166 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 7.410600 0.000000 0.000000 }, { -2.505654 16.432060 0.000000 }, { -3.323202 -4.657930 15.671072 }] Cd 0.309530 5.011598 9.841120 0.965258 Cd -1.849779 13.186243 8.487139 1.019429 Cd -0.407233 4.131723 13.810289 0.946248 Cd 1.272214 6.762532 5.829952 0.965258 Cd 3.431523 -1.412113 7.183933 1.019428 Cd 1.988977 7.642407 1.860783 0.946248 H -0.625078 8.157676 9.003031 0.137055 H -0.554673 10.110424 10.460441 0.123009 H 0.951773 6.993816 12.387982 0.117937 H -0.148216 11.364873 12.243809 0.116706 H 3.058096 -3.691619 13.923747 0.109273 H -2.071578 14.243581 0.214694 0.111526 H 1.391674 8.214909 14.161948 0.133381 H -1.331904 1.812478 11.460255 0.137720 H -1.256143 -0.590148 11.748603 0.129388 H 0.291023 1.131539 14.967441 0.118296 H 3.767478 3.848453 0.325958 0.132146 H 4.122162 1.778102 1.259954 0.108559 H -2.872976 11.821747 13.564880 0.108914 H -0.687760 -2.561350 12.619914 0.112204 H -3.375314 5.450564 9.879044 0.135093 H -2.714914 8.060165 12.847145 0.135116 H 2.874585 9.270359 9.499804 0.128803 H 2.299640 10.813988 10.675134 0.109723 H -4.664815 11.830458 11.783079 0.132956 H -3.428436 -0.174227 14.517681 0.133852 H 2.144674 0.773287 11.070045 0.126507 H 3.172045 3.665131 13.674577 0.134118 H 2.131619 -2.730728 11.569952 0.136432 H 1.601980 -1.302458 11.209518 0.114215 H 2.206822 3.616454 6.668041 0.137055 H 2.136417 1.663706 5.210631 0.123009 H 0.629971 4.780314 3.283090 0.117937 H 1.729960 0.409257 3.427263 0.116706 H -1.476352 15.465749 1.747325 0.109273 H 3.653322 -2.469451 15.456378 0.111526 H 0.190070 3.559221 1.509124 0.133381 H 2.913648 9.961652 4.210817 0.137720 H 2.837887 12.364278 3.922469 0.129388 H 1.290721 10.642591 0.703631 0.118296 H -2.185734 7.925677 15.345114 0.132147 H -2.540418 9.996028 14.411118 0.108559 H 4.454720 -0.047617 2.106192 0.108914 H 2.269504 14.335480 3.051158 0.112204 H -2.453542 6.323566 5.792028 0.135093 H 4.296658 3.713965 2.823927 0.135117 H -1.292841 2.503771 6.171268 0.128803 H -0.717896 0.960142 4.995938 0.109723 H 6.246559 -0.056328 3.887993 0.132956 H 5.010180 11.948357 1.153391 0.133853 H -0.562930 11.000843 4.601027 0.126507 H -1.590301 8.108999 1.996495 0.134118 H -0.549875 14.504858 4.101120 0.136433 H -0.020236 13.076588 4.461554 0.114215 C -0.296546 8.170290 9.872775 -0.013307 C -0.264096 9.252230 10.672000 -0.128396 C 0.567610 7.523951 11.726663 0.112410 C 0.603930 9.655369 12.997587 0.179803 C 0.318419 11.007184 12.966245 -0.188844 C 0.716957 11.827905 13.986432 -0.130022 C 1.361446 11.333855 15.117883 0.061729 C 1.594743 9.955969 15.142957 -0.112689 C 1.224082 9.129114 14.110233 -0.163119 C -0.997546 1.368928 12.206198 -0.009533 C -0.962554 0.046975 12.358207 -0.126297 C -0.108344 1.007044 14.136874 0.110921 C -0.170906 -1.478040 14.199558 0.181376 C 0.282187 -1.578264 