110 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 14.817400 0.000000 0.000000 }, { 7.408700 12.832245 0.000000 }, { 7.408700 4.277415 12.098356 }] Zr 20.393188 11.774013 1.496567 2.107955 Zr 9.241612 5.335647 10.601789 2.107955 Zr 14.817400 2.116465 1.496567 2.107956 Zr 14.817400 14.993195 10.601789 2.107955 Zr 20.393188 5.335647 10.601789 2.107955 Zr 9.241612 11.774013 1.496567 2.107956 C 12.074699 2.909498 5.416434 -0.083015 C 12.074699 11.033164 11.160733 -0.083018 C 17.560101 14.200162 6.681922 -0.083015 C 17.560101 6.076496 0.937623 -0.083018 C 18.335051 9.690911 11.160733 -0.083015 C 11.299749 13.752745 5.416434 -0.083017 C 11.299749 7.418749 0.937623 -0.083015 C 18.335051 3.356915 6.681922 -0.083017 C 15.592350 12.169246 0.937623 -0.083018 C 8.557049 8.107412 6.681922 -0.083015 C 14.042450 4.940414 11.160733 -0.083018 C 21.077752 9.002248 5.416434 -0.083015 C 21.077751 8.107412 6.681922 -0.083015 C 14.042450 12.169246 0.937623 -0.083018 C 8.557049 9.002248 5.416434 -0.083015 C 15.592350 4.940414 11.160733 -0.083018 C 12.074699 6.076496 0.937623 -0.083016 C 12.074699 14.200162 6.681922 -0.083017 C 17.560101 11.033164 11.160733 -0.083016 C 17.560101 2.909498 5.416434 -0.083017 C 11.299749 9.690911 11.160733 -0.083018 C 18.335051 13.752745 5.416434 -0.083016 C 18.335051 7.418749 0.937623 -0.083018 C 11.299749 3.356915 6.681922 -0.083015 C 12.501440 1.337120 3.781946 0.695298 C 11.805023 1.739197 4.919192 -0.032379 C 5.092740 8.820885 0.000000 0.695305 C 4.396323 7.614654 0.000000 -0.032367 C 9.724660 2.940295 8.316410 0.695299 C 10.421077 2.538218 7.179164 -0.032380 C 2.315960 4.011360 0.000000 0.695305 C 3.012377 5.217591 0.000000 -0.032367 C 12.501440 4.011360 0.000000 0.695298 C 11.805023 5.217591 0.000000 -0.032380 C 2.315960 1.337120 3.781946 0.695305 C 3.012377 1.739197 4.919192 -0.032367 C 9.724660 8.820885 0.000000 0.695298 C 10.421077 7.614654 0.000000 -0.032380 C 5.092740 2.940295 8.316410 0.695305 C 4.396323 2.538218 7.179164 -0.032367 C 10.185481 0.000000 0.000000 0.695305 C 8.792645 0.000000 0.000000 -0.032367 C 7.408700 6.951655 8.316410 0.695299 C 7.408700 7.755809 7.179164 -0.032380 C 4.631919 0.000000 0.000000 0.695305 C 6.024755 0.000000 0.000000 -0.032367 C 7.408700 10.158005 3.781946 0.695298 C 7.408700 9.353851 4.919192 -0.032379 O 12.707402 1.218208 0.861403 -0.990896 O 7.408700 10.395829 0.861403 -0.990897 O 7.408700 4.277415 9.514147 -0.990895 O 2.109998 1.218208 0.861403 -0.990841 O 22.226100 6.713831 11.236953 -0.990896 O 16.927398 15.891452 11.236953 -0.990898 O 22.226100 12.832245 2.584209 -0.990896 O 27.524802 15.891452 11.236953 -0.990839 O 19.643427 13.031573 3.304061 -0.555771 O 19.643427 9.650704 0.913426 -0.555819 O 9.991373 4.078087 8.794295 -0.555772 O 9.991373 7.458956 11.184930 -0.555819 O 13.353441 3.827431 0.913426 -0.555771 O 16.281359 2.136997 3.304061 -0.555819 O 16.281359 13.282229 11.184930 -0.555771 O 13.353441 14.972663 8.794295 -0.555819 O 18.179468 4.923305 11.184930 -0.555819 O 21.107386 6.613739 8.794295 -0.555771 O 11.455332 12.186355 0.913426 -0.555819 O 8.527414 10.495921 3.304061 -0.555771 O 8.527414 