156 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 11.031700 0.000000 0.000000 }, { 5.515865 12.751541 0.000000 }, { 5.515857 3.221198 17.139532 }] Cu 11.899358 11.346806 10.369245 0.323977 Cu 14.751826 11.853656 12.800831 0.327192 Cu 17.415211 12.612303 15.340053 0.322917 Cu 9.235977 12.105453 12.908467 0.327186 Cu 10.164064 4.625933 6.770287 0.323976 Cu 7.311596 4.119083 4.338701 0.327192 Cu 4.648211 3.360436 1.799479 0.322917 Cu 12.827445 3.867286 4.231065 0.327184 H 20.126252 12.946385 16.927002 0.088305 H 11.724499 7.193766 0.647874 0.116327 H 13.481849 6.896725 2.324121 0.126676 H 5.051425 7.678072 2.322407 0.125745 H 5.403337 8.904811 1.359165 0.121512 H 4.634428 8.074988 4.631102 0.111137 H 15.655099 11.219769 2.135586 0.100230 H 9.786233 10.037657 0.473051 0.106712 H 10.881675 2.889317 14.668011 0.117800 H 9.165144 4.080628 15.979186 0.127056 H 8.080734 11.375693 1.662535 0.127187 H 8.453607 12.933543 1.626542 0.121555 H 12.269477 14.211347 16.275700 0.110817 H 11.905413 1.319908 1.703669 0.113476 H 14.610398 11.012723 8.782296 0.086789 H 11.724508 13.544145 7.921892 0.115983 H 13.481858 13.841185 6.245645 0.126280 H 16.083132 13.059838 6.247359 0.125754 H 16.435042 11.833099 7.210601 0.120938 H 15.666133 12.662922 3.938664 0.110785 H 15.655098 9.518142 6.434180 0.101158 H 9.786235 10.700253 8.096715 0.106307 H 10.881681 8.318250 11.041287 0.118129 H 9.165147 7.126939 9.730112 0.126546 H 8.080733 9.362217 6.907231 0.127218 H 8.453602 7.804368 6.943224 0.122097 H 6.753620 9.747761 9.433598 0.110227 H 6.389570 6.666462 6.866097 0.112332 H 1.937170 3.026354 0.212530 0.088305 H 10.338923 8.778973 16.491658 0.116327 H 8.581573 9.076014 14.815411 0.126676 H 17.011997 8.294667 14.817125 0.125746 H 16.660085 7.067928 15.780367 0.121512 H 6.397294 7.897751 12.508430 0.111137 H 6.408323 4.752970 15.003946 0.100230 H 12.277189 5.935082 16.666481 0.106711 H 11.181747 13.083422 2.471521 0.117799 H 12.898278 11.892111 1.160346 0.127056 H 13.982688 4.597046 15.476997 0.127187 H 13.609815 3.039196 15.512990 0.121554 H 9.793945 1.761392 0.863832 0.110817 H 10.158009 14.652831 15.435863 0.113476 H 7.453024 4.960016 8.357236 0.086788 H 10.338914 2.428594 9.217640 0.115983 H 8.581564 2.131554 10.893887 0.126280 H 5.980290 2.912901 10.892173 0.125754 H 5.628380 4.139640 9.928931 0.120938 H 6.397289 3.309817 13.200868 0.110785 H 6.408324 6.454597 10.705352 0.101158 H 12.277187 5.272486 9.042817 0.106306 H 11.181741 7.654489 6.098245 0.118128 H 12.898275 8.845800 7.409420 0.126546 H 13.982689 6.610522 10.232301 0.127217 H 13.609820 8.168371 10.196308 0.122097 H 15.309802 6.224978 7.705934 0.110227 H 15.673852 9.306277 10.273435 0.112332 W 17.515488 11.860343 12.764495 0.890908 W 11.999638 12.098765 12.944803 0.891667 W 4.547934 4.112396 4.375037 0.890909 W 10.063784 3.873974 4.194729 0.891668 C 14.090801 9.052732 0.212530 0.067838 C 12.536433 7.683814 0.683867 -0.059405 C 13.497294 7.511534 1.599118 -0.104892 C 4.733713 8.561128 2.000183 -0.150696 C 15.680470 9.511826 3.184525 0.098673 C 15.670541 9.013853 4.483702 -0.136378 C 15.667234 10.862525 3.016558 -0.154269 C 15.364971 14.006882 17.033267 0.057456 C 15.956272 15.302207 15.437576 -0.035096 C 9.500507 3.207481 16.150581 -0.110712 C 8.148028 12.169290 1.074649 -0.153545 C 6.785613 12.481859 0.498760 0.094329 C 11.765329 14.934731 16.630488 -0.147523 C 11.551294 0.778528 1.007804 -0.141982 C 14.090806 11.685178 8.357236 0.070811 C 12.536441 13.054097 7.885899 -0.059053 C 13.497302 13.226376 6.970648 -0.103685 C 15.765418 12.176783 6.569583 -0.149774 C 15.680473 11.226085 5.385241 0.099557 C 15.670544 11.724058 4.086064 -0.136591 C 15.667233 9.875385 5.553208 -0.156098 C 9.849115 9.952226 8.676031 0.059816 C 10.440413 8.656902 10.271722 -0.036857 C 9.500511 8.000087 9.558717 -0.108483 C 8.148025 8.568620 7.495117 -0.154057 C 6.785610 8.256052 8.071006 0.094614 C 6.249470 9.024378 9.078810 -0.146774 C 6.035453 7.207842 7.561962 -0.141068 C 7.972621 6.920007 16.927002 0.067838 C 9.526989 8.288925 16.455665 -0.059405 C 8.566128 8.461205 