15.498690 -0.169506 C 3.817385 1.831902 0.382374 -0.114325 C 0.273321 -3.989869 15.363919 0.065035 C -0.189174 -3.847853 14.067921 -0.122674 C -0.392541 -2.616082 13.500629 -0.185758 C -2.071278 5.579676 12.170155 0.570200 C 2.641025 6.964762 8.228880 0.574055 C 3.320801 7.307685 9.507639 0.027988 C -3.439966 6.310543 10.225374 -0.159570 C -2.891809 6.608996 11.460255 0.015542 C -3.038430 7.875998 11.996206 -0.242960 C -3.668784 8.871691 11.261232 0.250544 C 3.253271 8.592685 10.010681 -0.268891 C -4.345360 11.157158 11.162505 -0.152182 C -3.380561 11.799925 10.183063 0.619200 C 1.783748 3.385958 11.457121 0.577033 C -2.885498 2.237403 15.459513 0.572858 C -3.667321 1.808528 14.265377 0.018722 C 3.646060 0.467361 13.934717 -0.250290 C 3.053045 0.067844 12.746850 0.261486 C 2.510121 1.024748 11.888075 -0.267436 C 2.523804 2.359470 12.273584 0.025416 C 3.148967 2.764577 13.442646 -0.160663 C 2.404830 -1.820611 11.377198 -0.183402 C 3.250180 -1.824737 10.125080 0.635916 C 1.878290 3.603840 5.798297 -0.013307 C 1.845840 2.521900 4.999072 -0.128396 C 1.014134 4.250179 3.944409 0.112410 C 0.977814 2.118761 2.673485 0.179803 C 1.263325 0.766946 2.704827 -0.188844 C 0.864787 -0.053775 1.684640 -0.130022 C 0.220298 0.440275 0.553189 0.061729 C -0.012999 1.818161 0.528115 -0.112689 C 0.357662 2.645016 1.560839 -0.163119 C 2.579290 10.405202 3.464874 -0.009533 C 2.544298 11.727155 3.312865 -0.126297 C 1.690088 10.767086 1.534198 0.110921 C 1.752650 13.252170 1.471514 0.181376 C 1.299557 13.352394 0.172382 -0.169506 C -2.235641 9.942228 15.288698 -0.114325 C 1.308423 15.763999 0.307153 0.065035 C 1.770918 15.621983 1.603151 -0.122674 C 1.974285 14.390212 2.170443 -0.185758 C 3.653022 6.194454 3.500917 0.570200 C -1.059281 4.809368 7.442192 0.574055 C -1.739057 4.466445 6.163433 0.027988 C 5.021710 5.463587 5.445698 -0.159570 C 4.473553 5.165134 4.210817 0.015542 C 4.620174 3.898132 3.674866 -0.242960 C 5.250528 2.902439 4.409840 0.250544 C -1.671527 3.181445 5.660391 -0.268891 C 5.927104 0.616972 4.508567 -0.152182 C 4.962305 -0.025795 5.488009 0.619200 C -0.202004 8.388172 4.213951 0.577033 C 4.467242 9.536727 0.211559 0.572858 C 5.249065 9.965602 1.405695 0.018722 C -2.064316 11.306769 1.736355 -0.250290 C -1.471301 11.706286 2.924222 0.261486 C -0.928377 10.749382 3.782997 -0.267436 C -0.942060 9.414660 3.397488 0.025416 C -1.567223 9.009553 2.228426 -0.160663 C -0.823086 13.594741 4.293874 -0.183402 C -1.668436 13.598867 5.545992 0.635916 N 0.229027 7.089215 10.535662 -0.274206 N 0.289398 8.832525 11.873971 0.023029 N -0.466489 1.985413 13.321978 -0.285327 N -0.400836 -0.192340 13.605625 0.018722 N 1.352717 4.684915 5.135410 -0.274206 N 1.292346 2.941605 3.797101 0.023029 N 2.048233 9.788717 2.349094 -0.285326 N 1.982580 11.966470 2.065447 0.018722 O 2.198956 5.813664 8.065901 -0.574250 