124 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 10.935700 0.000000 0.000000 }, { -1.753518 10.794198 0.000000 }, { -2.498443 -2.937067 11.842971 }] Zn 6.511332 2.573552 4.456510 0.856583 Zn 6.436788 2.485921 1.464976 0.856583 Zn 0.172407 5.283579 7.386461 0.856583 Zn 0.246951 5.371210 10.377995 0.856583 H -1.949190 1.873815 9.462534 0.162043 H 8.187909 0.420789 9.924410 0.155564 H -1.649861 0.425914 8.597997 0.150269 H 3.953818 1.256650 5.992543 0.210484 H 3.641670 0.917984 7.318956 0.204075 H 3.698476 2.265176 6.939981 0.213409 H 8.275861 2.187692 6.834579 0.338963 H -0.242316 2.383958 1.042181 0.117817 H 2.028949 2.182031 0.911909 0.112666 H 2.310908 2.837451 4.867461 0.117148 H 0.021087 2.817017 4.997734 0.115609 H 3.272400 8.012103 8.301923 0.162043 H 6.332089 -1.760837 7.840047 0.155564 H 4.749563 7.948816 9.166460 0.150269 H 4.828115 2.284438 11.771913 0.210484 H 5.112347 2.646852 10.445500 0.204075 H 3.791695 2.374761 10.824475 0.213409 H 4.602152 -2.130971 10.929878 0.338963 H 5.540995 9.182582 4.879304 0.117817 H 6.104501 6.973085 5.009577 0.112666 H 5.502774 6.589679 1.054024 0.117147 H 5.155775 8.853147 0.923752 0.115609 H 8.632929 5.983316 2.380437 0.162043 H -1.504170 7.436342 1.918561 0.155564 H 8.333600 7.431217 3.244974 0.150269 H 2.729921 6.600481 5.850428 0.210484 H 3.042069 6.939147 4.524015 0.204075 H 2.985263 5.591955 4.902990 0.213409 H -1.592122 5.669439 5.008392 0.338963 H 6.926055 5.473173 10.800790 0.117817 H 4.654790 5.675100 10.931062 0.112666 H 4.372831 5.019680 6.975510 0.117148 H 6.662652 5.040114 6.845237 0.115609 H 3.411339 -0.154972 3.541048 0.162043 H 0.351650 9.617968 4.002924 0.155564 H 1.934176 -0.091685 2.676511 0.150269 H 1.855624 5.572693 0.071058 0.210484 H 1.571392 5.210279 1.397471 0.204075 H 2.892044 5.482370 1.018496 0.213409 H 2.081587 9.988102 0.913093 0.338963 H 1.142744 -1.325451 6.963667 0.117817 H 0.579238 0.884046 6.833394 0.112666 H 1.180965 1.267452 10.788947 0.117148 H 1.527964 -0.996016 10.919219 0.115609 C 6.108859 0.980060 8.343491 -0.170010 C 9.047568 2.646734 3.170363 0.594393 C -0.383225 2.593951 3.068514 -0.018027 C 0.225148 2.429552 1.833292 -0.117607 C 1.612838 2.392212 1.744470 -0.112095 C 2.400949 2.517523 2.873105 -0.032644 C 3.906908 2.455693 2.789020 0.580834 C 1.790940 2.687199 4.103589 -0.100874 C 0.405230 2.712211 4.204255 -0.121282 C 7.434100 1.300996 8.198889 0.247978 C -2.380238 0.981425 9.113166 -0.470620 C 4.043217 1.487728 6.819183 -0.644288 C 5.484645 1.523845 7.169735 0.264306 C 5.446683 0.201632 9.420965 -0.170011 C 6.771234 -0.029232 2.751122 0.594393 C 5.311125 9.287996 2.852972 -0.018027 C 5.570948 8.713856 4.088194 -0.117606 C 5.830318 7.350109 4.177016 -0.112095 C 5.833000 6.552103 3.048381 -0.032644 C 6.135508 5.075544 3.132466 0.580834 C 5.567706 7.127011 1.817896 -0.100874 C 5.320822 8.490780 1.717231 -0.121282 C 5.342399 -1.157922 9.565568 0.247978 C 4.084126 8.580667 8.651290 -0.470620 C 4.614362 2.159143 10.945274 -0.644288 C 4.809843 0.730575 10.594722 0.264306 C 0.574880 6.877071 3.499480 -0.170010 C -2.363829 5.210397 8.672608 0.594393 C 7.066964 5.263180 8.774457 -0.018027 C 6.458591 5.427579 10.009679 -0.117607 C 5.070901 5.464919 10.098501 -0.112095 C 4.282790 5.339608 8.969866 -0.032644 C 