516 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 9.905500 0.000000 0.000000 }, { 0.000000 27.766000 0.000000 }, { 0.000000 0.000000 28.330000 }] Zn 6.101590 14.231741 17.890395 0.698551 Zn 6.101590 13.534259 24.604605 0.698550 Zn 8.756660 0.348741 24.604605 0.698551 Zn 8.756660 27.417259 17.890395 0.698550 Zn 3.803910 13.534259 10.439605 0.698550 Zn 3.803910 14.231741 3.725395 0.698550 Zn 1.148840 27.417259 3.725395 0.698550 Zn 1.148840 0.348741 10.439605 0.698550 H 3.800740 12.322551 16.604213 0.127315 H 4.066208 11.039762 14.640944 0.141702 H 7.295401 13.208286 15.196212 0.101618 H 2.792360 2.179631 12.519027 0.117745 H 2.495195 4.581390 12.768331 0.137664 H 0.175327 3.212526 9.805013 0.108933 H 2.755710 12.616870 6.218435 0.110819 H 0.649801 13.863564 3.161628 0.111946 H 9.007071 12.661296 4.643287 0.147455 H 6.014620 9.448770 13.754215 0.138362 H 7.200308 8.440864 12.034584 0.122580 H 8.582125 12.031008 10.881553 0.120282 H 7.396437 13.041690 12.601184 0.122282 H 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26.685347 9.384029 -0.107493 C 8.270300 25.227632 0.817037 0.148498 C 8.329139 23.849328 0.986734 -0.142015 C 7.618815 23.244862 2.017379 -0.167435 C 6.849455 24.018978 2.878328 0.195430 C 6.790616 25.397283 2.708631 -0.178927 C 7.501039 26.001748 1.677986 -0.169196 C 4.310874 19.626397 3.221121 0.159389 C 4.355448 20.490475 2.208323 -0.152179 C 4.961665 21.744943 2.394735 -0.160523 C 5.475760 22.101736 3.625107 0.181732 C 5.383639 21.196842 4.684366 -0.163878 C 4.861619 19.928491 4.481239 -0.173594 C 4.626859 25.528893 7.163524 0.167160 C 3.750222 25.012168 6.287844 -0.161022 C 4.285119 24.322738 5.198272 -0.155372 C 5.569863 24.110606 4.992313 0.198842 C 6.383104 24.651210 5.858927 -0.148991 C 6.000752 25.262340 6.995527 -0.157270 C 0.291222 0.359292 22.394015 0.745661 C 0.408107 1.528518 16.047812 -0.018104 C 0.268439 2.240716 14.990536 -0.095253 C 8.412741 1.039559 15.290268 0.103523 C 2.723022 11.175537 12.000305 -0.052879 C 2.874576 9.848878 12.141955 -0.082749 C 4.158329 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5.243972 13.523708 8.229015 0.745661 C 5.360857 12.354482 1.882812 -0.018104 C 5.221189 11.642284 0.825536 -0.095253 C 3.459991 12.843441 1.125268 0.103523 C 7.675772 2.707463 26.165305 -0.052879 C 7.827326 4.034122 26.306955 -0.082749 C 9.111079 3.263060 24.662115 0.100320 C 7.863976 12.785688 19.810886 0.095186 C 9.018958 13.466788 18.134316 -0.027502 C -0.010896 12.802347 18.945971 -0.107493 C 3.317550 11.344632 27.512963 0.148498 C 3.376389 9.966328 27.343266 -0.142015 C 2.666065 9.361862 26.312621 -0.167435 C 1.896705 10.135978 25.451672 0.195430 C 1.837866 11.514283 25.621369 -0.178927 C 2.548289 12.118748 26.652014 -0.169196 C 9.263624 5.743397 25.108879 0.159389 C 9.308198 6.607475 26.121676 -0.152179 C 0.008915 7.861943 25.935265 -0.160523 C 0.523010 8.218736 24.704893 0.181732 C 0.430889 7.313842 23.645634 -0.163878 C 9.814369 6.045491 23.848761 -0.173593 C 9.579609 11.645893 21.166476 0.167160 C 8.702972 11.129168 22.042157 -0.161022 C 9.237869 10.439738 23.131728 -0.155372 C 0.617113 10.227606 23.337687 0.198842 C 1.430354 10.768210 22.471073 -0.148991 C 1.048002 11.379340 21.334473 -0.157270 C 5.243972 14.242292 5.935985 0.745661 C 9.497393 1.528518 1.882812 -0.018104 C 9.637061 2.240716 0.825536 -0.095253 C 1.492759 1.039559 1.125268 0.103523 C 7.182478 11.175537 26.165305 -0.052879 C 7.030924 9.848878 26.306955 -0.082749 C 5.747171 10.619940 24.662115 0.100320 C 6.994274 1.097312 19.810886 0.095186 C 5.839292 0.416212 18.134316 -0.027502 C 4.963646 1.080653 18.945971 -0.107493 C 1.635200 2.538368 27.512963 0.148498 C 1.576361 3.916672 27.343266 -0.142015 C 2.286685 4.521138 26.312621 -0.167435 C 3.056045 3.747022 25.451672 0.195430 C 3.114884 2.368717 25.621369 -0.178927 C 2.404461 1.764252 