218 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 15.939000 0.000000 0.000000 }, { -7.969500 13.803579 0.000000 }, { 0.000000 0.000000 16.463000 }] Cd 0.000000 9.202294 2.865879 1.054797 Cd 7.969500 4.601285 13.597121 1.054793 Ag -1.068710 5.667750 4.352817 0.597633 Ag -2.526730 11.895234 4.352817 0.597665 Ag 3.595440 10.044174 4.352817 0.597673 Ag 9.038210 8.135829 12.110183 0.597566 Ag 10.496230 1.908345 12.110183 0.597598 Ag 4.374060 3.759405 12.110183 0.597614 H -3.320094 6.465596 3.613629 0.155749 H -2.170892 9.262202 6.642821 0.122253 H 10.861632 7.201327 4.802257 0.134705 H -3.452387 9.342262 8.575577 0.135170 H 9.571370 7.288290 6.731721 0.132510 H -1.526956 6.857618 16.051425 0.129023 H 11.895276 5.118367 2.155007 0.130738 H -2.126263 5.330942 14.446283 0.131377 H 11.362116 3.532336 0.548218 0.123729 H -0.710082 13.446066 3.613629 0.155744 H 1.137248 11.052526 6.642821 0.122254 H 8.775216 0.796467 4.802257 0.134704 H 1.847330 12.122303 8.575577 0.135170 H 9.495659 1.870385 6.731721 0.132509 H -1.267151 11.697153 16.051425 0.129025 H 6.454498 0.942784 2.155007 0.130737 H -2.289637 12.979505 14.446283 0.131377 H 5.347535 2.197530 0.548218 0.123729 H 4.030176 7.695495 3.613629 0.155746 H 1.033644 7.292431 6.642821 0.122253 H 4.271652 5.805785 4.802257 0.134704 H 1.605057 6.142593 8.575577 0.135170 H 4.841471 4.644904 6.731721 0.132510 H 2.794107 9.052387 16.051425 0.129023 H 5.558726 7.742427 2.155007 0.130738 H 4.415900 9.296710 14.446283 0.131378 H 7.198849 8.073713 0.548218 0.123728 H 11.289594 7.337983 12.849372 0.155757 H 10.140392 4.541377 9.820180 0.122254 H -2.892132 6.602252 11.660743 0.134705 H 11.421887 4.461317 7.887423 0.135170 H -1.601869 6.515289 9.731279 0.132510 H 9.496456 6.945961 0.411575 0.129024 H -3.925776 8.685212 14.307993 0.130738 H 10.095763 8.472637 2.016717 0.131377 H -3.392616 10.271243 15.914782 0.123728 H 8.679582 0.357513 12.849372 0.155752 H 6.832252 2.751053 9.820180 0.122254 H -0.805716 13.007112 11.660743 0.134704 H 6.122170 1.681276 7.887423 0.135170 H -1.526159 11.933194 9.731279 0.132510 H 9.236650 2.106426 0.411575 0.129025 H 1.515002 12.860795 14.307993 0.130738 H 10.259137 0.824074 2.016717 0.131377 H 2.621965 11.606049 15.914782 0.123728 H 3.939324 6.108084 12.849372 0.155752 H 6.935856 6.511148 9.820180 0.122253 H 3.697848 7.997794 11.660743 0.134704 H 6.364443 7.660986 7.887423 0.135170 H 3.128029 9.158675 9.731279 0.132510 H 5.175393 4.751192 0.411575 0.129023 H 2.410774 6.061152 14.307993 0.130738 H 3.553600 4.506869 2.016717 0.131378 H 0.770651 5.729866 15.914782 0.123728 C -2.233054 7.172340 2.054582 0.376642 C -2.801279 7.193045 3.355159 -0.454290 C -2.633123 8.240737 4.283673 0.397951 C -3.530488 8.268344 5.528275 0.008835 C -3.018847 8.881223 6.659284 -0.118219 C 11.176427 7.647183 5.554616 -0.078614 C -3.780731 8.925394 7.811694 -0.103624 C 10.408167 7.691354 6.710319 -0.080678 C 10.895103 8.338742 7.819925 0.058098 C 10.117280 8.324938 9.025017 0.348101 C -2.684128 6.092900 1.060217 0.013752 C -2.137420 6.186764 16.252274 -0.099737 C 12.308893 5.141833 1.321979 -0.086388 C -2.506408 5.279869 15.294127 -0.100462 C 11.964610 4.211472 0.350662 -0.085425 C 12.520881 4.305336 15.555889 0.059377 C 12.108061 3.410864 14.545061 0.329598 C -0.641545 12.151291 2.054582 0.376674 C -0.339501 12.633036 3.355159 -0.454253 C 0.483749 11.963562 4.283673 0.397961 C 0.956340 12.726900 5.528275 0.008831 C 1.231288 11.977365 6.659284 -0.118219 C 9.003941 0.300918 5.554616 -0.078613 C 1.650483 12.615091 7.811694 -0.103623 C 9.426325 0.944165 6.710319 -0.080678 C 9.743511 0.198772 7.819925 0.058097 C 10.120468 0.879288 9.025017 0.348103 C -1.350830 13.081652 1.060217 0.013750 C -1.542895 12.561257 16.252274 -0.099732 C 6.268012 0.572849 1.321979 -0.086389 C -2.143795 13.334257 15.294127 -0.100464 C 5.634436 1.336186 0.350662 -0.085425 C 5.437590 0.807509 15.555889 0.059378 C 4.869364 1.612258 14.545061 0.329597 C 2.874599 8.283528 2.054582 0.376644 C 3.140780 7.781077 3.355159 -0.454253 C 2.149374 7.402859 4.283673 0.397946 C 2.574149 6.611914 5.528275 0.008834 C 1.787559 6.748570 6.659284 -0.118219 C 3.728132 5.855478 5.554616 -0.078611 C 2.130247 6.066673 7.811694 -0.103623 C 4.074008 5.168060 6.710319 -0.080678 C 3.269886 5.266065 7.819925 0.058100 C 3.670752 4.599353 9.025017 