2.776831 5.401438 9.053951 0.580834 C 4.892799 5.169932 7.739382 -0.100875 C 6.278509 5.144920 7.638716 -0.121282 C -0.750361 6.556135 3.644082 0.247978 C 9.063977 6.875706 2.729805 -0.470620 C 2.640522 6.369403 5.023788 -0.644288 C 1.199094 6.333286 4.673236 0.264306 C 1.237056 7.655499 2.422006 -0.170011 C -0.087495 7.886363 9.091849 0.594394 C 1.372614 -1.430865 8.989999 -0.018027 C 1.112791 -0.856725 7.754777 -0.117607 C 0.853421 0.507022 7.665955 -0.112095 C 0.850739 1.305028 8.794590 -0.032644 C 0.548231 2.781587 8.710505 0.580834 C 1.116033 0.730120 10.025075 -0.100875 C 1.362917 -0.633649 10.125740 -0.121282 C 1.341340 9.015053 2.277403 0.247978 C 2.599613 -0.723536 3.191681 -0.470620 C 2.069377 5.697988 0.897697 -0.644288 C 1.873896 7.126556 1.248249 0.264306 N 6.473580 2.049018 6.410955 -0.212054 N 7.610783 1.927789 7.077359 -0.215557 N 4.450039 -0.329774 11.353501 -0.212054 N 4.752047 -1.432824 10.687097 -0.215557 N 0.210159 5.808113 5.432016 -0.212054 N -0.927044 5.929342 4.765612 -0.215557 N 2.233700 8.186905 0.489470 -0.212054 N 1.931692 9.289955 1.155874 -0.215557 O 8.391012 2.583255 2.113615 -0.570822 O 8.547927 2.776460 4.330382 -0.554324 O 4.549299 2.543915 3.853940 -0.554929 O 4.412183 2.295052 1.637883 -0.547008 O 6.728614 0.629007 3.807870 -0.570822 O 6.563070 0.443143 1.591103 -0.554325 O 6.151434 4.427319 2.067546 -0.554929 O 6.375090 4.602566 4.283603 -0.547008 O -1.707273 5.273876 9.729356 -0.570822 O -1.864188 5.080671 7.512589 -0.554324 O 2.134440 5.313216 7.989031 -0.554929 O 2.271556 5.562079 10.205088 -0.547008 O -0.044875 7.228124 8.035101 -0.570822 O 0.120669 7.413988 10.251868 -0.554325 O 0.532305 3.429812 9.775425 -0.554929 O 0.308649 3.254565 7.559368 -0.547008 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 6.511332 2.573552 4.456510 0.856583 96.883624 0.18875617E+04 0.60337874E+05 17.900951 14.821813 0.337406 1.959981 0.997138 47.090769 129.840742 0.439020 0.436448 -1.116610 -0.013494 0.003096 0.000826 0.013869 -0.001650 -0.011304 0.021933 0.036268 -0.316452 -0.109500 0.037634 0.071866 20.854352 19.997028 -0.387032 0.366111 21.203696 -2.147724 21.362333 0.000002 2 Zn 6.436788 2.485921 1.464976 0.856583 96.883629 0.18875618E+04 0.60337877E+05 17.900951 14.821813 0.337406 1.959981 0.997138 47.090772 129.840753 0.439020 0.436448 -1.116610 -0.005220 0.012823 -0.000826 0.013869 -0.007305 0.023462 -0.007641 -0.033359 -0.316452 -0.109500 0.037634 0.071866 20.854354 21.295200 -0.176144 -2.178637 19.905544 0.016990 21.362317 0.000002 3 Zn 0.172407 5.283579 7.386461 0.856583 96.883619 0.18875616E+04 0.60337871E+05 17.900950 14.821812 0.337406 1.959981 0.997138 47.090767 129.840734 0.439020 0.436448 -1.116610 0.013494 -0.003096 -0.000826 0.013869 -0.001650 -0.011304 0.021933 0.036268 -0.316452 -0.109500 0.037634 0.071866 20.854351 19.997027 -0.387032 0.366112 21.203694 -2.147724 21.362331 0.000002 4 Zn 0.246951 5.371210 10.377995 0.856583 96.883625 0.18875617E+04 0.60337874E+05 17.900951 14.821813 0.337406 1.959981 0.997138 47.090771 129.840751 0.439020 0.436448 -1.116610 0.005220 -0.012823 0.000826 0.013869 -0.007305 0.023462 -0.007641 -0.033358 -0.316452 -0.109500 0.037634 0.071865 20.854353 21.295200 -0.176144 -2.178637 19.905544 0.016990 21.362316 0.000002 5 H -1.949190 