113 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 9.758000 0.000000 0.000000 }, { -4.621713 10.954993 0.000000 }, { -2.398772 -2.607904 14.801795 }] Zn -4.686122 9.631431 3.041621 0.742454 Zn 0.284713 8.633277 6.385790 0.663698 Zn -4.683045 6.727410 12.297183 0.733932 Zn 7.423637 -1.284342 11.760174 0.742454 Zn 2.452802 -0.286188 8.416005 0.663698 Zn 7.420560 1.619679 2.504612 0.733932 Zn 4.879000 0.000000 0.000000 0.932223 H 2.586018 -0.003955 2.124058 0.102970 H 2.872782 6.444984 14.610852 0.118648 H 3.183061 8.530649 5.266479 0.111200 H 5.190535 0.279323 4.396133 0.104258 H -1.811506 8.440260 4.026088 0.114610 H 0.424993 -0.197382 5.988806 0.112478 H 5.072924 5.159820 2.449697 0.125216 H 1.385236 6.434119 1.484620 0.110712 H 0.717464 4.243683 1.114575 0.111121 H 2.298094 2.520415 1.264073 0.103537 H -0.065392 4.575570 4.795782 0.124960 H 3.503839 4.737859 6.579398 0.115033 H 4.008353 2.642355 5.794903 0.106468 H 2.502425 1.526838 4.459781 0.097466 H 0.151497 8.351044 12.677737 0.102970 H -0.135267 1.902105 0.190943 0.118648 H -0.445546 -0.183560 9.535316 0.111200 H -2.453020 8.067766 10.405662 0.104258 H 4.549021 -0.093171 10.775707 0.114611 H 2.312522 8.544471 8.812989 0.112478 H -2.335409 3.187269 12.352098 0.125216 H 1.352279 1.912970 13.317175 0.110712 H 2.020051 4.103406 13.687220 0.111121 H 0.439421 5.826674 13.537722 0.103537 H 2.802907 3.771519 10.006013 0.124960 H -0.766324 3.609230 8.222397 0.115032 H -1.270838 5.704734 9.006892 0.106468 H 0.235090 6.820251 10.342014 0.097466 C -2.407823 10.542656 1.376567 0.157826 C -3.743798 9.512798 0.127295 0.174109 C 2.768360 9.274743 4.891993 0.162039 C 5.977792 -0.214538 4.419816 0.133106 C -2.167651 8.983751 4.690689 0.154775 C 1.159845 -0.718951 5.759378 0.159681 C 4.848448 2.576829 2.007123 0.604538 C 3.761809 7.432870 2.189185 0.570386 C 3.844092 3.684323 1.876868 -0.043665 C 4.210434 4.982445 2.150701 -0.116525 C 3.315250 6.032137 1.987881 -0.018169 C 1.996384 5.740775 1.589713 -0.087086 C 1.597340 4.432533 1.348444 -0.087330 C 2.541527 3.395829 1.462417 -0.092119 C 0.059537 2.193086 3.644202 0.589357 C 1.416607 6.290431 6.173829 0.577838 C 1.048133 2.946606 4.490865 -0.028548 C 0.763637 4.194811 4.973403 -0.111922 C 1.691419 4.900386 5.725334 -0.023696 C 2.891190 4.289159 6.042093 -0.081708 C 3.194035 3.037563 5.578797 -0.085950 C 2.290791 2.368399 4.794301 -0.113313 C 5.145338 -2.195567 13.425228 0.157826 C 6.481313 -1.165709 14.674500 0.174110 C -0.030845 -0.927654 9.909802 0.162039 C -3.240277 8.561627 10.381979 0.133106 C 4.905166 -0.636662 10.111106 0.154774 C 1.577670 9.066040 9.042417 0.159681 C -2.110933 5.770260 12.794672 0.604538 C -1.024294 0.914219 12.612610 0.570386 C -1.106577 4.662766 12.924927 -0.043665 C -1.472919 3.364644 12.651094 -0.116525 C -0.577735 2.314952 12.813914 -0.018169 C 0.741131 2.606314 13.212082 -0.087086 C 1.140175 3.914556 13.453351 -0.087330 C 0.195988 4.951260 13.339378 -0.092119 C 2.677978 6.154003 11.157593 0.589357 C 1.320908 2.056658 8.627966 0.577838 C 1.689382 5.400483 10.310930 -0.028548 C 1.973878 4.152278 9.828392 -0.111922 C 1.046096 3.446703 9.076461 -0.023696 C -0.153675 4.057930 8.759702 -0.081707 C -0.456520 5.309526 9.222998 -0.085950 C 0.446724 5.978690 10.007494 -0.113313 N -1.795982 10.490716 0.210185 -0.211767 N -5.082740 7.199875 14.187521 -0.181974 N -3.620377 9.952286 1.388408 -0.275516 N 3.360018 10.084813 4.018687 -0.177850 N 7.046125 0.087121 3.721171 -0.175215 N 1.522791 9.640126 5.174708 -0.290209 N -1.553925 9.249626 5.830427 -0.192841 N 2.203326 -0.891704 6.540913 -0.186552 N -3.350384 9.579700 4.597438 -0.287154 N 4.533497 -2.143627 14.591610 -0.211767 N 7.820255 1.147214 0.614274 -0.181974 N 6.357892 -1.605197 13.413387 -0.275516 N -0.622503 -1.737724 10.783108 -0.177850 N -4.308610 8.259968 11.080624 -0.175215 N 1.214724 -1.293037 9.627087 -0.290209 N 4.291440 -0.902537 8.971368 -0.192841 N 0.534189 9.238793 8.260882 -0.186552 N 6.087899 -1.232611 10.204357 -0.287154 O 4.596362 1.422266 1.645960 -0.617926 O 5.985141 2.931576 2.480781 -0.508412 O 4.795009 7.628255 2.914473 -0.576111 O 3.185420 8.385728 1.605995 -0.604472 O 0.318797 1.079577 3.217910 -0.602657 O -1.040109 2.797533 3.365928 -0.540668 O 0.259442 6.767329 5.842268 -0.563515 O 2.226467 6.952288 6.813266 -0.565656 O -1.858847 6.924823 13.155835 -0.617926 O -3.247626 5.415513 12.321014 -0.508412 O -2.057494 0.718835 11.887322 -0.576111 O -0.447905 -0.038639 13.195800 -0.604472 O 2.418718 7.267512 11.583885 -0.602657 O 3.777624 5.549556 11.435867 -0.540668 O 2.478073 1.579760 8.959527 -0.563515 O 0.511048 1.394801 7.988529 -0.565656 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 -4.686122 9.631431 3.041621 0.742454 113.672215 0.22070908E+04 0.73130595E+05 19.057505 15.369852 0.348664 1.942569 0.996880 49.526139 137.583179 0.460550 0.401375 -1.143897 -0.011338 0.009377 -0.022085 0.026537 0.009679 0.039273 -0.017785 -0.113268 -0.150586 -0.083641 -0.000635 0.084276 22.823387 24.301283 5.838820 -2.871525 20.854879 1.882547 23.313999 -0.000003 2 Zn 0.284713 8.633277 6.385790 0.663698 105.948618 0.22037076E+04 0.72963199E+05 18.019292 15.184762 0.458629 1.964835 0.996998 50.725293 140.689013 0.471480 0.392368 -1.150836 0.010889 -0.072465 -0.006371 0.073555 -0.010391 0.001690 0.008808 -0.006406 -0.068268 -0.025224 0.002130 0.023093 20.623144 19.523958 -3.641821 -2.093190 20.063781 -0.439496 22.281692 -0.000006 3 Zn -4.683045 6.727410 12.297183 0.733932 102.657185 0.21295394E+04 0.70025048E+05 17.868842 15.089272 0.226997 1.909270 0.997430 49.561892 137.750444 0.464575 0.400943 -1.142698 -0.004217 -0.087652 -0.030978 0.093061 -0.013404 0.007244 0.022655 0.002567 -0.143903 -0.056045 0.017208 0.038837 20.458584 23.725680 -1.132289 3.008658 15.903939 -2.016996 21.746131 -0.000007 4 Zn 7.423637 -1.284342 11.760174 0.742454 113.672217 0.22070911E+04 0.73130608E+05 19.057506 15.369853 0.348664 1.942569 0.996880 49.526139 137.583179 0.460550 0.401375 -1.143897 0.011338 -0.009377 0.022085 0.026537 0.009679 0.039273 -0.017785 -0.113268 -0.150586 -0.083641 -0.000635 0.084276 22.823386 24.301284 5.838818 -2.871526 20.854875 1.882546 23.314001 -0.000003 5 Zn 2.452802 -0.286188 8.416005 0.663698 105.948623 0.22037078E+04 0.72963204E+05 18.019293 15.184762 0.458629 1.964835 0.996998 50.725294 140.689019 0.471480 0.392368 -1.150836 -0.010889 0.072465 0.006371 0.073555 -0.010391 0.001690 0.008808 -0.006406 -0.068268 -0.025224 0.002130 0.023093 20.623145 19.523959 -3.641821 -2.093190 