6.613739 8.794295 -0.555771 O 11.455332 4.923305 11.184930 -0.555819 O 21.107386 10.495921 3.304061 -0.555771 O 18.179468 12.186355 0.913426 -0.555819 O 19.643427 7.458956 11.184930 -0.555771 O 19.643427 4.078087 8.794295 -0.555819 O 9.991373 9.650704 0.913426 -0.555771 O 9.991373 13.031573 3.304061 -0.555819 O 16.281359 3.827431 0.913426 -0.555819 O 13.353441 2.136997 3.304061 -0.555771 O 13.353441 13.282229 11.184930 -0.555819 O 16.281359 14.972663 8.794295 -0.555771 H 12.853354 3.599958 4.951010 0.110650 H 12.853354 11.241817 10.354620 0.110656 H 16.781446 13.509702 7.147346 0.110650 H 16.781446 5.867843 1.743736 0.110656 H 18.126422 8.912251 10.354620 0.110651 H 11.508378 12.733180 4.951010 0.110654 H 11.508378 8.197409 1.743736 0.110651 H 18.126422 4.376480 7.147346 0.110654 H 16.162375 11.599237 1.743736 0.110655 H 9.544332 7.778308 7.147346 0.110650 H 13.472425 5.510423 10.354620 0.110655 H 20.090468 9.331352 4.951010 0.110650 H 20.090468 7.778308 7.147346 0.110650 H 13.472425 11.599237 1.743736 0.110655 H 9.544332 9.331352 4.951010 0.110650 H 16.162375 5.510423 10.354620 0.110655 H 12.853354 5.867843 1.743736 0.110651 H 12.853354 13.509702 7.147346 0.110654 H 16.781446 11.241817 10.354620 0.110652 H 16.781446 3.599958 4.951010 0.110654 H 11.508378 8.912251 10.354620 0.110655 H 18.126422 12.733180 4.951010 0.110650 H 18.126422 8.197409 1.743736 0.110655 H 11.508378 4.376480 7.147346 0.110650 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 Zr 20.393188 11.774013 1.496567 2.107955 131.830484 0.26651119E+04 0.90609385E+05 21.627879 17.599718 1.773466 2.250662 0.999800 65.686698 172.359753 0.413353 0.435840 -1.144821 -0.101986 -0.058882 0.083277 0.144233 0.013799 -0.019510 -0.011264 0.015934 0.000021 -0.015938 -0.015925 0.031862 27.467525 24.996629 -4.279826 6.052711 29.938555 3.494539 27.467390 -0.042907 2 Zr 9.241612 5.335647 10.601789 2.107955 131.830441 0.26651106E+04 0.90609334E+05 21.627880 17.599718 1.773465 2.250662 0.999800 65.686713 172.359826 0.413353 0.435840 -1.144821 0.101986 0.058882 -0.083277 0.144233 0.013801 -0.019511 -0.011265 0.015936 0.000017 -0.015939 -0.015926 0.031865 27.467526 24.996624 -4.279831 6.052710 29.938555 3.494538 27.467400 -0.042905 3 Zr 14.817400 2.116465 1.496567 2.107956 131.830487 0.26651118E+04 0.90609373E+05 21.627874 17.599713 1.773469 2.250663 0.999800 65.686672 172.359641 0.413353 0.435840 -1.144821 -0.000004 0.117766 0.083274 0.144233 0.000000 -0.000000 0.022534 -0.031849 -0.000006 -0.015938 -0.015924 0.031862 27.467519 32.409505 0.000111 0.000077 22.525538 -6.989023 27.467515 -0.042908 4 Zr 14.817400 14.993195 10.601789 2.107955 131.830445 0.26651105E+04 0.90609334E+05 21.627882 17.599719 1.773464 2.250661 0.999800 65.686722 172.359867 0.413353 0.435840 -1.144821 0.000004 -0.117766 -0.083273 0.144233 0.000000 0.000000 0.022536 -0.031853 -0.000012 -0.015940 -0.015925 0.031865 27.467530 32.409518 0.000113 0.000078 22.525540 -6.989025 27.467532 -0.042903 5 Zr 20.393188 5.335647 10.601789 2.107955 131.830452 0.26651109E+04 0.90609349E+05 21.627881 17.599719 1.773465 2.250662 0.999800 65.686718 172.359844 0.413353 0.435840 -1.144821 -0.101986 0.058887 -0.083273 0.144233 -0.013793 0.019516 -0.011268 0.015927 -0.000011 -0.015940 -0.015925 0.031865 27.467528 24.996628 4.279942 -6.052633 29.938425 3.494584 27.467530 -0.042904 6 Zr 9.241612 11.774013 1.496567 2.107956 131.830477 0.26651117E+04 0.90609370E+05 21.627874 17.599713 1.773469 2.250663 0.999800 65.686677 172.359660 0.413353 0.435840 -1.144821 0.101986 -0.058886 0.083274 0.144233 -0.013791 0.019516 -0.011267 0.015925 -0.000008 -0.015939 -0.015923 0.031862 27.467518 24.996623 4.279936 -6.052633 29.938417 3.494582 27.467514 -0.042905 7 C 12.074699 2.909498 5.416434 -0.083015 39.006539 0.48367279E+03 0.11607253E+05 9.909228 7.252901 0.194765 2.024276 0.999627 29.520960 84.051392 0.625785 0.407853 -1.076298 -0.026458 -0.035126 0.007563 0.044621 -0.005936 -0.000686 -0.027807 0.046718 0.014814 -0.042693 0.018931 0.023762 12.279749 10.155417 -0.433163 -6.445875 10.561945 4.362665 16.121886 0.009106 8 C 12.074699 11.033164 11.160733 -0.083018 39.007307 0.48368198E+03 0.11607545E+05 9.909409 7.253002 0.194709 2.024260 0.999627 29.521168 84.052631 0.625776 0.407856 -1.076294 -0.026457 0.004578 0.035640 0.044622 0.002621 0.005372 -0.031296 0.036838 -0.014834 -0.042691 0.018926 0.023765 12.280022 10.155633 6.221811 -1.740274 18.246681 1.645877 8.437751 0.009044 9 C 17.560101 14.200162 6.681922 -0.083015 39.006544 0.48367285E+03 0.11607255E+05 9.909228 7.252902 0.194766 2.024277 0.999627 29.520963 84.051400 0.625785 0.407852 -1.076298 0.026458 0.035126 -0.007563 0.044621 -0.005936 -0.000686 -0.027807 0.046718 0.014814 -0.042693 0.018931 0.023762 12.279750 10.155417 -0.433163 -6.445875 10.561946 4.362666 16.121887 0.009106 10 C 17.560101 6.076496 0.937623 -0.083018 39.007302 0.48368191E+03 0.11607543E+05 9.909409 7.253002 0.194709 2.024260 0.999627 29.521165 84.052623 0.625776 0.407856 -1.076294 0.026457 -0.004579 -0.035640 0.044622 0.002621 0.005372 -0.031296 0.036838 -0.014834 -0.042691 0.018926 0.023765 12.280021 10.155632 6.221810 -1.740274 18.246679 1.645877 8.437751 0.009044 11 C 18.335051 9.690911 11.160733 -0.083015 39.006495 0.48367229E+03 0.11607238E+05 9.909223 7.252900 0.194759 2.024275 0.999627 29.520941 84.051340 0.625785 0.407853 -1.076298 0.017193 0.020625 0.035639 0.044623 0.014643 -0.029790 0.010996 -0.022969 -0.014801 -0.042694 0.018928 0.023766 12.279742 10.835439 -6.614224 2.295478 17.566179 0.684154 8.437607 0.009106 12 C 11.299749 13.752745 5.416434 -0.083017 39.007238 0.48368095E+03 0.11607515E+05 9.909398 7.252994 0.194718 2.024262 0.999627 29.521141 84.052534 0.625776 0.407856 -1.076294 -0.017192 0.040472 0.007562 0.044618 0.023200 -0.023735 0.014491 -0.013087 0.014831 -0.042691 0.018930 0.023761 12.280006 10.835645 0.040572 7.001297 9.882096 3.401067 16.122276 0.009045 13 C 11.299749 7.418749 0.937623 -0.083015 39.006493 0.48367226E+03 0.11607238E+05 9.909223 7.252900 0.194760 2.024275 0.999627 29.520940 84.051336 0.625785 0.407853 -1.076298 -0.017194 -0.020625 -0.035639 0.044623 0.014643 -0.029790 0.010996 -0.022969 -0.014801 -0.042694 0.018928 0.023766 12.279742 10.835439 -6.614224 2.295478 17.566179 0.684154 8.437607 