148 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 8.880200 0.000000 0.000000 }, { -3.996593 11.399721 0.000000 }, { 0.000000 0.000000 16.615000 }] Dy 4.479444 10.859260 14.657919 2.079296 Dy 4.844263 0.540461 6.350419 2.079296 Dy 0.404163 0.540461 1.957081 2.079296 Dy 0.039344 10.859260 10.264581 2.079296 H 3.054337 3.195342 15.511764 0.117606 H 1.911770 4.116439 16.065043 0.112389 H 3.723678 5.300870 15.518410 0.114799 H 1.686200 5.405748 12.064151 0.129240 H 4.736287 7.316341 14.968453 0.126184 H 2.689040 7.444018 11.534133 0.137314 H 5.174350 8.270498 11.250016 0.126458 H 4.059703 9.372851 11.103804 0.129129 H -0.946763 9.058218 1.166373 0.115634 H -0.056334 9.816300 0.124612 0.145983 H -0.225811 5.745459 15.141249 0.129700 H -2.541049 7.589934 1.214556 0.126239 H -2.610830 8.204379 7.204264 0.117606 H -1.468263 7.283282 7.757543 0.112389 H 5.600029 6.098851 7.210910 0.114799 H -1.242693 5.993973 3.756651 0.129239 H 4.587420 4.083380 6.660953 0.126184 H 6.634667 3.955703 3.226633 0.137314 H 4.149357 3.129223 2.942516 0.126458 H 5.264004 2.026870 2.796304 0.129129 H 1.390270 2.341503 9.473873 0.115633 H 0.499841 1.583421 8.432112 0.145983 H 0.669318 5.654262 6.833749 0.129700 H 2.984556 3.809787 9.522056 0.126238 H 1.829270 8.204379 1.103236 0.117606 H 2.971837 7.283282 0.549956 0.112389 H 1.159929 6.098851 1.096590 0.114799 H 3.197407 5.993973 4.550848 0.129239 H 0.147320 4.083380 1.646546 0.126183 H 2.194567 3.955703 5.080867 0.137314 H -0.290743 3.129223 5.364983 0.126458 H 0.823904 2.026870 5.511195 0.129129 H 5.830370 2.341503 15.448627 0.115633 H 4.939941 1.583421 16.490387 0.145984 H 5.109418 5.654262 1.473750 0.129700 H 7.424656 3.809787 15.400443 0.126238 H 7.494437 3.195342 9.410736 0.117606 H 6.351870 4.116439 8.857456 0.112389 H -0.716422 5.300870 9.404090 0.114799 H 6.126300 5.405748 12.858348 0.129240 H 0.296187 7.316341 9.954046 0.126184 H -1.751060 7.444018 13.388367 0.137314 H 0.734250 8.270498 13.672483 0.126458 H -0.380397 9.372851 13.818695 0.129129 H 3.493337 9.058218 7.141127 0.115633 H 4.383766 9.816300 8.182887 0.145985 H 4.214289 5.745459 9.781250 0.129700 H 1.899051 7.589934 7.092943 0.126238 C 1.265331 2.211546 15.676252 0.707096 C 2.120085 3.433596 15.407089 -0.162744 C 2.588440 5.154954 13.846941 0.246774 C 3.510668 5.726080 14.720890 -0.234696 C 2.290037 5.793338 12.655645 -0.195757 C 4.111093 6.939010 14.391913 -0.168444 C 2.889041 7.015388 12.334976 -0.188402 C 3.786538 7.578535 13.230524 0.245264 C 4.810670 9.079878 11.643792 -0.169429 C -3.009992 10.156011 11.693637 0.695713 C -2.032711 9.802620 16.217901 0.668898 C -0.791942 9.191595 0.217656 -0.170395 C -1.251523 6.862632 16.462142 0.236183 C -0.939112 5.728360 15.736066 -0.175303 C -2.319277 6.830713 0.726075 -0.203031 C -0.821824 9.188175 7.368752 0.707096 C -1.676578 7.966125 7.099589 -0.162744 C -2.144933 6.244767 5.539441 0.246774 C 5.813039 5.673641 6.413390 -0.234696 C -1.846530 5.606383 4.348145 -0.195757 C 5.212614 4.460711 6.084413 -0.168444 C 6.434666 4.384333 4.027476 -0.188403 C 5.537169 3.821186 4.923024 0.245264 C 4.513037 2.319843 3.336292 -0.169429 C 3.453499 1.243710 3.386137 0.695713 C 2.476218 1.597101 7.910401 0.668898 C 1.235449 2.208126 8.525156 -0.170395 C 1.695030 4.537089 8.154642 0.236183 C 1.382619 5.671361 7.428566 -0.175303 C 2.762784 4.569008 9.033575 -0.203031 C 3.618276 9.188175 0.938747 0.707096 C 2.763522 7.966125 1.207910 -0.162744 C 2.295167 6.244767 2.768059 0.246774 C 1.372939 5.673641 1.894110 -0.234695 C 2.593570 5.606383 3.959354 -0.195757 C 0.772514 4.460711 2.223087 -0.168444 C 1.994566 4.384333 4.280024 -0.188402 C 1.097069 3.821186 3.384475 0.245264 C 0.072937 2.319843 4.971208 -0.169429 C 7.893599 1.243710 4.921363 0.695713 C 6.916318 1.597101 0.397098 0.668898 C 5.675549 2.208126 16.397343 -0.170396 C 6.135130 4.537089 0.152858 0.236182 C 5.822719 5.671361 0.878933 -0.175297 C 7.202884 4.569008 15.888924 -0.203025 C 5.705431 2.211546 9.246247 0.707096 C 6.560185 3.433596 9.515410 -0.162744 C 7.028540 5.154954 11.075559 0.246774 C -0.929432 5.726080 10.201610 -0.234695 C 6.730137 5.793338 