154 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 14.646200 0.000000 0.000000 }, { 0.000000 16.782400 0.000000 }, { 0.000000 -8.391200 14.533985 }] Zn 0.000000 5.734043 0.000000 0.728959 Zn 0.000000 5.524179 9.568158 0.728956 Zn 0.000000 -2.867021 4.965827 0.728962 Cr 7.323100 -7.432086 12.872751 1.412625 Cr 7.323100 14.864172 0.000000 1.412622 Cr 7.323100 0.959114 1.661234 1.412622 H 4.166844 3.829744 1.935927 0.127477 H 1.679919 4.103297 1.895232 0.107735 H 4.166844 8.152890 10.249366 0.127479 H 1.679919 7.980870 10.032810 0.107730 H 4.166844 13.190966 2.348692 0.127479 H 1.679919 13.089433 2.605944 0.107733 H 10.479356 3.829744 1.935927 0.127477 H 12.966281 4.103297 1.895232 0.107735 H 10.479356 8.152890 10.249366 0.127479 H 12.966281 7.980870 10.032810 0.107730 H 10.479356 13.190966 2.348692 0.127479 H 12.966281 13.089433 2.605944 0.107733 H 10.479356 -4.561456 12.598058 0.127478 H 12.966281 -4.287903 12.638753 0.107732 H 10.479356 -0.238310 4.284619 0.127480 H 12.966281 -0.410330 4.501175 0.107732 H 10.479356 4.799766 12.185293 0.127478 H 12.966281 4.698233 11.928041 0.107732 H 4.166844 -4.561456 12.598058 0.127478 H 1.679919 -4.287903 12.638753 0.107732 H 4.166844 -0.238310 4.284619 0.127480 H 1.679919 -0.410330 4.501175 0.107732 H 4.166844 4.799766 12.185293 0.127478 H 1.679919 4.698233 11.928041 0.107731 H 7.323100 -4.511109 7.813470 0.112556 H 7.323100 9.022218 0.000000 0.112558 H 7.323100 3.880091 6.720515 0.112539 H 0.000000 9.174099 2.643732 0.125915 H 0.000000 6.093689 5.267116 0.125918 H 0.000000 9.905812 6.623137 0.125918 H 0.000000 0.782899 11.890253 0.125917 H 0.000000 -2.297511 9.266869 0.125915 H 0.000000 1.514612 7.910848 0.125919 H 7.323100 -4.536283 11.851011 0.106212 H 7.323100 -3.371584 9.775558 0.121813 H 7.323100 4.140218 12.537015 0.106210 H 7.323100 1.760474 12.566083 0.121817 H 7.323100 0.396065 4.679943 0.106204 H 7.323100 1.611110 6.726328 0.121798 H 7.323100 3.854917 2.682974 0.106206 H 7.323100 5.019616 4.758427 0.121798 H 7.323100 12.531418 1.996970 0.106212 H 7.323100 10.151674 1.967902 0.121817 H 7.323100 8.787265 9.854042 0.106208 H 7.323100 10.002310 7.807657 0.121812 C 3.668873 3.867504 1.140918 -0.151676 C 2.189607 4.041202 1.107490 0.084899 C 3.668873 7.445512 10.614169 -0.151677 C 2.189607 7.329713 10.480457 0.084897 C 3.668873 13.860584 2.778898 -0.151673 C 2.189607 13.802685 2.946039 0.084894 C 10.977327 3.867504 1.140918 -0.151676 C 12.456593 4.041202 1.107490 0.084899 C 10.977327 7.445512 10.614169 -0.151677 C 12.456593 7.329713 10.480457 0.084896 C 10.977327 13.860584 2.778898 -0.151673 C 12.456593 13.802685 2.946039 0.084893 C 10.977327 -4.523696 13.393067 -0.151676 C 12.456593 -4.349998 13.426495 0.084895 C 10.977327 -0.945688 3.919816 -0.151675 C 12.456593 -1.061487 4.053528 0.084896 C 10.977327 5.469384 11.755087 -0.151675 C 12.456593 5.411485 11.587946 0.084894 C 3.668873 -4.523696 13.393067 -0.151676 C 2.189607 -4.349998 13.426495 0.084895 C 3.668873 -0.945688 3.919816 -0.151675 C 2.189607 -1.061487 4.053528 0.084895 C 3.668873 5.469384 11.755087 -0.151675 C 2.189607 5.411485 11.587946 0.084894 C 7.323100 -4.981016 8.627373 -0.023129 C 7.323100 9.962033 0.000000 -0.023130 C 7.323100 3.410184 5.906612 -0.023135 C 5.422023 2.493865 0.000000 0.612684 C 4.134622 3.279281 0.000000 0.012918 C 5.422023 7.144268 12.374235 0.612680 C 4.134622 6.751560 11.694044 0.012916 C 5.422023 -1.246932 2.159750 0.612678 C 4.134622 -1.639640 2.839941 0.012916 C 9.224177 2.493865 0.000000 0.612684 C 10.511578 3.279281 0.000000 0.012918 C 9.224177 7.144268 12.374235 0.612680 C 10.511578 6.751560 11.694044 0.012916 C 9.224177 -1.246932 2.159750 0.612678 C 10.511578 -1.639640 2.839941 0.012916 C 0.000000 6.498984 2.655359 0.575875 C 0.000000 7.495859 3.771569 -0.035296 C 0.000000 8.856072 3.528852 -0.127091 C 0.000000 7.441316 7.578020 0.575878 C 0.000000 7.909545 6.156596 -0.035293 C 0.000000 7.019239 5.099975 -0.127093 C 0.000000 11.233299 4.300606 0.575876 C 0.000000 9.768196 4.605820 -0.035298 C 