20.063782 -0.439496 22.281694 -0.000006 6 Zn 7.420560 1.619679 2.504612 0.733932 102.657178 0.21295393E+04 0.70025041E+05 17.868841 15.089272 0.226997 1.909270 0.997430 49.561890 137.750437 0.464575 0.400943 -1.142698 0.004217 0.087652 0.030978 0.093061 -0.013404 0.007244 0.022655 0.002567 -0.143903 -0.056045 0.017208 0.038837 20.458582 23.725679 -1.132289 3.008658 15.903939 -2.016996 21.746130 -0.000007 7 Zn 4.879000 0.000000 0.000000 0.932223 96.404357 0.18116137E+04 0.57202001E+05 17.500883 14.234760 0.487020 2.010573 0.998819 45.519014 123.910425 0.462482 0.419436 -1.130063 -0.000000 -0.000000 -0.000000 0.000000 -0.117777 0.025606 -0.175212 -0.360530 0.457296 -0.293275 -0.028407 0.321683 20.471131 29.115264 1.228381 -3.303253 17.089207 5.423232 15.208921 -0.000010 8 H 2.586018 -0.003955 2.124058 0.102970 1.109683 0.77797446E+01 0.76920673E+02 1.854391 1.692729 -1.325957 2.251148 0.994016 3.838111 11.291148 0.448526 1.381150 -0.685807 0.016698 0.028129 0.041882 0.053143 0.007120 0.006224 0.010154 0.007177 0.032125 -0.014845 -0.003808 0.018653 1.935931 1.715281 0.264093 0.329550 1.780575 0.429350 2.311938 -0.000001 9 H 2.872782 6.444984 14.610852 0.118648 0.928026 0.62152937E+01 0.57780459E+02 1.624745 1.496757 -0.895972 2.470343 0.999013 3.393833 9.509321 0.487433 1.351674 -0.693308 -0.046619 -0.028414 -0.017530 0.057341 0.010436 0.005820 0.008067 0.013782 0.003108 -0.014530 -0.002626 0.017156 1.699000 2.004288 0.519641 0.291964 1.602501 0.191249 1.490210 0.000002 10 H 3.183061 8.530649 5.266479 0.111200 1.112043 0.81016905E+01 0.80116344E+02 1.797405 1.684251 -1.077637 2.371293 0.997287 3.585851 10.211442 0.471728 1.313013 -0.701503 0.024430 -0.043950 0.019774 0.054032 -0.010935 0.004088 -0.005505 0.006011 -0.022993 -0.010542 -0.006405 0.016947 1.828457 1.625192 -0.263741 0.089772 2.194360 -0.418641 1.665819 -0.000003 11 H 5.190535 0.279323 4.396133 0.104258 1.043080 0.70572596E+01 0.67538215E+02 1.737215 1.580609 -0.966471 2.426887 0.997746 3.500377 9.861727 0.482113 1.327529 -0.698366 -0.043947 0.030079 0.000525 0.053258 -0.013085 -0.005998 -0.009184 0.010514 -0.032637 -0.020795 0.001252 0.019543 1.816426 2.333397 -0.594683 -0.007547 1.729145 -0.082885 1.386735 -0.000002 12 H -1.811506 8.440260 4.026088 0.114610 1.137275 0.80549477E+01 0.78328775E+02 1.740274 1.619578 -0.782756 2.521428 0.999669 3.207204 8.614454 0.515792 1.221160 -0.725374 0.015267 -0.038184 -0.037196 0.055450 -0.010955 0.000690 0.017013 0.006453 0.021015 -0.022402 0.002215 0.020187 1.771688 1.612062 -0.278840 -0.250026 1.754477 0.420744 1.948524 -0.000006 13 H 0.424993 -0.197382 5.988806 0.112478 1.092970 0.79674938E+01 0.78828368E+02 1.807828 1.694722 -1.236544 2.304669 0.994857 3.644480 10.540594 0.457972 1.351782 -0.693172 -0.043330 0.033953 0.011390 0.056214 -0.017421 -0.003455 0.001865 0.015619 -0.016503 -0.016350 -0.006041 0.022391 1.841354 2.102061 -0.414996 -0.159374 1.788080 0.174421 1.633921 -0.000002 14 H 5.072924 5.159820 2.449697 0.125216 1.109265 0.84776896E+01 0.83802651E+02 1.710605 1.657994 -1.225666 2.302297 0.995993 3.465664 9.496642 0.509573 1.215961 -0.723532 0.037523 0.008071 0.016213 0.041665 0.006037 0.005849 -0.000383 0.020999 -0.011647 -0.010793 -0.004850 0.015643 1.701898 