0.348102 C 4.034958 8.432606 1.060217 0.013751 C 3.680315 8.859137 16.252274 -0.099733 C 5.331596 8.088897 1.321979 -0.086387 C 4.650203 8.993032 15.294127 -0.100462 C 6.309453 8.255921 0.350662 -0.085425 C 5.950029 8.690733 15.555889 0.059378 C 6.931074 8.780457 14.545061 0.329596 C 10.202554 6.631239 14.408418 0.376644 C 10.770779 6.610534 13.107841 -0.454382 C 10.602623 5.562842 12.179327 0.397952 C 11.499989 5.535235 10.934725 0.008827 C 10.988347 4.922356 9.803717 -0.118221 C -3.206927 6.156396 10.908384 -0.078618 C 11.750231 4.878185 8.651307 -0.103623 C -2.438667 6.112225 9.752681 -0.080678 C -2.925603 5.464837 8.643075 0.058098 C -2.147780 5.478641 7.437983 0.348100 C 10.653628 7.710679 15.402783 0.013747 C 10.106920 7.616815 0.210726 -0.099738 C -4.339393 8.661746 15.141021 -0.086391 C 10.475908 8.523710 1.168873 -0.100460 C -3.995110 9.592107 16.112338 -0.085425 C -4.551381 9.498243 0.907111 0.059378 C -4.138561 10.392715 1.917940 0.329598 C 8.611045 1.652288 14.408418 0.376675 C 8.309001 1.170543 13.107841 -0.454344 C 7.485751 1.840017 12.179327 0.397962 C 7.013160 1.076679 10.934725 0.008824 C 6.738212 1.826214 9.803717 -0.118221 C -1.034441 13.502661 10.908384 -0.078617 C 6.319017 1.188488 8.651307 -0.103622 C -1.456825 12.859414 9.752681 -0.080678 C -1.774011 13.604807 8.643075 0.058097 C -2.150968 12.924291 7.437983 0.348103 C 9.320330 0.721927 15.402783 0.013744 C 9.512395 1.242322 0.210726 -0.099733 C 1.701488 13.230730 15.141021 -0.086391 C 10.113295 0.469322 1.168873 -0.100461 C 2.335063 12.467393 16.112338 -0.085424 C 2.531910 12.996070 0.907111 0.059379 C 3.100136 12.191321 1.917940 0.329599 C 5.094901 5.520051 14.408418 0.376646 C 4.828720 6.022502 13.107841 -0.454332 C 5.820126 6.400720 12.179327 0.397947 C 5.395351 7.191665 10.934725 0.008826 C 6.181941 7.055009 9.803717 -0.118221 C 4.241368 7.948101 10.908384 -0.078614 C 5.839253 7.736906 8.651307 -0.103622 C 3.895492 8.635519 9.752681 -0.080677 C 4.699614 8.537514 8.643075 0.058100 C 4.298748 9.204226 7.437983 0.348103 C 3.934542 5.370973 15.402783 0.013745 C 4.289185 4.944442 0.210726 -0.099734 C 2.637904 5.714682 15.141021 -0.086389 C 3.319297 4.810547 1.168873 -0.100459 C 1.660047 5.547658 16.112338 -0.085424 C 2.019471 5.112846 0.907111 0.059379 C 1.038426 5.023122 1.917940 0.329596 N 11.771748 2.687557 13.726849 -0.364900 N 9.498050 8.318037 9.971639 -0.377746 N 4.411118 2.265167 13.726849 -0.364897 N 10.424106 1.419008 9.971639 -0.377748 N 7.725633 8.850855 13.726849 -0.364900 N 3.986344 4.066534 9.971639 -0.377746 N -3.802248 11.116022 2.736151 -0.364899 N -1.528550 5.485542 6.491361 -0.377744 N 3.558382 11.538412 2.736151 -0.364898 N -2.454606 12.384571 6.491361 -0.377747 N 0.243867 4.952724 2.736151 -0.364899 N 3.983156 9.737045 6.491361 -0.377745 O -1.386693 7.981229 1.624898 -0.450189 O -1.832985 9.190423 4.201358 -0.487798 O -0.364206 11.013876 1.624898 -0.450243 O 0.906132 10.795779 4.201358 -0.487830 O 1.750899 8.612053 1.624898 -0.450175 O 0.926853 7.620956 4.201358 -0.487781 O 9.356193 5.822350 14.838102 -0.450228 O 9.802485 4.613156 12.261642 -0.487846 O 8.333706 2.789703 14.838102 -0.450284 O 7.063368 3.007800 12.261642 -0.487875 O 6.218601 5.191526 14.838102 -0.450212 O 7.042647 6.182623 12.261642 -0.487826 B 11.682490 3.479882 4.560251 1.082255 B 5.141921 1.946305 4.560251 1.082255 B 7.084089 8.377392 4.560251 1.082255 B -3.712990 10.323697 11.902749 1.082254 B 2.827579 11.857274 11.902749 1.082255 B 0.885411 5.426187 11.902749 1.082255 F 12.988691 3.522673 4.137152 -0.492059 F 11.108686 4.719444 4.413730 -0.478096 F 11.652206 3.126511 5.880584 -0.479890 F 10.967626 2.575748 3.827648 -0.480903 F 4.525879 0.793706 4.137152 -0.492061 F 6.502315 1.823453 4.413730 -0.478096 F 4.851035 2.149217 5.880584 -0.479891 F 4.716350 3.017462 3.827648 -0.480902 F 6.393930 9.487200 4.137152 -0.492060 F 6.297499 7.260683 4.413730 -0.478096 F 7.405259 8.527851 5.880584 -0.479891 F 8.224524 8.210369 3.827648 -0.480902 F -5.019191 10.280906 12.325848 -0.492057 F -3.139186 9.084135 12.049270 -0.478096 F -3.682706 10.677068 10.582416 -0.479891 F -2.998126 11.227831 12.635353 -0.480903 F 3.443621 13.009873 12.325848 -0.492060 F 1.467185 11.980126 12.049270 -0.478096 F 3.118465 11.654362 10.582416 -0.479891 F 3.253150 10.786117 12.635353 -0.480902 F 