12.266854 -0.195757 C -0.329007 6.939010 10.530587 -0.168444 C -1.551059 7.015388 12.587524 -0.188402 C -0.653562 7.578535 11.691975 0.245264 C 0.370570 9.079878 13.278708 -0.169429 C 1.430108 10.156011 13.228863 0.695712 C 2.407389 9.802620 8.704598 0.668898 C 3.648158 9.191595 8.089843 -0.170396 C 3.188577 6.862632 8.460358 0.236182 C 3.500988 5.728360 9.186433 -0.175297 C 2.120823 6.830713 7.581424 -0.203025 O 0.898256 1.472844 14.729696 -0.662830 O 1.034541 2.054230 0.285944 -0.662227 O 1.924741 3.970523 14.105803 -0.192550 O 4.382078 8.825664 13.002733 -0.296912 O -2.264104 10.257469 10.701057 -0.673927 O -2.969087 10.887874 12.710475 -0.678175 O -2.428752 9.437829 15.101540 -0.599042 O -2.598820 10.738537 0.220979 -0.760392 O -0.419896 7.958145 16.254454 -0.195648 O -0.454749 9.926877 6.422196 -0.662830 O -0.591034 9.345491 8.593444 -0.662227 O -1.481234 7.429198 5.798303 -0.192550 O 4.941629 2.574057 4.695233 -0.296912 O 2.707611 1.142252 2.393557 -0.673927 O 3.412594 0.511847 4.402975 -0.678174 O 2.872259 1.961892 6.794040 -0.599042 O 3.042327 0.661184 8.528479 -0.760392 O 0.863403 3.441576 7.946954 -0.195649 O 3.985351 9.926877 1.885304 -0.662830 O 3.849066 9.345491 16.329056 -0.662227 O 2.958866 7.429198 2.509197 -0.192550 O 0.501529 2.574057 3.612267 -0.296912 O 7.147711 1.142252 5.913943 -0.673927 O 7.852694 0.511847 3.904525 -0.678174 O 7.312359 1.961892 1.513460 -0.599042 O 7.482427 0.661184 16.394020 -0.760392 O 5.303503 3.441576 0.360545 -0.195649 O 5.338356 1.472844 10.192804 -0.662830 O 5.474641 2.054230 8.021556 -0.662227 O 6.364841 3.970523 10.816697 -0.192550 O -0.058022 8.825664 11.919767 -0.296912 O 2.175996 10.257469 14.221443 -0.673927 O 1.471013 10.887874 12.212025 -0.678174 O 2.011348 9.437829 9.820960 -0.599042 O 1.841280 10.738537 8.086520 -0.760392 O 4.020204 7.958145 8.668045 -0.195648 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 Dy 4.479444 10.859260 14.657919 2.079296 110.224414 0.24360733E+04 0.78172203E+05 15.040832 13.241694 2.347256 2.482125 0.999442 71.780514 163.046408 0.707157 0.269916 -1.336909 -0.013767 0.022811 0.027531 0.038312 0.002329 0.013804 -0.102010 -0.054947 -0.029140 -0.094901 -0.020908 0.115809 16.641670 15.963468 0.551826 -0.508894 16.966940 4.219746 16.994603 0.000009 2 Dy 4.844263 0.540461 6.350419 2.079296 110.224437 0.24360739E+04 0.78172227E+05 15.040835 13.241696 2.347256 2.482125 0.999442 71.780515 163.046417 0.707157 0.269916 -1.336909 0.013767 -0.022811 0.027531 0.038312 0.002329 -0.013804 0.102009 -0.054946 -0.029140 -0.094901 -0.020908 0.115808 16.641673 15.963470 0.551825 0.508895 16.966943 -4.219747 16.994606 0.000009 3 Dy 0.404163 0.540461 1.957081 2.079296 110.224442 0.24360746E+04 0.78172257E+05 15.040835 13.241698 2.347256 2.482125 0.999442 71.780519 163.046433 0.707157 0.269916 -1.336909 0.013767 -0.022811 -0.027531 0.038312 0.002329 0.013804 -0.102010 -0.054947 -0.029140 -0.094901 -0.020908 0.115809 16.641672 15.963471 0.551828 -0.508892 16.966940 4.219745 16.994605 0.000009 4 Dy 0.039344 10.859260 10.264581 2.079296 110.224405 0.24360737E+04 0.78172217E+05 15.040832 13.241695 2.347256 2.482125 0.999442 71.780512 163.046407 0.707157 0.269916 -1.336909 -0.013767 0.022810 -0.027531 0.038312 0.002329 -0.013804 0.102009 -0.054946 -0.029139 -0.094901 -0.020908 0.115809 16.641668 15.963466 0.551827 0.508893 16.966937 -4.219744 16.994601 0.000009 5 H 3.054337 3.195342 15.511764 0.117606 0.999622 0.75844009E+01 0.74018969E+02 1.704396 1.646864 -0.971685 2.416428 0.997072 3.598935 10.292248 0.468014 1.340990 -0.695505 0.030840 -0.007188 -0.003011 0.031809 -0.007788 -0.009232 -0.003437 0.004778 0.012394 -0.014232 0.002187 0.012045 1.726644 2.256907 -0.200774 0.102440 1.552253 -0.099147 1.370774 -0.000004 6 H 1.911770 4.116439 16.065043 0.112389 0.968367 0.75708106E+01 0.74686052E+02 1.728291 1.691428 -1.329347 2.243434 0.992551 3.951166 11.784393 0.438140 1.417085 -0.678325 -0.009410 0.021920 0.021259 0.031952 -0.006669 -0.001766 -0.000199 -0.006316 0.006334 -0.008673 0.002205 0.006468 1.738283 1.563481 -0.108088 -0.228780 1.828831 0.279906 1.822537 -0.000000 