15.540414 -0.104892 C 17.329709 7.411611 15.139349 -0.150696 C 6.382952 6.460913 13.955007 0.098673 C 6.392881 6.958886 12.655830 -0.136378 C 6.396188 5.110214 14.122974 -0.154269 C 6.698451 1.965857 0.106265 0.057456 C 6.107150 0.670532 1.701956 -0.035096 C 12.562915 12.765258 0.988951 -0.110712 C 13.915394 3.803449 16.064883 -0.153545 C 15.277809 3.490880 16.640772 0.094329 C 10.298093 1.038008 0.509044 -0.147521 C 10.512128 15.194211 16.131728 -0.141980 C 7.972616 4.287561 8.782296 0.070811 C 9.526981 2.918642 9.253633 -0.059053 C 8.566120 2.746363 10.168884 -0.103685 C 6.298004 3.795956 10.569949 -0.149774 C 6.382949 4.746654 11.754291 0.099557 C 6.392878 4.248681 13.053468 -0.136591 C 6.396189 6.097354 11.586324 -0.156098 C 12.214307 6.020513 8.463501 0.059816 C 11.623009 7.315837 6.867810 -0.036856 C 12.562911 7.972652 7.580815 -0.108483 C 13.915397 7.404119 9.644415 -0.154056 C 15.277812 7.716687 9.068526 0.094614 C 15.813952 6.948361 8.060722 -0.146772 C 16.027969 8.764897 9.577570 -0.141066 S 13.439497 13.561524 13.698085 -0.463823 S 16.240995 10.912687 14.342189 -0.491831 S 13.139872 10.382893 12.046349 -0.511625 S 10.690506 11.384111 14.555233 -0.477902 S 7.923643 10.397585 12.011213 -0.463508 S 10.725147 13.046422 11.367109 -0.492082 S 18.655726 13.576216 13.662949 -0.511244 S 16.206356 12.574998 11.154065 -0.477499 S 8.623925 2.411215 3.441447 -0.463820 S 5.822427 5.060052 2.797343 -0.491828 S 8.923550 5.589846 5.093183 -0.511622 S 11.372916 4.588628 2.584299 -0.477903 S 14.139779 5.575154 5.128319 -0.463510 S 11.338275 2.926317 5.772423 -0.492084 S 3.407696 2.396523 3.476583 -0.511247 S 5.857066 3.397741 5.985467 -0.477497 N 18.414131 11.901739 16.938999 -0.249826 N 14.493458 8.377744 1.302604 0.082966 N 16.171389 14.082010 15.994611 -0.244984 N 9.129849 11.911254 0.020567 0.077087 N 12.898279 12.057370 8.770299 -0.250765 N 14.493463 12.360167 7.267162 0.080936 N 10.655532 9.877098 9.714687 -0.246800 N 9.129847 8.826656 8.549199 0.075815 N 3.649291 4.071000 0.200533 -0.249826 N 7.569964 7.594995 15.836928 0.082966 N 5.892033 1.890729 1.144921 -0.244984 N 7.417716 0.840287 -0.020567 0.077087 N 9.165143 3.915369 8.369233 -0.250765 N 7.569959 3.612572 9.872370 0.080936 N 11.407890 6.095641 7.424845 -0.246800 N 12.933575 7.146083 8.590333 0.075815 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 Cu 11.899358 11.346806 10.369245 0.323977 96.109505 0.19924796E+04 0.64619133E+05 18.261843 15.546801 0.767859 2.032924 0.997069 54.595022 152.086631 0.415164 0.454904 -1.104078 -0.011687 0.001586 -0.011780 0.016669 -0.090068 0.028371 -0.049943 -0.014653 -0.103106 -0.079198 -0.047847 0.127045 21.019771 19.299224 4.846499 -2.170293 18.604027 3.684834 25.156061 0.000006 2 Cu 14.751826 11.853656 12.800831 0.327192 101.307163 0.21452843E+04 0.71528105E+05 20.243061 16.872055 0.430768 1.900995 0.999261 58.097274 169.113424 0.369175 0.497602 -1.069688 -0.000760 -0.014775 0.010777 0.018304 0.013739 0.004336 -0.011029 -0.097233 0.044100 -0.058340 0.011785 0.046555 23.962735 39.982873 -2.015836 3.716249 14.953243 1.346869 16.952090 -0.000023 3 Cu 17.415211 12.612303 15.340053 0.322917 96.200958 0.19951621E+04 0.64731349E+05 18.276954 15.560915 0.763666 2.031549 0.997065 54.629891 152.239924 0.414807 0.455117 -1.103889 -0.011057 -0.002113 0.011746 0.016269 0.090292 -0.028151 -0.050121 -0.013931 -0.101095 -0.079809 -0.047161 0.126969 21.035940 19.313409 -4.848071 2.172486 18.616689 3.688895 25.177722 0.000002 4 Cu 9.235977 12.105453 12.908467 0.327186 101.333873 0.21459632E+04 0.71557137E+05 20.247630 16.875572 0.429301 1.900573 0.999264 58.106723 169.154180 0.369105 0.497652 -1.069650 -0.000548 0.014887 -0.010732 0.018360 -0.013706 -0.004330 -0.011099 -0.097021 0.046246 -0.058580 0.012333 0.046247 23.968332 39.993764 2.015598 -3.717598 14.955513 1.347132 16.955718 -0.000020 5 Cu 10.164064 4.625933 6.770287 0.323976 96.109670 0.19924837E+04 0.64619293E+05 18.261856 15.546810 0.767864 2.032925 0.997069 54.595094 152.086836 0.415164 0.454903 -1.104078 0.011688 -0.001586 0.011780 0.016671 -0.090069 0.028370 -0.049943 -0.014653 -0.103106 -0.079199 -0.047847 0.127045 21.019786 19.299238 4.846500 -2.170302 18.604038 3.684836 25.156083 0.000004 6 Cu 7.311596 4.119083 4.338701 0.327192 101.306526 0.21452682E+04 0.71527477E+05 20.243053 16.872051 0.430724 1.900984 0.999261 58.096946 169.112713 0.369172 0.497606 -1.069685 0.000760 0.014775 -0.010777 0.018304 0.013739 0.004336 -0.011029 -0.097238 0.044105 -0.058343 0.011786 0.046556 23.962727 39.982863 -2.015835 3.716248 14.953236 1.346868 16.952081 -0.000022 7 Cu 4.648211 3.360436 1.799479 0.322917 96.200938 0.19951616E+04 0.64731331E+05 18.276955 15.560916 0.763665 2.031549 0.997065 54.629882 152.239916 0.414807 0.455117 -1.103889 0.011056 0.002113 -0.011746 0.016268 0.090292 -0.028151 -0.050120 -0.013931 -0.101094 -0.079809 -0.047161 0.126969 21.035942 19.313411 -4.848074 2.172479 18.616692 3.688895 25.177722 -0.000002 8 Cu 12.827445 3.867286 4.231065 0.327184 101.334619 0.21459819E+04 0.71557875E+05 20.247655 16.875588 0.429343 1.900583 0.999264 58.107094 169.155060 0.369107 0.497649 -1.069652 0.000548 -0.014886 0.010733 0.018360 -0.013706 -0.004330 -0.011099 -0.097016 0.046241 -0.058577 0.012332 0.046246 23.968364 39.993821 2.015601 -3.717608 14.955530 1.347134 16.955740 -0.000020 9 H 20.126252 12.946385 16.927002 0.088305 1.113153 0.80020055E+01 0.79955942E+02 1.872281 1.724090 -1.440305 2.175416 0.992436 4.129667 12.353043 0.440050 1.393004 -0.681959 0.022223 0.030723 -0.030105 0.048416 0.006245 0.006529 -0.014576 0.007732 0.006756 -0.019925 0.006077 0.013848 1.938459 1.825553 0.524381 -0.251719 2.241848 -0.414729 1.747977 0.000001 10 H 11.724499 7.193766 0.647874 0.116327 1.235537 0.91278608E+01 0.92524848E+02 1.901920 1.771756 -1.017740 2.399040 0.997514 3.542115 10.044508 0.468540 1.289644 -0.708245 -0.038585 -0.027235 -0.002650 0.047303 0.012417 0.009077 -0.012230 0.013105 -0.013950 -0.023769 0.007242 0.016527 1.938321 2.330440 0.506662 0.092477 1.950778 0.042290 1.533744 0.000002 11 H 13.481849 6.896725 2.324121 0.126676 1.153537 0.83515213E+01 0.84251427E+02 1.916438 1.763888 -1.465220 2.185218 0.992579 3.947257 11.821159 0.434597 1.397036 -0.682223 -0.007540 -0.030983 0.029006 0.043106 0.014205 0.004527 -0.010419 0.008456 -0.001083 -0.020708 0.005137 0.015570 1.983512 1.511601 0.062477 0.027636 2.159184 -0.646985 2.279750 0.000001 12 H 5.051425 7.678072 2.322407 0.125745 1.048077 0.78496666E+01 0.77473661E+02 1.769714 1.683071 -1.168332 2.322071 0.994907 3.725490 10.807175 0.458584 1.353271 -0.692089 0.011013 -0.029187 0.014948 0.034592 -0.000808 0.003864 0.000079 0.004441 -0.013615 -0.005987 -0.000020 0.006007 1.811455 1.537648 -0.283295 0.143963 2.272571 -0.202805 1.624146 0.000002 13 H 5.403337 8.904811 1.359165 0.121512 1.132139 0.87875582E+01 0.87862197E+02 1.776167 1.717357 -0.766980 2.512910 0.999009 3.429644 9.527053 0.486730 1.258590 -0.715584 0.025792 0.012262 -0.018293 0.033914 0.003351 -0.002442 -0.002726 0.019126 -0.004523 -0.010018 -0.001511 0.011529 1.794669 1.872485 0.239271 -0.351645 1.647422 -0.178446 1.864099 0.000001 14 H 4.634428 8.074988 4.631102 0.111137 1.066250 0.78911555E+01 0.78368653E+02 1.807605 1.704536 -1.321466 2.244548 0.993359 3.922965 11.599494 0.446685 1.380712 -0.685261 -0.001479 -0.035578 0.008158 0.036531 -0.001450 -0.000503 -0.000997 -0.019393 0.020751 -0.013279 0.005639 0.007640 1.845502 1.374213 -0.007726 0.050879 2.458817 -0.158729 1.703476 0.000001 15 H 15.655099 11.219769 2.135586 0.100230 1.064230 0.77435835E+01 0.76763961E+02 1.821465 1.698868 -1.446343 2.178865 0.991218 4.061111 12.111632 0.442061 1.397683 -0.681187 -0.001713 0.014776 -0.029087 0.032670 -0.001983 0.000179 0.000930 -0.023810 0.028302 -0.016788 0.007009 0.009779 1.893798 1.427040 0.059408 -0.049902 1.730625 -0.423892 2.523728 0.000000 16 H 9.786233 10.037657 0.473051 0.106712 1.245211 0.93360697E+01 0.93945787E+02 1.822898 1.724368 -0.907828 2.443038 0.998767 3.378637 9.150522 0.509643 1.194337 -0.731382 0.002380 -0.048105 0.026301 0.054877 -0.007566 -0.012978 -0.012471 -0.020987 -0.004696 -0.024464 0.005577 0.018887 1.830947 1.557556 -0.083498 -0.029138 2.180146 -0.495514 1.755138 0.000003 17 H 10.881675 2.889317 14.668011 0.117800 1.212537 0.90568829E+01 0.91010359E+02 1.840037 1.738106 -0.812087 2.498283 0.999314 3.366011 9.296576 0.487292 1.250850 -0.718505 0.018011 0.017084 -0.040487 0.047492 -0.006006 -0.012229 -0.014114 -0.018597 0.002008 -0.023227 0.003429 0.019798 1.856080 1.828440 0.146288 -0.394993 1.548951 -0.235602 2.190847 0.000001 18 H 9.165144 4.080628 15.979186 0.127056 1.091596 0.79744763E+01 0.78500244E+02 1.774001 1.671631 -1.001370 2.408707 0.997621 3.517321 9.974126 0.473508 1.314044 -0.701782 -0.008041 0.041080 -0.016515 0.045000 -0.005555 -0.014331 -0.015637 -0.021528 0.013086 -0.026010 0.002831 0.023179 1.811450 1.672707 -0.412744 0.092847 2.329893 -0.170137 1.431749 0.000001 19 H 8.080734 11.375693 1.662535 0.127187 1.137345 0.88557942E+01 0.87976052E+02 1.733283 1.687446 -0.677367 2.557015 0.999787 3.263997 8.793902 0.511335 1.205768 -0.729377 -0.008466 -0.025747 0.021352 0.034504 -0.000728 -0.006870 -0.005245 -0.012301 0.008643 -0.011576 0.001455 0.010122 1.743971 1.595308 0.074915 -0.122031 1.865569 -0.413283 1.771036 0.000002 20 H 8.453607 12.933543 1.626542 0.121555 1.045343 0.79539142E+01 0.78911142E+02 1.780756 1.705348 -1.184577 2.315232 0.994175 3.772934 11.041314 0.450269 1.371123 -0.688521 0.006269 0.029916 0.018968 0.035973 0.003234 -0.002678 0.005485 -0.001431 0.004368 -0.007651 0.001393 0.006258 1.809924 1.751414 0.223443 0.151753 1.949011 0.387545 1.729346 0.000002 21 H 12.269477 14.211347 16.275700 0.110817 1.232335 0.95487538E+01 0.99223991E+02 1.975433 1.864097 -1.487050 2.166677 0.991539 4.041975 12.130454 0.431931 1.364651 -0.688905 0.017860 -0.027458 -0.016222 0.036553 -0.008965 0.005736 0.003888 -0.000757 -0.009138 -0.012446 0.001828 0.010618 2.021528 2.130926 -0.415407 -0.234059 2.142932 0.338170 1.790726 0.000001 22 H 11.905413 1.319908 1.703669 0.113476 1.047313 0.76805316E+01 0.75905434E+02 1.803129 1.695036 -1.312826 2.252843 0.993101 3.893911 11.556323 0.441801 1.402806 -0.681263 0.012088 0.020743 0.028581 0.037326 -0.001713 0.008262 0.005110 0.007929 -0.004449 -0.010798 0.000180 0.010618 1.849560 1.722438 0.222204 0.210693 1.855730 0.385508 1.970513 0.000001 23 H 14.610398 11.012723 8.782296 0.086789 1.117619 0.80356251E+01 0.80312089E+02 1.870950 1.722906 -1.422647 2.181368 0.992607 4.126906 12.314264 0.442395 1.385271 -0.683452 0.022177 -0.031276 0.030455 0.048964 -0.006397 -0.006402 -0.014595 0.007936 0.006275 -0.020008 0.006304 0.013704 1.937023 1.824221 -0.523896 0.251565 2.240119 -0.414378 1.746731 0.000001 24 H 11.724508 13.544145 7.921892 0.115983 1.231210 0.90841920E+01 0.91910190E+02 1.891629 1.762973 -0.995433 2.407518 0.997769 3.534907 9.992781 0.471838 1.283028 -0.709632 -0.038852 0.027612 0.002611 0.047736 -0.012444 -0.009038 -0.012294 0.013272 -0.013941 -0.023838 0.007257 0.016581 1.927548 2.316163 -0.501995 -0.091636 1.939938 0.042046 1.526544 0.000002 25 H 13.481858 13.841185 6.245645 0.126280 1.152656 0.83435063E+01 0.84157016E+02 1.916311 1.763696 -1.470135 2.183501 0.992678 3.946515 11.821035 0.434344 1.398075 -0.682042 -0.007514 0.030915 -0.028991 0.043042 -0.014252 -0.004531 -0.010498 0.008663 -0.001228 -0.020820 0.005151 0.015669 1.983449 1.511501 -0.062536 -0.027562 2.159202 -0.647038 2.279645 0.000001 26 H 16.083132 13.059838 6.247359 0.125754 1.046619 0.78359256E+01 0.77302945E+02 1.768056 1.681618 -1.164472 2.323867 0.994924 3.722342 10.795032 0.458780 1.353305 -0.692096 0.011171 0.029078 -0.014956 0.034555 0.000716 -0.003879 -0.000081 0.004254 -0.013589 -0.005985 0.000058 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2.411867 0.997681 3.522339 9.985443 0.473978 1.311726 -0.702238 -0.008146 -0.041325 0.016457 0.045221 0.005468 0.014419 -0.015780 -0.021411 0.013170 -0.026068 0.002726 0.023342 1.813848 1.674630 0.413748 -0.093119 2.333702 -0.170685 1.433212 0.000001 33 H 8.080733 9.362217 6.907231 0.127218 1.133702 0.88182413E+01 0.87491127E+02 1.727807 1.682424 -0.674453 2.557943 