1.873815 9.462534 0.162043 1.059410 0.83395104E+01 0.83203230E+02 1.760365 1.718135 -1.083474 2.363400 0.997782 3.608706 10.377725 0.462489 1.327411 -0.698445 0.006889 0.024166 0.004710 0.025566 0.004367 0.002300 0.002586 -0.014243 -0.002937 -0.008207 -0.001550 0.009757 1.768663 1.788678 0.375454 0.214204 1.974509 0.252201 1.542802 0.000001 6 H 8.187909 0.420789 9.924410 0.155564 1.125794 0.88849206E+01 0.88393279E+02 1.700641 1.668591 -1.086503 2.339705 0.999171 3.438058 9.288566 0.523917 1.175107 -0.733629 -0.008898 -0.010925 0.014197 0.020002 -0.000729 0.001470 -0.007312 -0.005478 0.018220 -0.005977 -0.005045 0.011021 1.687925 1.577488 0.165470 -0.156827 1.572161 -0.352010 1.914127 0.000002 7 H -1.649861 0.425914 8.597997 0.150269 1.271933 0.10413134E+02 0.10873586E+03 1.903360 1.849914 -1.245729 2.259899 0.998683 3.792266 10.800382 0.475951 1.232403 -0.718644 0.011663 -0.012328 -0.013685 0.021801 -0.006212 -0.000500 0.000697 -0.006671 0.013030 -0.009223 0.003716 0.005507 1.911244 2.400075 -0.402996 -0.269563 1.716088 0.181660 1.617570 0.000002 8 H 3.953818 1.256650 5.992543 0.210484 0.667252 0.43243479E+01 0.36783170E+02 1.322116 1.262506 -0.855259 2.529291 0.999994 2.862365 7.717626 0.520955 1.382220 -0.688186 0.001467 -0.002833 -0.005149 0.006058 -0.000517 -0.001224 0.003425 0.001588 -0.013564 -0.006165 0.002109 0.004057 1.345763 1.116906 0.012958 0.095837 1.112143 0.140506 1.808239 0.000001 9 H 3.641670 0.917984 7.318956 0.204075 0.657549 0.42980350E+01 0.36359018E+02 1.284221 1.239872 -0.902170 2.501397 0.999968 2.853604 7.574064 0.539820 1.341266 -0.696137 -0.000648 -0.002999 0.001986 0.003655 -0.002278 0.002023 0.003034 -0.002852 -0.002055 -0.004995 0.001028 0.003967 1.292369 1.258476 0.200430 -0.177345 1.304597 -0.268694 1.314034 0.000000 10 H 3.698476 2.265176 6.939981 0.213409 0.615076 0.40099396E+01 0.33372317E+02 1.237761 1.205337 -0.807770 2.558378 0.999964 2.757244 7.282807 0.541685 1.358659 -0.693197 -0.003172 0.006172 0.001237 0.007048 -0.001264 -0.000588 -0.000160 -0.000362 -0.000506 -0.001435 0.000027 0.001409 1.244003 1.150176 -0.206709 -0.011466 1.514081 0.069517 1.067754 -0.000001 11 H 8.275861 2.187692 6.834579 0.338963 0.416265 0.23032809E+01 0.16844906E+02 0.988182 0.944265 -1.263014 2.436924 0.999686 2.199499 5.615409 0.576915 1.451686 -0.675453 0.028199 0.009516 -0.006362 0.030434 0.001952 0.005820 -0.009118 0.025669 -0.006592 -0.017961 0.002108 0.015853 1.007569 1.182686 0.136895 -0.118282 0.894767 -0.076246 0.945254 0.000002 12 H -0.242316 2.383958 1.042181 0.117817 0.986285 0.70419434E+01 0.66381470E+02 1.578692 1.507606 -0.911548 2.448704 0.999113 3.264319 8.703550 0.536830 1.210360 -0.725168 -0.016126 -0.001050 -0.035421 0.038933 -0.000353 0.002264 0.003871 0.010794 0.042891 -0.013132 -0.001997 0.015129 1.592143 1.657654 0.018486 0.360086 1.252119 0.022040 1.866658 0.000003 13 H 2.028949 2.182031 0.911909 0.112666 1.067244 0.77906917E+01 0.75863783E+02 1.711834 1.620881 -0.945096 2.420709 0.998591 3.494079 9.694454 0.497382 1.264613 -0.712106 0.016351 -0.011285 -0.034562 0.039865 -0.002255 -0.001037 0.007789 0.009915 0.033791 -0.013348 -0.000601 0.013949 1.739946 1.684250 -0.094194 -0.360944 1.435386 0.111459 2.100203 0.000002 14 H 2.310908 2.837451 4.867461 0.117148 