2.026181 0.076636 0.233063 1.666690 0.054907 1.412822 -0.000004 15 H 1.385236 6.434119 1.484620 0.110712 1.114947 0.85401259E+01 0.84483699E+02 1.719029 1.667198 -1.011991 2.397497 0.997750 3.414994 9.328420 0.507290 1.220510 -0.723636 -0.027661 0.026350 -0.005833 0.038646 -0.007106 0.004852 0.002455 0.014983 -0.040731 -0.015379 -0.002161 0.017541 1.718961 1.722041 -0.359553 0.062036 1.989153 -0.076112 1.445689 -0.000004 16 H 0.717464 4.243683 1.114575 0.111121 1.066028 0.78749556E+01 0.76502944E+02 1.688075 1.615711 -0.734917 2.529042 0.999729 3.330277 9.077831 0.507184 1.243113 -0.718791 -0.037564 -0.004934 -0.008397 0.038806 -0.003429 0.007717 0.004303 0.005576 -0.054142 -0.020849 0.006441 0.014408 1.709793 2.130649 0.280887 0.204730 1.527236 0.045933 1.471495 -0.000001 17 H 2.298094 2.520415 1.264073 0.103537 0.946711 0.68530093E+01 0.65949801E+02 1.696086 1.609858 -1.257775 2.278543 0.993411 3.853879 11.356954 0.448796 1.418159 -0.678118 -0.012050 -0.034686 -0.010786 0.038270 0.005493 0.006463 0.004217 -0.003801 -0.037290 -0.014869 0.000847 0.014022 1.742365 1.533337 0.239424 0.081674 2.249362 0.148026 1.444396 0.000001 18 H -0.065392 4.575570 4.795782 0.124960 1.129476 0.88091523E+01 0.88221109E+02 1.756345 1.710629 -1.305295 2.266713 0.995458 3.536585 9.864541 0.490974 1.245687 -0.716706 -0.036194 0.015629 -0.006138 0.039899 -0.008089 0.001482 -0.003410 0.018723 -0.017880 -0.010918 -0.004746 0.015664 1.739836 1.967389 -0.234240 0.148330 1.733965 0.074674 1.518153 -0.000003 19 H 3.503839 4.737859 6.579398 0.115033 1.102885 0.82145830E+01 0.79858480E+02 1.658571 1.597055 -0.905170 2.448583 0.998950 3.262501 8.614465 0.541109 1.164356 -0.737883 0.027704 0.014726 0.023597 0.039258 -0.000725 0.012608 0.003581 0.018177 -0.009668 -0.012886 -0.005311 0.018197 1.659867 1.654914 0.211939 0.284174 1.647350 0.275387 1.677338 -0.000006 20 H 4.008353 2.642355 5.794903 0.106468 1.071889 0.76851131E+01 0.73435330E+02 1.627407 1.543571 -0.714910 2.531804 0.999896 3.193524 8.344512 0.551337 1.162611 -0.738580 0.031825 -0.011822 0.011173 0.035741 -0.003970 0.012098 0.009579 0.004926 -0.028601 -0.020543 0.006867 0.013677 1.651297 1.996232 -0.387752 0.146750 1.561203 -0.056309 1.396455 -0.000005 21 H 2.502425 1.526838 4.459781 0.097466 0.973173 0.70649639E+01 0.68091409E+02 1.691296 1.606565 -1.019317 2.384505 0.996493 3.744332 10.823916 0.463880 1.369991 -0.688199 0.009737 -0.031674 -0.013273 0.035696 -0.010156 0.002267 0.008122 -0.006784 -0.023355 -0.014434 -0.001441 0.015875 1.734332 1.468603 -0.153415 -0.042895 2.175551 0.286017 1.558842 0.000001 22 H 0.151497 8.351044 12.677737 0.102970 1.109683 0.77797454E+01 0.76920681E+02 1.854391 1.692729 -1.325957 2.251148 0.994016 3.838111 11.291147 0.448526 1.381150 -0.685807 -0.016698 -0.028129 -0.041882 0.053143 0.007120 0.006224 0.010154 0.007177 0.032125 -0.014845 -0.003808 0.018653 1.935931 1.715281 0.264093 0.329550 1.780575 0.429350 2.311938 -0.000001 23 H -0.135267 1.902105 0.190943 0.118648 0.928027 0.62152968E+01 0.57780498E+02 1.624746 1.496757 -0.895972 2.470343 0.999013 3.393834 9.509327 0.487432 1.351675 -0.693308 0.046619 0.028414 0.017530 0.057341 0.010436 0.005820 0.008067 0.013782 0.003108 -0.014530 -0.002626 0.017156 1.699001 2.004290 