1.575570 4.316379 12.325848 -0.492059 F 1.672001 6.542896 12.049270 -0.478095 F 0.564241 5.275728 10.582416 -0.479891 F -0.255024 5.593210 12.635353 -0.480903 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 0.000000 9.202294 2.865879 1.054797 171.013049 0.39165020E+04 0.14465645E+06 23.512008 19.587834 0.695018 1.974359 0.995777 73.402843 192.163512 0.451399 0.367372 -1.210896 -0.000001 0.000072 -0.019753 0.019753 0.000008 0.000017 0.000076 -0.000160 0.336746 -0.056205 -0.056044 0.112249 29.080769 34.697599 0.000221 -0.000023 34.694458 0.000132 17.850250 0.012592 2 Cd 7.969500 4.601285 13.597121 1.054793 171.011181 0.39164425E+04 0.14465363E+06 23.511776 19.587629 0.695037 1.974368 0.995777 73.402408 192.161622 0.451404 0.367370 -1.210899 0.000001 -0.000072 0.019754 0.019754 0.000008 0.000017 0.000076 -0.000159 0.336747 -0.056205 -0.056044 0.112249 29.080502 34.697292 0.000219 -0.000024 34.694153 0.000128 17.850062 0.012582 3 Ag -1.068710 5.667750 4.352817 0.597633 165.586199 0.40080170E+04 0.14838646E+06 23.891580 20.769605 1.354472 2.133316 0.997599 78.364797 203.118263 0.409905 0.403607 -1.186797 0.006534 -0.088800 0.018442 0.090930 0.030659 -0.040862 0.018704 0.008000 0.034054 -0.061126 0.014138 0.046989 28.571058 31.787087 0.494302 -10.993275 18.082608 -1.395014 35.843478 0.073497 4 Ag -2.526730 11.895234 4.352817 0.597665 165.580541 0.40078393E+04 0.14837809E+06 23.890951 20.769068 1.354524 2.133338 0.997598 78.363768 203.113761 0.409913 0.403604 -1.186800 -0.080171 0.038729 0.018441 0.090925 -0.011872 0.036621 0.026045 -0.057093 0.034051 -0.061123 0.014132 0.046991 28.570262 21.080104 5.686960 4.288435 28.788241 10.217520 35.842440 0.073572 5 Ag 3.595440 10.044174 4.352817 0.597673 165.579397 0.40078141E+04 0.14837691E+06 23.890833 20.768993 1.354512 2.133335 0.997598 78.363641 203.113199 0.409914 0.403603 -1.186801 0.073625 0.050065 0.018441 0.090924 -0.018794 0.004245 -0.044735 0.049114 0.034043 -0.061125 0.014132 0.046992 28.570082 21.936018 -6.181071 6.704385 27.932054 -8.822496 35.842175 0.073555 6 Ag 9.038210 8.135829 12.110183 0.597566 165.591823 0.40082042E+04 0.14839527E+06 23.892202 20.770170 1.354370 2.133280 0.997599 78.365948 203.123177 0.409897 0.403610 -1.186793 -0.006531 0.088797 -0.018440 0.090926 0.030670 -0.040860 0.018709 0.007993 0.034038 -0.061136 0.014151 0.046985 28.571763 31.787927 0.494350 -10.993485 18.083113 -1.395109 35.844250 0.073452 7 Ag 10.496230 1.908345 12.110183 0.597598 165.586163 0.40080260E+04 0.14838688E+06 23.891572 20.769632 1.354422 2.133302 0.997598 78.364915 203.118661 0.409905 0.403607 -1.186797 0.080166 -0.038730 -0.018440 0.090921 -0.011881 0.036626 0.026041 -0.057108 0.034034 -0.061133 0.014146 0.046987 28.570969 21.080650 5.687082 4.288460 28.789044 10.217753 35.843214 0.073522 8 Ag 4.374060 3.759405 12.110183 0.597614 165.584578 0.40079861E+04 0.14838500E+06 23.891402 20.769510 1.354424 2.133303 0.997598 78.364712 203.117735 0.409906 0.403606 -1.186798 -0.073622 -0.050059 -0.018438 0.090918 -0.018797 0.004239 -0.044737 0.049135 0.034030 -0.061135 0.014145 0.046990 28.570730 21.936599 -6.181229 6.704557 27.932708 -8.822623 35.842883 0.073510 9 H -3.320094 6.465596 3.613629 0.155749 0.934394 0.69464265E+01 0.67888460E+02 1.754661 1.675340 -1.727410 2.074672 0.991390 4.084790 12.617575 0.413615 1.515220 -0.659000 -0.022803 -0.025258 0.007767 0.034904 0.003938 -0.003164 0.003835 -0.005958 0.008760 -0.008295 0.002176 0.006119 1.811355 1.691309 0.326483 -0.154651 1.962529 0.001830 1.780225 0.000073 10 H -2.170892 9.262202 6.642821 0.122253 1.039419 0.74897415E+01 0.72132017E+02 1.680710 1.590462 -0.920853 2.447451 0.998872 3.352996 9.215666 0.502151 1.266516 -0.712691 0.038449 0.015986 0.002854 0.041738 0.008976 0.003864 0.010126 0.028233 -0.001003 -0.020490 0.001162 0.019328 1.735019 2.097444 0.401345 -0.113479 1.600176 0.010451 1.507436 -0.000009 11 H 10.861632 7.201327 4.802257 0.134705 0.984244 0.70131133E+01 0.67421484E+02 1.711368 1.608700 -1.095695 2.380176 0.996539 3.504377 10.095070 0.460413 1.383792 -0.686943 -0.017989 -0.022297 -0.031843 0.042834 0.010576 0.000261 0.008436 0.010397 0.029237 -0.018461 0.004158 0.014303 1.763837 1.601767 0.097248 0.124288 1.562860 0.360440 2.126885 0.000104 12 H -3.452387 9.342262 8.575577 0.135170 0.987257 0.69364697E+01 