0.915620 0.64983989E+01 0.61141968E+02 1.609153 1.529734 -0.941982 2.433009 0.998145 3.517435 9.943178 0.482077 1.350383 -0.692871 0.018611 0.009912 0.033464 0.039553 0.002845 0.004261 0.006062 0.008413 0.037179 -0.012235 -0.003027 0.015262 1.643799 1.697057 0.011908 0.366533 1.346437 0.064323 1.887902 0.000000 15 H 0.021087 2.817017 4.997734 0.115609 0.938829 0.65841731E+01 0.62451486E+02 1.655161 1.554742 -1.314324 2.259414 0.994919 3.693061 10.647550 0.469049 1.376723 -0.686231 -0.014406 0.004965 0.031745 0.035212 -0.000857 -0.003960 0.002361 0.011097 0.020601 -0.009334 -0.000109 0.009442 1.699727 1.648774 -0.048264 -0.290147 1.357263 0.069492 2.093144 0.000001 16 H 3.272400 8.012103 8.301923 0.162043 1.059410 0.83395133E+01 0.83203265E+02 1.760365 1.718135 -1.083474 2.363400 0.997782 3.608706 10.377725 0.462489 1.327411 -0.698445 -0.022748 -0.010675 -0.004710 0.025566 0.006397 0.002184 0.002685 0.010746 -0.002937 -0.008207 -0.001550 0.009757 1.768663 1.850882 0.385559 0.214590 1.912305 0.251872 1.542802 0.000001 17 H 6.332089 -1.760837 7.840047 0.155564 1.125793 0.88849156E+01 0.88393215E+02 1.700641 1.668590 -1.086503 2.339705 0.999171 3.438058 9.288565 0.523918 1.175107 -0.733629 0.009357 0.010535 -0.014197 0.020002 0.000176 -0.007453 0.000279 0.005658 0.018220 -0.005977 -0.005045 0.011021 1.687925 1.519919 0.156118 -0.322309 1.629729 -0.211242 1.914126 0.000002 18 H 4.749563 7.948816 9.166460 0.150269 1.271932 0.10413129E+02 0.10873580E+03 1.903360 1.849914 -1.245729 2.259900 0.998683 3.792265 10.800379 0.475951 1.232404 -0.718644 0.014038 -0.009535 0.013685 0.021801 -0.004837 0.000768 -0.000381 0.010261 0.013030 -0.009223 0.003716 0.005507 1.911244 1.861240 -0.490529 0.222534 2.254920 -0.236946 1.617571 0.000002 19 H 4.828115 2.284438 11.771913 0.210484 0.667252 0.43243420E+01 0.36783109E+02 1.322115 1.262505 -0.855259 2.529291 0.999994 2.862364 7.717623 0.520955 1.382221 -0.688186 0.003032 -0.000994 0.005149 0.006058 -0.000742 0.003577 -0.000659 -0.001179 -0.013564 -0.006166 0.002109 0.004057 1.345762 1.108163 0.011538 0.123321 1.120885 0.117127 1.808237 0.000001 20 H 5.112347 2.646852 10.445500 0.204075 0.657550 0.42980388E+01 0.36359057E+02 1.284222 1.239872 -0.902170 2.501397 0.999968 2.853604 7.574064 0.539820 1.341266 -0.696137 0.002857 0.001121 -0.001986 0.003655 -0.001709 0.002670 0.002484 0.004147 -0.002055 -0.004995 0.001028 0.003967 1.292370 1.239966 0.197423 -0.236781 1.323108 -0.218135 1.314035 0.000000 21 H 3.791695 2.374761 10.824475 0.213409 0.615076 0.40099406E+01 0.33372328E+02 1.237761 1.205337 -0.807770 2.558378 0.999964 2.757244 7.282807 0.541685 1.358659 -0.693197 -0.006600 0.002141 -0.001237 0.007048 -0.001142 -0.000064 -0.000606 0.001144 -0.000506 -0.001435 0.000027 0.001409 1.244004 1.570157 -0.138482 0.070457 1.094099 -0.000171 1.067754 -0.000001 22 H 4.602152 -2.130971 10.929878 0.338963 0.416265 0.23032808E+01 0.16844906E+02 0.988182 0.944265 -1.263015 2.436924 0.999686 2.199499 5.615409 0.576915 1.451686 -0.675453 -0.004871 -0.029360 0.006362 0.030434 -0.002212 -0.009934 0.004283 -0.025585 -0.006592 -0.017961 0.002108 0.015853 1.007569 0.858836 0.084285 -0.056293 1.218617 -0.128978 0.945255 0.000002 23 H 5.540995 9.182582 4.879304 0.117817 0.986284 0.70419336E+01 