0.000000 9.298289 5.905158 -0.127086 C 0.000000 -1.892216 11.878626 0.575875 C 0.000000 -0.895341 10.762416 -0.035295 C 0.000000 0.464872 11.005133 -0.127091 C 0.000000 -0.949884 6.955965 0.575879 C 0.000000 -0.481655 8.377389 -0.035294 C 0.000000 -1.371961 9.434010 -0.127091 C 0.000000 2.842099 10.233379 0.575876 C 0.000000 1.376996 9.928165 -0.035298 C 0.000000 0.907089 8.628827 -0.127088 C 7.323100 -5.017098 11.044375 0.079452 C 7.323100 -4.310559 9.782825 -0.126872 C 7.323100 3.682059 13.356732 0.079459 C 7.323100 2.236255 13.375626 -0.126871 C 7.323100 1.335040 4.666863 0.079448 C 7.323100 2.074305 5.909518 -0.126871 C 7.323100 3.374102 3.489610 0.079450 C 7.323100 4.080641 4.751160 -0.126874 C 7.323100 12.073259 1.177253 0.079456 C 7.323100 10.627455 1.158359 -0.126872 C 7.323100 9.726240 9.867122 0.079453 C 7.323100 10.465505 8.624467 -0.126869 N 7.323100 -6.389060 11.066176 -0.247641 N 7.323100 12.778119 0.000000 -0.247643 N 7.323100 2.002140 3.467809 -0.247645 N 1.725322 4.626908 0.000000 -0.205906 N 1.725322 6.077746 10.526965 -0.205906 N 1.725322 -2.313454 4.007020 -0.205907 N 12.920878 4.626908 0.000000 -0.205905 N 12.920878 6.077746 10.526965 -0.205906 N 12.920878 -2.313454 4.007020 -0.205907 O 5.896414 -6.192957 13.421118 -0.579559 O 5.896414 6.328307 13.186685 -0.579560 O 5.896414 -0.135350 2.460168 -0.579550 O 8.749786 -6.192957 13.421118 -0.579559 O 8.749786 6.328307 13.186685 -0.579560 O 8.749786 -0.135350 2.460168 -0.579550 O 8.749786 2.198243 1.112867 -0.579556 O 8.749786 14.719507 1.347300 -0.579560 O 8.749786 8.255850 12.073817 -0.579554 O 5.896414 2.198243 1.112867 -0.579555 O 5.896414 14.719507 1.347300 -0.579560 O 5.896414 8.255850 12.073817 -0.579554 O 7.323100 0.000000 0.000000 -1.059150 O 0.000000 5.297532 2.894007 -0.587340 O 0.000000 6.996583 1.485373 -0.545266 O 0.000000 8.248717 8.499184 -0.587338 O 0.000000 6.179280 7.732080 -0.545255 O 0.000000 11.627350 3.140794 -0.587337 O 0.000000 11.997738 5.316532 -0.545270 O 0.000000 -3.093668 11.639978 -0.587341 O 0.000000 -1.394617 13.048612 -0.545265 O 0.000000 -0.142483 6.034801 -0.587337 O 0.000000 -2.211920 6.801905 -0.545258 O 0.000000 3.236150 11.393191 -0.587337 O 0.000000 3.606538 9.217453 -0.545268 The following XYZ coordinates are in angstroms. Other properties are in atomic units. The sperically averaged electron density of each atom fit to a function of the form exp(a - br) eigen_1, eigen_2 and eigen_3 are the three eigenvalues of traceless quadrupole moment tensor atom number atomic symbol X Y Z net charge C6 coefficient C8 coefficient C10 coefficient fluctuating dipole atomic polarizability isotropic forcefield polarizability a b squared Pearson coefficient wp_QDO m_QDO q_QDO dipole_x dipole_y dipole_z dipole Qxy Qxz Qyz Q(x^2-y^2) Q(3z^2 - R^2) eigen_1 eigen_2 eigen_3 static polarizability alpha(xx) alpha(xy) alpha(xz) alpha(yy) alpha(yz) alpha(zz) atomic spin moment 1 Zn 0.000000 5.734043 0.000000 0.728959 104.169933 0.21038732E+04 0.68895318E+05 18.106161 14.986045 0.318885 1.938409 0.997409 49.269209 136.160320 0.467251 0.400300 -1.144423 0.000000 0.125298 0.000003 0.125298 -0.000000 -0.000000 -0.000002 0.033520 0.100830 -0.033565 -0.000045 0.033610 22.260217 23.658888 -0.000000 -0.000000 18.010059 0.000059 25.111703 -0.001258 2 Zn 0.000000 5.524179 9.568158 0.728956 104.168988 0.21038690E+04 0.68895106E+05 18.106017 14.986021 0.318910 1.938416 0.997409 49.269135 136.159793 0.467252 0.400300 -1.144424 0.000000 -0.062655 -0.108522 0.125310 -0.000000 0.000000 -0.029085 -0.016832 -0.050344 -0.033573 -0.000026 0.033598 22.259895 23.658442 -0.000001 0.000000 23.336023 -3.075041 19.785222 -0.001263 3 Zn 0.000000 -2.867021 4.965827 0.728962 104.169144 0.21038681E+04 0.68895088E+05 18.106054 14.986030 0.318899 1.938413 0.997409 49.269105 136.159828 0.467251 0.400300 -1.144423 0.000000 -0.062653 0.108524 0.125312 0.000000 -0.000000 0.029080 -0.016833 -0.050339 -0.033567 -0.000027 0.033594 22.259978 23.658596 0.000001 0.000000 23.336024 3.075075 19.785312 -0.001261 4 Cr 7.323100 -7.432086 12.872751 1.412625 64.974915 0.10013683E+04 0.27302039E+05 14.571858 11.412300 0.826359 2.182827 0.992576 41.950734 106.615200 0.460597 0.487735 -1.086675 0.000000 -0.031823 0.055121 0.063648 -0.000000 -0.000000 0.000475 0.062108 -0.063228 -0.021347 -0.020245 0.041592 18.256552 20.243006 -0.000000 0.000000 17.574317 0.538588 16.952333 2.686936 5 Cr 7.323100 14.864172 0.000000 1.412622 64.974603 0.10013611E+04 0.27301799E+05 14.571836 11.412275 0.826348 2.182825 0.992576 41.950599 106.614869 0.460596 0.487736 -1.086674 0.000000 0.063649 -0.000000 0.063649 0.000000 0.000000 -0.000002 0.062941 -0.060752 -0.021345 -0.020251 0.041596 18.256529 20.242963 0.000000 -0.000000 16.641455 -0.000004 17.885170 2.686958 6 Cr 7.323100 0.959114 1.661234 1.412622 64.974642 0.10013633E+04 0.27301882E+05 14.571854 11.412298 0.826337 2.182821 0.992576 41.950645 106.615115 0.460595 0.487737 -1.086673 0.000000 -0.031823 -0.055121 0.063648 0.000000 0.000000 -0.000475 0.062109 -0.063224 -0.021347 -0.020245 0.041592 18.256554 20.243024 0.000000 -0.000000 17.574319 -0.538610 16.952320 2.686976 7 H 4.166844 3.829744 1.935927 0.127477 1.121500 0.82127046E+01 0.80233443E+02 1.709863 1.622314 -0.993865 2.414138 0.998420 3.294866 8.864068 0.521702 1.201752 -0.728445 0.025036 0.006102 0.029566 0.039220 -0.000470 0.000424 0.006452 0.018927 0.035575 -0.016858 0.003539 0.013319 1.732107 1.819887 -0.121288 0.403557 1.402360 0.016067 1.974074 -0.000174 8 H 1.679919 4.103297 1.895232 0.107735 1.218822 0.86748358E+01 0.86077213E+02 1.813749 1.666397 -1.086921 2.357306 0.997548 3.481222 9.496523 0.514224 1.200402 -0.727286 -0.026212 -0.004182 0.042365 0.049994 0.004367 0.000479 -0.010466 0.008438 0.043209 -0.016487 -0.001675 0.018162 1.895697 2.023996 -0.220265 -0.587674 1.500803 0.142860 2.162293 -0.000138 9 H 4.166844 8.152890 10.249366 0.127479 1.121446 0.82121332E+01 0.80225741E+02 1.709740 1.622203 -0.993793 2.414170 0.998422 3.294745 8.863364 0.521750 1.201671 -0.728464 0.025036 0.022551 -0.020068 0.039219 0.000602 0.000195 -0.015024 0.004076 -0.008968 -0.016855 0.003538 0.013317 1.731981 1.819747 0.410092 -0.096734 1.817100 -0.255568 1.559095 -0.000174 10 H 1.679919 7.980870 10.032810 0.107730 1.218853 0.86750897E+01 0.86080216E+02 1.813766 1.666411 -1.086980 2.357275 0.997546 3.481251 9.496576 0.514228 1.200387 -0.727289 -0.026211 0.038781 -0.017560 0.049994 -0.001769 -0.004022 -0.005949 -0.019996 -0.042084 -0.016486 -0.001676 0.018162 1.895716 2.024012 -0.398814 0.484599 1.873222 -0.357871 1.789914 -0.000141 11 H 4.166844 13.190966 2.348692 0.127479 1.121470 0.82123921E+01 0.80229282E+02 1.709797 1.622254 -0.993837 2.414148 0.998421 3.294822 8.863764 0.521727 1.201709 -0.728455 0.025036 -0.028655 -0.009497 0.039218 -0.000132 -0.000618 0.008573 -0.007098 -0.042497 -0.016856 0.003539 0.013317 1.732039 1.819813 -0.288833 -0.306800 1.844986 0.239514 1.531318 -0.000171 12 H 1.679919 13.089433 2.605944 0.107733 1.218866 0.86752431E+01 0.86082532E+02 1.813817 1.666454 -1.086931 2.357300 0.997548 3.481300 9.496902 0.514205 1.200429 -0.727279 -0.026212 -0.034599 -0.024806 0.049994 -0.002597 0.003543 0.016417 -0.001867 0.012298 -0.016488 -0.001676 0.018163 1.895772 2.024078 0.619110 0.103086 2.120729 0.215016 1.542508 -0.000138 13 H 10.479356 3.829744 1.935927 0.127477 1.121500 0.82127047E+01 0.80233444E+02 1.709863 1.622314 -0.993865 2.414137 0.998420 3.294866 8.864068 0.521702 1.201752 -0.728445 -0.025036 0.006102 0.029566 0.039220 0.000470 -0.000424 0.006452 0.018927 0.035575 -0.016858 0.003539 0.013319 1.732107 1.819887 0.121288 -0.403557 1.402360 0.016067 1.974075 -0.000174 14 H 12.966281 4.103297 1.895232 0.107735 1.218821 0.86748289E+01 0.86077127E+02 1.813748 1.666396 -1.086920 2.357306 0.997548 3.481221 9.496519 0.514224 1.200402 -0.727286 0.026212 -0.004182 0.042365 0.049994 -0.004367 -0.000479 -0.010466 0.008438 0.043209 -0.016487 -0.001675 0.018162 1.895696 2.023995 0.220265 0.587673 1.500803 0.142860 2.162292 -0.000138 15 H 10.479356 