0.999797 3.259423 8.769798 0.512866 1.203705 -0.729847 -0.008451 0.025757 -0.021264 0.034453 0.000697 0.006832 -0.005251 -0.012430 0.009104 -0.011607 0.001419 0.010188 1.738352 1.590471 -0.074585 0.121378 1.859533 -0.410978 1.765051 0.000002 34 H 8.453602 7.804368 6.943224 0.122097 1.046435 0.79674012E+01 0.79105047E+02 1.784363 1.708662 -1.192933 2.311844 0.993997 3.778394 11.073659 0.448943 1.374127 -0.687913 0.006053 -0.029752 -0.018989 0.035811 -0.003308 0.002690 0.005321 -0.001376 0.004011 -0.007594 0.001549 0.006045 1.813654 1.755092 -0.223975 -0.152197 1.952770 0.388759 1.733100 0.000002 35 H 6.753620 9.747761 9.433598 0.110227 1.238290 0.96017744E+01 0.99873035E+02 1.977978 1.866201 -1.491475 2.163632 0.991525 4.048490 12.140038 0.432925 1.360181 -0.689748 0.017871 0.027504 0.016191 0.036579 0.009097 -0.005877 0.003943 -0.000777 -0.009322 -0.012669 0.001878 0.010791 2.024218 2.133754 0.416664 0.234752 2.146091 0.339129 1.792809 0.000001 36 H 6.389570 6.666462 6.866097 0.112332 1.050616 0.77075696E+01 0.76202837E+02 1.803100 1.695047 -1.300911 2.256978 0.993227 3.895454 11.544992 0.443175 1.397904 -0.682189 0.012128 -0.020889 -0.029314 0.037983 0.001683 -0.008296 0.005186 0.007848 -0.004580 -0.010869 0.000228 0.010640 1.849502 1.722418 -0.222132 -0.210655 1.855612 0.385468 1.970476 0.000001 37 H 1.937170 3.026354 0.212530 0.088305 1.113152 0.80019925E+01 0.79955777E+02 1.872279 1.724089 -1.440302 2.175417 0.992436 4.129663 12.353027 0.440050 1.393004 -0.681959 -0.022223 -0.030723 0.030105 0.048416 0.006245 0.006529 -0.014576 0.007732 0.006756 -0.019924 0.006077 0.013848 1.938457 1.825551 0.524380 -0.251719 2.241846 -0.414728 1.747975 0.000001 38 H 10.338923 8.778973 16.491658 0.116327 1.235537 0.91278691E+01 0.92524958E+02 1.901921 1.771757 -1.017741 2.399040 0.997514 3.542116 10.044514 0.468540 1.289645 -0.708245 0.038585 0.027235 0.002650 0.047303 0.012417 0.009077 -0.012230 0.013105 -0.013950 -0.023769 0.007242 0.016528 1.938322 2.330442 0.506662 0.092477 1.950780 0.042290 1.533745 0.000002 39 H 8.581573 9.076014 14.815411 0.126676 1.153539 0.83515453E+01 0.84251727E+02 1.916440 1.763890 -1.465222 2.185216 0.992579 3.947262 11.821177 0.434597 1.397035 -0.682223 0.007540 0.030983 -0.029005 0.043106 0.014205 0.004527 -0.010419 0.008456 -0.001083 -0.020707 0.005137 0.015570 1.983515 1.511603 0.062477 0.027636 2.159187 -0.646987 2.279753 0.000001 40 H 17.011997 8.294667 14.817125 0.125746 1.048074 0.78496429E+01 0.77473366E+02 1.769711 1.683068 -1.168329 2.322073 0.994907 3.725485 10.807155 0.458584 1.353271 -0.692089 -0.011013 0.029187 -0.014948 0.034592 -0.000808 0.003864 0.000078 0.004441 -0.013615 -0.005987 -0.000020 0.006007 1.811452 1.537645 -0.283294 0.143963 2.272566 -0.202805 1.624143 0.000002 41 H 16.660085 7.067928 15.780367 0.121512 1.132140 0.87875609E+01 0.87862234E+02 1.776168 1.717358 -0.766980 2.512909 0.999009 3.429644 9.527055 0.486730 1.258590 -0.715584 -0.025792 -0.012262 0.018292 0.033914 0.003351 -0.002442 -0.002726 0.019126 -0.004523 -0.010018 -0.001511 0.011529 1.794670 1.872486 0.239271 -0.351646 1.647423 -0.178446 1.864100 0.000002 42 H 6.397294 7.897751 12.508430 0.111137 1.066250 0.78911530E+01 0.78368616E+02 1.807604 1.704535 -1.321465 2.244548 0.993359 3.922964 11.599487 0.446685 1.380711 -0.685261 0.001479 0.035578 -0.008158 0.036531 -0.001450 -0.000503 -0.000997 -0.019393 0.020751 -0.013279 0.005639 0.007640 1.845501 1.374212 -0.007726 0.050879 2.458816 -0.158729 1.703475 0.000001 43 H 6.408323 4.752970 15.003946 0.100230 1.064230 0.77435825E+01 0.76763950E+02 1.821465 1.698868 -1.446343 2.178865 0.991218 4.061111 12.111633 0.442061 1.397683 -0.681187 0.001713 -0.014776 0.029087 0.032669 -0.001983 0.000179 0.000930 -0.023810 0.028302 -0.016788 0.007009 0.009779 1.893798 1.427040 0.059408 -0.049902 1.730626 -0.423892 2.523728 0.000001 44 H 12.277189 5.935082 16.666481 0.106711 1.245212 0.93360778E+01 0.93945893E+02 1.822900 1.724369 -0.907829 2.443038 0.998767 3.378638 9.150527 0.509642 1.194338 -0.731382 -0.002380 0.048105 -0.026301 0.054877 -0.007566 -0.012978 -0.012471 -0.020987 -0.004696 -0.024464 0.005577 0.018887 1.830948 1.557557 -0.083498 -0.029138 2.180148 -0.495514 1.755140 0.000003 45 H 11.181747 13.083422 2.471521 0.117799 1.212541 0.90569238E+01 0.91010885E+02 1.840043 1.738111 -0.812090 2.498282 0.999314 3.366018 9.296605 0.487290 1.250851 -0.718504 -0.018011 -0.017084 0.040487 0.047492 -0.006006 -0.012229 -0.014114 -0.018597 0.002007 -0.023227 0.003429 0.019798 1.856085 1.828446 0.146289 -0.394994 1.548955 -0.235603 2.190854 0.000001 46 H 12.898278 11.892111 1.160346 0.127056 1.091596 0.79744741E+01 0.78500221E+02 1.774002 1.671631 -1.001370 2.408707 0.997621 3.517321 9.974128 0.473508 1.314044 -0.701782 0.008041 -0.041080 0.016515 0.045000 -0.005555 -0.014331 -0.015637 -0.021528 0.013086 -0.026010 0.002831 0.023179 1.811450 1.672708 -0.412744 0.092847 2.329894 -0.170137 1.431749 0.000001 47 H 13.982688 4.597046 15.476997 0.127187 1.137344 0.88557911E+01 0.87976004E+02 1.733282 1.687445 -0.677367 2.557015 0.999787 3.263997 8.793898 0.511335 1.205767 -0.729378 0.008466 0.025747 -0.021352 0.034504 -0.000728 -0.006870 -0.005245 -0.012301 0.008644 -0.011577 0.001455 0.010122 1.743970 1.595307 0.074915 -0.122031 1.865568 -0.413282 1.771035 0.000002 48 H 13.609815 3.039196 15.512990 0.121554 1.045345 0.79539312E+01 0.78911348E+02 1.780757 1.705350 -1.184578 2.315231 0.994175 3.772937 11.041323 0.450269 1.371123 -0.688521 -0.006269 -0.029916 -0.018968 0.035973 0.003234 -0.002678 0.005485 -0.001431 0.004368 -0.007651 0.001393 0.006258 1.809926 1.751416 0.223444 0.151753 1.949013 0.387546 1.729348 0.000002 49 H 9.793945 1.761392 0.863832 0.110817 1.232337 0.95487729E+01 0.99224233E+02 1.975435 1.864098 -1.487051 2.166676 0.991539 4.041978 12.130463 0.431931 1.364650 -0.688906 -0.017860 0.027458 0.016222 0.036553 -0.008965 0.005737 0.003888 -0.000757 -0.009138 -0.012446 0.001828 0.010618 2.021529 2.130928 -0.415408 -0.234060 2.142934 0.338171 1.790727 0.000001 50 H 10.158009 14.652831 15.435863 0.113476 1.047316 0.76805515E+01 0.75905674E+02 1.803131 1.695037 -1.312827 2.252842 0.993101 3.893915 11.556335 0.441801 1.402805 -0.681264 -0.012088 -0.020743 -0.028581 0.037326 -0.001713 0.008262 0.005110 0.007929 -0.004449 -0.010798 0.000180 0.010618 1.849562 1.722439 0.222204 0.210694 1.855732 0.385509 1.970515 0.000001 51 H 7.453024 4.960016 8.357236 0.086788 1.117622 0.80356451E+01 0.80312339E+02 1.870953 1.722908 -1.422650 2.181366 0.992607 4.126912 12.314286 0.442395 1.385271 -0.683452 -0.022177 0.031276 -0.030455 0.048964 -0.006397 -0.006402 -0.014595 0.007936 0.006274 -0.020008 0.006304 0.013704 1.937026 1.824223 -0.523897 0.251566 2.240122 -0.414379 1.746733 0.000001 52 H 10.338914 2.428594 9.217640 0.115983 1.231210 0.90841944E+01 0.91910228E+02 1.891629 1.762973 -0.995433 2.407518 0.997769 3.534908 9.992787 0.471837 1.283029 -0.709632 0.038852 -0.027612 -0.002611 0.047736 -0.012444 -0.009038 -0.012295 0.013272 -0.013941 -0.023838 0.007257 0.016581 1.927549 2.316164 -0.501995 -0.091636 1.939939 0.042046 1.526545 0.000002 53 H 8.581564 2.131554 10.893887 0.126280 1.152654 0.83434871E+01 0.84156775E+02 1.916309 1.763695 -1.470134 2.183502 0.992678 3.946511 11.821020 0.434344 1.398075 -0.682042 0.007514 -0.030915 0.028991 0.043043 -0.014252 -0.004531 -0.010498 0.008663 -0.001228 -0.020820 0.005151 0.015669 1.983447 1.511499 -0.062536 -0.027562 2.159200 -0.647037 2.279642 0.000001 54 H 5.980290 2.912901 10.892173 0.125754 1.046621 0.78359451E+01 0.77303176E+02 1.768057 1.681619 -1.164474 2.323866 0.994924 3.722345 10.795039 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136 S 11.372916 4.588628 2.584299 -0.477903 176.063421 0.54891548E+04 0.22989586E+06 21.758399 20.288350 0.904080 1.891292 0.999333 84.342183 269.078047 0.520069 0.281203 -1.242208 0.121029 0.137268 -0.242998 0.304202 -0.001976 0.009260 -0.027792 -0.005779 -0.059999 -0.036995 0.006502 0.030493 23.135216 25.402167 3.375731 -6.824872 17.149895 -3.993114 26.853586 0.000007 137 S 14.139779 5.575154 5.128319 -0.463510 188.209901 0.60406687E+04 