0.519641 0.291964 1.602502 0.191250 1.490211 0.000002 24 H -0.445546 -0.183560 9.535316 0.111200 1.112043 0.81016891E+01 0.80116328E+02 1.797405 1.684250 -1.077636 2.371293 0.997287 3.585851 10.211442 0.471728 1.313013 -0.701503 -0.024430 0.043950 -0.019774 0.054032 -0.010936 0.004088 -0.005505 0.006011 -0.022993 -0.010542 -0.006405 0.016947 1.828457 1.625192 -0.263741 0.089772 2.194359 -0.418641 1.665819 -0.000003 25 H -2.453020 8.067766 10.405662 0.104258 1.043080 0.70572603E+01 0.67538221E+02 1.737215 1.580609 -0.966471 2.426887 0.997746 3.500377 9.861726 0.482113 1.327529 -0.698366 0.043947 -0.030079 -0.000525 0.053258 -0.013085 -0.005998 -0.009184 0.010514 -0.032637 -0.020795 0.001252 0.019543 1.816425 2.333396 -0.594683 -0.007547 1.729145 -0.082885 1.386735 -0.000002 26 H 4.549021 -0.093171 10.775707 0.114611 1.137275 0.80549478E+01 0.78328780E+02 1.740274 1.619578 -0.782756 2.521428 0.999669 3.207204 8.614455 0.515792 1.221160 -0.725374 -0.015267 0.038184 0.037196 0.055450 -0.010955 0.000690 0.017013 0.006453 0.021015 -0.022402 0.002215 0.020187 1.771688 1.612062 -0.278840 -0.250026 1.754477 0.420744 1.948524 -0.000006 27 H 2.312522 8.544471 8.812989 0.112478 1.092970 0.79674938E+01 0.78828368E+02 1.807828 1.694722 -1.236543 2.304669 0.994857 3.644480 10.540594 0.457972 1.351782 -0.693172 0.043330 -0.033953 -0.011390 0.056214 -0.017421 -0.003455 0.001865 0.015619 -0.016503 -0.016350 -0.006041 0.022391 1.841354 2.102061 -0.414996 -0.159374 1.788080 0.174421 1.633921 -0.000002 28 H -2.335409 3.187269 12.352098 0.125216 1.109266 0.84776938E+01 0.83802702E+02 1.710606 1.657994 -1.225666 2.302297 0.995993 3.465665 9.496645 0.509573 1.215961 -0.723532 -0.037523 -0.008071 -0.016213 0.041665 0.006037 0.005849 -0.000383 0.020998 -0.011647 -0.010793 -0.004850 0.015643 1.701898 2.026182 0.076636 0.233063 1.666690 0.054907 1.412822 -0.000004 29 H 1.352279 1.912970 13.317175 0.110712 1.114948 0.85401299E+01 0.84483745E+02 1.719029 1.667198 -1.011992 2.397496 0.997750 3.414995 9.328422 0.507290 1.220509 -0.723636 0.027661 -0.026350 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9.761906 2.998474 -0.138164 5.984151 1.355417 9.594787 -0.000002 38 C 2.768360 9.274743 4.891993 0.162039 23.401766 0.29892392E+03 0.64491596E+04 7.295600 5.894667 0.209592 2.099624 0.999566 25.211697 71.209544 0.651290 0.435902 -1.043996 -0.041450 0.023968 -0.016708 0.050712 -0.000906 0.031147 0.035762 -0.045207 0.032172 -0.051142 -0.004185 0.055327 8.010126 8.679775 -0.692384 -1.884861 8.354504 -2.850641 6.996097 -0.000002 39 C 5.977792 -0.214538 4.419816 0.133106 24.816689 0.30226041E+03 0.65108962E+04 7.447490 5.822676 0.380825 2.138917 0.999875 25.438906 70.782452 0.676007 0.420625 -1.057938 0.035522 -0.032021 0.020523 0.052042 -0.016840 0.021120 0.032952 -0.012736 -0.021948 -0.048612 0.013176 0.035436 8.330114 10.540317 -1.921173 -1.585303 7.862839 -2.505409 6.587186 -0.000006 40 C -2.167651 8.983751 4.690689 0.154775 22.775191 0.28127598E+03 0.59482227E+04 7.006743 5.622093 0.569509 2.217691 0.999795 24.630691 67.806549 0.687317 0.421400 -1.057921 -0.044566 0.000054 0.031299 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2.013293 0.999464 22.982973 65.012590 0.615494 0.472520 -1.018911 0.028063 