8.152890 10.249366 0.127479 1.121446 0.82121348E+01 0.80225762E+02 1.709741 1.622203 -0.993792 2.414170 0.998422 3.294745 8.863365 0.521750 1.201671 -0.728464 -0.025036 0.022551 -0.020068 0.039219 -0.000602 -0.000195 -0.015024 0.004076 -0.008968 -0.016855 0.003538 0.013317 1.731981 1.819748 -0.410092 0.096734 1.817100 -0.255568 1.559095 -0.000174 16 H 12.966281 7.980870 10.032810 0.107730 1.218852 0.86750841E+01 0.86080150E+02 1.813766 1.666410 -1.086980 2.357275 0.997546 3.481250 9.496574 0.514227 1.200388 -0.727289 0.026211 0.038781 -0.017560 0.049994 0.001769 0.004021 -0.005949 -0.019996 -0.042084 -0.016486 -0.001676 0.018162 1.895716 2.024012 0.398814 -0.484599 1.873222 -0.357871 1.789913 -0.000141 17 H 10.479356 13.190966 2.348692 0.127479 1.121470 0.82123904E+01 0.80229257E+02 1.709797 1.622254 -0.993837 2.414148 0.998421 3.294822 8.863762 0.521728 1.201709 -0.728455 -0.025036 -0.028655 -0.009497 0.039218 0.000132 0.000618 0.008573 -0.007098 -0.042497 -0.016856 0.003539 0.013317 1.732039 1.819813 0.288833 0.306799 1.844986 0.239514 1.531317 -0.000171 18 H 12.966281 13.089433 2.605944 0.107733 1.218865 0.86752363E+01 0.86082445E+02 1.813816 1.666453 -1.086931 2.357300 0.997548 3.481299 9.496898 0.514205 1.200429 -0.727279 0.026212 -0.034599 -0.024806 0.049994 0.002597 -0.003543 0.016417 -0.001867 0.012298 -0.016488 -0.001676 0.018163 1.895771 2.024077 -0.619109 -0.103086 2.120728 0.215016 1.542507 -0.000138 19 H 10.479356 -4.561456 12.598058 0.127478 1.121502 0.82127245E+01 0.80233625E+02 1.709859 1.622310 -0.993865 2.414135 0.998420 3.294871 8.864059 0.521705 1.201743 -0.728447 -0.025036 0.006102 -0.029565 0.039219 0.000470 0.000424 -0.006453 0.018927 0.035573 -0.016858 0.003540 0.013318 1.732103 1.819882 0.121288 0.403555 1.402357 -0.016067 1.974069 -0.000175 20 H 12.966281 -4.287903 12.638753 0.107732 1.218838 0.86749891E+01 0.86079269E+02 1.813780 1.666423 -1.086930 2.357301 0.997548 3.481256 9.496701 0.514214 1.200419 -0.727282 0.026212 -0.004182 -0.042366 0.049994 -0.004367 0.000478 0.010466 0.008438 0.043209 -0.016487 -0.001675 0.018162 1.895731 2.024034 0.220272 -0.587689 1.500827 -0.142864 2.162333 -0.000140 21 H 10.479356 -0.238310 4.284619 0.127480 1.121447 0.82121527E+01 0.80226114E+02 1.709754 1.622215 -0.993794 2.414171 0.998422 3.294754 8.863447 0.521743 1.201686 -0.728461 -0.025036 0.022552 0.020068 0.039219 -0.000602 0.000195 0.015024 0.004076 -0.008969 -0.016855 0.003538 0.013317 1.731995 1.819763 -0.410097 -0.096735 1.817114 0.255571 1.559107 -0.000171 22 H 12.966281 -0.410330 4.501175 0.107732 1.218836 0.86749480E+01 0.86078390E+02 1.813743 1.666392 -1.086969 2.357281 0.997546 3.481230 9.496471 0.514233 1.200379 -0.727291 0.026211 0.038782 0.017560 0.049994 0.001769 -0.004022 0.005949 -0.019997 -0.042084 -0.016487 -0.001676 0.018163 1.895691 2.023985 0.398806 0.484589 1.873197 0.357864 1.789891 -0.000138 23 H 10.479356 4.799766 12.185293 0.127478 1.121466 0.82123456E+01 0.80228631E+02 1.709786 1.622244 -0.993834 2.414149 0.998421 3.294807 8.863683 0.521732 1.201701 -0.728457 -0.025036 -0.028655 0.009496 0.039218 0.000132 -0.000618 -0.008573 -0.007098 -0.042497 -0.016856 0.003539 0.013317 1.732028 1.819801 0.288831 -0.306797 1.844974 -0.239513 1.531309 -0.000172 24 H 12.966281 4.698233 11.928041 0.107732 1.218863 0.86752050E+01 0.86081974E+02 1.813807 1.666445 -1.086930 2.357300 0.997548 3.481284 9.496818 0.514209 1.200421 -0.727281 0.026212 -0.034598 0.024805 0.049994 0.002598 0.003543 -0.016416 -0.001867 0.012296 -0.016487 -0.001676 0.018163 1.895760 2.024064 -0.619104 0.103086 2.120716 -0.215015 1.542500 -0.000139 25 H 4.166844 -4.561456 12.598058 0.127478 1.121502 0.82127176E+01 0.80233537E+02 1.709858 1.622309 -0.993865 2.414136 0.998420 3.294870 8.864054 0.521706 1.201743 -0.728447 0.025036 0.006102 -0.029565 0.039219 -0.000470 -0.000424 -0.006453 0.018927 0.035574 -0.016858 0.003540 0.013318 1.732102 1.819881 -0.121288 -0.403554 1.402356 -0.016067 1.974067 -0.000175 26 H 1.679919 -4.287903 12.638753 0.107732 