56 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 6.804000 0.000000 0.000000 }, { 2.880304 9.938021 0.000000 }, { 2.490190 3.734654 10.585618 }] Cd 9.285966 8.087614 6.665129 0.950757 Cd 7.563001 6.637123 9.763856 1.012624 Cd 2.888528 5.585061 3.920489 0.950757 Cd 4.611493 7.035552 0.821762 1.012625 H 6.636234 11.903732 7.120945 0.124693 H 4.961874 10.784596 3.636160 0.122931 H 5.920994 8.020157 6.394772 0.111819 H 2.226615 2.475704 1.524329 0.348879 H 7.657517 2.570084 1.481987 0.346247 H 5.538260 1.768943 3.464673 0.124694 H 7.212620 2.888079 6.949458 0.122932 H 6.253500 5.652518 4.190846 0.111819 H 9.947879 11.196971 9.061289 0.348880 H 4.516977 11.102591 9.103631 0.346248 C 6.350714 9.906937 6.956868 -0.032627 C 6.314028 11.239202 6.555673 -0.113804 C 5.795930 11.576039 5.307629 -0.007914 C 5.295235 10.569692 4.477716 -0.114188 C 5.295310 9.247264 4.909610 -0.010741 C 5.866065 8.910781 6.133307 -0.142760 C 6.969565 9.560971 8.291715 0.623473 C 2.898517 3.062523 4.827042 0.557211 C 4.609777 8.182296 4.096634 0.636958 C 4.116131 6.548456 10.386608 0.527439 C 5.823780 3.765738 3.628750 -0.032628 C 5.860466 2.433473 4.029945 -0.113804 C 6.378564 2.096636 5.277989 -0.007914 C 6.879259 3.102983 6.107902 -0.114188 C 6.879184 4.425411 5.676008 -0.010741 C 6.308429 4.761894 4.452311 -0.142759 C 5.204929 4.111704 2.293903 0.623473 C 9.275977 10.610152 5.758576 0.557211 C 7.564717 5.490379 6.488984 0.636958 C 8.058363 7.124219 0.199010 0.527439 N 9.870263 6.796313 9.590570 -0.331450 N 3.607565 7.248887 8.453675 -0.048385 N 4.908786 7.295159 8.534125 -0.029974 N 5.282374 6.839540 9.752530 -0.352750 N 1.537074 2.266405 1.052210 -0.723857 N 2.304231 6.876362 0.995048 -0.331450 N 8.566929 6.423788 2.131943 -0.048385 N 7.265708 6.377516 2.051493 -0.029974 N 6.892120 6.833135 0.833088 -0.352749 N 10.637420 11.406270 9.533408 -0.723857 O 7.671125 8.495552 8.373224 -0.621613 O 6.710748 10.330134 9.238069 -0.571765 O 3.281237 3.975668 5.612495 -0.554217 O 2.530253 3.314457 3.667917 -0.565162 O 4.712144 8.194552 2.875054 -0.566408 O 3.976563 7.307527 4.797402 -0.575418 O 4.503369 5.177123 2.212394 -0.621614 O 5.463746 3.342541 1.347549 -0.571765 O 8.893257 9.697007 4.973123 -0.554217 O 9.644241 10.358218 6.917701 -0.565162 O 7.462350 5.478123 7.710564 -0.566408 O 8.197931 6.365148 5.788216 -0.575418 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 Cd 9.285966 8.087614 6.665129 0.950757 155.038137 0.44375649E+04 0.16956672E+06 22.667788 21.390478 0.717009 1.948741 0.997789 77.494847 208.215012 0.414555 0.386658 -1.192221 -0.040192 0.003887 -0.065200 0.076691 0.004963 -0.042511 0.054656 0.066023 -0.115915 -0.091669 0.018887 0.072782 24.231187 23.063137 0.602244 -2.343757 28.669493 -0.560543 20.960930 -0.000004 2 Cd 7.563001 6.637123 9.763856 1.012624 153.886966 0.36162645E+04 0.13151602E+06 21.665728 18.625306 0.923747 2.014203 0.998973 75.282498 198.437516 0.468177 0.359731 -1.211854 0.004246 -0.060148 -0.019760 0.063453 -0.006519 0.056057 -0.088072 -0.352993 0.076904 -0.203692 -0.005242 0.208934 23.823902 28.065029 0.159960 1.614999 15.303557 2.713113 28.103121 -0.000004 3 Cd 2.888528 5.585061 3.920489 0.950757 155.038118 0.44375642E+04 0.16956668E+06 22.667784 21.390474 0.717009 1.948742 0.997789 77.494837 208.214968 0.414556 0.386658 -1.192221 0.040192 -0.003888 0.065200 0.076691 0.004963 -0.042511 0.054656 0.066022 -0.115914 -0.091669 0.018887 0.072782 24.231182 23.063132 0.602244 -2.343757 28.669488 -0.560543 20.960925 -0.000005 4 Cd 4.611493 7.035552 0.821762 1.012625 153.886911 0.36162628E+04 0.13151594E+06 21.665722 18.625300 0.923748 2.014204 0.998973 75.282488 198.437470 0.468177 0.359731 -1.211854 -0.004246 0.060148 0.019760 0.063453 -0.006519 0.056057 -0.088072 -0.352993 0.076904 -0.203692 -0.005242 0.208933 23.823895 28.065018 0.159960 1.615000 15.303553 2.713112 28.103115 -0.000004 5 H 6.636234 11.903732 7.120945 0.124693 1.062564 0.83658623E+01 0.83355781E+02 1.743749 1.713476 -1.151929 2.341354 0.996122 3.559846 10.160117 0.467094 1.316063 -0.701426 0.014519 0.030583 0.024632 0.041867 0.004902 0.009493 0.012253 -0.005764 0.003549 -0.012743 -0.005951 0.018694 1.731982 1.581653 0.182013 0.147337 1.881461 0.184919 1.732832 0.000010 6 H 4.961874 10.784596 3.636160 0.122931 0.959922 0.72406737E+01 0.70381349E+02 1.694570 1.642882 -1.260966 2.292317 0.994108 3.697536 10.817620 0.450778 1.397865 -0.683122 -0.012667 0.007778 -0.034823 0.037863 0.000782 0.007645 -0.004044 0.006573 0.014994 -0.008728 -0.002550 0.011279 1.700405 1.470725 -0.062975 0.242602 1.633435 -0.230252 1.997055 0.000006 7 H 5.920994 8.020157 6.394772 0.111819 1.024902 0.77179085E+01 0.76907563E+02 1.813161 1.726705 -1.606486 2.110307 0.991782 4.170718 12.718510 0.424296 1.448664 -0.671061 0.007526 -0.039909 0.003716 0.040782 -0.002663 0.007386 0.005227 -0.029499 -0.027283 -0.017877 -0.002414 0.020290 1.857597 1.536356 -0.053374 0.037993 2.392003 -0.201715 1.644433 0.000002 8 H 2.226615 2.475704 1.524329 0.348879 0.492847 0.30266235E+01 0.24013160E+02 1.168549 1.126434 -1.155272 2.470287 0.999974 2.504581 6.952637 0.491056 1.572115 -0.653470 0.017161 0.004382 0.009338 0.020023 0.001985 -0.003580 -0.002042 0.024126 -0.000292 -0.012435 -0.000888 0.013322 1.184763 1.309714 0.012569 0.240188 0.942728 -0.011503 1.301849 0.000003 9 H 7.657517 2.570084 1.481987 0.346247 0.488910 0.30253264E+01 0.24140708E+02 1.182559 1.141447 -1.299988 2.395146 0.998903 2.647294 7.511650 0.475289 1.614993 -0.645314 -0.010830 0.005210 0.013881 0.018361 -0.002290 0.001081 -0.000852 0.008244 0.037981 -0.011059 -0.001725 0.012784 1.196557 1.393793 -0.095184 -0.228886 0.962010 0.024712 1.233868 0.000003 10 H 5.538260 1.768943 3.464673 0.124694 1.062563 0.83658520E+01 0.83355646E+02 1.743747 1.713474 -1.151927 2.341355 0.996122 3.559844 10.160106 0.467095 1.316062 -0.701426 -0.014519 -0.030583 -0.024632 0.041867 0.004902 0.009493 