0.048604 0.013802 0.057796 -0.018211 -0.067993 0.010330 0.086463 0.116495 -0.066529 -0.035596 0.102125 8.980574 6.828183 2.544562 2.008888 14.121587 0.949922 5.991953 0.000003 44 C 3.844092 3.684323 1.876868 -0.043665 36.848237 0.45521099E+03 0.10769957E+05 9.603872 7.101052 0.006628 2.006633 0.999283 27.681525 78.496337 0.623219 0.415398 -1.070371 -0.030697 0.044797 0.003582 0.054424 0.004043 0.007152 0.008554 0.005456 -0.010657 -0.011518 -0.001863 0.013381 11.487034 12.551858 -3.478457 1.597511 16.397202 0.391450 5.512044 -0.000001 45 C 4.210434 4.982445 2.150701 -0.116525 33.070088 0.44387009E+03 0.10560575E+05 9.141951 7.191811 -0.180825 1.913683 0.999399 30.094928 88.972242 0.589145 0.436970 -1.044402 -0.021281 -0.007748 0.002379 0.022772 0.020252 -0.006967 -0.008069 0.064101 0.121180 -0.058455 0.014667 0.043788 10.361998 8.553786 -1.571005 1.128674 17.269139 0.544695 5.263070 -0.000003 46 C 3.315250 6.032137 1.987881 -0.018169 36.316745 0.45492605E+03 0.10758728E+05 9.555904 7.123072 -0.041245 1.994258 0.999191 27.400047 77.615894 0.619243 0.418240 -1.068826 -0.010185 -0.039504 -0.005097 0.041114 -0.004167 0.012465 -0.005775 0.013139 0.021791 -0.011962 -0.007491 0.019453 11.449696 9.488723 1.848758 1.621824 19.147072 1.263398 5.713291 -0.000001 47 C 1.996384 5.740775 1.589713 -0.087086 28.935921 0.43944378E+03 0.10407567E+05 8.323539 7.124345 -0.112472 1.942008 0.999331 29.466707 86.331186 0.597094 0.433130 -1.048875 0.010912 -0.018470 -0.004710 0.021963 -0.024438 -0.007037 -0.007752 0.030125 0.036936 -0.036978 0.013809 0.023169 8.854551 8.791431 1.559064 1.342867 12.311945 0.711075 5.460276 -0.000001 48 C 1.597340 4.432533 1.348444 -0.087330 28.748459 0.43120777E+03 0.10158352E+05 8.267417 7.034879 -0.011576 1.983020 0.998645 29.049129 84.719153 0.604104 0.430386 -1.051160 0.019682 0.004992 0.004207 0.020736 -0.005773 0.005014 0.003172 0.032689 -0.036439 -0.015983 -0.007969 0.023952 8.840747 9.062288 0.830499 1.161842 11.972431 0.329734 5.487523 0.000002 49 C 2.541527 3.395829 1.462417 -0.092119 30.807788 0.48157891E+03 0.11709518E+05 8.816926 7.559263 -0.286727 1.883551 0.998420 30.380436 91.199492 0.566124 0.444962 -1.038276 0.000573 0.027327 -0.002858 0.027482 0.020274 -0.005899 0.001401 -0.032331 0.035003 -0.032557 0.012250 0.020307 9.392105 10.923985 -0.557718 1.677393 11.376319 0.250875 5.876010 0.000003 50 C 0.059537 2.193086 3.644202 0.589357 23.017592 0.25157760E+03 0.52296275E+04 7.517284 5.653921 -0.012321 2.050942 0.999642 22.607385 63.905342 0.618370 0.476495 -1.014969 -0.046299 -0.023446 -0.031904 0.060919 0.005515 -0.060897 -0.054712 0.000978 0.135651 -0.073517 -0.028144 0.101661 8.802727 9.622975 1.514315 3.169505 9.647560 2.942758 7.137644 0.000002 51 C 1.416607 6.290431 6.173829 0.577838 22.934321 0.26443361E+03 0.55608122E+04 7.549926 5.809679 -0.093661 2.021778 0.999441 22.838752 64.744361 0.608507 0.478651 -1.014731 -0.025633 0.050929 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2.290791 2.368399 4.794301 -0.113313 30.331725 0.47206711E+03 0.11402797E+05 8.648661 7.426930 -0.083340 1.943088 0.999316 30.300698 90.186012 0.578698 0.438174 -1.043951 -0.007067 0.026861 0.007527 0.028777 -0.012075 -0.022607 0.004588 -0.043901 0.008977 -0.037610 0.008527 