1.218838 0.86749877E+01 0.86079251E+02 1.813779 1.666422 -1.086930 2.357302 0.997548 3.481256 9.496700 0.514214 1.200418 -0.727282 -0.026212 -0.004182 -0.042366 0.049994 0.004367 -0.000478 0.010466 0.008438 0.043209 -0.016487 -0.001675 0.018162 1.895731 2.024033 -0.220272 0.587689 1.500827 -0.142864 2.162332 -0.000140 27 H 4.166844 -0.238310 4.284619 0.127480 1.121447 0.82121529E+01 0.80226119E+02 1.709754 1.622215 -0.993794 2.414171 0.998422 3.294754 8.863448 0.521742 1.201686 -0.728460 0.025036 0.022552 0.020068 0.039219 0.000602 -0.000195 0.015024 0.004076 -0.008969 -0.016855 0.003538 0.013317 1.731995 1.819763 0.410097 0.096735 1.817115 0.255571 1.559107 -0.000171 28 H 1.679919 -0.410330 4.501175 0.107732 1.218836 0.86749479E+01 0.86078394E+02 1.813744 1.666392 -1.086969 2.357281 0.997546 3.481230 9.496473 0.514233 1.200380 -0.727291 -0.026211 0.038782 0.017560 0.049994 -0.001769 0.004022 0.005949 -0.019997 -0.042084 -0.016487 -0.001676 0.018163 1.895692 2.023986 -0.398806 -0.484589 1.873198 0.357864 1.789891 -0.000138 29 H 4.166844 4.799766 12.185293 0.127478 1.121466 0.82123416E+01 0.80228583E+02 1.709786 1.622244 -0.993833 2.414149 0.998421 3.294806 8.863680 0.521732 1.201701 -0.728457 0.025036 -0.028655 0.009496 0.039218 -0.000132 0.000618 -0.008573 -0.007098 -0.042497 -0.016856 0.003539 0.013317 1.732028 1.819800 -0.288831 0.306797 1.844974 -0.239513 1.531308 -0.000172 30 H 1.679919 4.698233 11.928041 0.107731 1.218862 0.86752022E+01 0.86081938E+02 1.813806 1.666445 -1.086930 2.357300 0.997548 3.481284 9.496817 0.514209 1.200421 -0.727281 -0.026212 -0.034598 0.024805 0.049994 -0.002598 -0.003543 -0.016416 -0.001867 0.012296 -0.016487 -0.001676 0.018163 1.895760 2.024064 0.619104 -0.103086 2.120715 -0.215015 1.542500 -0.000139 31 H 7.323100 -4.511109 7.813470 0.112556 1.094926 0.73262613E+01 0.68333924E+02 1.579588 1.450036 -0.704916 2.545343 0.999818 3.006152 7.456758 0.610162 1.076234 -0.762234 -0.000000 0.018650 -0.032304 0.037301 -0.000000 -0.000000 -0.001580 -0.029856 0.033508 -0.020513 0.008432 0.012081 1.665584 1.244379 -0.000000 0.000000 1.585082 -0.504207 2.167292 0.000266 32 H 7.323100 9.022218 0.000000 0.112558 1.095165 0.73283017E+01 0.68359030E+02 1.579957 1.450348 -0.704937 2.545331 0.999818 3.006445 7.458285 0.610016 1.076396 -0.762191 0.000000 -0.037298 -0.000000 0.037298 -0.000000 -0.000000 0.000001 -0.032593 0.025309 -0.020514 0.008436 0.012078 1.665994 1.244628 -0.000000 -0.000000 2.459105 0.000001 1.294248 0.000259 33 H 7.323100 3.880091 6.720515 0.112539 1.094887 0.73259281E+01 0.68329754E+02 1.579522 1.449982 -0.704922 2.545342 0.999818 3.006111 7.456496 0.610190 1.076202 -0.762243 0.000000 0.018651 0.032304 0.037302 0.000000 0.000000 0.001581 -0.029857 0.033508 -0.020513 0.008431 0.012082 1.665511 1.244335 0.000000 0.000000 1.585015 0.504172 2.167183 0.000263 34 H 0.000000 9.174099 2.643732 0.125915 1.320885 0.10150591E+02 0.10516858E+03 1.941974 1.827359 -1.410972 2.214369 0.993353 3.669430 10.361003 0.479208 1.233637 -0.719498 -0.000000 0.012725 -0.038254 0.040315 0.000000 0.000000 -0.006610 0.004464 0.041578 -0.010925 -0.004697 0.015622 1.994169 1.467246 0.000000 0.000000 2.032156 -0.184604 2.483105 -0.000010 35 H 0.000000 6.093689 5.267116 0.125918 1.320863 0.10150339E+02 0.10516488E+03 1.941918 1.827308 -1.411011 2.214351 0.993352 3.669367 10.360631 0.479227 1.233600 -0.719506 -0.000000 -0.039493 0.008108 0.040316 0.000000 -0.000000 -0.006665 -0.018524 -0.027392 -0.010926 -0.004697 0.015622 1.994110 1.467210 -0.000000 -0.000000 2.530164 -0.102967 1.984956 -0.000013 36 H 0.000000 9.905812 6.623137 0.125918 1.320810 0.10149821E+02 0.10515813E+03 1.941866 1.827262 -1.410951 2.214379 0.993353 3.669285 10.360317 0.479234 1.233600 -0.719507 -0.000000 0.026769 0.030148 0.040317 0.000000 0.000000 0.013276 -0.007080 0.006953 -0.010927 -0.004699 0.015626 1.994056 1.467177 0.000000 -0.000000 2.210361 0.287559 2.304631 -0.000014 37 H 0.000000 0.782899 11.890253 0.125917 1.320812 0.10149882E+02 0.10515918E+03 