7 H 3.723678 5.300870 15.518410 0.114799 1.001246 0.73493137E+01 0.71868851E+02 1.743041 1.651141 -1.521737 2.151350 0.992095 3.964135 11.720240 0.450256 1.391083 -0.682382 0.009484 -0.011985 0.028619 0.032444 0.008200 0.004903 -0.004090 -0.010479 0.024914 -0.015535 0.005279 0.010255 1.786633 1.583535 -0.025219 0.215246 1.718573 -0.431972 2.057790 0.000000 8 H 1.686200 5.405748 12.064151 0.129240 1.040906 0.77965273E+01 0.76935305E+02 1.768343 1.689020 -1.259684 2.294182 0.994007 3.669711 10.697306 0.452357 1.372144 -0.688651 -0.022888 -0.015519 -0.021116 0.034793 0.011444 0.006523 -0.001479 -0.008207 -0.002351 -0.014587 0.001512 0.013075 1.788505 1.865462 0.190314 0.424261 1.532701 0.167473 1.967351 -0.000001 9 H 4.736287 7.316341 14.968453 0.126184 0.887430 0.64064095E+01 0.60979899E+02 1.661264 1.585047 -1.407342 2.220310 0.992663 3.865094 11.547674 0.437556 1.470621 -0.668043 0.023498 0.012319 0.021493 0.034145 0.007575 0.004217 -0.001813 0.001661 0.005109 -0.009985 0.002434 0.007551 1.690931 1.783587 0.206044 0.347875 1.507859 0.170048 1.781347 -0.000002 10 H 2.689040 7.444018 11.534133 0.137314 0.816066 0.57672819E+01 0.53369884E+02 1.565928 1.500806 -1.259843 2.301144 0.994056 3.628870 10.623105 0.451930 1.464568 -0.670021 -0.011797 0.016884 -0.029574 0.036039 0.005696 0.007056 -0.003446 -0.006605 0.002212 -0.011839 0.005374 0.006465 1.599136 1.420614 -0.027648 0.152110 1.452509 -0.299483 1.924286 -0.000002 11 H 5.174350 8.270498 11.250016 0.126458 0.981084 0.78793909E+01 0.78549222E+02 1.745805 1.730106 -1.493952 2.176445 0.991433 3.941971 11.837835 0.431293 1.424571 -0.677097 0.014259 -0.025532 -0.016742 0.033697 -0.004258 -0.012681 0.001953 -0.009508 0.006806 -0.015416 0.002142 0.013274 1.744803 1.706801 -0.245164 -0.112651 1.918588 0.224261 1.609018 -0.000000 12 H 4.059703 9.372851 11.103804 0.129129 0.943137 0.70242366E+01 0.67847915E+02 1.692228 1.626873 -1.191341 2.323278 0.993913 3.689363 10.804603 0.448775 1.412992 -0.680418 -0.028691 0.010071 -0.017558 0.035113 -0.004081 -0.005869 -0.011587 0.007189 0.007494 -0.015865 0.004165 0.011699 1.722016 1.980892 -0.182740 0.422282 1.457942 -0.171500 1.727216 -0.000001 13 H -0.946763 9.058218 1.166373 0.115634 1.143293 0.92808568E+01 0.94328463E+02 1.800317 1.774726 -1.006843 2.396214 0.997631 3.570593 10.090212 0.473528 1.272641 -0.711646 -0.001688 -0.008825 0.032244 0.033473 -0.001681 0.000406 -0.004829 -0.008976 0.020905 -0.008293 -0.001447 0.009740 1.788163 1.553547 0.035847 -0.053648 1.648495 -0.098565 2.162446 -0.000006 14 H -0.056334 9.816300 0.124612 0.145983 0.883217 0.62126133E+01 0.57036509E+02 1.514532 1.450344 -0.676240 2.581990 0.999924 3.079769 8.234512 0.525447 1.269694 -0.713039 0.028634 0.023641 -0.004773 0.037438 0.004217 -0.003843 0.004273 -0.004813 -0.023763 -0.011030 0.001990 0.009039 1.539193 1.727686 0.372179 -0.044343 1.641486 -0.045062 1.248406 -0.000002 15 H -0.225811 5.745459 15.141249 0.129700 0.894394 0.64062121E+01 0.60429434E+02 1.622145 1.549161 -1.091180 2.375019 0.996098 3.573124 10.318364 0.462206 1.404827 -0.681861 0.026037 -0.001476 -0.023024 0.034788 0.004927 -0.010227 0.003559 -0.002738 -0.013228 -0.014265 0.004816 0.009449 1.648427 1.879905 -0.013354 -0.404827 1.363211 -0.047307 1.702165 0.000000 16 H -2.541049 7.589934 1.214556 0.126239 0.973024 0.72752430E+01 0.70224439E+02 1.666087 1.614024 -0.948962 2.438922 0.997930 3.468732 9.845980 0.472565 1.342777 -0.695694 -0.014808 0.025863 0.020695 0.036282 0.000424 -0.010573 0.006591 -0.006841 -0.007339 -0.014270 0.002792 0.011478 1.667628 1.490980 -0.109403 -0.120347 1.995867 0.241002 1.516038 -0.000001 17 H -2.610830 8.204379 7.204264 0.117606 0.999622 0.75844001E+01 0.74018965E+02 1.704396 1.646865 -0.971685 2.416427 0.997072 3.598935 10.292251 0.468014 1.340991 -0.695505 -0.030840 0.007188 -0.003011 0.031809 -0.007788 0.009233 0.003437 0.004778 0.012394 -0.014232 0.002187 0.012045 1.726645 2.256907 -0.200774 -0.102440 1.552253 0.099147 1.370774 -0.000004 18 H -1.468263 7.283282 7.757543 0.112389 0.968367 0.75708077E+01 0.74686014E+02 1.728290 1.691428 -1.329346 2.243435 0.992551 