0.012253 -0.005764 0.003549 -0.012743 -0.005951 0.018694 1.731980 1.581651 0.182012 0.147337 1.881459 0.184918 1.732830 0.000010 11 H 7.212620 2.888079 6.949458 0.122932 0.959922 0.72406727E+01 0.70381332E+02 1.694569 1.642882 -1.260965 2.292318 0.994108 3.697535 10.817614 0.450778 1.397864 -0.683122 0.012667 -0.007778 0.034823 0.037863 0.000782 0.007645 -0.004044 0.006573 0.014993 -0.008728 -0.002550 0.011278 1.700404 1.470724 -0.062975 0.242602 1.633435 -0.230252 1.997054 0.000006 12 H 6.253500 5.652518 4.190846 0.111819 1.024903 0.77179140E+01 0.76907626E+02 1.813161 1.726705 -1.606486 2.110306 0.991782 4.170719 12.718511 0.424296 1.448664 -0.671061 -0.007526 0.039909 -0.003716 0.040782 -0.002663 0.007386 0.005227 -0.029499 -0.027283 -0.017877 -0.002414 0.020290 1.857597 1.536356 -0.053374 0.037993 2.392003 -0.201715 1.644433 0.000002 13 H 9.947879 11.196971 9.061289 0.348880 0.492846 0.30266184E+01 0.24013112E+02 1.168548 1.126434 -1.155272 2.470287 0.999974 2.504579 6.952633 0.491055 1.572117 -0.653470 -0.017161 -0.004382 -0.009338 0.020023 0.001985 -0.003580 -0.002042 0.024126 -0.000292 -0.012435 -0.000888 0.013322 1.184763 1.309713 0.012569 0.240188 0.942727 -0.011503 1.301848 0.000003 14 H 4.516977 11.102591 9.103631 0.346248 0.488909 0.30253224E+01 0.24140668E+02 1.182559 1.141446 -1.299987 2.395147 0.998903 2.647292 7.511644 0.475289 1.614993 -0.645314 0.010830 -0.005210 -0.013881 0.018361 -0.002290 0.001081 -0.000852 0.008244 0.037981 -0.011059 -0.001725 0.012784 1.196556 1.393792 -0.095184 -0.228886 0.962009 0.024712 1.233867 0.000003 15 C 6.350714 9.906937 6.956868 -0.032627 36.244966 0.47222790E+03 0.11359199E+05 9.774615 7.442268 -0.365294 1.885626 0.998045 28.610314 83.804086 0.578922 0.439835 -1.047412 -0.017926 0.013632 -0.046589 0.051746 -0.012651 -0.020124 0.013210 0.010963 -0.005761 -0.019061 -0.012827 0.031888 11.356320 7.654391 0.068131 3.945268 12.542813 -2.181497 13.871755 0.000011 16 C 6.314028 11.239202 6.555673 -0.113804 31.505120 0.46077907E+03 0.11100532E+05 8.960231 7.389235 -0.328915 1.872194 0.998302 30.449697 91.515945 0.572160 0.444363 -1.036779 -0.004584 -0.013134 -0.017135 0.022071 -0.001675 -0.023175 0.039626 0.047015 -0.053066 -0.058595 0.011344 0.047251 9.876491 6.583921 -0.487748 2.218943 12.607426 -3.623705 10.438127 0.000021 17 C 5.795930 11.576039 5.307629 -0.007914 35.579430 0.46717632E+03 0.11169360E+05 9.571444 7.325080 -0.278018 1.921833 0.997876 27.822973 80.349740 0.594817 0.430700 -1.056519 0.002664 -0.043811 0.015229 0.046459 -0.001238 -0.004697 0.013834 0.017330 0.031518 -0.020187 0.001896 0.018291 11.318039 6.883935 0.584650 2.092966 17.325276 -3.392028 9.744907 0.000009 18 C 5.295235 10.569692 4.477716 -0.114188 32.296544 0.46834336E+03 0.11320653E+05 9.117565 7.449592 -0.284582 1.886616 0.998263 30.408762 91.331767 0.570252 0.444357 -1.037527 0.011145 -0.009029 0.014479 0.020380 -0.012041 -0.022451 -0.008347 0.096760 0.033905 -0.057396 0.002537 0.054859 10.186523 6.446215 1.686045 1.549956 15.999989 -0.519832 8.113364 0.000021 19 C 5.295310 9.247264 4.909610 -0.010741 36.475099 0.45269503E+03 0.10738272E+05 9.704979 7.179109 -0.144404 1.967405 0.998619 27.569058 79.303705 0.604799 0.426940 -1.058838 0.033095 0.034170 0.019881 0.051557 -0.016210 -0.026575 -0.002532 0.019614 0.012161 -0.030500 -0.004403 0.034903 11.585099 7.763185 2.783767 3.370984 16.300882 1.579685 10.691230 0.000007 20 C 5.866065 8.910781 6.133307 -0.142760 34.057537 0.50834442E+03 0.12606464E+05 9.540796 7.835137 -0.500298 1.798279 0.998634 32.301462 99.929249 0.545387 0.452862 -1.027332 0.013678 0.022209 -0.021842 0.034021 -0.016801 -0.036616 0.010149 0.003908 -0.093055 -0.050707 0.002483 0.048224 10.426391 8.034011 1.099954 3.745776 11.651087 0.412450 11.594074 0.000012 21 C 6.969565 9.560971 8.291715 0.623473 22.525582 0.25853479E+03 0.54439131E+04 7.506621 5.819947 -0.303941 1.949061 0.998589 23.212237 67.359177 0.592057 0.491304 -1.001148 0.034897 -0.015868 0.067562 0.077680 0.063671 -0.031226 -0.009840 0.030189 -0.181455 -0.070030 -0.031465 0.101494 8.393071 6.669132 -2.435664 1.096931 7.559043 0.205895 10.951037 0.000014 22 C 2.898517 3.062523 4.827042 0.557211 21.134780 0.26479336E+03 0.55933008E+04 7.185002 5.859239 -0.235847 1.960642 0.999169 23.675023 68.177793 0.596401 0.486191 -1.006613 0.000027 0.049212 -0.020261 0.053220 -0.008833 -0.025771 0.016340 0.116331 -0.029571 -0.058704 -0.014015 0.072719 8.119814 5.089391 0.338029 0.844412 12.025081 -2.047096 7.244971 0.000012 23 C 4.609777 8.182296 4.096634 0.636958 22.003169 0.24386902E+03 0.50496727E+04 7.412998 5.659284 -0.193665 2.004316 0.999205 22.266940 63.622495 0.600623 0.492490 -1.002724 -0.033716 -0.053215 -0.028466 0.069129 -0.082745 0.016017 -0.032418 0.045355 -0.181357 -0.077588 -0.044238 0.121826 8.505161 6.114624 2.789653 -0.020244 9.605583 2.215939 9.795277 0.000009 24 C 4.116131 6.548456 10.386608 0.527439 24.470099 0.26718514E+03 0.56107934E+04 7.765292 5.756049 0.025866 2.064360 0.999626 22.378499 62.573914 0.627229 0.465016 -1.026177 -0.002246 -0.038020 0.040447 0.055556 -0.003060 -0.003148 -0.010160 -0.021107 0.072845 -0.023601 -0.004272 0.027873 8.931590 7.851274 0.123176 -0.303666 4.898788 -3.125164 14.044706 0.000009 25 C 5.823780 3.765738 3.628750 -0.032628 36.244968 0.47222793E+03 0.11359201E+05 9.774616 7.442270 -0.365295 1.885625 0.998045 28.610318 83.804108 0.578921 0.439836 -1.047412 0.017926 -0.013632 0.046589 0.051746 -0.012651 -0.020124 0.013210 0.010964 -0.005761 -0.019061 -0.012827 0.031888 11.356322 7.654393 0.068130 3.945269 12.542815 -2.181499 13.871759 0.000010 26 C 5.860466 2.433473 4.029945 -0.113804 31.505133 0.46077931E+03 0.11100540E+05 8.960234 7.389238 -0.328916 1.872193 0.998302 30.449704 91.515977 0.572160 0.444363 -1.036779 0.004584 0.013134 0.017135 0.022071 -0.001675 -0.023175 0.039626 0.047015 -0.053066 -0.058595 0.011343 0.047251 