1.941889 1.827284 -1.410936 2.214387 0.993354 3.669313 10.360504 0.479223 1.233623 -0.719501 0.000000 0.012725 0.038256 0.040317 -0.000000 -0.000000 0.006611 0.004464 0.041590 -0.010926 -0.004700 0.015626 1.994080 1.467194 -0.000000 0.000000 2.032061 0.184594 2.482985 -0.000011 38 H 0.000000 -2.297511 9.266869 0.125915 1.320905 0.10150747E+02 0.10517027E+03 1.941965 1.827349 -1.411035 2.214338 0.993352 3.669438 10.360921 0.479220 1.233606 -0.719505 -0.000000 -0.039492 -0.008108 0.040316 -0.000000 -0.000000 0.006664 -0.018522 -0.027391 -0.010925 -0.004696 0.015620 1.994160 1.467239 0.000000 -0.000000 2.530234 0.102969 1.985008 -0.000014 39 H 0.000000 1.514612 7.910848 0.125919 1.320845 0.10150158E+02 0.10516261E+03 1.941907 1.827298 -1.410966 2.214372 0.993353 3.669336 10.360546 0.479226 1.233608 -0.719505 -0.000000 0.026768 -0.030147 0.040316 0.000000 0.000000 -0.013274 -0.007078 0.006950 -0.010926 -0.004697 0.015623 1.994100 1.467203 -0.000000 -0.000000 2.210413 -0.287566 2.304683 -0.000012 40 H 7.323100 -4.536283 11.851011 0.106212 1.224087 0.90125547E+01 0.89723611E+02 1.787924 1.679981 -0.992153 2.406943 0.998217 3.338150 8.936902 0.523908 1.174335 -0.735874 0.000000 0.030110 0.045167 0.054284 0.000000 -0.000000 0.012341 -0.032308 0.022459 -0.019897 -0.002636 0.022533 1.822377 1.488851 -0.000000 0.000000 1.699653 0.315125 2.278628 0.000145 41 H 7.323100 -3.371584 9.775558 0.121813 1.091619 0.76037559E+01 0.71606494E+02 1.575040 1.479292 -0.797663 2.505194 0.999641 3.029710 7.558968 0.602658 1.079222 -0.761471 0.000000 0.037850 -0.005926 0.038311 0.000000 0.000000 -0.000333 -0.035647 0.028884 -0.022637 0.009596 0.013042 1.607376 1.261573 -0.000000 0.000000 2.201764 -0.080566 1.358792 -0.000280 42 H 7.323100 4.140218 12.537015 0.106210 1.224162 0.90132442E+01 0.89732340E+02 1.788011 1.680057 -0.992180 2.406929 0.998217 3.338231 8.937260 0.523890 1.174351 -0.735870 0.000000 0.024061 -0.048660 0.054283 0.000000 -0.000000 -0.004039 -0.017926 0.065595 -0.019896 -0.002635 0.022531 1.822468 1.488913 0.000000 -0.000000 1.861079 -0.408301 2.117413 0.000146 43 H 7.323100 1.760474 12.566083 0.121817 1.091736 0.76048372E+01 0.71619966E+02 1.575230 1.479460 -0.797659 2.505196 0.999641 3.029840 7.559722 0.602579 1.079314 -0.761447 0.000000 -0.024057 -0.029814 0.038309 -0.000000 0.000000 0.001632 -0.033403 0.035619 -0.022638 0.009596 0.013042 1.607574 1.261704 0.000000 0.000000 1.639509 0.405376 1.921508 -0.000279 44 H 7.323100 0.396065 4.679943 0.106204 1.224232 0.90139144E+01 0.89740909E+02 1.788099 1.680135 -0.992221 2.406909 0.998216 3.338332 8.937699 0.523869 1.174373 -0.735865 -0.000000 -0.054170 0.003492 0.054283 0.000000 -0.000000 -0.008300 -0.039298 0.001479 -0.019895 -0.002633 0.022529 1.822559 1.488978 0.000000 0.000000 2.407061 0.093157 1.571638 0.000147 45 H 7.323100 1.611110 6.726328 0.121798 1.091681 0.76042836E+01 0.71612679E+02 1.575096 1.479341 -0.797686 2.505181 0.999641 3.029803 7.559255 0.602650 1.079219 -0.761472 -0.000000 -0.013791 0.035741 0.038309 -0.000000 -0.000000 -0.001295 -0.032818 0.037357 -0.022635 0.009596 0.013040 1.607435 1.261611 0.000000 0.000000 1.499811 -0.324752 2.060882 -0.000276 46 H 7.323100 3.854917 2.682974 0.106206 1.224145 0.90131115E+01 0.89730792E+02 1.788003 1.680050 -0.992188 2.406925 0.998216 3.338236 8.937296 0.523888 1.174360 -0.735868 -0.000000 0.030110 -0.045167 0.054283 -0.000000 0.000000 -0.012340 -0.032305 0.022460 -0.019896 -0.002635 0.022531 1.822459 1.488909 0.000000 -0.000000 1.699729 -0.315146 2.278740 0.000145 47 H 7.323100 5.019616 4.758427 0.121798 1.091670 0.76041884E+01 0.71611622E+02 1.575093 1.479338 -0.797690 2.505180 0.999641 3.029782 7.559216 0.602646 1.079228 -0.761470 0.000000 0.037850 0.005927 0.038311 0.000000 -0.000000 0.000334 -0.035646 0.028886 -0.022637 0.009596 0.013041 1.607433 1.261610 0.000000 -0.000000 2.201856 0.080573 1.358833 -0.000280 48 H 7.323100 12.531418 1.996970 0.106212 1.224163 0.90132693E+01 0.89732777E+02 1.788022 1.680067 -0.992171 2.406933 0.998217 