0.25837030E+06 22.711347 21.287103 0.836302 1.876770 0.999001 83.940091 268.066952 0.509060 0.281306 -1.245711 -0.164197 0.230615 0.133157 0.312849 0.030509 0.007232 0.009402 0.031720 -0.050987 -0.027889 -0.016980 0.044869 23.896006 25.839107 -0.666742 -1.528998 25.559298 7.247032 20.289613 0.000005 138 S 11.338275 2.926317 5.772423 -0.492084 167.673623 0.53122938E+04 0.22106482E+06 20.872262 19.733262 0.866690 1.878603 0.999393 85.091931 272.167051 0.535453 0.274882 -1.247081 0.159775 -0.182072 0.206354 0.318214 -0.031820 0.009515 -0.007124 0.012005 0.093850 -0.048028 0.010091 0.037937 22.167377 23.856530 0.670984 -5.484480 20.625492 -0.714898 22.020108 0.000008 139 S 3.407696 2.396523 3.476583 -0.511247 176.902239 0.54432059E+04 0.22806789E+06 21.677526 19.987936 0.789900 1.854612 0.999101 86.171862 277.250308 0.531110 0.275241 -1.245732 -0.100660 -0.257437 -0.034079 0.278510 0.008893 -0.028110 -0.008094 0.032661 0.025430 -0.022930 -0.017877 0.040808 23.293221 26.537976 1.199049 -3.469777 20.953459 5.778923 22.388228 0.000008 140 S 5.857066 3.397741 5.985467 -0.477497 176.180910 0.54938372E+04 0.23014954E+06 21.772331 20.300630 0.898735 1.889885 0.999337 84.357569 269.193324 0.519753 0.281303 -1.242051 0.120717 -0.136812 0.242264 0.303286 0.002180 -0.009399 -0.028089 -0.005113 -0.059637 -0.037240 0.006585 0.030656 23.150558 25.420455 -3.378169 6.830273 17.158951 -3.995620 26.872269 0.000007 141 N 18.414131 11.901739 16.938999 -0.249826 38.943496 0.56692161E+03 0.14043971E+05 9.663234 7.720359 -0.100700 1.965029 0.999382 29.387619 82.830808 0.627128 0.394260 -1.094123 0.036131 -0.061289 0.077937 0.105527 0.045667 -0.011931 -0.017765 0.024847 -0.089287 -0.040015 -0.026482 0.066496 10.971218 11.129798 0.031255 4.546733 9.448736 -3.458832 12.335121 -0.000001 142 N 14.493458 8.377744 1.302604 0.082966 27.208338 0.32544948E+03 0.69822668E+04 7.551118 5.773100 0.267424 2.182980 0.999139 22.601813 58.314487 0.743408 0.384031 -1.106917 0.019661 -0.015583 0.031987 0.040651 0.042708 0.059256 -0.043481 0.082545 -0.014810 -0.102025 0.017240 0.084786 8.668620 10.265663 2.153947 4.420108 6.610818 -0.459807 9.129380 -0.000000 143 N 16.171389 14.082010 15.994611 -0.244984 38.385214 0.58379406E+03 0.14608513E+05 9.674672 7.910955 -0.333192 1.889276 0.999027 29.821654 85.241913 0.608878 0.402003 -1.085824 -0.076513 0.078802 0.000764 0.109839 0.015729 -0.021417 -0.048872 -0.036300 0.066381 -0.037587 -0.033471 0.071058 11.012969 11.786993 -5.042124 -3.355755 12.488567 1.400028 8.763346 0.000000 144 N 9.129849 11.911254 0.020567 0.077087 28.493749 0.34540182E+03 0.75238706E+04 7.809274 5.946732 -0.011317 2.079906 0.998700 23.081421 60.071244 0.732362 0.383940 -1.106616 -0.030464 0.027594 0.004822 0.041385 -0.038257 -0.086396 -0.014980 -0.018112 0.032027 -0.103308 0.015385 0.087923 9.255566 12.232985 -2.966709 -4.907453 7.319702 0.730875 8.214011 0.000001 145 N 12.898279 12.057370 8.770299 -0.250765 38.999603 0.56792262E+03 0.14075687E+05 9.673644 7.728037 -0.107522 1.962757 0.999377 29.413156 82.936887 0.626679 0.394349 -1.094007 0.035609 0.061524 -0.077960 0.105503 -0.046231 0.011735 -0.017960 0.025304 -0.090705 -0.040687 -0.026578 0.067266 10.984026 11.141488 -0.026744 -4.555834 9.457524 -3.464238 12.353066 -0.000001 146 N 14.493463 12.360167 7.267162 0.080936 27.214601 0.32559666E+03 0.69852517E+04 7.547439 5.770846 0.274462 2.185139 0.999146 22.606388 58.299333 0.744344 0.383557 -1.107410 0.020009 0.016137 -0.031400 0.040580 -0.043026 -0.059592 -0.043465 0.081605 -0.015518 -0.102242 0.017409 0.084833 8.663945 10.259667 -2.152261 -4.417192 6.607510 -0.459938 9.124660 -0.000000 147 N 10.655532 9.877098 9.714687 -0.246800 38.451872 0.58499404E+03 0.14646685E+05 9.686684 7.919649 -0.332700 1.888896 0.998969 29.855973 85.375712 0.608452 0.402061 -1.085739 -0.075933 -0.079536 0.000190 0.109963 -0.016321 0.020709 -0.049567 -0.037907 0.065805 -0.037393 -0.034440 0.071833 11.028005 11.805213 5.051390 3.362217 12.504345 1.405121 8.774455 0.000000 148 N 9.129847 8.826656 8.549199 0.075815 28.519353 0.34575442E+03 