0.65981235E+02 1.662974 1.559097 -1.015769 2.411226 0.998230 3.388303 9.463057 0.489987 1.314133 -0.701360 0.018355 0.022046 0.029724 0.041309 0.007856 0.000900 0.002898 0.019128 -0.001957 -0.012551 -0.000401 0.012952 1.709381 1.443709 0.193747 0.174399 1.573127 0.395207 2.111306 0.000014 13 H 9.571370 7.288290 6.731721 0.132510 1.062427 0.75660590E+01 0.72882740E+02 1.700768 1.596431 -0.838192 2.498336 0.999613 3.228404 8.807225 0.503373 1.263169 -0.714818 -0.040368 -0.019177 -0.006790 0.045204 0.015273 -0.005783 0.006112 0.006092 0.001744 -0.019393 0.004082 0.015311 1.751804 2.318072 0.301281 -0.037138 1.445283 -0.011772 1.492058 -0.000001 14 H -1.526956 6.857618 16.051425 0.129023 1.051575 0.76669619E+01 0.74054148E+02 1.680814 1.600506 -0.855702 2.482628 0.999405 3.269517 8.913480 0.506124 1.252918 -0.716716 0.025331 0.030697 -0.015832 0.042832 0.013377 -0.010802 -0.008563 -0.002179 0.007579 -0.015107 -0.006721 0.021828 1.729085 1.907013 0.390707 -0.059492 1.783990 0.019014 1.496253 0.000019 15 H 11.895276 5.118367 2.155007 0.130738 1.012790 0.72675228E+01 0.70602538E+02 1.748468 1.639653 -1.222848 2.312156 0.995109 3.632435 10.572626 0.454489 1.387231 -0.685447 -0.019294 -0.002545 0.032721 0.038071 0.005600 -0.004287 0.007032 0.000401 -0.001614 -0.011391 0.004236 0.007154 1.798280 1.505034 0.112500 -0.281161 1.514662 0.027697 2.375145 -0.000017 16 H -2.126263 5.330942 14.446283 0.131377 0.939933 0.65572154E+01 0.61597546E+02 1.620849 1.524311 -0.908002 2.463885 0.999055 3.357853 9.366339 0.490686 1.328798 -0.698344 0.020078 0.005391 -0.036738 0.042212 0.008231 -0.003184 0.001349 -0.011257 0.020250 -0.013921 0.006495 0.007425 1.663323 1.582129 0.054519 -0.320736 1.309397 0.010490 2.098443 0.000041 17 H 11.362116 3.532336 0.548218 0.123729 0.955035 0.65570839E+01 0.61464936E+02 1.624123 1.513143 -0.856002 2.483165 0.999280 3.348473 9.265516 0.499010 1.309425 -0.702407 -0.024949 -0.026819 0.016663 0.040241 0.008258 -0.007929 0.000835 0.001518 0.007787 -0.012245 0.001130 0.011116 1.693671 1.688130 0.585927 -0.062338 1.994997 -0.067721 1.397885 -0.000018 18 H -0.710082 13.446066 3.613629 0.155744 0.934401 0.69464937E+01 0.67889311E+02 1.754674 1.675351 -1.727406 2.074669 0.991390 4.084813 12.617683 0.413612 1.515225 -0.658999 -0.010472 0.032378 0.007767 0.034904 -0.004549 0.004903 0.000822 -0.003843 0.008758 -0.008295 0.002177 0.006119 1.811368 1.611992 -0.280689 0.078911 2.041874 0.133019 1.780237 0.000074 19 H 1.137248 11.052526 6.642821 0.122254 1.039414 0.74896969E+01 0.72131474E+02 1.680705 1.590456 -0.920843 2.447456 0.998872 3.352987 9.215631 0.502152 1.266516 -0.712691 -0.005381 -0.041291 0.002854 0.041738 0.007738 0.006837 -0.008409 -0.029664 -0.001001 -0.020491 0.001163 0.019328 1.735013 1.376913 0.014652 0.065789 2.320695 0.093049 1.507430 -0.000009 20 H 8.775216 0.796467 4.802257 0.134704 0.984253 0.70131945E+01 0.67422502E+02 1.711382 1.608713 -1.095715 2.380165 0.996539 3.504400 10.095175 0.460410 1.383797 -0.686942 -0.010315 0.026727 -0.031843 0.042834 -0.000787 0.007175 -0.004444 -0.023515 0.029237 -0.018460 0.004157 0.014303 1.763852 1.488379 -0.031777 0.250009 1.676274 -0.287860 2.126904 0.000104 21 H 1.847330 12.122303 8.575577 0.135170 0.987256 0.69364565E+01 0.65981048E+02 1.662969 1.559094 -1.015771 2.411225 0.998230 3.388294 9.463013 0.489989 1.314129 -0.701361 0.009914 -0.026919 0.029725 0.041310 0.004355 0.002060 -0.002229 -0.023171 -0.001956 -0.012551 -0.000402 0.012952 1.709376 1.372979 -0.152912 0.255058 1.643849 -0.348637 2.111298 0.000014 22 H 9.495659 1.870385 6.731721 0.132509 1.062447 0.75662452E+01 0.72885075E+02 1.700798 1.596457 -0.838208 2.498329 0.999613 3.228444 8.807403 0.503365 1.263180 -0.714815 0.003576 0.044548 -0.006790 0.045204 -0.004998 0.008184 0.001953 -0.029499 0.001744 -0.019392 0.004082 0.015311 1.751836 1.402585 0.227295 0.008374 2.360841 0.038049 1.492082 -0.000001 23 H -1.267151 11.697153 16.051425 0.129025 1.051557 0.76667936E+01 0.74052132E+02 1.680798 1.600492 -0.855684 2.482639 0.999405 3.269479 8.913359 0.506125 1.252923 -0.716716 0.013920 -0.037286 -0.015830 0.042832 -0.007633 -0.002013 0.013634 -0.022080 0.007583 -0.015108 -0.006718 0.021826 1.729068 1.476370 -0.142081 0.046212 2.214597 0.042016 1.496238 0.000018 24 H 6.454498 0.942784 2.155007 0.130737 1.012795 