9.876496 6.583924 -0.487749 2.218944 12.607431 -3.623709 10.438131 0.000021 27 C 6.378564 2.096636 5.277989 -0.007914 35.579423 0.46717621E+03 0.11169357E+05 9.571443 7.325079 -0.278018 1.921833 0.997876 27.822970 80.349731 0.594817 0.430700 -1.056519 -0.002664 0.043811 -0.015229 0.046459 -0.001238 -0.004697 0.013834 0.017330 0.031518 -0.020187 0.001896 0.018291 11.318038 6.883934 0.584650 2.092966 17.325275 -3.392028 9.744905 0.000009 28 C 6.879259 3.102983 6.107902 -0.114188 32.296549 0.46834346E+03 0.11320656E+05 9.117565 7.449593 -0.284581 1.886616 0.998263 30.408765 91.331775 0.570252 0.444357 -1.037527 -0.011145 0.009029 -0.014479 0.020380 -0.012041 -0.022451 -0.008347 0.096760 0.033905 -0.057396 0.002537 0.054859 10.186523 6.446216 1.686046 1.549956 15.999991 -0.519832 8.113364 0.000021 29 C 6.879184 4.425411 5.676008 -0.010741 36.475098 0.45269503E+03 0.10738272E+05 9.704979 7.179109 -0.144404 1.967405 0.998619 27.569058 79.303705 0.604799 0.426940 -1.058838 -0.033095 -0.034170 -0.019881 0.051557 -0.016210 -0.026575 -0.002532 0.019614 0.012161 -0.030500 -0.004403 0.034903 11.585099 7.763185 2.783767 3.370984 16.300882 1.579685 10.691230 0.000007 30 C 6.308429 4.761894 4.452311 -0.142759 34.057531 0.50834431E+03 0.12606461E+05 9.540795 7.835136 -0.500298 1.798279 0.998634 32.301459 99.929238 0.545387 0.452862 -1.027332 -0.013678 -0.022209 0.021842 0.034021 -0.016801 -0.036616 0.010149 0.003908 -0.093054 -0.050707 0.002483 0.048224 10.426389 8.034010 1.099954 3.745775 11.651086 0.412450 11.594072 0.000012 31 C 5.204929 4.111704 2.293903 0.623473 22.525582 0.25853479E+03 0.54439131E+04 7.506621 5.819947 -0.303941 1.949061 0.998589 23.212237 67.359177 0.592057 0.491304 -1.001148 -0.034897 0.015868 -0.067562 0.077680 0.063671 -0.031226 -0.009840 0.030189 -0.181455 -0.070030 -0.031465 0.101494 8.393071 6.669132 -2.435664 1.096931 7.559043 0.205895 10.951038 0.000014 32 C 9.275977 10.610152 5.758576 0.557211 21.134781 0.26479338E+03 0.55933011E+04 7.185003 5.859239 -0.235847 1.960642 0.999169 23.675023 68.177794 0.596401 0.486191 -1.006613 -0.000027 -0.049212 0.020261 0.053220 -0.008833 -0.025771 0.016340 0.116331 -0.029571 -0.058704 -0.014015 0.072719 8.119815 5.089391 0.338029 0.844412 12.025082 -2.047096 7.244971 0.000012 33 C 7.564717 5.490379 6.488984 0.636958 22.003170 0.24386903E+03 0.50496730E+04 7.412998 5.659284 -0.193666 2.004316 0.999205 22.266940 63.622493 0.600623 0.492490 -1.002724 0.033716 0.053215 0.028466 0.069129 -0.082745 0.016017 -0.032417 0.045355 -0.181357 -0.077588 -0.044238 0.121826 8.505161 6.114624 2.789653 -0.020244 9.605583 2.215939 9.795277 0.000009 34 C 8.058363 7.124219 0.199010 0.527439 24.470094 0.26718508E+03 0.56107918E+04 7.765291 5.756049 0.025866 2.064360 0.999626 22.378496 62.573904 0.627229 0.465016 -1.026177 0.002245 0.038020 -0.040447 0.055556 -0.003060 -0.003148 -0.010160 -0.021107 0.072845 -0.023601 -0.004272 0.027873 8.931588 7.851274 0.123176 -0.303666 4.898788 -3.125163 14.044704 0.000009 35 N 9.870263 6.796313 9.590570 -0.331450 36.254145 0.54150624E+03 0.13173120E+05 9.031773 7.459411 0.320642 2.114619 0.998585 28.733987 78.524231 0.653407 0.385334 -1.107783 0.101522 0.035398 -0.084336 0.136646 -0.009325 -0.012129 -0.030576 -0.086909 0.221292 -0.082912 -0.003067 0.085979 9.892259 13.089157 -0.384676 1.181116 5.450712 -1.788058 11.136909 0.000014 36 N 3.607565 7.248887 8.453675 -0.048385 27.407810 0.39355101E+03 0.88136844E+04 7.349897 6.263556 0.610421 2.242689 0.999782 25.170061 65.366139 0.731606 0.373828 -1.119500 0.061727 -0.073796 0.182279 0.206111 0.015459 -0.064270 0.018174 -0.016228 -0.096209 -0.084593 0.029255 0.055338 7.895945 9.663297 -0.191469 0.753153 4.831619 -1.720439 9.192919 0.000012 37 N 4.908786 7.295159 8.534125 -0.029974 27.080728 0.40629548E+03 0.91756816E+04 7.397735 6.460168 0.757892 2.288346 0.999829 25.272146 65.995973 0.704098 0.385192 -1.110691 -0.123591 -0.089686 0.205509 0.256031 -0.032324 0.099741 0.031337 -0.041377 -0.079367 -0.129507 0.046069 0.083437 7.865282 9.917853 0.413943 -0.441430 5.015271 -1.672654 8.662723 0.000013 38 N 5.282374 6.839540 9.752530 -0.352750 35.771128 0.55394288E+03 0.13515874E+05 8.850162 7.465213 0.478985 2.160440 0.998537 28.887496 78.367924 0.665390 0.377269 -1.116665 -0.091990 0.022856 -0.088490 0.129673 0.006272 -0.018994 -0.034656 -0.082704 0.201961 -0.077541 -0.008140 0.085682 9.562834 13.180675 0.455700 -1.253988 5.351921 -1.658925 10.155905 0.000013 39 N 1.537074 2.266405 1.052210 -0.723857 32.764507 0.47905501E+03 0.11392632E+05 8.470602 6.960505 -0.035110 1.997076 0.996167 30.585637 84.819869 0.679110 0.379252 -1.103377 0.003371 0.019666 -0.057447 0.060813 -0.009683 -0.003192 -0.033579 0.228321 0.318673 -0.171764 0.061395 0.110369 9.329745 7.165263 -0.200429 -0.184296 5.881073 -2.372618 14.942898 0.000022 40 N 2.304231 6.876362 0.995048 -0.331450 36.254146 0.54150626E+03 0.13173120E+05 9.031772 7.459411 0.320642 2.114619 0.998585 28.733988 78.524230 0.653407 0.385334 -1.107783 -0.101522 -0.035398 0.084336 0.136646 -0.009324 -0.012129 -0.030576 -0.086909 0.221292 -0.082912 -0.003067 0.085979 9.892259 13.089156 -0.384676 1.181116 5.450712 -1.788058 11.136908 0.000013 41 N 8.566929 6.423788 2.131943 -0.048385 27.407807 0.39355095E+03 0.88136826E+04 7.349896 6.263555 0.610422 2.242689 0.999782 25.170059 65.366132 0.731606 0.373828 -1.119500 -0.061727 0.073796 -0.182279 0.206111 0.015459 -0.064270 0.018174 -0.016228 -0.096209 -0.084593 0.029255 0.055338 7.895944 9.663296 -0.191469 0.753153 4.831618 -1.720438 9.192918 0.000013 42 N 7.265708 6.377516 2.051493 -0.029974 27.080731 0.40629553E+03 0.91756829E+04 7.397735 6.460168 0.757893 2.288346 0.999829 25.272148 65.995977 0.704098 0.385192 -1.110691 0.123591 0.089686 -0.205509 0.256031 -0.032324 0.099741 0.031337 -0.041377 -0.079367 -0.129507 0.046070 0.083437 7.865282 9.917853 0.413943 -0.441430 5.015271 -1.672654 