3.951165 11.784388 0.438140 1.417085 -0.678325 0.009410 -0.021920 0.021259 0.031952 -0.006669 0.001766 0.000199 -0.006316 0.006334 -0.008673 0.002205 0.006468 1.738282 1.563480 -0.108088 0.228779 1.828830 -0.279906 1.822536 -0.000000 19 H 5.600029 6.098851 7.210910 0.114799 1.001246 0.73493155E+01 0.71868870E+02 1.743041 1.651141 -1.521737 2.151350 0.992095 3.964135 11.720238 0.450256 1.391082 -0.682382 -0.009484 0.011985 0.028619 0.032444 0.008200 -0.004903 0.004090 -0.010479 0.024914 -0.015535 0.005279 0.010255 1.786632 1.583535 -0.025219 -0.215246 1.718572 0.431972 2.057790 0.000000 20 H -1.242693 5.993973 3.756651 0.129239 1.040907 0.77965314E+01 0.76935352E+02 1.768343 1.689021 -1.259684 2.294182 0.994007 3.669712 10.697308 0.452357 1.372144 -0.688651 0.022888 0.015519 -0.021116 0.034793 0.011444 -0.006523 0.001479 -0.008208 -0.002351 -0.014587 0.001512 0.013075 1.788505 1.865463 0.190314 -0.424261 1.532701 -0.167473 1.967352 -0.000001 21 H 4.587420 4.083380 6.660953 0.126184 0.887430 0.64064105E+01 0.60979909E+02 1.661264 1.585047 -1.407342 2.220310 0.992663 3.865094 11.547673 0.437556 1.470621 -0.668044 -0.023498 -0.012319 0.021493 0.034145 0.007575 -0.004217 0.001813 0.001661 0.005109 -0.009985 0.002434 0.007551 1.690931 1.783587 0.206044 -0.347875 1.507859 -0.170048 1.781347 -0.000002 22 H 6.634667 3.955703 3.226633 0.137314 0.816065 0.57672747E+01 0.53369803E+02 1.565927 1.500806 -1.259842 2.301145 0.994056 3.628868 10.623099 0.451930 1.464568 -0.670021 0.011797 -0.016884 -0.029574 0.036039 0.005696 -0.007056 0.003446 -0.006605 0.002212 -0.011839 0.005374 0.006465 1.599135 1.420613 -0.027648 -0.152110 1.452508 0.299482 1.924285 -0.000002 23 H 4.149357 3.129223 2.942516 0.126458 0.981084 0.78793927E+01 0.78549241E+02 1.745805 1.730106 -1.493951 2.176445 0.991433 3.941971 11.837833 0.431293 1.424571 -0.677098 -0.014259 0.025532 -0.016742 0.033697 -0.004258 0.012681 -0.001953 -0.009508 0.006806 -0.015416 0.002142 0.013274 1.744802 1.706801 -0.245164 0.112651 1.918588 -0.224261 1.609017 -0.000000 24 H 5.264004 2.026870 2.796304 0.129129 0.943137 0.70242366E+01 0.67847915E+02 1.692228 1.626873 -1.191341 2.323278 0.993913 3.689363 10.804603 0.448775 1.412992 -0.680418 0.028691 -0.010071 -0.017558 0.035113 -0.004081 0.005869 0.011587 0.007189 0.007495 -0.015865 0.004165 0.011699 1.722017 1.980892 -0.182740 -0.422282 1.457941 0.171500 1.727216 -0.000001 25 H 1.390270 2.341503 9.473873 0.115633 1.143292 0.92808531E+01 0.94328423E+02 1.800317 1.774727 -1.006843 2.396214 0.997631 3.570592 10.090211 0.473527 1.272642 -0.711646 0.001688 0.008825 0.032244 0.033473 -0.001681 -0.000406 0.004829 -0.008976 0.020905 -0.008293 -0.001447 0.009740 1.788163 1.553547 0.035847 0.053648 1.648495 0.098565 2.162446 -0.000006 26 H 0.499841 1.583421 8.432112 0.145983 0.883216 0.62126091E+01 0.57036463E+02 1.514532 1.450344 -0.676240 2.581990 0.999924 3.079768 8.234510 0.525446 1.269694 -0.713039 -0.028634 -0.023641 -0.004773 0.037438 0.004217 0.003843 -0.004273 -0.004813 -0.023763 -0.011030 0.001990 0.009039 1.539192 1.727686 0.372179 0.044343 1.641486 0.045062 1.248406 -0.000002 27 H 0.669318 5.654262 6.833749 0.129700 0.894394 0.64062083E+01 0.60429392E+02 1.622145 1.549160 -1.091179 2.375019 0.996098 3.573123 10.318362 0.462206 1.404828 -0.681861 -0.026037 0.001476 -0.023024 0.034788 0.004927 0.010227 -0.003559 -0.002738 -0.013228 -0.014265 0.004816 0.009449 1.648427 1.879905 -0.013354 0.404827 1.363211 0.047307 1.702165 0.000000 28 H 2.984556 3.809787 9.522056 0.126238 0.973025 0.72752458E+01 0.70224475E+02 1.666088 1.614025 -0.948962 2.438922 0.997930 3.468733 9.845984 0.472565 1.342777 -0.695694 0.014808 -0.025863 0.020695 0.036282 0.000424 0.010573 -0.006591 -0.006841 -0.007339 -0.014270 0.002792 0.011478 1.667629 1.490981 -0.109403 0.120347 1.995867 -0.241002 1.516038 -0.000001 29 H 1.829270 8.204379 1.103236 0.117606 0.999622 0.75843993E+01 0.74018955E+02 1.704396 1.646865 -0.971685 2.416427 0.997072 3.598935 10.292251 0.468014 1.340991 -0.695505 -0.030840 0.007188 0.003011 0.031809 -0.007788 -0.009232 -0.003437 0.004778 0.012394 -0.014232 