0.66381359E+02 1.578691 1.507606 -0.911548 2.448704 0.999113 3.264318 8.703548 0.536830 1.210361 -0.725167 -0.001549 0.016086 0.035421 0.038933 -0.002043 0.003458 0.002855 -0.010015 0.042891 -0.013132 -0.001997 0.015129 1.592143 1.256693 -0.046650 -0.035985 1.653078 0.358960 1.866657 0.000003 24 H 6.104501 6.973085 5.009577 0.112666 1.067244 0.77906897E+01 0.75863759E+02 1.711834 1.620881 -0.945095 2.420709 0.998591 3.494079 9.694454 0.497382 1.264613 -0.712106 0.013761 -0.014330 0.034562 0.039865 -0.003709 0.007854 0.000225 -0.007978 0.033791 -0.013348 -0.000601 0.013949 1.739946 1.471601 -0.128739 0.167893 1.648035 -0.338401 2.100203 0.000002 25 H 5.502774 6.589679 1.054024 0.117147 0.915619 0.64983955E+01 0.61141931E+02 1.609154 1.529734 -0.941982 2.433009 0.998145 3.517435 9.943179 0.482077 1.350383 -0.692871 -0.006800 -0.019959 -0.033464 0.039553 0.001367 0.005300 0.005178 -0.009782 0.037179 -0.012235 -0.003027 0.015262 1.643799 1.351683 -0.044198 0.004718 1.691812 0.372104 1.887902 0.000000 26 H 5.155775 8.853147 0.923752 0.115609 0.938829 0.65841749E+01 0.62451506E+02 1.655161 1.554742 -1.314324 2.259414 0.994919 3.693061 10.647550 0.469049 1.376723 -0.686231 -0.007211 0.013423 -0.031745 0.035212 -0.002570 0.002966 -0.003530 -0.009984 0.020601 -0.009334 -0.000109 0.009442 1.699727 1.380036 -0.091921 0.115117 1.626001 -0.275249 2.093144 0.000001 27 H 8.632929 5.983316 2.380437 0.162043 1.059410 0.83395089E+01 0.83203212E+02 1.760365 1.718135 -1.083474 2.363400 0.997782 3.608706 10.377725 0.462489 1.327411 -0.698445 -0.006889 -0.024166 -0.004710 0.025566 0.004367 0.002300 0.002586 -0.014243 -0.002937 -0.008207 -0.001550 0.009757 1.768663 1.788678 0.375454 0.214204 1.974508 0.252201 1.542802 0.000001 28 H -1.504170 7.436342 1.918561 0.155564 1.125793 0.88849193E+01 0.88393260E+02 1.700641 1.668591 -1.086503 2.339705 0.999171 3.438058 9.288565 0.523918 1.175107 -0.733629 0.008898 0.010925 -0.014197 0.020002 -0.000729 0.001470 -0.007312 -0.005478 0.018220 -0.005977 -0.005045 0.011021 1.687925 1.577487 0.165470 -0.156827 1.572161 -0.352010 1.914126 0.000002 29 H 8.333600 7.431217 3.244974 0.150269 1.271934 0.10413139E+02 0.10873593E+03 1.903360 1.849914 -1.245729 2.259899 0.998683 3.792267 10.800383 0.475951 1.232403 -0.718645 -0.011663 0.012327 0.013685 0.021801 -0.006212 -0.000500 0.000697 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44.852517 0.52050381E+03 0.12684324E+05 10.671422 7.483935 0.250887 2.057187 0.999616 29.388358 83.496486 0.622867 0.403522 -1.082415 -0.061065 -0.057387 0.095837 0.127306 0.008376 -0.020006 -0.029319 0.032259 0.043231 -0.039449 -0.004333 0.043781 12.923377 12.964710 3.642062 -3.657876 9.914515 -6.791216 15.890904 0.000002 50 C 9.047568 2.646734 3.170363 0.594393 23.277623 0.25336330E+03 0.52656537E+04 7.543559 5.655082 -0.019831 2.050090 0.999564 22.438718 63.013954 0.622633 0.473331 -1.018672 -0.065600 -0.002395 0.005286 0.065856 0.004393 -0.001170 -0.007887 -0.174767 -0.090071 -0.072505 -0.030472 0.102977 8.863258 14.056884 0.272132 0.248657 4.294433 0.419060 8.238457 0.000004 51 C -0.383225 2.593951 3.068514 -0.018027 36.139075 0.43780747E+03 0.10230836E+05 9.457684 6.925076 0.065509 2.026691 0.999310 27.109439 75.747215 0.638088 0.410769 -1.076197 