0.72675616E+01 0.70602955E+02 1.748468 1.639653 -1.222850 2.312154 0.995109 3.632436 10.572605 0.454491 1.387223 -0.685448 0.007443 0.017982 0.032721 0.038071 -0.002626 0.008233 0.000197 -0.009900 -0.001614 -0.011391 0.004236 0.007154 1.798280 1.414827 -0.060419 0.164568 1.604868 0.229643 2.375147 -0.000017 25 H -2.289637 12.979505 14.446283 0.131377 0.939931 0.65572016E+01 0.61597451E+02 1.620855 1.524315 -0.907998 2.463887 0.999055 3.357858 9.366389 0.490681 1.328809 -0.698342 -0.005371 -0.020084 -0.036738 0.042212 -0.008990 0.002760 0.002083 -0.008628 0.020251 -0.013921 0.006495 0.007426 1.663329 1.330369 0.090838 0.169454 1.561166 0.272523 2.098451 0.000041 26 H 5.347535 2.197530 0.548218 0.123729 0.955029 0.65570321E+01 0.61464345E+02 1.624119 1.513140 -0.855999 2.483166 0.999280 3.348456 9.265469 0.499009 1.309429 -0.702407 -0.010751 0.035016 0.016663 0.040241 -0.003471 0.004688 0.006449 -0.015061 0.007786 -0.012245 0.001129 0.011115 1.693666 1.410849 -0.425838 -0.027479 2.272268 0.087847 1.397882 -0.000018 27 H 4.030176 7.695495 3.613629 0.155746 0.934405 0.69465282E+01 0.67889655E+02 1.754670 1.675348 -1.727406 2.074672 0.991390 4.084810 12.617627 0.413616 1.515212 -0.659001 0.033276 -0.007120 0.007767 0.034904 0.000611 -0.001739 -0.004657 0.009800 0.008759 -0.008295 0.002176 0.006119 1.811364 2.177482 -0.045800 0.075743 1.476377 -0.134847 1.780233 0.000074 28 H 1.033644 7.292431 6.642821 0.122253 1.039419 0.74897417E+01 0.72132042E+02 1.680713 1.590464 -0.920854 2.447450 0.998872 3.352994 9.215671 0.502149 1.266520 -0.712690 -0.033069 0.025305 0.002855 0.041738 -0.016713 -0.010701 -0.001717 0.001431 -0.001004 -0.020490 0.001162 0.019328 1.735021 2.072071 -0.415997 0.047690 1.625555 -0.103501 1.507438 -0.000008 29 H 4.271652 5.805785 4.802257 0.134704 0.984252 0.70131783E+01 0.67422256E+02 1.711376 1.608708 -1.095709 2.380168 0.996539 3.504381 10.095088 0.460412 1.383791 -0.686943 0.028304 -0.004430 -0.031843 0.042834 -0.009789 -0.007437 -0.003992 0.013121 0.029236 -0.018461 0.004158 0.014303 1.763846 1.656814 -0.065473 -0.374298 1.507828 -0.072583 2.126896 0.000104 30 H 1.605057 6.142593 8.575577 0.135170 0.987257 0.69364648E+01 0.65981146E+02 1.662970 1.559094 -1.015772 2.411225 0.998230 3.388295 9.463017 0.489989 1.314129 -0.701361 -0.028270 0.004873 0.029724 0.041309 -0.012211 -0.002960 -0.000669 0.004043 -0.001956 -0.012551 -0.000401 0.012952 1.709377 1.708558 -0.040834 -0.429457 1.308271 -0.046569 2.111300 0.000014 31 H 4.841471 4.644904 6.731721 0.132510 1.062427 0.75660653E+01 0.72882861E+02 1.700775 1.596436 -0.838189 2.498338 0.999613 3.228398 8.807230 0.503369 1.263177 -0.714816 0.036792 -0.025371 -0.006791 0.045205 -0.010275 -0.002402 -0.008064 0.023408 0.001744 -0.019393 0.004081 0.015312 1.751811 1.924406 -0.528574 0.028765 1.838966 -0.026277 1.492062 -0.000001 32 H 2.794107 9.052387 16.051425 0.129023 1.051571 0.76669226E+01 0.74053714E+02 1.680814 1.600506 -0.855705 2.482627 0.999405 3.269511 8.913476 0.506122 1.252924 -0.716715 -0.039250 0.006589 -0.015833 0.042832 -0.005745 0.012817 -0.005073 0.024259 0.007576 -0.015106 -0.006722 0.021828 1.729085 2.153109 -0.248623 0.013279 1.537894 -0.061029 1.496252 0.000018 33 H 5.558726 7.742427 2.155007 0.130738 1.012795 0.72675588E+01 0.70602917E+02 1.748467 1.639652 -1.222849 2.312155 0.995109 3.632431 10.572588 0.454491 1.387223 -0.685448 0.011851 -0.015437 0.032721 0.038071 -0.002974 -0.003946 -0.007228 0.009499 -0.001614 -0.011391 0.004236 0.007154 1.798279 1.609682 -0.052081 0.116593 1.410012 -0.257341 2.375143 -0.000016 34 H 4.415900 9.296710 14.446283 0.131378 0.939920 0.65571105E+01 0.61596359E+02 1.620842 1.524304 -0.907990 2.463891 0.999055 3.357827 9.366274 0.490683 1.328808 -0.698342 -0.014707 0.014693 -0.036738 0.042212 0.000759 0.000424 -0.003432 0.019885 0.020252 -0.013921 0.006496 0.007426 1.663315 1.424788 -0.145354 0.151281 1.466724 -0.283009 2.098431 0.000042 35 H 7.198849 8.073713 0.548218 0.123728 0.955038 0.65571086E+01 0.61465186E+02 1.624122 1.513142 -0.856001 2.483165 0.999280 3.348476 9.265506 0.499012 1.309418 -0.702409 0.035700 -0.008197 0.016663 0.040241 -0.004786 0.003242 -0.007285 0.013543 0.007786 -0.012245 0.001129 0.011115 1.693670 2.425707 -0.160086 0.089817 1.257419 -0.020126 1.397884 -0.000018 36 H 11.289594 7.337983 12.849372 