26.652014 -0.169196 C 5.594626 8.139603 25.108879 0.159389 C 5.550052 7.275525 26.121676 -0.152179 C 4.943835 6.021057 25.935265 -0.160523 C 4.429740 5.664264 24.704893 0.181732 C 4.521861 6.569158 23.645634 -0.163878 C 5.043881 7.837509 23.848761 -0.173594 C 5.278641 2.237107 21.166476 0.167160 C 6.155278 2.753832 22.042157 -0.161022 C 5.620381 3.443262 23.131728 -0.155372 C 4.335637 3.655394 23.337687 0.198842 C 3.522396 3.114790 22.471073 -0.148991 C 3.904748 2.503660 21.334473 -0.157270 C 9.614278 27.406708 5.935985 0.745661 C 9.497393 26.237482 12.282188 -0.018104 C 9.637061 25.525284 13.339464 -0.095253 C 1.492759 26.726441 13.039732 0.103523 C 7.182478 16.590463 16.329695 -0.052879 C 7.030924 17.917122 16.188045 -0.082749 C 5.747171 17.146060 17.832885 0.100320 C 6.994274 26.668688 22.684114 0.095186 C 5.839292 27.349788 24.360684 -0.027502 C 4.963646 26.685347 23.549029 -0.107493 C 1.635200 25.227632 14.982037 0.148498 C 1.576361 23.849328 15.151734 -0.142015 C 2.286685 23.244862 16.182379 -0.167435 C 3.056045 24.018978 17.043328 0.195430 C 3.114884 25.397283 16.873631 -0.178927 C 2.404461 26.001748 15.842986 -0.169196 C 5.594626 19.626397 17.386121 0.159389 C 5.550052 20.490475 16.373323 -0.152179 C 4.943835 21.744943 16.559735 -0.160523 C 4.429740 22.101736 17.790107 0.181732 C 4.521861 21.196842 18.849366 -0.163878 C 5.043881 19.928491 18.646239 -0.173594 C 5.278641 25.528893 21.328524 0.167160 C 6.155278 25.012168 20.452843 -0.161022 C 5.620381 24.322738 19.363272 -0.155372 C 4.335637 24.110606 19.157313 0.198842 C 3.522396 24.651210 20.023927 -0.148991 C 3.904748 25.262340 21.160527 -0.157270 C 9.614278 0.359292 8.229015 0.745661 C 3.747251 13.883000 21.247500 -0.536901 C 1.205499 0.000000 21.247500 -0.536901 C 6.158249 13.883000 7.082500 -0.536901 C 8.700001 0.000000 7.082500 -0.536901 N 5.635239 13.170802 16.254054 -0.277844 N 5.951224 11.944933 14.459065 0.031008 N 8.795985 9.478479 10.285206 -0.193460 N 1.442241 2.241549 10.989490 -0.267185 N 1.155378 4.427844 11.146155 0.004022 N 2.115815 13.476783 4.469057 -0.264286 N 0.776591 12.388912 5.845612 0.045333 N 5.635239 14.595198 26.240946 -0.277844 N 5.951224 15.821067 28.035935 0.031008 N 8.795985 18.287521 3.879793 -0.193460 N 1.442241 25.524451 3.175510 -0.267185 N 1.155378 23.338156 3.018845 0.004022 N 2.115815 14.289217 9.695943 -0.264286 N 0.776591 15.377088 8.319388 0.045333 N 9.223011 27.053802 26.240946 -0.277844 N 8.907026 25.827933 28.035935 0.031008 N 6.062265 23.361479 3.879793 -0.193460 N 3.510509 16.124549 3.175510 -0.267185 N 3.797372 18.310844 3.018845 0.004022 N 2.836935 27.359783 9.695943 -0.264286 N 4.176159 26.271912 8.319388 0.045333 N 9.223011 0.712198 16.254054 -0.277844 N 8.907026 1.938067 14.459065 0.031008 N 6.062265 4.404521 10.285206 -0.193460 N 3.510509 11.641451 10.989490 -0.267185 N 3.797372 9.455156 11.146155 0.004022 N 2.836935 0.406217 4.469057 -0.264286 N 4.176159 1.494088 5.845612 0.045333 N 4.270261 14.595198 12.075946 -0.277844 N 3.954276 15.821067 13.870935 0.031008 N 1.109515 18.287521 18.044793 -0.193460 N 8.463259 25.524451 17.340510 -0.267185 N 8.750122 23.338156 17.183845 0.004022 N 7.789685 14.289217 23.860943 -0.264286 N 9.128909 15.377088 22.484388 0.045333 N 4.270261 13.170802 2.089054 -0.277844 N 3.954276 11.944933 0.294065 0.031008 N 1.109515 9.478479 24.450206 -0.193460 N 8.463259 2.241549 25.154490 -0.267185 N 8.750122 4.427844 25.311155 0.004022 N 7.789685 13.476783 18.634058 -0.264286 N 9.128909 12.388912 20.010612 0.045333 N 0.682489 0.712198 2.089054 -0.277844 N 0.998474 1.938067 0.294065 0.031008 N 3.843235 4.404521 24.450206 -0.193460 N 6.394991 11.641451 25.154490 -0.267185 N 6.108128 9.455156 25.311155 0.004022 N 7.068565 0.406217 18.634058 -0.264286 N 5.729341 1.494088 20.010612 0.045333 N 0.682489 27.053802 12.075946 -0.277844 