8.662723 0.000013 43 N 6.892120 6.833135 0.833088 -0.352749 35.771126 0.55394284E+03 0.13515873E+05 8.850161 7.465212 0.478985 2.160440 0.998537 28.887495 78.367919 0.665390 0.377269 -1.116665 0.091990 -0.022857 0.088490 0.129673 0.006272 -0.018994 -0.034656 -0.082704 0.201961 -0.077542 -0.008140 0.085682 9.562833 13.180674 0.455700 -1.253988 5.351920 -1.658925 10.155904 0.000013 44 N 10.637420 11.406270 9.533408 -0.723857 32.764513 0.47905514E+03 0.11392636E+05 8.470603 6.960506 -0.035110 1.997076 0.996167 30.585637 84.819869 0.679110 0.379252 -1.103377 -0.003371 -0.019666 0.057447 0.060813 -0.009683 -0.003192 -0.033579 0.228320 0.318673 -0.171764 0.061395 0.110369 9.329746 7.165264 -0.200429 -0.184296 5.881074 -2.372618 14.942900 0.000022 45 O 7.671125 8.495552 8.373224 -0.621613 45.552574 0.78345402E+03 0.20806855E+05 10.311712 8.870385 -0.395903 1.893509 0.994640 30.513900 85.830885 0.612365 0.376619 -1.119265 -0.013890 0.018373 -0.003098 0.023240 -0.009490 -0.024647 -0.009156 -0.021215 -0.205649 -0.075765 0.027257 0.048509 11.108540 11.922200 -4.780991 0.063590 12.698632 -1.419926 8.704787 0.000013 46 O 6.710748 10.330134 9.238069 -0.571765 37.840690 0.56575122E+03 0.13767723E+05 8.927359 7.363084 0.327428 2.160280 0.994807 27.687862 73.102781 0.700397 0.359356 -1.139296 0.008652 -0.016598 -0.018435 0.026272 0.035623 -0.045183 0.036629 0.012305 -0.034747 -0.079276 0.030860 0.048416 9.783051 6.778670 -0.976114 -0.943913 7.151104 3.674830 15.419380 0.000021 47 O 3.281237 3.975668 5.612495 -0.554217 30.480394 0.55029926E+03 0.13313889E+05 7.699406 7.288187 0.346532 2.161522 0.995266 27.797635 73.441585 0.699405 0.361969 -1.135989 0.005554 -0.011071 0.002797 0.012698 0.017291 -0.012538 0.051964 0.004000 -0.093748 -0.069993 0.020212 0.049781 7.969487 6.624283 0.891765 0.432868 10.919637 1.503832 6.364540 0.000012 48 O 2.530253 3.314457 3.667917 -0.565162 34.248117 0.61243885E+03 0.15203924E+05 8.335360 7.706001 0.164532 2.108309 0.992148 27.911575 74.457879 0.678557 0.363602 -1.135833 0.003865 -0.012692 0.022944 0.026503 -0.008496 -0.005267 -0.019699 0.060419 0.092332 -0.051737 0.015698 0.036039 8.717708 6.839021 -0.198218 1.443958 8.267558 -2.541119 11.046545 0.000019 49 O 4.712144 8.194552 2.875054 -0.566408 37.281799 0.55817515E+03 0.13559377E+05 8.881846 7.356240 0.289723 2.141577 0.995584 27.905555 73.999054 0.693528 0.363557 -1.134171 -0.007831 -0.004909 0.029110 0.030542 -0.071641 -0.001664 0.004998 0.031327 0.083582 -0.087334 0.027320 0.060014 9.733117 5.923856 0.140307 -0.642320 7.865464 3.404104 15.410030 0.000011 50 O 3.976563 7.307527 4.797402 -0.575418 39.796989 0.64952073E+03 0.16368720E+05 9.282333 7.927653 0.070079 2.076138 0.993540 28.251489 76.016777 0.669818 0.362850 -1.136038 0.018062 -0.003283 -0.018972 0.026400 0.005364 -0.024417 -0.046858 0.025353 -0.121558 -0.072314 0.019108 0.053207 10.301016 9.879408 4.130967 -1.989967 13.098431 -0.185544 7.925210 0.000013 