0.029083 9.141798 9.421690 -0.279538 2.261015 10.125417 2.355177 7.878289 0.000004 58 C 5.145338 -2.195567 13.425228 0.157826 25.445204 0.31488123E+03 0.68967270E+04 7.769145 6.074399 0.036983 2.032567 0.999508 25.931559 74.302804 0.636383 0.439431 -1.039719 0.049427 0.000935 0.035419 0.060814 -0.024949 0.026393 -0.004896 -0.082236 -0.060595 -0.055196 -0.004879 0.060075 8.795441 9.224616 2.489198 -0.443172 6.332617 2.038842 10.829090 -0.000001 59 C 6.481313 -1.165709 14.674500 0.174110 24.150141 0.30307320E+03 0.65578565E+04 7.499570 5.969665 0.212942 2.104681 0.999376 25.071656 70.797968 0.641960 0.440944 -1.041537 -0.020992 -0.017495 -0.034024 0.043639 -0.009339 0.023442 -0.010946 -0.039343 -0.103147 -0.047134 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0.041477 0.045191 0.012298 -0.057892 -0.000372 0.058264 8.829196 8.994991 3.392406 2.881064 10.164548 2.315834 7.328048 -0.000008 101 O 3.185420 8.385728 1.605995 -0.604472 33.291021 0.58471907E+03 0.14328560E+05 8.106939 7.467593 0.754363 2.269199 0.997536 28.649475 75.584973 0.698885 0.357639 -1.142138 0.015500 -0.022380 0.007319 0.028190 -0.053872 -0.047288 -0.040624 -0.016820 0.113383 -0.101352 0.035627 0.065725 8.480946 6.417867 -0.842798 1.257790 11.430943 -1.565739 7.594026 -0.000006 102 O 0.318797 1.079577 3.217910 -0.602657 43.775384 0.68560871E+03 0.17538870E+05 9.966527 8.241035 0.031481 2.042863 0.994433 29.111576 79.296234 0.644559 0.371465 -1.127749 0.000259 0.025715 0.013940 0.029252 -0.001607 -0.069582 -0.014407 -0.088907 0.063772 -0.096862 0.030261 0.066601 11.247489 8.019630 0.411843 0.443825 16.952058 3.715343 8.770777 0.000001 103 O -1.040109 2.797533 3.365928 -0.540668 31.949629 0.47718346E+03 0.11113223E+05 7.880478 6.652080 0.484683 2.215283 0.997983 26.821483 68.966217 0.756294 0.347745 -1.150270 0.005342 -0.016633 -0.000357 0.017474 -0.013555 0.030981 -0.019580 0.105318 -0.059536 -0.054117 -0.021920 0.076037 8.679268 13.014884 0.121687 3.372447 6.539305 0.534204 6.483615 -0.000005 104 O 0.259442 6.767329 5.842268 -0.563515 31.454854 0.50934870E+03 0.12070914E+05 7.802175 6.892058 0.426721 2.180860 0.998199 27.573457 71.783309 0.739039 0.349715 -1.147357 0.032776 0.000351 0.019463 0.038121 -0.047943 0.003409 -0.008012 -0.015664 -0.130187 -0.044382 -0.026499 0.070881 8.354755 8.383462 -3.562797 0.430566 11.271489 0.316725 5.409315 -0.000006 105 O 2.226467 6.952288 6.813266 -0.565656 29.735159 0.48579615E+03 0.11387143E+05 7.563186 6.806187 0.668286 2.269056 0.996216 27.369979 71.064537 0.730736 0.357590 -1.140000 -0.022894 -0.014491 -0.005106 0.027572 0.066216 -0.011073 -0.004403 -0.019781 0.160327 -0.093880 0.034432 0.059448 7.988597 6.267377 1.571320 1.214179 9.884147 2.158486 7.814267 -0.000005 106 O -1.858847 6.924823 13.155835 -0.617926 42.139884 0.65105718E+03 0.16422920E+05 9.625541 7.956653 0.263772 2.118104 0.995248 28.947527 78.016099 0.665889 0.364647 -1.134236 0.014474 -0.040163 -0.023465 0.048715 0.045763 -0.037226 0.015697 -0.079912 0.115601 -0.092468 0.041368 0.051100 10.654424 8.484992 0.115173 0.399531 15.596323 3.763257 7.881956 -0.000003 107 O -3.247626 5.415513 12.321014 -0.508412 32.989862 0.46345485E+03 0.10714733E+05 8.109023 6.575525 0.426295 2.209716 0.997559 26.282861 