0.155757 0.934371 0.69462320E+01 0.67886141E+02 1.754641 1.675323 -1.727419 2.074672 0.991390 4.084746 12.617435 0.413614 1.515231 -0.658998 0.022803 0.025258 -0.007768 0.034904 0.003938 -0.003164 0.003836 -0.005958 0.008763 -0.008296 0.002176 0.006120 1.811333 1.691289 0.326473 -0.154647 1.962502 0.001834 1.780208 0.000072 37 H 10.140392 4.541377 9.820180 0.122254 1.039409 0.74896459E+01 0.72130841E+02 1.680697 1.590450 -0.920836 2.447459 0.998872 3.352973 9.215576 0.502153 1.266514 -0.712691 -0.038450 -0.015986 -0.002854 0.041738 0.008976 0.003864 0.010125 0.028233 -0.001003 -0.020490 0.001162 0.019328 1.735005 2.097427 0.401340 -0.113478 1.600164 0.010450 1.507425 -0.000008 38 H -2.892132 6.602252 11.660743 0.134705 0.984242 0.70130939E+01 0.67421249E+02 1.711365 1.608698 -1.095693 2.380177 0.996539 3.504372 10.095051 0.460414 1.383792 -0.686943 0.017989 0.022297 0.031843 0.042834 0.010576 0.000261 0.008436 0.010397 0.029236 -0.018461 0.004158 0.014303 1.763835 1.601765 0.097248 0.124288 1.562858 0.360439 2.126881 0.000104 39 H 11.421887 4.461317 7.887423 0.135170 0.987259 0.69364838E+01 0.65981403E+02 1.662975 1.559099 -1.015772 2.411225 0.998230 3.388305 9.463065 0.489987 1.314133 -0.701360 -0.018355 -0.022046 -0.029725 0.041309 0.007856 0.000900 0.002898 0.019128 -0.001957 -0.012551 -0.000401 0.012952 1.709382 1.443710 0.193747 0.174400 1.573129 0.395208 2.111309 0.000014 40 H -1.601869 6.515289 9.731279 0.132510 1.062424 0.75660363E+01 0.72882463E+02 1.700765 1.596428 -0.838189 2.498338 0.999613 3.228398 8.807203 0.503373 1.263169 -0.714818 0.040368 0.019177 0.006790 0.045204 0.015273 -0.005783 0.006112 0.006092 0.001745 -0.019393 0.004082 0.015311 1.751801 2.318068 0.301280 -0.037138 1.445280 -0.011772 1.492055 -0.000001 41 H 9.496456 6.945961 0.411575 0.129024 1.051569 0.76669075E+01 0.74053481E+02 1.680807 1.600500 -0.855694 2.482632 0.999405 3.269507 8.913440 0.506126 1.252917 -0.716717 -0.025331 -0.030697 0.015833 0.042832 0.013377 -0.010802 -0.008563 -0.002179 0.007578 -0.015107 -0.006721 0.021828 1.729077 1.907004 0.390705 -0.059492 1.783982 0.019014 1.496246 0.000018 42 H -3.925776 8.685212 14.307993 0.130738 1.012787 0.72674962E+01 0.70602214E+02 1.748464 1.639650 -1.222842 2.312158 0.995109 3.632428 10.572600 0.454489 1.387231 -0.685447 0.019294 0.002545 -0.032721 0.038071 0.005600 -0.004287 0.007032 0.000401 -0.001614 -0.011391 0.004236 0.007155 1.798277 1.505031 0.112500 -0.281160 1.514660 0.027697 2.375140 -0.000016 43 H 10.095763 8.472637 2.016717 0.131377 0.939932 0.65572081E+01 0.61597451E+02 1.620848 1.524309 -0.908000 2.463886 0.999055 3.357850 9.366324 0.490686 1.328796 -0.698344 -0.020078 -0.005391 0.036738 0.042212 0.008231 -0.003184 0.001349 -0.011257 0.020250 -0.013921 0.006495 0.007425 1.663321 1.582127 0.054519 -0.320736 1.309396 0.010490 2.098441 0.000041 44 H -3.392616 10.271243 15.914782 0.123728 0.955034 0.65570763E+01 0.61464855E+02 1.624123 1.513143 -0.856000 2.483166 0.999280 3.348472 9.265516 0.499009 1.309426 -0.702407 0.024949 0.026819 -0.016663 0.040241 0.008258 -0.007929 0.000835 0.001518 0.007787 -0.012245 0.001130 0.011116 1.693671 1.688130 0.585927 -0.062338 1.994998 -0.067721 1.397886 -0.000018 45 H 8.679582 0.357513 12.849372 0.155752 0.934379 0.69463058E+01 0.67887069E+02 1.754654 1.675334 -1.727414 2.074670 0.991390 4.084770 12.617545 0.413612 1.515235 -0.658997 0.010472 -0.032377 -0.007767 0.034904 -0.004549 0.004904 0.000822 -0.003843 0.008760 -0.008296 0.002176 0.006120 1.811347 1.611976 -0.280681 0.078912 2.041844 0.133014 1.780220 0.000073 46 H 6.832252 2.751053 9.820180 0.122254 1.039409 0.74896425E+01 0.72130793E+02 1.680696 1.590449 -0.920832 2.447461 0.998872 3.352973 9.215572 0.502154 1.266513 -0.712691 0.005380 0.041291 -0.002854 0.041738 0.007737 0.006837 -0.008409 -0.029664 -0.001001 -0.020490 0.001163 0.019328 1.735004 1.376907 0.014652 0.065788 2.320682 0.093049 1.507424 -0.000009 47 H -0.805716 13.007112 11.660743 0.134704 0.984251 0.70131844E+01 0.67422373E+02 1.711380 1.608711 -1.095713 2.380166 0.996539 3.504397 10.095160 0.460410 1.383796 -0.686942 0.010315 -0.026727 0.031843 0.042834 -0.000787 0.007175 -0.004444 -0.023515 0.029237 -0.018460 0.004157 0.014303 1.763850 1.488377 -0.031777 0.250008 1.676272 -0.287859 2.126900 0.000104 48 H 6.122170 1.681276 