O 2.485639 7.880313 7.354434 -0.554135 O -1.601754 4.605618 11.527641 -0.578313 O -1.828864 5.782797 13.394065 -0.548770 O -3.742766 10.090807 11.897478 -0.188433 O -2.237816 12.082478 10.548199 -0.543869 O -3.826068 12.071379 9.026537 -0.549804 O 1.312281 4.398094 12.021279 -0.582518 O 1.647643 3.197353 10.217539 -0.542070 O 0.631635 6.092606 0.725571 -0.549256 O -2.383945 3.403859 15.465781 -0.586667 O 3.064256 -1.285497 12.529022 -0.185847 O 4.377433 -1.356695 10.109409 -0.499657 O 2.674279 -2.329277 9.097057 -0.622868 O -0.617212 5.960466 7.605171 -0.574250 O -0.903895 3.893817 8.316638 -0.554135 O 3.183498 7.168512 4.143431 -0.578313 O 3.410608 5.991333 2.277007 -0.548770 O 5.324510 1.683323 3.773594 -0.188433 O 3.819560 -0.308348 5.122873 -0.543869 O 5.407812 -0.297249 6.644535 -0.549804 O 0.269463 7.376036 3.649793 -0.582518 O -0.065899 8.576777 5.453533 -0.542070 O 0.950109 5.681524 14.945501 -0.549256 O 3.965689 8.370271 0.205291 -0.586667 O -1.482512 13.059627 3.142050 -0.185847 O -2.795689 13.130825 5.561663 -0.499657 O -1.092535 14.103407 6.574015 -0.622868 The following XYZ coordinates are in angstroms. Other properties are in atomic units. The sperically averaged electron density of each atom fit to a function of the form exp(a - br) eigen_1, eigen_2 and eigen_3 are the three eigenvalues of traceless quadrupole moment tensor atom number atomic symbol X Y Z net charge C6 coefficient C8 coefficient C10 coefficient fluctuating dipole atomic polarizability isotropic forcefield polarizability a b squared Pearson coefficient wp_QDO m_QDO q_QDO dipole_x dipole_y dipole_z dipole Qxy Qxz Qyz Q(x^2-y^2) Q(3z^2 - R^2) eigen_1 eigen_2 eigen_3 static polarizability alpha(xx) alpha(xy) alpha(xz) alpha(yy) alpha(yz) alpha(zz) atomic spin moment 1 Cd 0.309530 5.011598 9.841120 0.965258 160.526734 0.46049331E+04 0.17697462E+06 22.330541 20.941474 0.873728 1.996446 0.997819 76.587732 204.010964 0.446268 0.357127 -1.220424 -0.003545 -0.087906 -0.032291 0.093716 0.019513 -0.036677 -0.051037 0.109467 0.056669 -0.088475 0.002726 0.085749 24.256221 20.781013 -1.461954 3.539789 20.299541 -1.626683 31.688111 0.000001 2 Cd -1.849779 13.186243 8.487139 1.019429 138.521443 0.34167682E+04 0.12243037E+06 20.382074 18.138684 0.879893 2.010207 0.999535 74.218371 193.772522 0.473375 0.361100 -1.211495 0.039189 0.014988 -0.031585 0.052517 -0.135706 -0.054265 0.098652 -0.167216 -0.284680 -0.132297 -0.111924 0.244222 21.882021 19.954955 5.906539 -4.890446 16.693562 -6.389637 28.997547 -0.000004 3 Cd -0.407233 4.131723 13.810289 0.946248 145.194549 0.41785578E+04 0.15746521E+06 22.085116 21.077829 0.851339 1.985207 0.997849 77.342602 207.131340 0.407654 0.398710 -1.181769 -0.000544 0.077038 0.014261 0.078349 0.009019 -0.029295 -0.026397 0.129375 0.121857 -0.090391 0.014695 0.075697 23.357085 22.195311 -0.696356 2.280518 24.916409 -1.771932 22.959536 -0.000005 4 Cd 1.272214 6.762532 5.829952 0.965258 160.526730 0.46049329E+04 0.17697461E+06 22.330541 20.941473 0.873728 1.996446 0.997819 76.587730 204.010958 0.446268 0.357127 -1.220424 0.003545 0.087906 0.032291 0.093716 0.019513 -0.036677 -0.051037 0.109467 0.056669 -0.088475 0.002726 0.085749 24.256221 20.781013 -1.461954 3.539790 20.299540 -1.626683 31.688111 0.000001 5 Cd 3.431523 -1.412113 7.183933 1.019428 138.521485 0.34167696E+04 0.12243043E+06 20.382078 18.138688 0.879893 2.010206 0.999535 74.218379 193.772557 0.473375 0.361100 -1.211495 -0.039189 -0.014988 0.031585 0.052517 -0.135706 -0.054265 0.098652 -0.167216 -0.284680 -0.132297 -0.111924 0.244222 21.882026 19.954960 5.906540 -4.890447 16.693566 -6.389638 28.997554 -0.000004 6 Cd 1.988977 7.642407 1.860783 0.946248 145.194554 0.41785580E+04 0.15746522E+06 22.085116 21.077830 0.851339 1.985207 0.997849 77.342603 207.131341 0.407654 0.398710 -1.181769 0.000544 -0.077038 -0.014261 0.078349 0.009019 -0.029296 -0.026397 0.129375 0.121857 -0.090391 0.014695 0.075697 23.357085 22.195311 -0.696356 2.280518 24.916409 -1.771932 22.959536 -0.000005 7 H -0.625078 8.157676 9.003031 0.137055 0.981719 0.67822578E+01 0.64082538E+02 1.659099 1.546802 -0.850545 2.500299 0.999455 3.260273 9.042567 0.490021 1.322898 -0.700963 -0.017806 0.001417 -0.047527 0.050773 -0.009263 0.011732 -0.004460 -0.015430 0.032477 -0.020192 0.000878 0.019314 1.719836 1.483824 0.049688 0.310772 1.349043 0.187478 2.326642 0.000000 8 H -0.554673 10.110424 10.460441 0.123009 1.015062 0.73478515E+01 0.71108396E+02 1.701939 1.613946 -1.094870 2.359375 0.997509 3.570777 10.151879 0.476099 1.329378 -0.697374 -0.018130 0.034354 -0.017467 0.042591 -0.004000 0.012542 -0.001737 -0.023726 0.039759 -0.023211 0.004920 0.018291 1.705563 1.555015 -0.289954 0.084386 2.131712 -0.084089 1.429961 0.000001 9 H 0.951773 6.993816 12.387982 0.117937 0.934198 0.66950458E+01 0.63835028E+02 1.665520 1.582324 -1.121208 2.360233 0.996324 3.624687 10.513287 0.458070 1.402390 -0.682361 0.022668 -0.037368 0.035958 0.056597 -0.008429 0.010421 -0.003632 -0.014501 0.017133 -0.017067 0.001364 0.015703 1.685906 1.495858 -0.186494 0.219399 1.783218 -0.300497 1.778643 -0.000001 10 H -0.148216 11.364873 12.243809 0.116706 0.914045 0.66504197E+01 0.63344943E+02 1.643611 1.576082 -1.159678 2.328915 0.995417 3.698007 10.743370 0.459096 1.400683 -0.682123 -0.020971 0.014686 -0.022765 0.034259 -0.001860 0.007840 -0.001100 -0.018009 0.010583 -0.014304 0.005390 0.008914 1.655701 1.598801 -0.148721 0.295682 1.575825 -0.105088 1.792478 0.000001 11 H 3.058096 -3.691619 13.923747 0.109273 0.933227 0.67891703E+01 0.65141968E+02 1.677092 1.600636 -1.253645 2.283981 0.993727 3.804333 11.171471 0.451089 1.415141 -0.678904 -0.007514 0.034303 -0.001937 0.035170 -0.004247 0.008798 0.002906 -0.014044 0.007228 -0.014485 0.006792 0.007693 1.714195 1.434809 -0.130049 0.044440 2.233943 0.035606 1.473834 0.000000 12 H -2.071578 14.243581 0.214694 0.111526 0.898051 0.65191012E+01 0.61773522E+02 1.624710 1.561545 -1.056190 2.381150 0.996038 3.659077 10.596181 0.460828 1.402661 -0.682013 0.015862 -0.016315 0.028345 0.036349 -0.004184 0.008627 -0.000262 -0.018524 0.009892 -0.015568 0.005744 0.009824 1.636880 1.508155 -0.086763 0.296643 1.553843 -0.157531 1.848642 0.000000 13 H 1.391674 8.214909 14.161948 0.133381 0.906945 0.65174038E+01 0.61628196E+02 1.626836 1.555499 -1.089308 2.375914 0.997176 3.525023 10.129904 0.465270 1.392182 -0.684681 0.007917 -0.035605 0.004873 0.036798 -0.004300 0.008606 0.004333 -0.009729 0.000570 -0.013380 0.005825 0.007555 1.653557 1.343886 -0.082909 0.031545 2.154269 0.013720 1.462517 -0.000000 14 H -1.331904 1.812478 11.460255 0.137720 0.951469 0.65961595E+01 0.61676837E+02 1.605274 1.511687 -0.773462 2.539471 0.999755 3.161393 8.623919 0.504209 1.299165 -0.706601 -0.019881 0.021605 -0.042043 0.051280 0.001672 0.015119 -0.002448 -0.016160 0.037461 -0.021400 0.001975 0.019425 1.642825 1.455765 -0.178757 0.233343 1.668396 -0.437261 1.804313 -0.000001 15 H -1.256143 -0.590148 11.748603 0.129388 1.014256 0.73017396E+01 0.70737647E+02 1.718215 1.621943 -1.125784 2.348831 0.997175 3.597719 10.322629 0.467957 1.351064 -0.692726 -0.019934 -0.019954 -0.033615 0.043880 -0.002250 0.011017 -0.000762 -0.030055 0.039294 -0.024894 0.008360 0.016534 1.729836 1.590748 0.188891 0.241803 1.886047 0.355261 1.712714 0.000000 16 H 0.291023 1.131539 14.967441 0.118296 0.945369 0.68483510E+01 0.65501217E+02 1.664277 1.590253 -1.081421 2.381144 0.996713 3.570826 10.287780 0.462450 1.384770 -0.686257 0.024408 0.014822 0.049702 0.057321 0.001348 0.014122 0.002147 -0.012820 0.025486 -0.018146 0.001716 0.016430 1.670125 1.512516 0.070162 0.283801 1.536299 0.121393 1.961559 -0.000001 17 H 3.767478 3.848453 0.325958 0.132146 0.907619 0.65114832E+01 0.61442748E+02 1.616558 1.546217 -1.044154 2.396620 0.997479 3.487686 9.950848 0.471436 1.376869 -0.687867 0.006879 0.028991 0.022564 0.037376 0.001945 0.007665 0.000266 -0.014366 0.003713 -0.012309 0.004847 0.007462 1.638890 1.323064 0.069305 0.074292 1.990867 0.253992 1.602739 0.000000 18 H 4.122162 1.778102 1.259954 0.108559 0.917172 0.66848991E+01 0.63946721E+02 1.662324 1.591530 -1.248836 2.284806 0.993924 3.817692 11.223992 0.450626 1.420909 -0.677652 0.010562 -0.001203 0.032634 0.034322 0.000384 0.004137 0.001587 -0.020641 0.011998 -0.013309 0.004321 0.008988 1.679227 1.453982 -0.031126 0.239176 1.528071 -0.057951 2.055628 -0.000001 19 H -2.872976 11.821747 13.564880 0.108914 0.931317 0.66756177E+01 0.63959481E+02 1.689755 1.597634 -1.305696 2.256049 0.993445 3.888519 11.513901 0.445860 