N 0.998474 25.827933 13.870935 0.031008 N 3.843235 23.361479 18.044793 -0.193460 N 6.394991 16.124549 17.340510 -0.267185 N 6.108128 18.310844 17.183845 0.004022 N 7.068565 27.359783 23.860943 -0.264286 N 5.729341 26.271912 22.484388 0.045333 N 8.380053 18.574066 12.601184 0.805177 N 8.380053 9.191934 1.563816 0.805176 N 6.478197 4.691066 1.563816 0.805176 N 6.478197 23.074934 12.601184 0.805177 N 1.525447 9.191934 15.728816 0.805176 N 1.525447 18.574066 26.766184 0.805176 N 3.427303 23.074934 26.766184 0.805176 N 3.427303 4.691066 15.728816 0.805176 O 5.520830 15.133303 20.230170 -0.698482 O 4.450640 13.790262 19.113968 -0.536547 O 5.520830 12.632697 22.264830 -0.698482 O 4.450640 13.975738 23.381032 -0.536547 O 9.337420 1.250303 22.264830 -0.698482 O 0.502110 27.673262 23.381032 -0.536547 O 9.337420 26.515697 20.230170 -0.698482 O 0.502110 0.092738 19.113968 -0.536547 O 4.384670 12.632697 8.099830 -0.698482 O 5.454860 13.975738 9.216032 -0.536547 O 4.384670 15.133303 6.065170 -0.698482 O 5.454860 13.790262 4.948968 -0.536547 O 0.568080 26.515697 6.065170 -0.698482 O 9.403390 0.092738 4.948968 -0.536547 O 0.568080 1.250303 8.099830 -0.698482 O 9.403390 27.673262 9.216032 -0.536547 O 8.978345 17.630855 13.136054 -0.622278 O 8.478811 18.732887 11.395176 -0.538364 O 7.811180 19.401492 13.281671 -0.509612 O 8.978345 10.135145 1.028946 -0.622278 O 8.478811 9.033113 2.769824 -0.538364 O 7.811180 8.364508 0.883329 -0.509612 O 5.879905 3.747855 1.028946 -0.622278 O 6.379439 4.849887 2.769824 -0.538364 O 7.047070 5.518492 0.883329 -0.509612 O 5.879905 24.018145 13.136054 -0.622278 O 6.379439 22.916113 11.395176 -0.538364 O 7.047070 22.247507 13.281671 -0.509612 O 0.927155 10.135145 15.193946 -0.622278 O 1.426689 9.033113 16.934824 -0.538364 O 2.094320 8.364508 15.048329 -0.509612 O 0.927155 17.630855 27.301054 -0.622278 O 1.426689 18.732887 25.560176 -0.538364 O 2.094320 19.401492 27.446671 -0.509612 O 4.025595 24.018145 27.301054 -0.622278 O 3.526061 22.916113 25.560176 -0.538364 O 2.858430 22.247507 27.446671 -0.509612 O 4.025595 3.747855 15.193946 -0.622278 O 3.526061 4.849887 16.934824 -0.538364 O 2.858430 5.518492 15.048329 -0.509612 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 6.101590 14.231741 17.890395 0.698551 103.648902 0.21180860E+04 0.69314818E+05 17.790226 14.876059 0.641235 2.036356 0.996094 49.184340 134.843696 0.477705 0.391799 -1.153283 -0.056530 -0.011704 0.057998 0.081832 0.010889 -0.085199 -0.018497 0.071333 0.020649 -0.068353 -0.040142 0.108495 21.362088 17.715242 -1.887460 4.117351 21.615550 0.754568 24.755471 0.000002 2 Zn 6.101590 13.534259 24.604605 0.698550 103.648901 0.21180858E+04 0.69314812E+05 17.790226 14.876059 0.641235 2.036356 0.996094 49.184340 134.843696 0.477705 0.391799 -1.153283 -0.056530 0.011704 -0.057998 0.081831 -0.010889 0.085199 -0.018497 0.071332 0.020649 -0.068353 -0.040141 0.108495 21.362088 17.715245 1.887462 -4.117350 21.615550 0.754569 24.755467 0.000002 3 Zn 8.756660 0.348741 24.604605 0.698551 103.648900 0.21180858E+04 0.69314810E+05 17.790226 14.876059 0.641235 2.036356 0.996094 49.184339 134.843695 0.477705 0.391799 -1.153283 0.056530 -0.011704 -0.057998 0.081831 -0.010889 -0.085199 0.018497 0.071332 0.020649 -0.068353 -0.040141 0.108495 21.362088 17.715246 1.887462 4.117350 21.615550 -0.754569 24.755468 0.000002 4 Zn 8.756660 27.417259 17.890395 0.698550 103.648900 0.21180859E+04 0.69314817E+05 17.790226 14.876059 0.641235 2.036356 0.996094 49.184339 134.843695 0.477705 0.391799 -1.153283 0.056530 0.011704 0.057998 0.081832 0.010889 0.085199 0.018497 0.071332 0.020649 -0.068353 -0.040142 0.108495 21.362088 17.715242 -1.887460 -4.117351 21.615551 -0.754568 24.755472 0.000002 5 Zn 3.803910 13.534259 10.439605 0.698550 103.648902 0.21180858E+04 0.69314814E+05 17.790226 14.876059 0.641235 2.036356 