7.887423 0.135170 0.987256 0.69364620E+01 0.65981117E+02 1.662970 1.559095 -1.015772 2.411225 0.998230 3.388294 9.463016 0.489989 1.314130 -0.701361 -0.009914 0.026919 -0.029725 0.041310 0.004355 0.002060 -0.002229 -0.023171 -0.001956 -0.012551 -0.000401 0.012952 1.709377 1.372980 -0.152913 0.255058 1.643850 -0.348637 2.111300 0.000014 49 H -1.526159 11.933194 9.731279 0.132510 1.062444 0.75662169E+01 0.72884733E+02 1.700794 1.596454 -0.838205 2.498330 0.999613 3.228438 8.807382 0.503365 1.263180 -0.714815 -0.003576 -0.044548 0.006790 0.045204 -0.004998 0.008184 0.001953 -0.029499 0.001744 -0.019392 0.004082 0.015311 1.751832 1.402582 0.227294 0.008374 2.360835 0.038049 1.492080 -0.000001 50 H 9.236650 2.106426 0.411575 0.129025 1.051551 0.76667450E+01 0.74051530E+02 1.680791 1.600486 -0.855677 2.482643 0.999405 3.269470 8.913321 0.506127 1.252922 -0.716716 -0.013920 0.037286 0.015830 0.042832 -0.007633 -0.002013 0.013634 -0.022080 0.007582 -0.015108 -0.006718 0.021826 1.729061 1.476365 -0.142081 0.046211 2.214585 0.042015 1.496232 0.000018 51 H 1.515002 12.860795 14.307993 0.130738 1.012792 0.72675351E+01 0.70602628E+02 1.748464 1.639649 -1.222844 2.312157 0.995109 3.632429 10.572577 0.454492 1.387223 -0.685448 -0.007443 -0.017982 -0.032721 0.038071 -0.002626 0.008233 0.000197 -0.009901 -0.001614 -0.011391 0.004236 0.007154 1.798276 1.414824 -0.060419 0.164567 1.604864 0.229642 2.375140 -0.000016 52 H 10.259137 0.824074 2.016717 0.131377 0.939931 0.65572029E+01 0.61597466E+02 1.620855 1.524316 -0.907998 2.463887 0.999055 3.357858 9.366389 0.490681 1.328809 -0.698342 0.005371 0.020083 0.036738 0.042212 -0.008990 0.002760 0.002083 -0.008628 0.020251 -0.013921 0.006495 0.007425 1.663329 1.330369 0.090838 0.169455 1.561167 0.272524 2.098452 0.000041 53 H 2.621965 11.606049 15.914782 0.123728 0.955030 0.65570417E+01 0.61464463E+02 1.624121 1.513142 -0.856000 2.483166 0.999280 3.348459 9.265482 0.499008 1.309430 -0.702406 0.010751 -0.035016 -0.016662 0.040241 -0.003471 0.004688 0.006449 -0.015061 0.007786 -0.012245 0.001130 0.011115 1.693669 1.410851 -0.425840 -0.027479 2.272272 0.087847 1.397884 -0.000018 54 H 3.939324 6.108084 12.849372 0.155752 0.934388 0.69463805E+01 0.67887900E+02 1.754655 1.675335 -1.727415 2.074671 0.991390 4.084779 12.617533 0.413615 1.515221 -0.659000 -0.033275 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0.54823588E+04 5.230369 4.895085 1.053517 2.510849 0.998951 21.601325 49.443671 0.932433 0.328123 -1.181724 -0.014667 -0.034355 -0.003389 0.037508 0.023972 0.010753 -0.001923 0.008691 -0.027065 -0.024623 -0.005555 0.030178 5.341988 6.307164 1.723998 0.321319 5.358915 0.046650 4.359885 0.000016 205 F 7.405259 8.527851 5.880584 -0.479891 18.307826 0.26811732E+03 0.53408738E+04 5.246764 4.832264 1.099101 2.522023 0.999363 21.641128 49.460954 0.941480 0.326594 -1.182742 0.010863 0.009089 0.027777 0.031180 -0.005906 0.000003 -0.004944 0.011392 0.073079 -0.020845 -0.004100 0.024946 5.419124 5.050946 -0.011318 0.954465 3.406654 0.058031 7.799771 0.000067 206 F 8.224524 8.210369 3.827648 -0.480902 19.624250 0.27566881E+03 0.55161309E+04 5.497523 4.872973 1.209408 2.555425 0.999757 21.586181 49.055550 0.947605 0.323022 -1.188886 0.028090 -0.006741 -0.007074 0.029741 -0.011641 -0.010574 -0.000502 0.031383 0.008665 -0.021635 -0.001390 0.023025 5.937056 8.736812 -0.469349 -2.025326 3.546443 0.166885 5.527915 0.000187 207 F -5.019191 10.280906 12.325848 -0.492057 19.572294 0.30537767E+03 0.63139934E+04 5.559287 5.247638 0.641446 2.346201 0.998168 22.604815 53.453212 0.876027 0.338160 -1.166972 -0.034435 0.021716 0.004691 0.040980 0.004726 -0.005820 -0.003543 0.019816 -0.027425 -0.011588 -0.005559 0.017147 5.686572 7.662807 1.123190 -1.219253 4.629615 -0.325708 4.767292 0.000681 208 F -3.139186 9.084135 12.049270 -0.478096 18.266984 0.27385985E+03 0.54825666E+04 5.230471 4.895175 1.053450 2.510826 0.998950 21.601453 49.444269 0.932419 0.328125 -1.181721 0.022417 -0.029879 0.003388 0.037507 -0.008223 -0.007043 -0.008350 -0.045871 -0.027061 -0.024625 -0.005554 0.030179 5.342094 4.103023 -0.451404 -0.120262 7.563296 -0.301599 4.359963 0.000016 209 F -3.682706 10.677068 10.582416 -0.479891 18.308133 0.26812286E+03 0.53410143E+04 5.246843 4.832330 1.099108 2.522026 0.999363 21.641163 49.461254 0.941468 0.326596 -1.182740 -0.002439 0.013952 -0.027778 0.031181 0.007884 -0.004283 0.002469 0.004536 0.073081 -0.020844 -0.004103 0.024946 5.419209 3.827580 0.717675 -0.426987 4.630139 -0.855626 7.799909 0.000067 210 F -2.998126 11.227831 12.635353 -0.480903 19.624834 0.27567863E+03 0.55163804E+04 5.497660 4.873082 1.209402 2.555422 0.999757 21.586299 49.056162 0.947588 0.323025 -1.188883 0.019883 0.020954 0.007075 0.029740 0.019409 0.004854 0.009409 0.004473 0.008671 -0.021635 -0.001390 0.023024 5.937215 5.250637 2.482260 1.157232 7.032952 1.670602 5.528055 0.000187 211 F 3.443621 13.009873 12.325848 -0.492060 19.572267 0.30537726E+03 0.63139822E+04 5.559274 5.247628 0.641434 2.346195 0.998169 22.604873 53.453320 0.876030 0.338159 -1.166972 0.036024 0.018962 0.004691 0.040980 0.006219 -0.000158 0.006811 -0.018094 -0.027420 -0.011587 -0.005559 0.017146 5.686555 4.415197 0.751813 0.327554 7.877185 1.218749 4.767282 0.000681 212 F 1.467185 11.980126 12.049270 -0.478096 18.266775 0.27385588E+03 0.54824659E+04 5.230423 4.895134 1.053507 2.510847 0.998950 21.601379 49.443959 0.932425 0.328124 -1.181722 -0.037085 -0.004476 0.003388 0.037508 -0.015752 -0.003711 0.010274 0.037176 -0.027061 -0.024624 -0.005555 0.030179 5.342043 7.089085 -1.272617 -0.201057 4.577118 0.254944 4.359926 0.000016 213 F 3.118465 11.654362 10.582416 -0.479891 18.307844 0.26811764E+03 0.53408819E+04 5.246771 4.832270 1.099110 2.522026 0.999363 21.641115 49.460941 0.941478 0.326594 -1.182742 0.013302 -0.004865 -0.027778 0.031180 -0.001981 0.004280 0.002475 -0.015924 0.073079 -0.020845 -0.004101 0.024946 5.419131 3.807930 -0.706342 -0.527490 4.649681 0.797578 7.799781 0.000067 214 F 3.253150 10.786117 12.635353 -0.480902 19.624285 0.27566933E+03 0.55161439E+04 5.497533 4.872980 1.209400 2.555422 0.999757 21.586171 49.055536 0.947604 0.323022 -1.188886 0.008205 -0.027698 0.007074 0.029741 -0.007769 0.005721 -0.008908 -0.035853 0.008665 -0.021634 -0.001391 0.023025 5.937069 4.437575 -2.012829 0.868140 7.845707 -1.837435 5.527924 0.000187 215 F 1.575570 4.316379 12.325848 -0.492059 19.571864 0.30536925E+03 0.63137706E+04 5.559171 5.247536 0.641427 2.346191 0.998169 22.604787 53.452793 0.876044 0.338156 -1.166976 -0.001591 -0.040679 0.004691 0.040980 -0.010942 0.005977 -0.003270 -0.001725 -0.027423 -0.011587 -0.005558 0.017145 5.686447 6.360470 -1.874943 0.891670 5.931672 -0.893023 4.767199 0.000682 216 F 1.672001 6.542896 12.049270 -0.478095 18.266514 0.27385082E+03 0.54823368E+04 5.230358 4.895075 1.053524 2.510852 0.998951 21.601308 49.443601 0.932435 0.328122 -1.181724 0.014667 0.034355 0.003388 0.037508 0.023972 0.010753 -0.001923 0.008692 -0.027065 -0.024623 -0.005555 0.030178 5.341976 6.307150 1.723992 0.321317 5.358903 0.046650 4.359876 0.000016 217 F 0.564241 5.275728 10.582416 -0.479891 18.307810 0.26811705E+03 0.53408670E+04 5.246760 4.832261 1.099101 2.522023 0.999363 21.641126 49.460939 0.941480 0.326594 -1.182742 -0.010863 -0.009089 -0.027778 0.031180 -0.005906 0.000003 -0.004943 0.011393 0.073080 -0.020845 -0.004101 0.024946 5.419119 5.050942 -0.011318 0.954463 3.406652 0.058032 7.799763 0.000067 218 F -0.255024 5.593210 12.635353 -0.480903 19.624272 0.27566926E+03 0.55161422E+04 5.497528 4.872977 1.209406 2.555424 0.999757 21.586194 49.055592 0.947605 0.323022 -1.188886 -0.028090 0.006741 0.007074 0.029741 -0.011641 -0.010574 -0.000502 0.031383 0.008666 -0.021635 -0.001390 0.023025 5.937062 8.736817 -0.469349 -2.025329 3.546445 0.166885 5.527922 0.000187 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 1.169509 The total net atomic charge of the unit cell is -0.000007 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= 184354 The rms potential error without charges in kcal/mol is= 7.01179 The rms potential error with partial charges in kcal/mol is= 0.64944 The RRMSE value at monopole order= 0.09262 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.65521 The RRMSE value at monopole order with cloud penetration is= 0.09344 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.30552 The RRMSE value at dipole order= 0.04357 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.30237 The RRMSE value at dipole order with cloud penetration= 0.04312 ****************************************************** 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.