0.044457 -0.001267 -0.005501 0.044813 0.005902 0.002303 0.001895 -0.010780 0.023105 -0.011938 0.002746 0.009192 11.379486 19.310542 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0.998734 30.509482 91.461727 0.572100 0.445812 -1.036245 0.017419 0.000156 -0.019646 0.026257 0.001717 -0.011260 -0.005157 -0.029351 0.023887 -0.022781 0.005914 0.016868 10.602979 15.966515 -0.363611 0.569846 5.366526 0.757526 10.475896 0.000004 58 C 7.434100 1.300996 8.198889 0.247978 27.978624 0.33058120E+03 0.72478973E+04 8.140997 6.151395 0.361613 2.145142 0.998389 24.334990 67.266646 0.650836 0.429240 -1.057569 0.069479 0.014419 0.000234 0.070960 -0.001656 0.014325 -0.034888 0.010777 0.087909 -0.039044 -0.011379 0.050423 9.284733 12.515878 0.485332 2.405656 5.587705 -2.640626 9.750615 0.000000 59 C -2.380238 0.981425 9.113166 -0.470620 30.899506 0.51080572E+03 0.12399742E+05 8.103548 7.121700 0.457545 2.099055 0.999247 32.079357 91.208747 0.677651 0.372343 -1.103493 -0.037330 0.009761 -0.029874 0.048799 0.000613 0.004911 -0.015924 -0.006183 0.036397 -0.014895 -0.007772 0.022667 8.532396 11.381361 -0.252321 2.213373 6.502284 -0.489705 7.713543 0.000002 60 C 4.043217 1.487728 6.819183 -0.644288 24.298455 0.38214600E+03 0.87635560E+04 7.356153 6.552247 -0.164844 1.935465 0.995009 31.660670 92.085774 0.633976 0.421291 -1.053317 0.068932 0.003319 0.018069 0.071338 -0.004752 0.013195 0.006685 0.046532 -0.060952 -0.027441 -0.009247 0.036689 7.644491 9.745915 0.037340 0.880433 5.898150 -0.321285 7.289406 -0.000000 61 C 5.484645 1.523845 7.169735 0.264306 28.649444 0.36280487E+03 0.81281764E+04 8.308064 6.484812 0.252651 2.109010 0.998954 24.585973 68.331563 0.628975 0.434663 -1.055986 -0.078874 0.015434 -0.045866 0.092537 0.010431 0.010594 -0.003748 0.090126 -0.047273 -0.039450 -0.016120 0.055569 9.320691 13.185301 0.465575 1.452813 5.481387 -2.292131 9.295385 0.000001 62 C 5.446683 0.201632 9.420965 -0.170011 44.852558 0.52050443E+03 0.12684343E+05 10.671429 7.483941 0.250885 2.057186 0.999616 29.388371 83.496541 0.622867 0.403522 -1.082415 0.046853 0.069476 -0.095837 0.127306 0.002840 -0.025731 -0.024449 -0.035902 0.043231 -0.039448 -0.004333 0.043781 12.923386 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-0.010088 0.046035 -0.017244 0.063948 0.018281 -0.042532 -0.025764 0.068296 8.530178 9.729316 1.251654 0.289314 5.862061 -2.665800 9.999158 0.000002 107 N 2.233700 8.186905 0.489470 -0.212054 35.227344 0.47500669E+03 0.11157717E+05 8.804450 6.901345 0.448455 2.191611 0.998062 26.554217 70.782105 0.693476 0.376010 -1.117115 -0.077688 0.086760 0.136211 0.179210 -0.025316 0.004839 0.053622 -0.208886 -0.156285 -0.087003 -0.060451 0.147455 10.173780 6.136997 0.326656 -3.040982 10.293553 -0.537342 14.090790 0.000001 108 N 1.931692 9.289955 1.155874 -0.215557 25.676307 0.32919699E+03 0.72466912E+04 7.716326 6.199373 -0.440990 1.918284 0.995421 26.264658 73.963916 0.635552 0.437795 -1.047034 0.011820 -0.105285 -0.029925 0.110092 -0.019691 -0.024402 0.042674 -0.054273 0.018281 -0.042531 -0.025764 0.068295 8.530180 5.565288 0.575210 -2.677698 10.026092 -0.141892 9.999160 0.000002 109 O 8.391012 2.583255 2.113615 -0.570822 38.664453 0.58817190E+03 0.14471178E+05 9.080330 7.525808 0.249354 2.117583 0.998368 28.219127 75.221884 