3.338246 8.937350 0.523884 1.174362 -0.735868 0.000000 0.024061 0.048659 0.054283 -0.000000 -0.000000 0.004038 -0.017926 0.065596 -0.019896 -0.002635 0.022531 1.822480 1.488921 -0.000000 -0.000000 1.861093 0.408306 2.117426 0.000147 49 H 7.323100 10.151674 1.967902 0.121817 1.091751 0.76049831E+01 0.71621849E+02 1.575264 1.479490 -0.797657 2.505196 0.999641 3.029844 7.559816 0.602562 1.079337 -0.761441 -0.000000 -0.024057 0.029814 0.038309 0.000000 0.000000 -0.001631 -0.033402 0.035621 -0.022638 0.009596 0.013042 1.607609 1.261727 -0.000000 -0.000000 1.639547 -0.405389 1.921552 -0.000277 50 H 7.323100 8.787265 9.854042 0.106208 1.224172 0.90133311E+01 0.89733264E+02 1.788008 1.680055 -0.992195 2.406924 0.998216 3.338231 8.937212 0.523896 1.174337 -0.735874 0.000000 -0.054172 -0.003492 0.054284 0.000000 -0.000000 0.008301 -0.039301 0.001477 -0.019896 -0.002634 0.022531 1.822465 1.488911 -0.000000 0.000000 2.406922 -0.093149 1.571561 0.000146 51 H 7.323100 10.002310 7.807657 0.121812 1.091616 0.76037116E+01 0.71605749E+02 1.575010 1.479266 -0.797660 2.505194 0.999641 3.029727 7.558916 0.602678 1.079191 -0.761479 0.000000 -0.013792 -0.035741 0.038309 0.000000 -0.000000 0.001296 -0.032818 0.037357 -0.022635 0.009595 0.013040 1.607345 1.261552 0.000000 0.000000 1.499733 0.324724 2.060749 -0.000278 52 C 3.668873 3.867504 1.140918 -0.151676 33.220638 0.44856646E+03 0.10606910E+05 8.989745 7.064655 0.154906 2.016444 0.999692 29.572190 84.694841 0.620808 0.417240 -1.065851 0.008520 0.037379 -0.016967 0.041925 0.005596 0.008953 -0.021833 0.010414 0.059252 -0.028950 -0.002236 0.031186 10.536528 15.124720 -4.485382 -0.182579 7.106471 1.318733 9.378394 -0.008639 53 C 2.189607 4.041202 1.107490 0.084899 27.380748 0.34900279E+03 0.77623156E+04 7.980841 6.271754 0.212319 2.078060 0.999725 26.227762 73.207813 0.651573 0.422650 -1.060835 -0.007555 -0.008398 -0.049936 0.051198 0.028138 -0.009324 0.023055 -0.057293 0.046658 -0.052607 0.007956 0.044651 9.312989 13.104908 -3.526482 -1.024817 5.913551 -0.341616 8.920509 -0.002743 54 C 3.668873 7.445512 10.614169 -0.151677 33.219245 0.44854534E+03 0.10606245E+05 8.989381 7.064413 0.154987 2.016471 0.999692 29.571618 84.691498 0.620831 0.417231 -1.065860 0.008524 -0.033390 -0.023899 0.041936 0.004951 -0.009332 -0.004154 -0.034620 -0.075792 -0.028941 -0.002234 0.031174 10.536059 15.123990 2.084401 3.975553 7.668017 -1.643084 8.816170 -0.008651 55 C 2.189607 7.329713 10.480457 0.084897 27.380551 0.34900003E+03 0.77622313E+04 7.980775 6.271715 0.212321 2.078059 0.999725 26.227689 73.207261 0.651578 0.422648 -1.060838 -0.007556 -0.039046 0.032241 0.051197 -0.022147 -0.019714 -0.009225 -0.033339 0.118528 -0.052613 0.007957 0.044656 9.312886 13.104682 0.875672 3.566374 8.464585 -1.131263 6.369392 -0.002742 56 C 3.668873 13.860584 2.778898 -0.151673 33.219815 0.44855322E+03 0.10606492E+05 8.989515 7.064489 0.154943 2.016456 0.999692 29.571863 84.692793 0.620825 0.417233 -1.065858 0.008524 -0.004001 0.040861 0.041932 -0.010556 0.000377 0.025985 0.003191 0.037631 -0.028943 -0.002234 0.031177 10.536252 15.124337 2.400786 -3.793023 9.952219 0.324377 6.532201 -0.008626 57 C 2.189607 13.802685 2.946039 0.084894 27.381085 0.34900751E+03 0.77624502E+04 7.980911 6.271798 0.212303 2.078052 0.999725 26.227982 73.208669 0.651571 0.422650 -1.060835 -0.007552 0.047445 0.017697 0.051198 -0.005995 0.029031 -0.013829 -0.073279 -0.001278 -0.052611 0.007957 0.044654 9.313076 13.105020 2.650824 -2.541615 7.873024 1.472880 6.961183 -0.002742 58 C 10.977327 3.867504 1.140918 -0.151676 33.220635 0.44856640E+03 0.10606908E+05 8.989745 7.064654 0.154906 2.016444 0.999692 29.572189 84.694836 0.620809 0.417240 -1.065851 -0.008520 0.037379 -0.016967 0.041925 -0.005597 -0.008953 -0.021833 0.010414 0.059252 -0.028950 -0.002236 0.031186 10.536528 15.124719 4.485382 0.182579 7.106471 1.318733 9.378394 -0.008638 59 C 12.456593 4.041202 1.107490 0.084899 27.380767 0.34900309E+03 0.77623240E+04 7.980846 6.271758 0.212318 2.078060 0.999725 26.227772 