67.328536 0.757264 0.349852 -1.148564 -0.005311 0.002519 0.001627 0.006099 0.008252 0.023973 -0.013586 0.105907 -0.021175 -0.055478 -0.009145 0.064624 9.225919 14.914364 -2.340698 2.702905 7.057549 -0.165982 5.705845 -0.000006 108 O -2.057494 0.718835 11.887322 -0.576111 32.675391 0.51287159E+03 0.12175032E+05 8.027463 6.919152 0.430933 2.176720 0.998692 27.778064 72.370886 0.737083 0.350049 -1.147115 0.024408 -0.008585 0.024860 0.035881 0.030184 0.014786 0.041477 0.045191 0.012298 -0.057892 -0.000372 0.058264 8.829195 8.994991 3.392402 2.881064 10.164546 2.315832 7.328048 -0.000008 109 O -0.447905 -0.038639 13.195800 -0.604472 33.291021 0.58471899E+03 0.14328557E+05 8.106939 7.467592 0.754363 2.269199 0.997536 28.649473 75.584966 0.698885 0.357639 -1.142138 -0.015500 0.022380 -0.007319 0.028190 -0.053872 -0.047288 -0.040624 -0.016819 0.113383 -0.101352 0.035627 0.065725 8.480946 6.417867 -0.842798 1.257790 11.430945 -1.565739 7.594026 -0.000006 110 O 2.418718 7.267512 11.583885 -0.602657 43.775386 0.68560876E+03 0.17538872E+05 9.966527 8.241035 0.031481 2.042863 0.994433 29.111577 79.296239 0.644558 0.371465 -1.127749 -0.000259 -0.025715 -0.013940 0.029252 -0.001607 -0.069582 -0.014407 -0.088907 0.063772 -0.096862 0.030261 0.066601 11.247489 8.019631 0.411843 0.443825 16.952059 3.715343 8.770778 0.000001 111 O 3.777624 5.549556 11.435867 -0.540668 31.949630 0.47718347E+03 0.11113223E+05 7.880477 6.652080 0.484683 2.215283 0.997983 26.821484 68.966218 0.756294 0.347745 -1.150270 -0.005342 0.016633 0.000357 0.017474 -0.013555 0.030981 -0.019580 0.105318 -0.059536 -0.054117 -0.021920 0.076037 8.679268 13.014884 0.121687 3.372447 6.539305 0.534204 6.483615 -0.000005 112 O 2.478073 1.579760 8.959527 -0.563515 31.454856 0.50934874E+03 0.12070915E+05 7.802175 6.892058 0.426721 2.180860 0.998199 27.573459 71.783313 0.739039 0.349715 -1.147357 -0.032776 -0.000351 -0.019463 0.038121 -0.047943 0.003409 -0.008013 -0.015664 -0.130187 -0.044382 -0.026499 0.070881 8.354755 8.383462 -3.562797 0.430566 11.271489 0.316725 5.409314 -0.000006 113 O 0.511048 1.394801 7.988529 -0.565656 29.735161 0.48579620E+03 0.11387144E+05 7.563187 6.806188 0.668286 2.269056 0.996216 27.369980 71.064540 0.730736 0.357590 -1.140000 0.022894 0.014491 0.005106 0.027572 0.066217 -0.011073 -0.004403 -0.019781 0.160327 -0.093880 0.034432 0.059448 7.988597 6.267378 1.571319 1.214179 9.884147 2.158486 7.814268 -0.000005 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -0.000265 The total net atomic charge of the unit cell is 0.000004 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= 19506 The rms potential error without charges in kcal/mol is= 6.29243 The rms potential error with partial charges in kcal/mol is= 0.61274 The RRMSE value at monopole order= 0.09738 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.60437 The RRMSE value at monopole order with cloud penetration is= 0.09605 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.43184 The RRMSE value at dipole order= 0.06863 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.42051 The RRMSE value at dipole order with cloud penetration= 0.06683 ****************************************************** 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.