0.996094 49.184340 134.843698 0.477705 0.391799 -1.153283 0.056530 0.011704 -0.057998 0.081831 0.010889 -0.085199 -0.018497 0.071333 0.020649 -0.068353 -0.040142 0.108495 21.362088 17.715246 -1.887462 4.117349 21.615551 0.754570 24.755468 0.000002 6 Zn 3.803910 14.231741 3.725395 0.698550 103.648900 0.21180858E+04 0.69314811E+05 17.790226 14.876059 0.641235 2.036356 0.996094 49.184339 134.843696 0.477705 0.391799 -1.153283 0.056530 -0.011704 0.057998 0.081831 -0.010889 0.085199 -0.018497 0.071333 0.020649 -0.068353 -0.040142 0.108495 21.362088 17.715246 1.887462 -4.117350 21.615550 0.754569 24.755468 0.000002 7 Zn 1.148840 27.417259 3.725395 0.698550 103.648899 0.21180857E+04 0.69314810E+05 17.790226 14.876058 0.641235 2.036356 0.996094 49.184339 134.843694 0.477705 0.391799 -1.153283 -0.056530 0.011704 0.057998 0.081831 -0.010889 -0.085199 0.018497 0.071333 0.020649 -0.068353 -0.040142 0.108495 21.362088 17.715245 1.887462 4.117350 21.615550 -0.754568 24.755468 0.000002 8 Zn 1.148840 0.348741 10.439605 0.698550 103.648903 0.21180859E+04 0.69314814E+05 17.790226 14.876059 0.641235 2.036356 0.996094 49.184340 134.843699 0.477705 0.391799 -1.153283 -0.056530 -0.011704 -0.057998 0.081831 0.010889 0.085199 0.018497 0.071333 0.020649 -0.068353 -0.040142 0.108495 21.362088 17.715246 -1.887462 -4.117349 21.615551 -0.754570 24.755468 0.000002 9 H 3.800740 12.322551 16.604213 0.127315 1.081668 0.74579564E+01 0.71778517E+02 1.737313 1.597444 -0.821377 2.506353 0.999589 3.270504 8.997817 0.495985 1.283106 -0.710089 -0.037462 -0.010245 0.026790 0.047181 0.011445 -0.011213 0.009229 0.014915 -0.014414 -0.022174 0.004300 0.017875 1.808258 2.057456 -0.032403 -0.583187 1.415857 0.111544 1.951463 -0.000000 10 H 4.066208 11.039762 14.640944 0.141702 1.027709 0.71288482E+01 0.69005691E+02 1.773011 1.629636 -1.279285 2.291369 0.994690 3.614462 10.542755 0.452947 1.396989 -0.683423 -0.034759 -0.028116 -0.001733 0.044741 0.013473 -0.010480 0.008080 0.017075 -0.011147 -0.022314 0.003005 0.019309 1.842257 1.905197 0.507713 0.309400 1.904241 0.435218 1.717332 -0.000001 11 H 7.295401 13.208286 15.196212 0.101618 1.144290 0.84549040E+01 0.83718686E+02 1.778622 1.681821 -0.816461 2.490416 0.999483 3.419768 9.451426 0.493072 1.254534 -0.716211 0.047886 0.018817 0.000069 0.051451 0.014489 -0.006532 0.013436 0.016781 -0.020082 -0.025330 0.005185 0.020145 1.793887 2.187120 0.349327 0.022380 1.622256 0.128101 1.572285 -0.000000 12 H 2.792360 2.179631 12.519027 0.117745 1.121816 0.80779072E+01 0.79471005E+02 1.788055 1.669310 -0.861607 2.476546 0.999181 3.429661 9.602144 0.481271 1.293618 -0.707232 0.031223 -0.020517 0.029521 0.047616 -0.006955 0.018691 0.001452 -0.015083 -0.011166 -0.024507 0.008172 0.016335 1.852097 1.839643 -0.371436 0.273363 1.950637 -0.356567 1.766012 0.000001 13 H 2.495195 4.581390 12.768331 0.137664 0.994250 0.70674855E+01 0.68551339E+02 1.739426 1.625184 -1.573638 2.133578 0.993106 3.916379 11.593010 0.450592 1.401429 -0.680018 0.022870 0.018612 0.029768 0.041899 -0.003818 0.011349 -0.001068 -0.013290 -0.037567 -0.019357 0.004655 0.014703 1.780089 1.694324 0.295738 0.297849 1.826140 0.324777 1.819803 0.000001 14 H 0.175327 3.212526 9.805013 0.108933 1.077101 0.79242328E+01 0.78221898E+02 1.779708 1.681277 -1.108290 2.352320 0.997043 3.673096 10.579499 0.463855 1.337682 -0.695630 -0.033803 -0.008284 -0.039874 0.052926 -0.000473 0.018500 -0.002185 -0.002599 -0.006168 -0.019757 0.002174 0.017583 1.810099 1.937642 0.024590 0.454613 1.615896 0.140553 1.876758 0.000001 15 H 2.755710 12.616870 6.218435 0.110819 1.254901 0.92201995E+01 0.94245978E+02 1.934779 1.784873 -1.399433 2.207579 0.993822 3.871684 11.237775 0.462464 1.295704 -0.703290 0.040722 -0.009727 0.026778 0.049698 0.003513 -0.002547 -0.012047 0.013610 0.000207 -0.015991 0.003696 0.012295 1.994004 2.356274 -0.033745 0.544464 1.529371 -0.210632 2.096366 0.000001 16 H 0.649801 13.863564 3.161628 0.111946 1.060111 0.73191521E+01 0.69846289E+02 1.685584 1.560059 -0.726164 2.538095 0.999849 3.264417 8.832524 0.514720 1.246960 -0.717906 -0.014386 0.015954 -0.039225 0.044722 0.005529 0.007434 -0.015258 0.029302 0.015616 -0.026759 0.009309 0.017450 1.752572 1.491463 -0.108653 0.163897 1.586668 -0.415430 2.179583 0.000001 17 H 9.007071 12.661296 4.643287 0.147455 0.969599 0.66407050E+01 0.62324704E+02 1.633865 1.522132 -0.852036 2.500251 0.999635 3.207603 8.824761 0.498814 1.308343 -0.703923 -0.042966 -0.007875 -0.017459 0.047042 0.005154 0.010361 -0.016816 0.032421 0.007858 -0.029187 0.007833 0.021353 1.681983 2.236003 0.124579 0.136566 1.341936 -0.048018 1.468009 0.000001 18 H 6.014620 9.448770 13.754215 0.138362 1.016843 0.75461892E+01 0.72352827E+02 1.630780 1.579796 -0.766978 2.536958 0.999779 3.128896 8.405039 0.515078 1.240239 -0.720985 -0.018355 -0.028628 0.026505 0.043116 0.003456 -0.009825 -0.006032 -0.015891 0.001222 -0.014595 0.000344 0.014251 1.630705 1.627445 0.207631 -0.296305 1.643875 -0.108387 1.620796 -0.000005 19 H 7.200308 8.440864 12.034584 0.122580 1.020540 0.74031715E+01 0.71845783E+02 1.717236 1.622413 -1.231650 2.302691 0.994555 3.615614 10.325520 0.473354 1.333327 -0.696202 -0.002300 -0.037750 0.000851 0.037830 0.003632 -0.007616 -0.002646 -0.027679 0.011941 -0.018642 0.004744 0.013898 1.786094 1.579652 0.013392 -0.076693 2.401880 0.195202 1.376751 -0.000001 20 H 8.582125 12.031008 10.881553 0.120282 0.963052 0.68623546E+01 0.65504014E+02 1.667610 1.573838 -1.095862 2.359858 0.997102 3.592445 10.255270 0.474060 1.353563 -0.691914 0.015345 0.022394 -0.018262 0.032718 0.001281 -0.008358 -0.000025 -0.022144 -0.015229 -0.015373 0.001672 0.013701 1.725598 1.712226 0.245977 -0.434336 1.669886 -0.244323 1.794682 0.000001 21 H 7.396437 13.041690 12.601184 0.122282 1.068300 0.78382731E+01 0.76592733E+02 1.732945 1.643219 -0.977330 2.419654 0.998129 3.440403 9.623277 0.485218 1.291820 -0.706945 0.006068 0.035978 -0.001914 0.036536 0.006665 -0.010089 -0.003395 -0.015288 -0.005007 -0.015121 0.000723 0.014399 1.774795 1.469290 -0.097753 -0.116129 2.300361 0.214553 1.554735 0.000000 22 H 0.963805 6.383403 12.782496 0.151505 0.927512 0.66801804E+01 0.63322202E+02 1.638599 1.565682 -1.051316 2.413229 0.997450 3.347929 9.516439 0.469557 1.376100 -0.689231 0.015258 -0.004492 0.037431 0.040670 -0.006389 0.003588 0.001578 -0.004693 0.025682 -0.011814 0.002446 0.009368 1.659588 1.533861 -0.125175 0.293145 1.624018 -0.172906 1.820885 -0.000000 23 H 9.842105 8.457524 12.482198 0.136996 0.991969 0.73605970E+01 0.71422797E+02 1.700586 1.632091 -1.159682 2.349360 0.995871 3.518755 10.091126 0.465131 1.357085 -0.692231 0.000192 0.022216 0.035535 0.041909 -0.004487 0.000504 0.000604 -0.016760 0.026113 -0.013876 0.005095 0.008781 1.730642 1.533712 -0.102484 0.011474 1.900219 0.381238 1.757995 -0.000001 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1.396669 0.137664 0.994250 0.70674865E+01 0.68551348E+02 1.739426 1.625184 -1.573638 2.133578 0.993106 3.916379 11.593009 0.450592 1.401429 -0.680018 0.022870 -0.018612 -0.029768 0.041899 0.003818 -0.011349 -0.001068 -0.013290 -0.037567 -0.019357 0.004655 0.014703 1.780089 1.694324 -0.295738 -0.297849 1.826140 0.324777 1.819803 0.000001 36 H 0.175327 24.553474 4.359987 0.108933 1.077101 0.79242322E+01 0.78221892E+02 1.779708 1.681278 -1.108290 2.352320 0.997043 3.673096 10.579500 0.463855 1.337682 -0.695630 -0.033803 0.008284 0.039874 0.052926 0.000473 -0.018500 -0.002185 -0.002599 -0.006168 -0.019757 0.002174 0.017583 1.810099 1.937643 -0.024590 -0.454613 1.615896 0.140553 1.876758 0.000001 37 H 2.755710 15.149130 7.946565 0.110819 1.254902 0.92202006E+01 0.94245987E+02 1.934779 1.784873 -1.399433 2.207579 0.993822 