73.207856 0.651573 0.422650 -1.060835 0.007555 -0.008398 -0.049936 0.051197 -0.028138 0.009324 0.023055 -0.057293 0.046658 -0.052607 0.007956 0.044651 9.312995 13.104917 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-1.136995 -0.034247 -0.036809 0.007978 0.050906 -0.003647 -0.053319 0.021932 -0.033525 0.052842 -0.062771 0.001457 0.061314 11.467114 12.735261 6.663936 1.505758 14.424604 0.166664 7.241476 0.010945 142 O 7.323100 0.000000 0.000000 -1.059150 64.537992 0.14158615E+04 0.43177253E+05 12.585032 11.359864 0.024762 1.910571 0.999494 38.766804 113.206930 0.587645 0.341788 -1.157924 0.000000 0.000000 0.000001 0.000001 -0.000000 0.000000 0.000001 0.124022 -0.124014 -0.041342 -0.041338 0.082680 14.216805 10.074676 0.000000 -0.000000 16.287913 -0.000020 16.287827 0.127367 143 O 0.000000 5.297532 2.894007 -0.587340 29.494214 0.44186976E+03 0.10088220E+05 7.424617 6.371055 0.768044 2.287818 0.998119 27.300668 69.354308 0.778800 0.344477 -1.153750 -0.000000 0.023481 0.003898 0.023802 0.000000 -0.000000 -0.005994 0.026732 -0.278162 -0.093006 0.033279 0.059727 8.332256 5.602621 -0.000000 -0.000000 12.193130 1.768401 7.201016 0.000004 144 O 0.000000 6.996583 1.485373 -0.545266 34.193368 0.47927524E+03 0.11199183E+05 8.376256 6.713011 0.443176 2.197971 0.997964 27.084924 70.271450 0.743402 0.352599 -1.143728 -0.000000 -0.019082 0.014817 0.024159 -0.000000 0.000000 -0.003271 0.018005 0.236647 -0.048528 -0.030439 0.078966 10.026629 5.144036 0.000000 0.000000 7.836885 2.380957 17.098967 -0.000026 145 O 0.000000 8.248717 8.499184 -0.587338 29.493877 0.44186362E+03 0.10088041E+05 7.424547 6.371002 0.768052 2.287820 0.998119 27.300585 69.353876 0.778805 0.344476 -1.153751 0.000000 -0.008362 -0.022282 0.023800 -0.000000 -0.000000 0.057435 0.115814 -0.010902 -0.093002 0.033278 0.059724 8.332170 5.602569 0.000000 -0.000000 6.917498 1.277428 12.476443 0.000018 146 O 0.000000 6.179280 7.732080 -0.545255 34.191141 0.47924058E+03 0.11198148E+05 8.375810 6.712707 0.443228 2.197995 0.997964 27.084423 70.268985 0.743431 0.352592 -1.143736 -0.000000 0.022372 0.009117 0.024158 0.000000 0.000000 -0.053498 -0.080313 -0.058344 -0.048531 -0.030433 0.078963 10.026023 5.143792 -0.000000 -0.000000 12.720761 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27.084548 70.269573 0.743424 0.352594 -1.143734 -0.000000 0.022373 -0.009118 0.024159 0.000000 0.000000 0.053502 -0.080311 -0.058340 -0.048534 -0.030432 0.078966 10.026158 5.143846 -0.000000 -0.000000 12.720909 5.200744 12.213718 -0.000025 153 O 0.000000 3.236150 11.393191 -0.587337 29.494255 0.44187055E+03 0.10088241E+05 7.424627 6.371065 0.768023 2.287810 0.998118 27.300632 69.354207 0.778799 0.344477 -1.153750 -0.000000 -0.015117 -0.018381 0.023799 0.000000 -0.000000 0.051435 0.126203 0.020280 -0.093001 0.033279 0.059721 8.332262 5.602632 -0.000000 -0.000000 9.980561 3.045843 9.413592 0.000028 154 O 0.000000 3.606538 9.217453 -0.545268 34.192198 0.47925741E+03 0.11198651E+05 8.376022 6.712855 0.443223 2.197990 0.997964 27.084707 70.270307 0.743417 0.352596 -1.143732 0.000000 -0.003291 0.023933 0.024159 -0.000000 -0.000000 -0.056774 -0.074648 -0.041350 -0.048535 -0.030433 0.078968 10.026302 5.143907 -0.000000 0.000000 16.844741 -2.820070 8.090258 -0.000037 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 7.999792 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= 305343 The rms potential error without charges in kcal/mol is= 11.12435 The rms potential error with partial charges in kcal/mol is= 1.21643 The RRMSE value at monopole order= 0.10935 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.22024 The RRMSE value at monopole order with cloud penetration is= 0.10969 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.37363 The RRMSE value at dipole order= 0.03359 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.36298 The RRMSE value at dipole order with cloud penetration= 0.03263 ****************************************************** 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.