.459563 -0.201784 2.195852 0.000015 23 H 8.962655 5.337270 10.786008 0.107598 1.142404 0.85981272E+01 0.84955219E+02 1.722910 1.653067 -1.035407 2.377170 0.998095 3.427078 9.267740 0.520130 1.191814 -0.730064 0.012566 0.033733 -0.003267 0.036145 0.007416 -0.005992 -0.008129 -0.018967 -0.000472 -0.012961 -0.004518 0.017478 1.721982 1.439992 0.273580 0.018527 2.119611 0.036124 1.606344 0.000022 24 H 8.907056 4.191108 8.795040 0.110335 0.975923 0.68754794E+01 0.65660535E+02 1.685063 1.577863 -1.013929 2.398909 0.997164 3.588909 10.247553 0.472322 1.357896 -0.691363 0.012164 0.018280 -0.032379 0.039122 0.005567 -0.005035 -0.001551 -0.018471 0.021587 -0.015271 0.004813 0.010458 1.749969 1.463440 0.151208 -0.214790 1.552850 -0.353849 2.233616 0.000018 25 H 13.856304 11.469535 9.791724 0.294767 0.534691 0.32719612E+01 0.26603097E+02 1.251310 1.181948 -1.118573 2.444655 0.999121 2.864305 8.181649 0.470502 1.601106 -0.647249 0.011513 0.015074 0.006191 0.019953 -0.007401 -0.005702 -0.000577 -0.004568 0.002990 -0.010459 0.001833 0.008626 1.294012 1.228140 0.322998 0.112950 1.537085 0.196694 1.116812 0.000005 26 H 12.725268 11.005096 9.006131 0.294894 0.520061 0.33497489E+01 0.27394739E+02 1.230294 1.199929 -1.150887 2.438518 0.999198 2.829930 8.105819 0.464645 1.611871 -0.646195 -0.019486 0.003771 -0.018785 0.027328 -0.003368 -0.004830 0.000644 0.006779 0.026705 -0.009326 -0.001722 0.011049 1.244179 1.307733 -0.100210 0.261552 1.143035 -0.085243 1.281768 0.000007 27 H 14.600774 10.237401 8.098202 0.158447 0.859454 0.60478770E+01 0.56045282E+02 1.570831 1.494194 -0.906051 2.468562 0.998714 3.370248 9.541026 0.477450 1.384338 -0.686677 0.011045 0.013063 -0.016277 0.023613 -0.006249 -0.006213 -0.001547 -0.007817 0.003850 -0.011132 0.003663 0.007469 1.599802 1.460427 0.156634 -0.362847 1.417705 -0.300369 1.921273 0.000014 28 H 14.950587 9.548604 9.463094 0.155723 0.956489 0.69872194E+01 0.64966345E+02 1.502429 1.466166 -0.702644 2.566540 0.999966 2.922207 7.445515 0.570991 1.153701 -0.742621 0.019624 -0.001534 0.012456 0.023293 -0.009806 0.005283 0.004375 0.008458 0.003951 -0.014149 0.003575 0.010574 1.496417 1.685332 -0.194508 0.270283 1.306678 -0.105495 1.497241 0.000016 29 H 13.729182 9.042691 8.618732 0.144251 0.987731 0.72235485E+01 0.68575545E+02 1.597989 1.537150 -0.816430 2.497620 0.999603 3.210926 8.610843 0.525986 1.226629 -0.722252 -0.010685 -0.015787 -0.007255 0.020397 -0.000622 -0.003784 0.008252 -0.004299 -0.019002 -0.011387 0.001192 0.010195 1.615323 1.549553 0.390395 0.116449 1.925707 0.244321 1.370708 0.000009 30 H 12.204078 10.840373 11.188999 0.158180 0.924891 0.66192955E+01 0.61026821E+02 1.495972 1.447583 -0.681525 2.577297 0.999985 2.936554 7.574678 0.559617 1.187153 -0.733611 -0.014968 0.016556 0.007108 0.023424 -0.007190 -0.008389 -0.000207 -0.002120 0.003354 -0.011594 0.000964 0.010630 1.498514 1.404261 -0.246434 -0.227406 1.646501 0.205190 1.444781 0.000009 31 H 12.238412 9.411895 10.543734 0.154900 0.955795 0.68333160E+01 0.63986776E+02 1.559944 1.491549 -0.883553 2.475766 0.999365 3.176810 8.465541 0.535763 1.220885 -0.722984 -0.014926 -0.014886 -0.007144 0.022258 0.007495 -0.005085 -0.002282 -0.006301 -0.003304 -0.008926 -0.001727 0.010653 1.583491 1.490087 0.439396 0.054298 1.822073 0.094761 1.438311 0.000006 32 H 13.454719 9.918046 11.394093 0.153197 0.984765 0.71964244E+01 0.67445672E+02 1.532437 1.487941 -0.720065 2.553717 0.999956 2.975222 7.625125 0.566477 1.153682 -0.742196 0.017300 -0.004361 0.014614 0.023062 -0.002015 0.003084 -0.009169 0.015534 0.015937 -0.014653 0.003071 0.011582 1.534528 1.540517 -0.083074 0.298161 1.326471 -0.192794 1.736597 0.000014 33 H 14.932824 12.368066 5.135737 0.292072 0.504103 0.31928072E+01 0.25855361E+02 1.214671 1.178659 -1.174459 2.425791 0.998987 2.850714 8.182455 0.463547 1.631679 -0.642843 0.020701 0.010380 0.014623 0.027388 0.003753 0.003375 0.000440 -0.012229 0.014980 -0.010315 0.003761 0.006555 1.241401 1.469215 0.148908 0.229552 1.093966 0.089020 1.161020 0.000007 34 H 13.496165 12.461542 4.959429 0.292865 0.496648 0.31066505E+01 0.24960561E+02 1.198878 1.159650 -1.068766 2.478429 0.999609 2.803455 7.988385 0.469625 1.623278 -0.644334 -0.020080 0.012846 0.008079 0.025169 -0.001219 -0.004570 -0.001330 -0.017463 0.009071 -0.011793 0.004187 0.007606 1.229069 1.502993 -0.237309 -0.129787 1.129665 0.067356 1.054549 0.000008 35 H 10.173001 1.027448 3.190346 0.170344 0.953822 0.72428755E+01 0.69548530E+02 1.638971 1.604874 -0.878948 2.497811 0.999080 3.201118 8.942204 0.478329 1.333528 -0.699759 0.003758 0.028162 -0.005246 0.028891 0.002873 -0.002262 -0.007608 -0.024993 0.018628 -0.016025 0.000029 0.015996 1.636134 1.428435 0.062612 -0.010239 2.110933 -0.069572 1.369034 0.000019 36 H 5.155424 11.968019 2.954069 0.153916 0.963703 0.68970261E+01 0.64987419E+02 1.600741 1.524033 -0.855484 2.490046 0.999336 3.184900 8.623235 0.514731 1.262868 -0.714096 0.021812 -0.005292 -0.007382 0.023628 -0.009374 -0.003058 -0.002011 0.005564 0.017545 -0.013322 0.005417 0.007905 1.639011 2.080786 -0.292193 -0.329920 1.372127 0.078980 1.464119 0.000017 37 H 13.678184 12.075793 2.765766 0.145658 0.979706 0.71250017E+01 0.67799672E+02 1.626744 1.555413 -0.821754 2.498881 0.999354 3.270595 8.948916 0.505505 1.273321 -0.711406 -0.015259 -0.004520 -0.013472 0.020851 0.008725 0.001310 -0.001154 0.004207 0.033763 -0.014715 0.003335 0.011380 1.658447 2.036842 0.176050 0.471846 1.306680 0.103727 1.631818 0.000014 38 H 13.991580 10.510097 5.893744 0.150324 0.861028 0.62518709E+01 0.58183138E+02 1.551716 1.503815 -0.810058 2.512880 0.999146 3.316600 9.286095 0.485187 1.356470 -0.692965 -0.005401 -0.002308 0.021820 0.022597 -0.000430 -0.004719 -0.001274 -0.021816 0.017792 -0.014962 0.006236 0.008725 1.561003 1.299300 0.038231 -0.122294 1.298735 -0.179072 2.084974 0.000011 39 H 13.351544 10.282305 4.480877 0.154001 0.974104 0.71993978E+01 0.68503148E+02 1.608679 1.556155 -0.825018 2.507463 0.999504 3.179407 8.623815 0.510330 1.261365 -0.714986 -0.021171 -0.006600 -0.009290 0.024043 0.003006 0.009622 -0.000785 -0.007197 -0.018133 -0.013610 0.004891 0.008719 1.622202 1.934499 0.311744 0.299945 1.491006 0.086970 1.441100 0.000017 40 H 14.904569 10.179218 4.663182 0.146004 0.963887 0.70290835E+01 0.66563268E+02 1.599175 1.537547 -0.841341 2.489837 0.999374 3.238870 8.798512 0.512839 1.261216 -0.714150 0.016664 -0.009785 -0.005251 0.020025 -0.000304 -0.006543 -0.003425 -0.012444 -0.024756 -0.012810 0.001786 0.011024 1.622484 2.022396 -0.408542 -0.193247 1.544044 0.081460 1.301013 0.000009 41 H 5.328717 3.778187 2.202058 0.294767 0.534690 0.32719605E+01 0.26603090E+02 1.251310 1.181949 -1.118573 2.444655 0.999121 2.864305 8.181650 0.470502 1.601107 -0.647249 -0.011513 -0.015074 -0.006191 0.019953 -0.007401 -0.005702 -0.000577 -0.004568 0.002990 -0.010459 0.001833 0.008626 1.294012 1.228140 0.322998 0.112950 1.537085 0.196694 1.116812 0.000005 42 H 6.459753 4.242626 2.987651 0.294894 0.520061 0.33497518E+01 0.27394767E+02 1.230294 1.199929 -1.150887 2.438518 0.999198 2.829931 8.105821 0.464645 1.611870 -0.646196 0.019486 -0.003771 0.018785 0.027328 -0.003368 -0.004830 0.000644 0.006779 0.026705 -0.009326 -0.001722 0.011049 1.244179 1.307733 -0.100210 0.261552 1.143035 -0.085243 1.281768 0.000007 43 H 4.584247 5.010321 3.895580 0.158446 0.859454 0.60478760E+01 0.56045271E+02 1.570832 1.494194 -0.906052 2.468562 0.998714 3.370248 9.541026 0.477450 1.384339 -0.686677 -0.011045 -0.013063 0.016277 0.023613 -0.006249 -0.006213 -0.001547 -0.007817 0.003850 -0.011132 0.003663 0.007469 1.599802 1.460427 0.156634 -0.362847 1.417705 -0.300369 1.921273 0.000014 44 H 4.234434 5.699118 2.530688 0.155724 0.956488 0.69872051E+01 0.64966167E+02 1.502426 1.466163 -0.702644 2.566540 0.999966 2.922205 7.445503 0.570992 1.153699 -0.742621 -0.019624 0.001534 -0.012456 0.023294 -0.009806 0.005283 0.004375 0.008458 0.003951 -0.014149 0.003575 0.010574 1.496414 1.685329 -0.194507 0.270283 1.306676 -0.105494 1.497238 0.000016 45 H 5.455839 6.205031 3.375050 0.144249 0.987733 0.72235634E+01 0.68575724E+02 1.597992 1.537152 -0.816432 2.497618 0.999603 3.210929 8.610854 0.525985 1.226630 -0.722252 0.010685 0.015787 0.007255 0.020397 -0.000622 -0.003784 0.008252 -0.004300 -0.019002 -0.011387 0.001192 0.010195 1.615325 1.549556 0.390396 0.116449 1.925710 0.244322 1.370710 0.000009 46 H 6.980943 4.407349 0.804783 0.158179 0.924892 0.66193017E+01 0.61026900E+02 1.495974 1.447585 -0.681525 2.577297 0.999985 2.936555 7.574685 0.559616 1.187154 -0.733610 0.014968 -0.016556 -0.007108 0.023424 -0.007190 -0.008389 -0.000207 -0.002120 0.003354 -0.011594 0.000964 0.010630 1.498516 1.404263 -0.246434 -0.227406 1.646503 0.205190 1.444782 0.000009 47 H 6.946609 5.835827 1.450048 0.154900 0.955795 0.68333209E+01 0.63986835E+02 1.559944 1.491549 -0.883554 2.475766 0.999365 3.176811 8.465545 0.535763 1.220885 -0.722984 0.014926 0.014886 0.007144 0.022258 0.007495 -0.005085 -0.002282 -0.006301 -0.003304 -0.008926 -0.001727 0.010653 1.583491 1.490088 0.439396 0.054298 1.822074 0.094761 1.438312 0.000006 48 H 5.730302 5.329676 0.599689 0.153198 0.984764 0.71964158E+01 0.67445562E+02 1.532435 1.487939 -0.720065 2.553717 0.999956 2.975221 7.625117 0.566478 1.153680 -0.742196 -0.017300 0.004361 -0.014614 0.023062 -0.002015 0.003084 -0.009169 0.015534 0.015937 -0.014653 0.003071 0.011582 1.534526 1.540515 -0.083074 0.298161 1.326469 -0.192794 1.736594 0.000014 49 H 4.252197 2.879656 6.858045 0.292071 0.504102 0.31928055E+01 0.25855346E+02 1.214671 1.178659 -1.174459 2.425791 