0.002187 0.012045 1.726645 2.256907 -0.200774 0.102439 1.552253 -0.099147 1.370774 -0.000004 30 H 2.971837 7.283282 0.549956 0.112389 0.968367 0.75708085E+01 0.74686022E+02 1.728290 1.691428 -1.329346 2.243435 0.992551 3.951165 11.784387 0.438140 1.417085 -0.678325 0.009410 -0.021920 -0.021259 0.031952 -0.006669 -0.001766 -0.000199 -0.006316 0.006334 -0.008673 0.002205 0.006468 1.738282 1.563480 -0.108088 -0.228779 1.828830 0.279906 1.822536 -0.000000 31 H 1.159929 6.098851 1.096590 0.114799 1.001245 0.73493076E+01 0.71868775E+02 1.743040 1.651141 -1.521737 2.151350 0.992095 3.964133 11.720232 0.450256 1.391083 -0.682382 -0.009484 0.011985 -0.028619 0.032444 0.008200 0.004903 -0.004090 -0.010479 0.024914 -0.015535 0.005279 0.010255 1.786632 1.583534 -0.025219 0.215246 1.718572 -0.431972 2.057789 0.000000 32 H 3.197407 5.993973 4.550848 0.129239 1.040908 0.77965409E+01 0.76935469E+02 1.768344 1.689022 -1.259686 2.294181 0.994007 3.669714 10.697315 0.452357 1.372144 -0.688651 0.022888 0.015519 0.021116 0.034793 0.011444 0.006523 -0.001479 -0.008207 -0.002351 -0.014587 0.001512 0.013075 1.788506 1.865464 0.190314 0.424261 1.532701 0.167473 1.967353 -0.000001 33 H 0.147320 4.083380 1.646546 0.126183 0.887431 0.64064191E+01 0.60980010E+02 1.661265 1.585048 -1.407343 2.220309 0.992663 3.865096 11.547680 0.437556 1.470621 -0.668044 -0.023498 -0.012319 -0.021493 0.034145 0.007575 0.004217 -0.001813 0.001661 0.005109 -0.009985 0.002434 0.007551 1.690933 1.783588 0.206044 0.347876 1.507860 0.170048 1.781349 -0.000002 34 H 2.194567 3.955703 5.080867 0.137314 0.816065 0.57672706E+01 0.53369758E+02 1.565927 1.500806 -1.259841 2.301145 0.994056 3.628867 10.623097 0.451930 1.464569 -0.670021 0.011797 -0.016884 0.029574 0.036039 0.005696 0.007056 -0.003446 -0.006605 0.002212 -0.011839 0.005374 0.006465 1.599135 1.420613 -0.027648 0.152110 1.452508 -0.299482 1.924285 -0.000002 35 H -0.290743 3.129223 5.364983 0.126458 0.981083 0.78793798E+01 0.78549087E+02 1.745804 1.730105 -1.493951 2.176445 0.991433 3.941969 11.837828 0.431293 1.424572 -0.677097 -0.014259 0.025532 0.016742 0.033697 -0.004258 -0.012681 0.001953 -0.009508 0.006806 -0.015416 0.002142 0.013274 1.744802 1.706801 -0.245164 -0.112651 1.918588 0.224261 1.609016 -0.000000 36 H 0.823904 2.026870 5.511195 0.129129 0.943137 0.70242313E+01 0.67847851E+02 1.692227 1.626873 -1.191340 2.323278 0.993913 3.689362 10.804599 0.448775 1.412992 -0.680418 0.028691 -0.010071 0.017558 0.035113 -0.004081 -0.005869 -0.011587 0.007189 0.007494 -0.015865 0.004165 0.011699 1.722016 1.980891 -0.182740 0.422282 1.457941 -0.171500 1.727215 -0.000001 37 H 5.830370 2.341503 15.448627 0.115633 1.143292 0.92808485E+01 0.94328366E+02 1.800317 1.774726 -1.006843 2.396214 0.997631 3.570593 10.090214 0.473528 1.272642 -0.711646 0.001688 0.008825 -0.032244 0.033473 -0.001681 0.000406 -0.004829 -0.008976 0.020905 -0.008293 -0.001447 0.009740 1.788163 1.553547 0.035847 -0.053648 1.648495 -0.098565 2.162445 -0.000006 38 H 4.939941 1.583421 16.490387 0.145984 0.883216 0.62126033E+01 0.57036390E+02 1.514530 1.450342 -0.676240 2.581990 0.999924 3.079766 8.234500 0.525447 1.269693 -0.713040 -0.028634 -0.023641 0.004773 0.037438 0.004217 -0.003843 0.004273 -0.004813 -0.023763 -0.011030 0.001990 0.009039 1.539191 1.727684 0.372178 -0.044343 1.641484 -0.045062 1.248404 -0.000002 39 H 5.109418 5.654262 1.473750 0.129700 0.894396 0.64062243E+01 0.60429578E+02 1.622147 1.549162 -1.091180 2.375018 0.996098 3.573127 10.318375 0.462206 1.404827 -0.681861 -0.026037 0.001476 0.023024 0.034788 0.004927 -0.010227 0.003559 -0.002738 -0.013228 -0.014265 0.004816 0.009449 1.648429 1.879908 -0.013355 -0.404829 1.363212 -0.047307 1.702167 0.000000 40 H 7.424656 3.809787 15.400443 0.126238 0.973027 0.72752664E+01 0.70224721E+02 1.666090 1.614027 -0.948964 2.438921 0.997930 3.468737 9.845998 0.472565 1.342777 -0.695694 0.014808 -0.025863 -0.020695 0.036282 0.000424 -0.010573 0.006591 -0.006841 -0.007339 -0.014270 0.002792 0.011478 1.667631 1.490982 -0.109403 -0.120347 1.995871 0.241003 1.516040 -0.000001 41 H 7.494437 3.195342 9.410736 0.117606 