0.689403 0.361105 -1.136492 0.007272 -0.003283 0.023989 0.025281 0.004207 0.059584 -0.006184 -0.092858 -0.050694 -0.088310 0.032886 0.055425 10.159540 13.926905 0.798561 5.099415 5.847586 0.444666 10.704129 0.000001 110 O 8.547927 2.776460 4.330382 -0.554324 35.779232 0.55448134E+03 0.13408474E+05 8.581370 7.272069 0.456120 2.209671 0.996281 27.256287 71.435044 0.708196 0.357652 -1.142122 -0.003984 0.000226 -0.019638 0.020040 -0.000350 -0.056853 0.004040 -0.054133 0.061862 -0.072237 0.016456 0.055781 9.507405 12.095360 0.572911 -3.626562 5.767137 0.225602 10.659719 -0.000000 111 O 4.549299 2.543915 3.853940 -0.554929 39.102322 0.60437817E+03 0.14964364E+05 9.167857 7.658364 0.139887 2.098446 0.995588 27.827976 74.301883 0.679770 0.363910 -1.134821 -0.000866 0.004724 -0.019217 0.019808 0.001856 0.063433 -0.011389 -0.079249 0.018045 -0.086763 0.032980 0.053784 10.188134 13.429280 0.375234 4.425923 6.228667 0.196725 10.906455 -0.000000 112 O 4.412183 2.295052 1.637883 -0.547008 36.512480 0.57042476E+03 0.13871437E+05 8.655869 7.348536 0.500798 2.223484 0.996758 27.173907 71.071923 0.709493 0.355005 -1.145951 0.005972 0.004661 0.015316 0.017087 -0.002523 -0.053440 0.001892 -0.063199 0.049530 -0.072103 0.023027 0.049076 9.549707 11.559079 -0.186680 -3.443021 6.036873 0.518084 11.053169 -0.000001 113 O 6.728614 0.629007 3.807870 -0.570822 38.664448 0.58817188E+03 0.14471177E+05 9.080329 7.525808 0.249353 2.117583 0.998368 28.219127 75.221884 0.689403 0.361105 -1.136492 0.004407 -0.006651 -0.023989 0.025281 0.018688 -0.015658 0.057821 0.085420 -0.050694 -0.088310 0.032885 0.055425 10.159539 5.802535 -0.521245 -0.378770 13.971954 5.104732 10.704128 0.000001 114 O 6.563070 0.443143 1.591103 -0.554325 35.779243 0.55448143E+03 0.13408477E+05 8.581372 7.272069 0.456120 2.209671 0.996281 27.256289 71.435047 0.708196 0.357652 -1.142122 -0.000862 0.003896 0.019638 0.020040 0.008236 0.013104 -0.055470 0.051571 0.061862 -0.072237 0.016456 0.055781 9.507408 5.748493 -0.458139 0.804195 12.114009 -3.543463 10.659722 -0.000001 115 O 6.151434 4.427319 2.067546 -0.554929 39.102324 0.60437824E+03 0.14964366E+05 9.167857 7.658364 0.139886 2.098446 0.995588 27.827977 74.301886 0.679770 0.363910 -1.134821 -0.004802 0.000098 0.019217 0.019808 0.014304 -0.021413 0.060786 0.073998 0.018045 -0.086763 0.032980 0.053783 10.188134 6.295027 -0.783726 -0.515509 13.362918 4.400197 10.906456 -0.000000 116 O 6.375090 4.602566 4.283603 -0.547008 36.512474 0.57042477E+03 0.13871438E+05 8.655868 7.348537 0.500798 2.223484 0.996758 27.173908 71.071929 0.709493 0.355005 -1.145951 -0.003643 -0.006642 -0.015316 0.017087 0.007609 0.010437 -0.052445 0.061547 0.049530 -0.072103 0.023027 0.049076 9.549705 6.237949 -1.051095 1.063461 11.357995 -3.315393 11.053172 -0.000001 117 O -1.707273 5.273876 9.729356 -0.570822 38.664450 0.58817184E+03 0.14471176E+05 9.080329 7.525808 0.249354 2.117583 0.998368 28.219126 75.221879 0.689403 0.361105 -1.136492 -0.007272 0.003283 -0.023989 0.025281 0.004207 0.059584 -0.006184 -0.092858 -0.050694 -0.088310 0.032886 0.055425 10.159539 13.926903 0.798561 5.099415 5.847585 0.444666 10.704128 0.000001 118 O -1.864188 5.080671 7.512589 -0.554324 35.779233 0.55448138E+03 0.13408475E+05 8.581371 7.272069 0.456121 2.209671 