0.998987 2.850714 8.182456 0.463546 1.631680 -0.642843 -0.020701 -0.010380 -0.014623 0.027388 0.003753 0.003375 0.000440 -0.012229 0.014980 -0.010315 0.003761 0.006555 1.241401 1.469215 0.148908 0.229552 1.093966 0.089020 1.161020 0.000007 50 H 5.688856 2.786180 7.034353 0.292865 0.496648 0.31066505E+01 0.24960561E+02 1.198878 1.159650 -1.068766 2.478429 0.999609 2.803455 7.988385 0.469625 1.623278 -0.644334 0.020080 -0.012846 -0.008079 0.025169 -0.001219 -0.004570 -0.001330 -0.017462 0.009071 -0.011793 0.004187 0.007606 1.229069 1.502993 -0.237309 -0.129787 1.129665 0.067356 1.054549 0.000007 51 H 9.012020 14.220274 8.803436 0.170344 0.953821 0.72428723E+01 0.69548497E+02 1.638971 1.604874 -0.878947 2.497811 0.999080 3.201117 8.942203 0.478329 1.333529 -0.699759 -0.003758 -0.028161 0.005246 0.028891 0.002873 -0.002262 -0.007608 -0.024993 0.018628 -0.016025 0.000029 0.015996 1.636134 1.428436 0.062612 -0.010239 2.110934 -0.069572 1.369034 0.000019 52 H 3.954597 3.279703 9.039713 0.153916 0.963704 0.68970396E+01 0.64987574E+02 1.600742 1.524034 -0.855485 2.490045 0.999336 3.184903 8.623243 0.514731 1.262867 -0.714097 -0.021812 0.005292 0.007382 0.023628 -0.009374 -0.003058 -0.002011 0.005564 0.017545 -0.013322 0.005417 0.007905 1.639012 2.080787 -0.292193 -0.329920 1.372128 0.078980 1.464120 0.000017 53 H 5.506837 3.171929 9.228016 0.145658 0.979705 0.71249994E+01 0.67799652E+02 1.626744 1.555414 -0.821754 2.498881 0.999354 3.270595 8.948919 0.505505 1.273322 -0.711406 0.015259 0.004520 0.013472 0.020851 0.008725 0.001310 -0.001154 0.004207 0.033763 -0.014715 0.003335 0.011380 1.658447 2.036843 0.176051 0.471846 1.306681 0.103727 1.631818 0.000014 54 H 5.193441 4.737625 6.100038 0.150324 0.861028 0.62518758E+01 0.58183196E+02 1.551717 1.503816 -0.810057 2.512880 0.999146 3.316601 9.286099 0.485186 1.356470 -0.692965 0.005401 0.002308 -0.021820 0.022597 -0.000430 -0.004719 -0.001274 -0.021816 0.017792 -0.014962 0.006236 0.008725 1.561004 1.299300 0.038231 -0.122295 1.298736 -0.179072 2.084976 0.000011 55 H 5.833477 4.965417 7.512905 0.153999 0.974106 0.71994170E+01 0.68503379E+02 1.608682 1.556157 -0.825019 2.507463 0.999504 3.179411 8.623830 0.510329 1.261365 -0.714986 0.021171 0.006600 0.009290 0.024043 0.003006 0.009622 -0.000785 -0.007197 -0.018133 -0.013610 0.004891 0.008719 1.622205 1.934503 0.311745 0.299946 1.491009 0.086970 1.441102 0.000017 56 H 4.280452 5.068504 7.330600 0.146001 0.963889 0.70291008E+01 0.66563480E+02 1.599179 1.537550 -0.841343 2.489836 0.999374 3.238874 8.798529 0.512837 1.261218 -0.714150 -0.016664 0.009785 0.005251 0.020025 -0.000304 -0.006543 -0.003425 -0.012444 -0.024756 -0.012810 0.001786 0.011024 1.622488 2.022401 -0.408543 -0.193248 1.544047 0.081460 1.301016 0.000009 57 C 11.595069 5.143293 6.097639 -0.180091 39.070185 0.57239752E+03 0.14374857E+05 10.117247 8.040290 -0.256120 1.894986 0.997899 30.640171 90.214876 0.575869 0.423523 -1.062668 -0.028875 0.107947 0.026009 0.114729 -0.003769 0.003953 -0.012243 0.100854 0.020059 -0.056239 0.008524 0.047715 11.880339 6.305192 -1.862515 -0.632982 19.394605 0.755381 9.941220 0.000015 58 C 11.612457 6.106397 5.118946 -0.081138 30.706802 