0.999622 0.75844044E+01 0.74019014E+02 1.704396 1.646865 -0.971685 2.416427 0.997072 3.598936 10.292253 0.468014 1.340990 -0.695505 0.030840 -0.007188 0.003011 0.031809 -0.007788 0.009233 0.003437 0.004778 0.012394 -0.014232 0.002187 0.012045 1.726645 2.256907 -0.200774 -0.102439 1.552253 0.099147 1.370774 -0.000004 42 H 6.351870 4.116439 8.857456 0.112389 0.968367 0.75708057E+01 0.74685993E+02 1.728291 1.691428 -1.329346 2.243435 0.992551 3.951165 11.784390 0.438140 1.417086 -0.678325 -0.009410 0.021920 -0.021259 0.031952 -0.006669 0.001766 0.000199 -0.006316 0.006334 -0.008673 0.002205 0.006468 1.738282 1.563480 -0.108088 0.228779 1.828830 -0.279906 1.822536 -0.000000 43 H -0.716422 5.300870 9.404090 0.114799 1.001246 0.73493095E+01 0.71868794E+02 1.743040 1.651141 -1.521736 2.151351 0.992095 3.964133 11.720230 0.450256 1.391082 -0.682383 0.009484 -0.011985 -0.028619 0.032444 0.008200 -0.004903 0.004090 -0.010479 0.024914 -0.015535 0.005279 0.010255 1.786632 1.583534 -0.025219 -0.215246 1.718572 0.431972 2.057789 0.000000 44 H 6.126300 5.405748 12.858348 0.129240 1.040908 0.77965411E+01 0.76935470E+02 1.768343 1.689021 -1.259686 2.294181 0.994007 3.669714 10.697314 0.452358 1.372143 -0.688651 -0.022888 -0.015519 0.021116 0.034793 0.011444 -0.006523 0.001479 -0.008207 -0.002351 -0.014587 0.001512 0.013075 1.788506 1.865463 0.190314 -0.424261 1.532701 -0.167473 1.967352 -0.000001 45 H 0.296187 7.316341 9.954046 0.126184 0.887430 0.64064130E+01 0.60979942E+02 1.661265 1.585047 -1.407342 2.220310 0.992663 3.865094 11.547675 0.437555 1.470621 -0.668043 0.023498 0.012319 -0.021493 0.034145 0.007575 -0.004217 0.001813 0.001660 0.005109 -0.009985 0.002434 0.007551 1.690932 1.783588 0.206044 -0.347876 1.507860 -0.170048 1.781348 -0.000002 46 H -1.751060 7.444018 13.388367 0.137314 0.816065 0.57672745E+01 0.53369801E+02 1.565928 1.500806 -1.259842 2.301145 0.994056 3.628868 10.623099 0.451930 1.464568 -0.670021 -0.011797 0.016884 0.029574 0.036039 0.005696 -0.007056 0.003446 -0.006605 0.002212 -0.011839 0.005374 0.006465 1.599136 1.420613 -0.027648 -0.152110 1.452508 0.299482 1.924285 -0.000002 47 H 0.734250 8.270498 13.672483 0.126458 0.981083 0.78793812E+01 0.78549103E+02 1.745804 1.730105 -1.493951 2.176445 0.991433 3.941969 11.837828 0.431293 1.424571 -0.677097 0.014259 -0.025532 0.016742 0.033697 -0.004258 0.012681 -0.001953 -0.009508 0.006806 -0.015416 0.002142 0.013274 1.744802 1.706801 -0.245164 0.112651 1.918588 -0.224261 1.609016 -0.000000 48 H -0.380397 9.372851 13.818695 0.129129 0.943137 0.70242350E+01 0.67847896E+02 1.692228 1.626873 -1.191341 2.323278 0.993913 3.689363 10.804603 0.448775 1.412992 -0.680418 -0.028691 0.010071 0.017558 0.035113 -0.004081 0.005869 0.011587 0.007189 0.007494 -0.015865 0.004165 0.011699 1.722016 1.980892 -0.182740 -0.422282 1.457941 0.171500 1.727216 -0.000001 49 H 3.493337 9.058218 7.141127 0.115633 1.143292 0.92808473E+01 0.94328346E+02 1.800316 1.774726 -1.006844 2.396214 0.997631 3.570593 10.090212 0.473528 1.272641 -0.711646 -0.001688 -0.008825 -0.032244 0.033473 -0.001681 -0.000406 0.004829 -0.008976 0.020905 -0.008293 -0.001447 0.009740 1.788162 1.553547 0.035847 0.053648 1.648495 0.098565 2.162445 -0.000006 50 H 4.383766 9.816300 8.182887 0.145985 0.883215 0.62125999E+01 0.57036350E+02 1.514530 1.450342 -0.676240 2.581990 0.999924 3.079765 8.234497 0.525447 1.269693 -0.713040 0.028634 0.023641 0.004773 0.037438 0.004217 0.003843 -0.004273 -0.004813 -0.023763 -0.011030 0.001990 0.009039 1.539190 1.727683 0.372178 0.044343 1.641484 0.045062 1.248404 -0.000002 51 H 4.214289 5.745459 9.781250 0.129700 0.894396 0.64062251E+01 0.60429586E+02 1.622147 1.549162 -1.091180 2.375018 0.996098 3.573127 10.318374 0.462206 1.404826 -0.681861 0.026037 -0.001476 0.023024 0.034788 0.004927 0.010227 -0.003559 -0.002738 -0.013228 -0.014265 0.004816 0.009449 1.648429 1.879908 -0.013355 0.404829 1.363212 0.047307 1.702167 0.000000 52 H 1.899051 7.589934 7.092943 0.126238 0.973027 0.72752630E+01 0.70224682E+02 1.666090 1.614027 -0.948963 2.438921 0.997930 3.468736 9.845996 0.472564 1.342777 -0.695694 -0.014808 