3.871684 11.237773 0.462464 1.295703 -0.703290 0.040722 0.009727 -0.026778 0.049698 -0.003513 0.002547 -0.012047 0.013610 0.000207 -0.015991 0.003696 0.012295 1.994003 2.356274 0.033745 -0.544464 1.529371 -0.210632 2.096366 0.000001 38 H 0.649801 13.902436 11.003372 0.111946 1.060111 0.73191512E+01 0.69846274E+02 1.685583 1.560058 -0.726164 2.538095 0.999849 3.264417 8.832522 0.514720 1.246959 -0.717906 -0.014386 -0.015954 0.039225 0.044722 -0.005529 -0.007434 -0.015258 0.029302 0.015616 -0.026759 0.009309 0.017450 1.752571 1.491463 0.108653 -0.163896 1.586668 -0.415430 2.179583 0.000001 39 H 9.007071 15.104704 9.521713 0.147455 0.969599 0.66407050E+01 0.62324704E+02 1.633865 1.522132 -0.852036 2.500251 0.999635 3.207603 8.824761 0.498814 1.308343 -0.703923 -0.042966 0.007875 0.017459 0.047042 -0.005154 -0.010361 -0.016816 0.032421 0.007858 -0.029187 0.007833 0.021353 1.681983 2.236003 -0.124579 -0.136566 1.341936 -0.048018 1.468009 0.000001 40 H 6.014620 18.317230 0.410785 0.138362 1.016843 0.75461892E+01 0.72352827E+02 1.630780 1.579796 -0.766978 2.536958 0.999779 3.128896 8.405039 0.515078 1.240239 -0.720985 -0.018355 0.028628 -0.026505 0.043116 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0.134383 1.000344 0.73096167E+01 0.69041934E+02 1.564143 1.515202 -0.828833 2.502122 0.999577 3.072182 8.005236 0.550567 1.177816 -0.735503 -0.009548 -0.006416 0.038956 0.040619 0.006891 -0.005685 0.002144 -0.013488 0.045264 -0.018291 0.002095 0.016196 1.566798 1.348539 0.106233 -0.197587 1.563192 -0.227427 1.788663 0.000000 47 H 0.078253 22.354407 5.161726 0.131652 1.020659 0.73300812E+01 0.69374224E+02 1.593505 1.523290 -0.781009 2.521272 0.999762 3.095298 8.108094 0.545167 1.187101 -0.733102 -0.003011 0.023377 0.033699 0.041124 0.005813 -0.007812 0.005131 -0.016995 0.035353 -0.018845 0.003841 0.015004 1.616123 1.332768 0.080254 -0.004431 1.909505 0.339329 1.606095 0.000001 48 H 2.120768 16.540206 6.402580 0.140027 1.078070 0.78008010E+01 0.76488838E+02 1.774357 1.663248 -1.086808 2.384122 0.996717 3.465206 9.857361 0.469722 1.329861 -0.698590 0.039062 -0.000751 0.002694 0.039162 0.004325 0.003036 -0.007003 0.017384 -0.001130 -0.013761 0.003624 0.010137 1.823169 2.390881 -0.186107 0.101163 1.502938 -0.192028 1.575688 0.000001 49 H 1.263942 17.661953 4.569629 0.107351 1.052794 0.77017686E+01 0.75892081E+02 1.785055 1.677294 -1.333631 2.243011 0.992754 3.840208 11.246170 0.453775 1.369807 -0.687820 0.022761 0.010258 -0.021854 0.033179 0.001406 -0.000676 -0.008086 0.017489 0.001781 -0.013672 0.004749 0.008923 1.856494 2.027981 0.210064 -0.472256 1.626000 -0.385312 1.915502 0.000001 50 H 7.563840 17.037218 5.677332 0.116563 1.043828 0.74482334E+01 0.71722413E+02 1.696396 1.592261 -0.810233 2.496761 0.999434 3.375038 9.313624 0.498308 1.276457 -0.710409 -0.032852 -0.003467 -0.005634 0.033512 0.001823 0.000437 -0.005124 0.023036 -0.000672 -0.013536 0.001763 0.011773 1.755539 2.348212 -0.015574 0.220220 1.393071 -0.143093 1.525333 0.000001 51 H 8.237414 16.148706 7.646267 0.130457 1.060430 0.74176330E+01 0.71285463E+02 1.713441 1.589643 -0.831903 2.497146 0.999428 3.281784 9.018792 0.498890 1.277513 -0.710948 -0.028418 0.001916 0.028629 0.040384 -0.005201 -0.006090 -0.006958 0.024779 0.013398 -0.018555 0.004503 0.014052 1.780972 1.876013 0.221425 -0.353212 1.501773 -0.326353 1.965131 0.000001 52 H 3.182637 14.635459 21.482639 0.153422 0.959902 0.70708520E+01 0.68113845E+02 1.687647 1.611470 -1.079253 2.375471 0.997279 3.552986 10.244347 0.461677 1.377222 -0.687783 -0.004524 0.015609 0.007525 0.017909 -0.003210 -0.001364 0.002629 -0.017609 -0.004745 -0.008698 -0.002111 0.010809 1.737297 1.955384 -0.484222 -0.065214 1.812717 0.012283 1.443792 0.000001 53 H 1.152010 26.205551 25.890787 0.127315 1.081668 0.74579563E+01 0.71778516E+02 1.737313 1.597444 -0.821377 2.506353 