0.41723204E+03 0.97512092E+04 8.633815 6.900055 0.071289 2.003666 0.999505 29.043911 84.444648 0.612444 0.427916 -1.052379 -0.032439 0.003046 0.027850 0.042863 -0.001222 -0.000823 0.008943 0.037117 0.087227 -0.034388 0.004015 0.030373 9.774392 5.396637 -1.507008 -0.638936 15.833010 0.342511 8.093529 0.000037 59 C 11.449998 7.454653 5.466766 -0.114544 30.774343 0.42110834E+03 0.98441978E+04 8.581855 6.879123 0.038109 1.984474 0.999714 29.232472 84.430793 0.621750 0.421409 -1.058606 -0.028459 -0.029411 0.009331 0.041976 0.004644 0.004953 -0.027658 0.001430 0.008078 -0.029057 0.000972 0.028085 9.666675 5.113864 -1.169908 -0.571296 15.732969 1.089974 8.153192 0.000027 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-0.004289 0.021932 11.852020 20.576679 1.540291 1.923210 8.363616 0.966083 6.615763 0.000037 104 O 16.459455 11.928612 7.388170 -0.776924 44.920533 0.72054045E+03 0.18604635E+05 10.055362 8.261377 0.135147 2.059481 0.995832 30.471532 82.539907 0.667829 0.355204 -1.144012 -0.017599 -0.016495 0.048731 0.054374 -0.011177 -0.014225 -0.004712 0.039729 -0.025932 -0.023935 -0.007280 0.031215 11.977313 14.750429 -3.835601 -5.875379 10.500390 3.059331 10.681119 0.000040 105 O 6.998795 12.520557 5.044585 -0.789713 45.614043 0.85772030E+03 0.23122485E+05 10.128892 9.081675 -0.200771 1.953706 0.993456 31.058997 85.838192 0.630086 0.360593 -1.140227 -0.029278 0.008390 -0.045277 0.054567 -0.006680 0.015339 -0.009055 0.025934 0.039257 -0.022178 -0.005929 0.028106 11.053849 10.065233 -0.337338 0.407029 11.443649 -3.884382 11.652666 0.000026 106 O 8.142632 5.184371 5.822981 -0.581809 38.853308 0.58503350E+03 0.14351021E+05 9.087092 7.441572 0.313541 2.149767 0.996138 27.869004 73.778931 0.703435 0.354960 -1.143264 0.009662 0.031254 -0.021501 0.039147 0.014654 0.006969 -0.052962 -0.003385 -0.063928 -0.062909 0.010394 0.052515 10.644846 6.352087 -0.865928 0.273298 17.467591 -4.031109 8.114860 0.000030 107 O 8.281616 5.675116 3.684490 -0.606957 29.809390 0.49834128E+03 0.11745926E+05 7.474167 6.837507 0.758181 2.274602 0.997879 28.174863 73.153716 0.738662 0.351803 -1.145631 0.018043 -0.003827 0.031842 0.036799 0.024762 0.010498 0.060739 0.133888 0.099168 -0.111553 0.036270 0.075283 7.664485 5.615787 0.380605 0.797517 7.491686 1.964811 9.885983 0.000039 108 O 13.842119 13.307720 7.650834 -0.789420 48.364365 0.82819583E+03 0.22099996E+05 10.459509 8.849307 0.078191 2.037635 0.994929 30.881337 84.513853 0.647337 0.354582 -1.146683 0.025337 -0.030988 -0.038303 0.055402 -0.009823 -0.001721 0.000240 0.017753 -0.048607 -0.016297 -0.005118 0.021415 12.031639 20.199532 -2.509755 -0.983047 7.964604 0.634723 7.930780 0.000021 109 O 11.480888 12.759606 8.147376 -0.778476 42.437274 0.73153947E+03 0.18964774E+05 9.681569 8.346960 0.064864 2.037391 0.995320 30.585357 83.078916 0.661525 0.357150 -1.142182 -0.039722 -0.028030 0.031884 0.058139 0.019940 -0.000640 -0.011179 0.034169 -0.012137 -0.028342 -0.000818 0.029160 11.058457 12.069930 4.446303 2.963350 12.129510 2.349694 8.975931 0.000024 110 O 7.697098 2.580610 6.953995 -0.781164 45.886289 0.85282970E+03 0.22963301E+05 10.186273 9.073849 -0.231181 1.947121 0.993593 30.898100 85.409514 