0.025863 -0.020695 0.036282 0.000424 0.010573 -0.006591 -0.006841 -0.007339 -0.014270 0.002792 0.011478 1.667631 1.490982 -0.109403 0.120347 1.995871 -0.241003 1.516040 -0.000001 53 C 1.265331 2.211546 15.676252 0.707096 19.968443 0.22053282E+03 0.44508423E+04 6.953567 5.392170 -0.146449 2.040009 0.999270 21.058217 59.305483 0.613835 0.494408 -1.002251 -0.020146 -0.041585 0.011030 0.047506 -0.086972 0.011416 -0.004650 0.071777 -0.115746 -0.074968 -0.039362 0.114330 7.845763 5.764590 2.959952 -0.513425 9.367773 0.107790 8.404927 0.000001 54 C 2.120085 3.433596 15.407089 -0.162744 29.055526 0.40589765E+03 0.94127087E+04 8.317416 6.699342 -0.065186 1.986379 0.997239 28.601625 82.591322 0.636985 0.414647 -1.061658 -0.004764 0.032169 -0.095869 0.101234 -0.024527 0.001715 -0.015834 0.000053 0.178144 -0.055114 -0.007396 0.062510 9.519585 8.129717 2.543000 -1.396160 11.915586 -3.349447 8.513452 0.000002 55 C 2.588440 5.154954 13.846941 0.246774 29.692425 0.35862145E+03 0.80132955E+04 8.399179 6.393764 0.084565 2.044118 0.999491 25.065554 69.632411 0.641243 0.427473 -1.060121 -0.021446 -0.051328 0.007290 0.056104 0.023644 0.000000 -0.022375 -0.046483 -0.020747 -0.033370 -0.011608 0.044979 9.575800 7.285472 2.684498 0.854051 10.861520 -4.152564 10.580407 0.000000 56 C 3.510668 5.726080 14.720890 -0.234696 34.810893 0.51252082E+03 0.12614818E+05 9.326037 7.623804 -0.052062 1.936480 0.999087 31.839529 95.111907 0.585158 0.425268 -1.053637 0.032828 0.045928 -0.005217 0.056694 -0.001569 -0.004237 -0.017211 -0.029961 0.007801 -0.018519 -0.007738 0.026256 10.056852 8.910091 3.258192 1.473384 11.357897 -2.759492 9.902569 0.000007 57 C 2.290037 5.793338 12.655645 -0.195757 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0.194048 0.052257 -0.005456 -0.144130 -0.137434 0.172791 -0.133493 -0.065083 0.198576 7.831853 5.164504 2.164930 -1.061066 10.092013 -4.308897 8.239043 -0.000009 134 O 0.501529 2.574057 3.612267 -0.296912 36.002233 0.53134449E+03 0.12793653E+05 8.878394 7.278775 -0.217555 2.005479 0.997394 25.532648 68.170760 0.680324 0.373914 -1.122357 0.004544 0.124776 0.171785 0.212367 0.075236 -0.062477 -0.093318 -0.047766 0.230937 -0.117616 -0.054822 0.172438 9.939057 8.406512 3.649987 -2.828628 11.061425 -2.572141 10.349235 0.000004 135 O 7.147711 1.142252 5.913943 -0.673927 43.405612 0.63898801E+03 0.15984353E+05 9.664007 7.761949 0.519843 2.182825 0.998799 29.283125 77.653004 0.692506 0.353574 -1.147226 0.085587 0.032808 0.009600 0.092162 -0.065151 -0.017185 -0.027049 0.025907 0.141841 -0.097082 0.041657 0.055425 10.992668 12.375572 1.478114 -6.403468 6.852570 -1.787377 13.749863 -0.000003 136 O 7.852694 0.511847 3.904525 -0.678174 41.615333 0.65603514E+03 0.16602245E+05 9.532672 7.985161 0.179578 2.066781 0.996719 30.126865 81.682726 0.664041 0.364478 -1.132850 -0.068678 -0.003440 0.040644 0.079878 -0.076620 0.072869 0.024576 -0.077938 0.088783 -0.135165 0.051526 0.083639 10.399652 6.894753 0.138017 -1.311779 9.883179 4.634465 14.421023 -0.000010 137 O 7.312359 1.961892 1.513460 -0.599042 38.185068 0.64600234E+03 0.16239106E+05 9.010852 7.940705 0.182933 2.106647 0.993355 28.369501 75.949833 0.665676 0.366029 -1.134880 -0.042950 0.030492 0.000993 0.052682 0.088011 -0.017859 0.000260 -0.037956 0.137894 -0.114255 0.042328 0.071927 9.644308 8.154993 -0.502711 1.686573 7.702102 2.594587 13.075829 -0.000000 138 O 7.482427 0.661184 16.394020 -0.760392 55.323414 0.85331485E+03 0.23062484E+05 11.563093 9.129021 -0.101917 1.948113 0.998398 32.441741 90.906851 0.618784 0.366244 -1.131452 -0.074626 0.022913 0.058510 0.097558 0.050041 -0.070471 -0.014061 -0.055650 -0.201731 -0.111340 0.005311 0.106030 13.517187 10.596290 -5.061174 -2.515091 18.703751 6.550710 11.251520 -0.000000 139 O 5.303503 3.441576 0.360545 -0.195649 26.817259 0.37732596E+03 0.82893832E+04 7.139261 6.015879 0.326860 2.230726 0.998712 22.761871 56.905512 0.775154 0.359677 -1.140233 0.154791 -0.064295 -0.098021 0.194171 0.040146 -0.035169 0.062347 -0.251638 -0.303151 -0.142833 -0.050746 0.193578 7.742164 6.282084 0.899455 -0.453190 11.992541 0.242342 4.951867 0.000003 140 O 