51 O 4.503369 5.177123 2.212394 -0.621614 45.552587 0.78345431E+03 0.20806865E+05 10.311714 8.870386 -0.395903 1.893508 0.994640 30.513906 85.830906 0.612365 0.376619 -1.119265 0.013890 -0.018373 0.003098 0.023240 -0.009491 -0.024648 -0.009156 -0.021215 -0.205649 -0.075765 0.027257 0.048509 11.108542 11.922203 -4.780992 0.063590 12.698634 -1.419927 8.704789 0.000013 52 O 5.463746 3.342541 1.347549 -0.571765 37.840677 0.56575098E+03 0.13767715E+05 8.927356 7.363082 0.327428 2.160280 0.994807 27.687857 73.102761 0.700397 0.359356 -1.139296 -0.008652 0.016598 0.018435 0.026271 0.035623 -0.045183 0.036628 0.012305 -0.034747 -0.079276 0.030860 0.048416 9.783049 6.778669 -0.976113 -0.943913 7.151102 3.674829 15.419375 0.000021 53 O 8.893257 9.697007 4.973123 -0.554217 30.480389 0.55029914E+03 0.13313886E+05 7.699406 7.288187 0.346532 2.161522 0.995266 27.797632 73.441576 0.699405 0.361969 -1.135989 -0.005554 0.011071 -0.002797 0.012698 0.017291 -0.012538 0.051964 0.004000 -0.093748 -0.069993 0.020212 0.049781 7.969486 6.624283 0.891764 0.432868 10.919637 1.503832 6.364539 0.000013 54 O 9.644241 10.358218 6.917701 -0.565162 34.248111 0.61243873E+03 0.15203920E+05 8.335359 7.706000 0.164532 2.108309 0.992148 27.911573 74.457869 0.678557 0.363602 -1.135833 -0.003865 0.012692 -0.022944 0.026503 -0.008496 -0.005267 -0.019699 0.060418 0.092331 -0.051737 0.015698 0.036039 8.717707 6.839020 -0.198218 1.443957 8.267557 -2.541119 11.046544 0.000019 55 O 7.462350 5.478123 7.710564 -0.566408 37.281788 0.55817494E+03 0.13559371E+05 8.881844 7.356239 0.289723 2.141577 0.995584 27.905550 73.999037 0.693528 0.363557 -1.134171 0.007831 0.004909 -0.029110 0.030542 -0.071641 -0.001664 0.004997 0.031327 0.083583 -0.087334 0.027320 0.060014 9.733115 5.923855 0.140307 -0.642320 7.865462 3.404103 15.410027 0.000012 56 O 8.197931 6.365148 5.788216 -0.575418 39.796986 0.64952068E+03 0.16368718E+05 9.282332 7.927653 0.070080 2.076138 0.993540 28.251488 76.016773 0.669818 0.362850 -1.136038 -0.018062 0.003283 0.018972 0.026400 0.005364 -0.024417 -0.046858 0.025353 -0.121558 -0.072314 0.019108 0.053207 10.301016 9.879407 4.130967 -1.989967 13.098431 -0.185544 7.925209 0.000013 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000607 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= 4834 The rms potential error without charges in kcal/mol is= 5.86050 The rms potential error with partial charges in kcal/mol is= 0.98564 The RRMSE value at monopole order= 0.16818 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.98275 The RRMSE value at monopole order with cloud penetration is= 0.16769 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.48521 The RRMSE value at dipole order= 0.08279 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.48115 The RRMSE value at dipole order with cloud penetration= 0.08210 ****************************************************** 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.