0.628322 0.362036 -1.138817 -0.028383 0.034387 -0.027295 0.052279 -0.011134 0.008054 -0.011309 0.008633 -0.065720 -0.026267 -0.000202 0.026469 11.206119 9.970564 -0.972903 1.274875 10.378031 -3.810958 13.269760 0.000027 111 O 3.099077 1.010629 2.236840 -0.593585 38.923129 0.56345819E+03 0.13673746E+05 9.055645 7.256816 0.389521 2.170791 0.996867 27.843801 72.988243 0.720143 0.350479 -1.148477 0.006148 0.017838 -0.034087 0.038960 -0.020725 -0.023104 -0.044727 0.043487 0.085800 -0.069901 0.015317 0.054584 10.717400 7.153709 1.022269 -2.940233 6.305792 -0.896412 18.692699 0.000034 112 O 4.089159 2.753547 1.290531 -0.600537 32.430911 0.49396771E+03 0.11617159E+05 8.014141 6.831198 0.671160 2.258256 0.997619 27.781057 72.050584 0.735154 0.354264 -1.143642 -0.021793 -0.031958 0.008145 0.039530 0.017637 0.035107 0.022136 0.012266 -0.294228 -0.107893 0.030396 0.077498 8.637201 6.933354 3.487142 1.213619 11.606886 2.414988 7.371363 0.000039 113 N 13.378360 10.740922 9.566241 -0.121449 21.579264 0.33242368E+03 0.73421789E+04 6.957870 6.211838 -0.804881 1.833238 0.993396 25.068139 70.920041 0.637079 0.435291 -1.047595 0.026482 -0.146404 0.047850 0.156285 -0.033346 -0.070668 -0.004217 0.018222 0.104797 -0.077914 -0.011728 0.089642 7.353271 6.561522 0.137112 -1.100887 7.562407 0.217235 7.935885 0.000016 114 N 14.236617 12.044591 4.664382 -0.112434 20.210877 0.32842391E+03 0.72353414E+04 6.646788 6.171035 -0.785971 1.839249 0.993715 24.991869 70.723321 0.639395 0.434823 -1.047381 0.006472 -0.104935 -0.111629 0.153343 0.014982 -0.018230 -0.043215 -0.106602 0.085878 -0.071485 -0.009506 0.080991 6.935623 6.691139 0.061321 -0.121012 7.226760 -0.926764 6.888969 0.000012 115 N 5.806661 4.506800 2.427541 -0.121449 21.579264 0.33242369E+03 0.73421792E+04 6.957870 6.211838 -0.804881 1.833239 0.993396 25.068139 70.920040 0.637079 0.435291 -1.047595 -0.026482 0.146404 -0.047850 0.156285 -0.033346 -0.070668 -0.004217 0.018222 0.104797 -0.077914 -0.011728 0.089642 7.353271 6.561522 0.137113 -1.100888 7.562407 0.217236 7.935885 0.000016 116 N 4.948404 3.203131 7.329400 -0.112434 20.210879 0.32842397E+03 0.72353429E+04 6.646788 6.171035 -0.785971 1.839249 0.993715 24.991870 70.723325 0.639395 0.434823 -1.047381 -0.006472 0.104935 0.111629 0.153343 0.014982 -0.018230 -0.043215 -0.106602 0.085878 -0.071485 -0.009506 0.080990 6.935623 6.691139 0.061321 -0.121012 7.226761 -0.926764 6.888969 0.000011 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.002426 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= 29991 The rms potential error without charges in kcal/mol is= 7.24230 The rms potential error with partial charges in kcal/mol is= 1.27687 The RRMSE value at monopole order= 0.17631 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.27499 The RRMSE value at monopole order with cloud penetration is= 0.17605 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.51308 The RRMSE value at dipole order= 0.07084 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.49516 The RRMSE value at dipole order with cloud penetration= 0.06837 ****************************************************** 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.