0.999589 3.270504 8.997817 0.495985 1.283106 -0.710089 0.037462 -0.010245 -0.026790 0.047181 -0.011445 -0.011213 -0.009229 0.014915 -0.014414 -0.022174 0.004300 0.017875 1.808258 2.057456 0.032403 -0.583187 1.415857 -0.111544 1.951463 -0.000000 54 H 0.886542 24.922762 27.854056 0.141702 1.027709 0.71288489E+01 0.69005698E+02 1.773011 1.629636 -1.279285 2.291369 0.994690 3.614462 10.542754 0.452947 1.396989 -0.683423 0.034759 -0.028116 0.001733 0.044741 -0.013473 -0.010480 -0.008080 0.017075 -0.011147 -0.022314 0.003005 0.019309 1.842257 1.905197 -0.507713 0.309400 1.904241 -0.435218 1.717332 -0.000001 55 H 7.562849 27.091286 27.298788 0.101618 1.144289 0.84549012E+01 0.83718655E+02 1.778622 1.681822 -0.816461 2.490416 0.999483 3.419767 9.451425 0.493071 1.254534 -0.716211 -0.047886 0.018817 -0.000069 0.051451 -0.014489 -0.006532 -0.013436 0.016781 -0.020082 -0.025330 0.005185 0.020145 1.793887 2.187121 -0.349327 0.022380 1.622256 -0.128101 1.572285 -0.000000 56 H 2.160390 16.062631 1.645973 0.117745 1.121816 0.80779075E+01 0.79471005E+02 1.788055 1.669309 -0.861607 2.476546 0.999181 3.429661 9.602143 0.481272 1.293618 -0.707232 -0.031223 -0.020517 -0.029521 0.047616 0.006955 0.018691 -0.001452 -0.015083 -0.011166 -0.024507 0.008172 0.016335 1.852097 1.839643 0.371436 0.273363 1.950637 0.356567 1.766011 0.000001 57 H 2.457555 18.464390 1.396669 0.137664 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13.136054 -0.622278 32.153533 0.53917952E+03 0.12956326E+05 7.817334 7.111007 0.684780 2.209922 0.999762 29.385953 76.943907 0.724765 0.351690 -1.146154 0.000156 -0.067284 -0.026070 0.072158 -0.016448 -0.082356 0.109877 -0.017279 -0.291962 -0.175225 0.030375 0.144850 7.816464 7.241835 -2.185870 -0.888437 8.893425 1.418354 7.314133 0.000003 503 O 6.379439 22.916113 11.395176 -0.538364 32.777829 0.49886886E+03 0.11827372E+05 8.162688 6.987303 0.227263 2.087373 0.998443 28.598179 75.842063 0.703947 0.366998 -1.127268 -0.009991 -0.036454 0.062488 0.073030 0.107637 -0.002421 0.039300 0.077904 0.421000 -0.188084 0.040267 0.147817 8.619452 5.455739 -0.056222 1.172418 5.847828 0.119866 14.554788 -0.000007 504 O 7.047070 22.247507 13.281671 -0.509612 31.982611 0.46764633E+03 0.10838969E+05 7.929167 6.698914 0.966531 2.365293 0.998900 26.717328 68.589319 0.734367 0.359851 -1.140188 -0.045177 -0.013783 -0.050871 0.069418 -0.014478 0.058799 -0.102032 -0.025280 -0.174982 -0.134389 0.010243 0.124146 8.470789 6.705891 -2.130866 2.293222 9.517088 -3.174283 9.189389 0.000003 505 O 0.927155 10.135145 15.193946 -0.622278 32.153524 0.53917937E+03 0.12956322E+05 7.817332 7.111007 0.684780 2.209922 0.999762 29.385949 76.943894 0.724765 0.351690 -1.146154 0.000156 -0.067284 0.026070 0.072158 -0.016448 0.082356 -0.109877 -0.017279 -0.291962 -0.175225 0.030375 0.144850 7.816463 7.241834 -2.185870 0.888437 8.893423 -1.418353 7.314131 0.000003 506 O 1.426689 9.033113 16.934824 -0.538364 32.777796 0.49886816E+03 0.11827351E+05 8.162682 6.987298 0.227263 2.087374 0.998443 28.598165 75.842007 0.703948 0.366998 -1.127268 -0.009991 -0.036454 -0.062488 0.073030 0.107637 0.002421 -0.039300 0.077904 0.420999 -0.188084 0.040267 0.147817 8.619445 5.455735 -0.056221 -1.172417 5.847823 -0.119867 14.554778 -0.000008 507 O 2.094320 8.364508 15.048329 -0.509612 31.982588 0.46764582E+03 0.10838954E+05 7.929164 6.698910 0.966531 2.365294 0.998900 26.717321 68.589298 0.734367 0.359851 -1.140188 -0.045177 -0.013783 0.050871 0.069418 -0.014478 -0.058799 0.102032 -0.025280 -0.174982 -0.134389 0.010243 0.124146 8.470786 6.705889 -2.130865 -2.293223 9.517079 3.174281 9.189388 0.000002 508 O 0.927155 17.630855 27.301054 -0.622278 32.153524 0.53917933E+03 0.12956320E+05 7.817331 7.111005 0.684782 2.209923 0.999762 29.385954 76.943900 0.724766 0.351690 -1.146154 0.000156 0.067284 -0.026070 0.072158 0.016448 -0.082356 -0.109877 -0.017279 -0.291964 -0.175226 0.030376 0.144850 7.816462 7.241833 2.185870 -0.888437 8.893422 -1.418353 7.314130 0.000003 509 O 1.426689 18.732887 25.560176 -0.538364 32.777818 0.49886858E+03 0.11827364E+05 8.162685 6.987300 0.227264 2.087374 0.998443 28.598180 75.842052 0.703948 0.366998 -1.127268 -0.009991 0.036454 0.062488 0.073030 -0.107638 -0.002421 -0.039300 0.077903 0.421001 -0.188084 0.040267 0.147817 8.619448 5.455736 0.056221 1.172418 5.847825 -0.119867 14.554783 -0.000008 510 O 2.094320 19.401492 27.446671 -0.509612 31.982595 0.46764591E+03 0.10838957E+05 7.929163 6.698910 0.966532 2.365294 0.998900 26.717329 68.589314 0.734367 0.359851 -1.140188 -0.045177 0.013783 -0.050871 0.069418 0.014478 0.058799 0.102032 -0.025280 -0.174983 -0.134389 0.010243 0.124146 8.470786 6.705889 2.130865 2.293223 9.517080 3.174282 9.189388 0.000002 511 O 4.025595 24.018145 27.301054 -0.622278 32.153520 0.53917927E+03 0.12956318E+05 7.817331 7.111005 0.684781 2.209923 0.999762 29.385951 76.943894 0.724766 0.351690 -1.146154 -0.000156 -0.067284 -0.026070 0.072158 0.016448 0.082356 0.109877 -0.017279 -0.291963 -0.175225 0.030375 0.144850 7.816461 7.241833 2.185869 0.888437 8.893422 1.418354 7.314130 0.000002 512 O 3.526061 22.916113 25.560176 -0.538364 32.777773 0.49886778E+03 0.11827340E+05 8.162677 6.987293 0.227265 2.087374 0.998443 28.598165 75.841991 0.703948 0.366998 -1.127268 0.009991 -0.036454 0.062488 0.073030 -0.107637 0.002421 0.039300 0.077904 0.421000 -0.188084 0.040267 0.147817 8.619439 5.455731 0.056221 -1.172415 5.847820 0.119867 14.554766 -0.000008 513 O 2.858430 22.247507 27.446671 -0.509612 31.982599 0.46764613E+03 0.10838963E+05 7.929165 6.698912 0.966532 2.365294 0.998900 26.717326 68.589308 0.734367 0.359851 -1.140188 0.045177 -0.013783 -0.050871 0.069418 0.014478 -0.058799 -0.102032 -0.025280 -0.174982 -0.134389 0.010243 0.124146 8.470786 6.705889 2.130865 -2.293221 9.517085 -3.174282 9.189385 0.000002 514 O 4.025595 3.747855 15.193946 -0.622278 32.153530 0.53917949E+03 0.12956325E+05 7.817333 7.111007 0.684780 2.209922 0.999762 29.385951 76.943902 0.724765 0.351690 -1.146154 -0.000156 0.067284 0.026070 0.072158 -0.016448 -0.082356 0.109877 -0.017279 -0.291963 -0.175225 0.030375 0.144850 7.816464 7.241835 -2.185871 -0.888437 8.893424 1.418354 7.314132 0.000003 515 O 3.526061 4.849887 16.934824 -0.538364 32.777826 0.49886873E+03 0.11827368E+05 8.162688 6.987302 0.227263 2.087374 0.998443 28.598174 75.842048 0.703947 0.366998 -1.127267 0.009990 0.036454 -0.062488 0.073030 0.107637 -0.002421 0.039300 0.077903 0.421000 -0.188084 0.040267 0.147817 8.619452 5.455738 -0.056221 1.172418 5.847827 0.119867 14.554789 -0.000008 516 O 2.858430 5.518492 15.048329 -0.509612 31.982593 0.46764589E+03 0.10838956E+05 7.929164 6.698911 0.966531 2.365294 0.998900 26.717324 68.589306 0.734367 0.359851 -1.140188 0.045177 0.013783 0.050871 0.069418 -0.014478 0.058799 -0.102032 -0.025280 -0.174982 -0.134389 0.010243 0.124146 8.470786 6.705890 -2.130865 2.293224 9.517080 -3.174282 9.189390 0.000002 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000159 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= 302652 The rms potential error without charges in kcal/mol is= 10.98513 The rms potential error with partial charges in kcal/mol is= 1.87455 The RRMSE value at monopole order= 0.17064 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.87798 The RRMSE value at monopole order with cloud penetration is= 0.17096 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.58021 The RRMSE value at dipole order= 0.05282 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.58314 The RRMSE value at dipole order with cloud penetration= 0.05308 ****************************************************** 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.