0.009106 14 C 18.335051 3.356915 6.681922 -0.083017 39.007248 0.48368109E+03 0.11607518E+05 9.909399 7.252995 0.194718 2.024262 0.999627 29.521146 84.052549 0.625776 0.407856 -1.076294 0.017192 -0.040472 -0.007562 0.044618 0.023200 -0.023735 0.014491 -0.013087 0.014831 -0.042691 0.018930 0.023761 12.280008 10.835648 0.040572 7.001299 9.882096 3.401067 16.122280 0.009044 15 C 15.592350 12.169246 0.937623 -0.083018 39.007253 0.48368132E+03 0.11607525E+05 9.909400 7.252997 0.194714 2.024261 0.999627 29.521155 84.052581 0.625776 0.407856 -1.076294 -0.009262 0.025200 -0.035639 0.044620 -0.017268 0.024415 0.020298 -0.013878 -0.014824 -0.042691 0.018928 0.023763 12.280006 21.612124 0.392603 -0.555245 6.790145 -2.330062 8.437748 0.009044 16 C 8.557049 8.107412 6.681922 -0.083015 39.006509 0.48367265E+03 0.11607249E+05 9.909224 7.252901 0.194765 2.024276 0.999627 29.520953 84.051372 0.625785 0.407853 -1.076298 -0.043649 0.005348 -0.007565 0.044621 -0.017274 0.024415 0.013311 -0.033639 0.014821 -0.042693 0.018931 0.023763 12.279740 10.085183 0.392617 -0.555241 10.632167 -7.763612 16.121869 0.009106 17 C 14.042450 4.940414 11.160733 -0.083018 39.007255 0.48368133E+03 0.11607526E+05 9.909400 7.252996 0.194714 2.024261 0.999627 29.521156 84.052585 0.625776 0.407856 -1.076294 0.009262 -0.025200 0.035639 0.044620 -0.017268 0.024415 0.020298 -0.013878 -0.014824 -0.042691 0.018928 0.023763 12.280006 21.612125 0.392602 -0.555245 6.790145 -2.330062 8.437748 0.009044 18 C 21.077752 9.002248 5.416434 -0.083015 39.006512 0.48367249E+03 0.11607244E+05 9.909224 7.252900 0.194765 2.024276 0.999627 29.520950 84.051361 0.625785 0.407853 -1.076298 0.043648 -0.005348 0.007565 0.044621 -0.017274 0.024415 0.013311 -0.033639 0.014821 -0.042693 0.018931 0.023762 12.279743 10.085184 0.392622 -0.555248 10.632170 -7.763615 16.121874 0.009106 19 C 21.077751 8.107412 6.681922 -0.083015 39.006517 0.48367273E+03 0.11607252E+05 9.909225 7.252902 0.194765 2.024276 0.999627 29.520955 84.051382 0.625785 0.407853 -1.076298 0.043649 0.005350 -0.007563 0.044621 0.017261 -0.024424 0.013310 -0.033641 0.014814 -0.042693 0.018931 0.023763 12.279742 10.085185 -0.392611 0.555239 10.632171 -7.763614 16.121872 0.009106 20 C 14.042450 12.169246 0.937623 -0.083018 39.007258 0.48368139E+03 0.11607528E+05 9.909401 7.252997 0.194713 2.024261 0.999627 29.521157 84.052591 0.625776 0.407856 -1.076294 0.009262 0.025200 -0.035638 0.044620 0.017263 -0.024418 0.020297 -0.013881 -0.014832 -0.042691 0.018928 0.023763 12.280007 21.612127 -0.392620 0.555233 6.790146 -2.330062 8.437749 0.009044 21 C 8.557049 9.002248 5.416434 -0.083015 39.006510 0.48367267E+03 0.11607250E+05 9.909225 7.252902 0.194765 2.024276 0.999627 29.520952 84.051372 0.625785 0.407853 -1.076298 -0.043648 -0.005350 0.007563 0.044621 0.017261 -0.024424 0.013310 -0.033641 0.014814 -0.042693 0.018931 0.023763 12.279740 10.085185 -0.392614 0.555243 10.632168 -7.763612 16.121867 0.009106 22 C 15.592350 4.940414 11.160733 -0.083018 39.007262 0.48368144E+03 0.11607529E+05 9.909402 7.252998 0.194713 2.024261 0.999627 29.521159 84.052599 0.625776 0.407856 -1.076294 -0.009262 -0.025200 0.035638 0.044620 0.017263 -0.024418 0.020297 -0.013881 -0.014832 -0.042691 0.018928 0.023763 12.280008 21.612129 -0.392620 0.555233 6.790146 -2.330062 8.437749 0.009044 23 C 12.074699 6.076496 0.937623 -0.083016 39.006552 0.48367303E+03 0.11607261E+05 9.909233 7.252906 0.194755 2.024274 0.999627 29.520956 84.051396 0.625784 0.407853 -1.076298 -0.026460 -0.004577 -0.035641 0.044625 -0.002625 -0.005375 -0.031297 0.036845 -0.014804 -0.042693 0.018926 0.023767 12.279757 10.155420 -6.221622 1.740232 18.246239 1.645867 8.437611 0.009106 24 C 12.074699 14.200162 6.681922 -0.083017 39.007258 0.48368123E+03 0.11607523E+05 9.909401 7.252996 0.194718 2.024262 0.999627 29.521149 84.052563 0.625776 0.407856 -1.076294 -0.026454 0.035125 -0.007562 0.044618 0.005933 0.000683 -0.027800 0.046728 0.014831 -0.042691 0.018930 0.023761 12.280010 10.155626 0.433186 6.446064 10.562123 4.362767 16.122281 0.009044 25 C 17.560101 11.033164 11.160733 -0.083016 39.006557 0.48367310E+03 0.11607263E+05 9.909233 7.252906 0.194755 2.024274 0.999627 29.520959 84.051403 0.625784 0.407853 -1.076298 0.026460 0.004577 0.035641 0.044625 -0.002625 -0.005375 -0.031297 0.036845 -0.014803 -0.042693 0.018926 0.023767 12.279757 10.155421 -6.221622 1.740232 18.246239 1.645867 8.437611 0.009106 26 C 17.560101 2.909498 5.416434 -0.083017 39.007249 0.48368110E+03 0.11607519E+05 9.909400 7.252996 0.194718 2.024262 0.999627 29.521144 84.052550 0.625776 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13.472425 11.599237 1.743736 0.110655 2.051819 0.17664952E+02 0.20547626E+03 2.396367 2.246959 -1.272498 2.206569 0.997549 4.089684 11.357418 0.491301 1.071788 -0.762430 -0.032466 -0.029618 0.041886 0.060710 0.004607 -0.006516 -0.024270 -0.003960 0.038283 -0.021562 -0.009957 0.031519 2.443361 2.637504 0.339563 -0.480214 2.185256 -0.455471 2.507322 0.000478 101 H 9.544332 9.331352 4.951010 0.110650 2.051802 0.17664720E+02 0.20547218E+03 2.396313 2.246912 -1.272461 2.206576 0.997550 4.089684 11.357252 0.491319 1.071758 -0.762438 0.051301 0.018741 -0.026504 0.060708 0.004606 -0.006515 -0.006221 0.047079 -0.038287 -0.021558 -0.009958 0.031517 2.443304 2.829324 0.339552 -0.480199 2.121248 -0.365000 2.379342 0.000474 102 H 16.162375 5.510423 10.354620 0.110655 2.051819 0.17664956E+02 0.20547632E+03 2.396367 2.246959 -1.272498 2.206569 0.997549 4.089684 11.357419 0.491301 1.071789 -0.762430 0.032466 0.029618 -0.041886 0.060710 0.004607 -0.006516 -0.024270 -0.003960 0.038283 -0.021562 -0.009957 0.031519 2.443361 2.637504 0.339563 -0.480215 2.185256 -0.455471 2.507322 0.000478 103 H 12.853354 5.867843 1.743736 0.110651 2.051800 0.17664706E+02 0.20547200E+03 2.396313 2.246912 -1.272458 2.206576 0.997550 4.089682 11.357250 0.491318 1.071759 -0.762438 0.041881 -0.013302 0.041887 0.060708 -0.000588 0.024273 0.006493 0.009963 0.038285 -0.021559 -0.009959 0.031518 2.443304 2.592328 -0.365596 0.634536 2.230319 -0.188136 2.507266 0.000473 104 H 12.853354 13.509702 7.147346 0.110654 2.051820 0.17664963E+02 0.20547640E+03 2.396367 2.246959 -1.272499 2.206568 0.997549 4.089685 11.357417 0.491301 1.071788 -0.762430 0.041883 -0.035054 0.026508 0.060710 -0.022692 0.008647 -0.002532 -0.015561 -0.038280 -0.021561 -0.009957 0.031519 2.443361 2.592388 -0.476395 0.556220 2.358294 -0.233370 2.379400 0.000478 105 H 16.781446 11.241817 10.354620 0.110652 2.051800 0.17664704E+02 0.20547197E+03 2.396312 2.246911 -1.272458 2.206576 0.997550 4.089682 11.357250 0.491318 1.071758 -0.762438 -0.041881 0.013302 -0.041887 0.060708 -0.000588 0.024273 0.006493 0.009963 0.038285 -0.021559 -0.009959 0.031518 2.443303 2.592327 -0.365596 0.634536 2.230318 -0.188136 2.507265 0.000474 106 H 16.781446 3.599958 4.951010 0.110654 2.051820 0.17664966E+02 0.20547645E+03 2.396368 2.246960 -1.272499 2.206569 0.997549 4.089684 11.357417 0.491301 1.071789 -0.762430 -0.041883 0.035054 -0.026508 0.060710 -0.022692 0.008647 -0.002531 -0.015561 -0.038280 -0.021562 -0.009957 0.031519 2.443362 2.592389 -0.476395 0.556220 2.358295 -0.233371 2.379401 0.000478 107 H 11.508378 8.912251 10.354620 0.110655 2.051818 0.17664942E+02 0.20547611E+03 2.396366 2.246958 -1.272498 2.206569 0.997549 4.089684 11.357417 0.491301 1.071788 -0.762430 0.009417 -0.042925 -0.041886 0.060710 -0.004019 -0.017760 0.017778 -0.006001 0.038284 -0.021562 -0.009957 0.031519 2.443360 2.004247 0.026048 -0.154342 2.818512 0.643613 2.507321 0.000478 108 H 18.126422 12.733180 4.951010 0.110650 2.051803 0.17664733E+02 0.20547237E+03 2.396314 2.246913 -1.272461 2.206575 0.997550 4.089684 11.357254 0.491318 1.071758 -0.762438 -0.009420 -0.053798 -0.026504 0.060708 0.018083 -0.002130 0.008752 -0.031520 -0.038278 -0.021558 -0.009958 0.031517 2.443306 2.004207 0.136830 -0.076000 2.946367 0.598365 2.379343 0.000474 109 H 18.126422 8.197409 1.743736 0.110655 2.051818 0.17664939E+02 0.20547607E+03 2.396366 2.246958 -1.272498 2.206569 0.997549 4.089683 11.357415 0.491301 1.071789 -0.762430 -0.009417 0.042925 0.041886 0.060710 -0.004019 -0.017760 0.017778 -0.006002 0.038284 -0.021562 -0.009958 0.031519 2.443360 2.004247 0.026048 -0.154342 2.818512 0.643613 2.507321 0.000478 110 H 11.508378 4.376480 7.147346 0.110650 2.051803 0.17664738E+02 0.20547244E+03 2.396314 2.246913 -1.272461 2.206575 0.997550 4.089685 11.357256 0.491318 1.071758 -0.762438 0.009420 0.053798 0.026504 0.060708 0.018083 -0.002130 0.008752 -0.031520 -0.038278 -0.021558 -0.009958 0.031517 2.443305 2.004207 0.136830 -0.076000 2.946366 0.598365 2.379343 0.000474 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 3.485808 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= 188613 The rms potential error without charges in kcal/mol is= 5.78696 The rms potential error with partial charges in kcal/mol is= 2.01265 The RRMSE value at monopole order= 0.34779 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.98241 The RRMSE value at monopole order with cloud penetration is= 0.34257 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 1.47286 The RRMSE value at dipole order= 0.25451 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 1.44188 The RRMSE value at dipole order with cloud penetration= 0.24916 ****************************************************** 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.