0.996281 27.256288 71.435047 0.708196 0.357652 -1.142122 0.003984 -0.000226 0.019638 0.020040 -0.000350 -0.056853 0.004040 -0.054133 0.061862 -0.072237 0.016456 0.055781 9.507406 12.095360 0.572911 -3.626562 5.767137 0.225602 10.659720 -0.000001 119 O 2.134440 5.313216 7.989031 -0.554929 39.102323 0.60437819E+03 0.14964364E+05 9.167857 7.658364 0.139887 2.098446 0.995588 27.827976 74.301884 0.679770 0.363910 -1.134821 0.000866 -0.004724 0.019217 0.019808 0.001856 0.063433 -0.011389 -0.079249 0.018045 -0.086763 0.032980 0.053784 10.188134 13.429280 0.375234 4.425923 6.228667 0.196725 10.906456 -0.000000 120 O 2.271556 5.562079 10.205088 -0.547008 36.512484 0.57042484E+03 0.13871440E+05 8.655870 7.348537 0.500798 2.223484 0.996758 27.173908 71.071930 0.709493 0.355005 -1.145951 -0.005972 -0.004661 -0.015316 0.017087 -0.002523 -0.053440 0.001892 -0.063199 0.049530 -0.072103 0.023027 0.049076 9.549708 11.559081 -0.186680 -3.443021 6.036874 0.518084 11.053171 -0.000001 121 O -0.044875 7.228124 8.035101 -0.570822 38.664446 0.58817185E+03 0.14471176E+05 9.080329 7.525808 0.249354 2.117583 0.998368 28.219127 75.221882 0.689403 0.361105 -1.136492 -0.004407 0.006651 0.023989 0.025281 0.018688 -0.015658 0.057821 0.085420 -0.050694 -0.088310 0.032885 0.055425 10.159538 5.802535 -0.521245 -0.378770 13.971953 5.104732 10.704127 0.000001 122 O 0.120669 7.413988 10.251868 -0.554325 35.779245 0.55448148E+03 0.13408478E+05 8.581372 7.272069 0.456121 2.209671 0.996281 27.256290 71.435052 0.708196 0.357652 -1.142122 0.000862 -0.003896 -0.019638 0.020040 0.008236 0.013104 -0.055470 0.051571 0.061862 -0.072237 0.016456 0.055781 9.507408 5.748493 -0.458139 0.804195 12.114010 -3.543464 10.659723 -0.000001 123 O 0.532305 3.429812 9.775425 -0.554929 39.102323 0.60437824E+03 0.14964366E+05 9.167857 7.658364 0.139886 2.098446 0.995588 27.827977 74.301885 0.679770 0.363910 -1.134821 0.004802 -0.000098 -0.019217 0.019808 0.014304 -0.021413 0.060786 0.073998 0.018045 -0.086763 0.032980 0.053783 10.188134 6.295027 -0.783726 -0.515509 13.362918 4.400197 10.906456 -0.000000 124 O 0.308649 3.254565 7.559368 -0.547008 36.512474 0.57042477E+03 0.13871438E+05 8.655868 7.348537 0.500798 2.223484 0.996758 27.173908 71.071929 0.709493 0.355005 -1.145951 0.003643 0.006642 0.015316 0.017087 0.007609 0.010437 -0.052445 0.061546 0.049530 -0.072103 0.023027 0.049076 9.549705 6.237949 -1.051095 1.063461 11.357995 -3.315393 11.053172 -0.000001 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000143 The total net atomic charge of the unit cell is -0.000005 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= 2504 The rms potential error without charges in kcal/mol is= 2.16359 The rms potential error with partial charges in kcal/mol is= 0.37181 The RRMSE value at monopole order= 0.17185 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.35255 The RRMSE value at monopole order with cloud penetration is= 0.16295 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.44886 The RRMSE value at dipole order= 0.20746 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.41092 The RRMSE value at dipole order with cloud penetration= 0.18992 ****************************************************** 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.