5.338356 1.472844 10.192804 -0.662830 40.106799 0.62268740E+03 0.15541179E+05 9.324344 7.769883 0.290683 2.116726 0.996446 29.449994 79.080161 0.674997 0.363572 -1.134500 0.065996 0.045208 0.005611 0.080191 -0.056632 -0.028000 -0.055929 0.031334 -0.030270 -0.097399 0.030645 0.066754 10.293185 7.082146 2.934751 -1.506027 13.443511 -4.590165 10.353897 -0.000013 141 O 5.474641 2.054230 8.021556 -0.662227 43.724392 0.74129121E+03 0.19321155E+05 9.895499 8.570978 -0.072081 2.005537 0.994029 29.776065 81.647010 0.632352 0.371624 -1.128562 0.025501 0.032285 0.044253 0.060423 -0.070152 -0.000224 0.000923 0.089554 0.015577 -0.085826 0.005192 0.080633 10.613592 7.621685 0.947908 1.870136 8.887697 1.900278 15.331394 0.000003 142 O 6.364841 3.970523 10.816697 -0.192550 25.501792 0.32311100E+03 0.68254629E+04 6.891553 5.503987 0.452562 2.266235 0.999486 22.466313 55.000264 0.824691 0.351588 -1.147222 0.104697 0.043039 -0.157610 0.194048 0.052257 0.005456 0.144131 -0.137435 0.172791 -0.133493 -0.065083 0.198576 7.831856 5.164506 2.164931 1.061066 10.092017 4.308900 8.239046 -0.000009 143 O -0.058022 8.825664 11.919767 -0.296912 36.002237 0.53134455E+03 0.12793655E+05 8.878395 7.278776 -0.217556 2.005479 0.997394 25.532649 68.170765 0.680324 0.373914 -1.122357 -0.004544 -0.124776 0.171785 0.212367 0.075236 0.062477 0.093318 -0.047766 0.230937 -0.117616 -0.054822 0.172438 9.939058 8.406513 3.649987 2.828628 11.061426 2.572141 10.349236 0.000004 144 O 2.175996 10.257469 14.221443 -0.673927 43.405630 0.63898835E+03 0.15984364E+05 9.664009 7.761951 0.519842 2.182825 0.998799 29.283132 77.653030 0.692506 0.353574 -1.147226 -0.085588 -0.032809 0.009600 0.092162 -0.065151 0.017185 0.027049 0.025907 0.141841 -0.097082 0.041657 0.055425 10.992671 12.375576 1.478114 6.403470 6.852572 1.787378 13.749867 -0.000003 145 O 1.471013 10.887874 12.212025 -0.678174 41.615331 0.65603509E+03 0.16602243E+05 9.532671 7.985161 0.179578 2.066781 0.996719 30.126865 81.682723 0.664041 0.364478 -1.132850 0.068678 0.003440 0.040643 0.079878 -0.076620 -0.072869 -0.024576 -0.077938 0.088783 -0.135165 0.051526 0.083639 10.399651 6.894752 0.138017 1.311779 9.883178 -4.634465 14.421022 -0.000010 146 O 2.011348 9.437829 9.820960 -0.599042 38.185067 0.64600230E+03 0.16239104E+05 9.010852 7.940705 0.182933 2.106647 0.993355 28.369500 75.949831 0.665676 0.366029 -1.134880 0.042950 -0.030492 0.000993 0.052682 0.088011 0.017859 -0.000260 -0.037956 0.137894 -0.114255 0.042328 0.071927 9.644308 8.154993 -0.502711 -1.686573 7.702102 -2.594587 13.075829 -0.000000 147 O 1.841280 10.738537 8.086520 -0.760392 55.323404 0.85331463E+03 0.23062477E+05 11.563091 9.129020 -0.101918 1.948113 0.998398 32.441737 90.906837 0.618784 0.366244 -1.131452 0.074626 -0.022913 0.058510 0.097558 0.050041 0.070471 0.014061 -0.055650 -0.201731 -0.111340 0.005311 0.106030 13.517186 10.596289 -5.061173 2.515091 18.703749 -6.550710 11.251519 -0.000001 148 O 4.020204 7.958145 8.668045 -0.195648 26.817257 0.37732592E+03 0.82893822E+04 7.139260 6.015879 0.326861 2.230726 0.998712 22.761871 56.905510 0.775154 0.359677 -1.140233 -0.154791 0.064295 -0.098021 0.194171 0.040146 0.035169 -0.062347 -0.251638 -0.303151 -0.142833 -0.050746 0.193578 7.742163 6.282083 0.899454 0.453190 11.992539 -0.242342 4.951867 0.000003 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000028 The total net atomic charge of the unit cell is -0.000005 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= 4420 The rms potential error without charges in kcal/mol is= 4.41519 The rms potential error with partial charges in kcal/mol is= 1.65310 The RRMSE value at monopole order= 0.37441 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.63647 The RRMSE value at monopole order with cloud penetration is= 0.37065 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 1.01501 The RRMSE value at dipole order= 0.22989 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.99579 The RRMSE value at dipole order with cloud penetration= 0.22554 ****************************************************** 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.