0.75336342E+04 7.814489 5.950142 -0.008517 2.080577 0.998723 23.093431 60.115024 0.732067 0.383988 -1.106557 -0.029657 -0.027552 -0.005078 0.040798 0.038258 0.086378 -0.014694 -0.017764 0.032736 -0.103097 0.014980 0.088117 9.262163 12.241012 2.972039 4.909992 7.327510 0.732659 8.217968 0.000001 149 N 3.649291 4.071000 0.200533 -0.249826 38.943498 0.56692168E+03 0.14043973E+05 9.663235 7.720359 -0.100700 1.965029 0.999382 29.387621 82.830818 0.627128 0.394260 -1.094123 -0.036131 0.061289 -0.077937 0.105527 0.045667 -0.011931 -0.017765 0.024847 -0.089288 -0.040015 -0.026482 0.066497 10.971219 11.129796 0.031255 4.546732 9.448738 -3.458834 12.335122 -0.000001 150 N 7.569964 7.594995 15.836928 0.082966 27.208336 0.32544946E+03 0.69822661E+04 7.551118 5.773100 0.267424 2.182980 0.999139 22.601812 58.314484 0.743408 0.384031 -1.106917 -0.019661 0.015583 -0.031987 0.040651 0.042707 0.059256 -0.043481 0.082545 -0.014810 -0.102025 0.017240 0.084786 8.668620 10.265663 2.153948 4.420107 6.610818 -0.459807 9.129378 -0.000000 151 N 5.892033 1.890729 1.144921 -0.244984 38.385225 0.58379420E+03 0.14608517E+05 9.674673 7.910955 -0.333191 1.889276 0.999027 29.821659 85.241926 0.608878 0.402003 -1.085824 0.076513 -0.078802 -0.000764 0.109839 0.015729 -0.021417 -0.048872 -0.036300 0.066382 -0.037587 -0.033471 0.071058 11.012970 11.786994 -5.042124 -3.355756 12.488569 1.400027 8.763347 0.000000 152 N 7.417716 0.840287 -0.020567 0.077087 28.493750 0.34540181E+03 0.75238703E+04 7.809275 5.946732 -0.011317 2.079906 0.998700 23.081421 60.071246 0.732362 0.383940 -1.106616 0.030464 -0.027594 -0.004822 0.041385 -0.038257 -0.086396 -0.014980 -0.018112 0.032026 -0.103308 0.015386 0.087923 9.255567 12.232986 -2.966710 -4.907454 7.319703 0.730876 8.214012 0.000002 153 N 9.165143 3.915369 8.369233 -0.250765 38.999633 0.56792307E+03 0.14075702E+05 9.673649 7.728040 -0.107524 1.962757 0.999377 29.413171 82.936948 0.626679 0.394349 -1.094007 -0.035609 -0.061524 0.077960 0.105503 -0.046231 0.011734 -0.017960 0.025303 -0.090705 -0.040687 -0.026578 0.067266 10.984033 11.141496 -0.026744 -4.555838 9.457529 -3.464240 12.353073 -0.000001 154 N 7.569959 3.612572 9.872370 0.080936 27.214602 0.32559665E+03 0.69852516E+04 7.547440 5.770846 0.274462 2.185139 0.999146 22.606388 58.299338 0.744344 0.383557 -1.107410 -0.020009 -0.016137 0.031400 0.040580 -0.043026 -0.059592 -0.043465 0.081605 -0.015519 -0.102242 0.017409 0.084833 8.663947 10.259669 -2.152261 -4.417194 6.607510 -0.459939 9.124662 -0.000000 155 N 11.407890 6.095641 7.424845 -0.246800 38.451889 0.58499442E+03 0.14646697E+05 9.686687 7.919652 -0.332700 1.888896 0.998969 29.855983 85.375750 0.608452 0.402061 -1.085739 0.075934 0.079535 -0.000190 0.109963 -0.016321 0.020709 -0.049567 -0.037907 0.065804 -0.037393 -0.034440 0.071833 11.028007 11.805215 5.051391 3.362217 12.504349 1.405121 8.774457 0.000000 156 N 12.933575 7.146083 8.590333 0.075815 28.519348 0.34575437E+03 0.75336326E+04 7.814488 5.950141 -0.008516 2.080578 0.998723 23.093428 60.115011 0.732068 0.383988 -1.106557 0.029657 0.027552 0.005078 0.040798 0.038258 0.086378 -0.014694 -0.017764 0.032736 -0.103097 0.014980 0.088117 9.262162 12.241008 2.972038 4.909990 7.327509 0.732659 8.217967 0.000002 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000258 The total net atomic charge of the unit cell is -0.000002 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= 40180 The rms potential error without charges in kcal/mol is= 5.42452 The rms potential error with partial charges in kcal/mol is= 1.93941 The RRMSE value at monopole order= 0.35753 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.92388 The RRMSE value at monopole order with cloud penetration is= 0.35466 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.62996 The RRMSE value at dipole order= 0.11613 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.61344 The RRMSE value at dipole order with cloud penetration= 0.11309 ****************************************************** 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.