1.433820 -0.674814 -0.007080 -0.027146 -0.017769 0.033207 -0.000560 0.006355 -0.001944 -0.013286 0.010640 -0.011166 0.003455 0.007712 1.737015 1.420006 0.120082 0.123557 2.120568 0.327621 1.670471 -0.000001 20 H -0.687760 -2.561350 12.619914 0.112204 0.944890 0.70004871E+01 0.67429531E+02 1.670121 1.609484 -1.156765 2.329216 0.995093 3.713710 10.791664 0.458256 1.387639 -0.684840 -0.011706 0.000040 -0.030817 0.032966 0.000449 0.010108 -0.000151 -0.016002 0.025220 -0.016346 0.003809 0.012537 1.672299 1.446495 -0.024507 0.212024 1.597823 -0.055862 1.972579 0.000001 21 H -3.375314 5.450564 9.879044 0.135093 0.999745 0.76956483E+01 0.75966963E+02 1.745813 1.698618 -1.325580 2.268808 0.993649 3.692886 10.894601 0.441315 1.405975 -0.682002 0.002500 -0.037422 -0.014823 0.040328 -0.000971 -0.001080 0.005189 -0.027166 0.010155 -0.015355 0.000948 0.014408 1.745792 1.520556 -0.058465 0.040631 2.036427 0.255590 1.680393 0.000000 22 H -2.714914 8.060165 12.847145 0.135116 0.879757 0.63813538E+01 0.60385379E+02 1.630162 1.566198 -1.250231 2.304540 0.994020 3.643072 10.680118 0.449030 1.441490 -0.674690 0.010652 0.005087 0.033230 0.035264 0.000820 0.004797 0.007368 -0.004135 0.030189 -0.008718 -0.005701 0.014418 1.649485 1.468833 0.017777 0.261462 1.473721 0.192858 2.005900 0.000000 23 H 2.874585 9.270359 9.499804 0.128803 1.077256 0.86060729E+01 0.87398939E+02 1.829840 1.789960 -1.493616 2.177771 0.991970 3.916345 11.734929 0.432008 1.396088 -0.682921 -0.010492 0.021856 -0.024842 0.034711 -0.003891 0.006759 -0.005310 -0.018094 -0.001993 -0.012586 -0.000945 0.013531 1.812110 1.587813 -0.187923 0.165393 2.051205 -0.117907 1.797312 0.000001 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0.023029 30.895284 0.35707871E+03 0.78566090E+04 8.241818 6.048784 0.061355 2.103330 0.998642 23.577373 62.016773 0.724488 0.384241 -1.104504 0.010996 -0.011015 0.020164 0.025472 -0.029621 0.051401 0.012767 -0.107253 0.098472 -0.098959 0.044831 0.054128 10.003712 5.696483 0.916538 2.460176 11.527666 5.766264 12.786987 0.000002 137 N 2.048233 9.788717 2.349094 -0.285326 35.121470 0.59809094E+03 0.15019824E+05 9.010636 7.964726 -0.283310 1.916076 0.997530 29.603680 84.087103 0.613201 0.397746 -1.091418 0.028517 0.130052 0.047607 0.141397 -0.011490 0.043216 -0.023256 0.044247 0.220331 -0.063290 -0.032161 0.095451 9.784352 6.867526 0.096487 1.112900 14.592616 -0.574894 7.892913 0.000001 138 N 1.982580 11.966470 2.065447 0.018722 31.814220 0.36069830E+03 0.79528390E+04 8.408207 6.072561 0.057794 2.099895 0.998674 23.652620 62.191630 0.724598 0.383381 -1.105601 0.017698 -0.001400 0.018497 0.025638 0.001832 0.058331 -0.006596 -0.122859 0.073116 -0.100930 0.045149 0.055781 10.466964 5.599784 -1.657491 1.612564 18.045773 -3.907181 7.755334 0.000001 139 O 2.198956 5.813664 8.065901 -0.574250 35.209291 0.60036584E+03 0.14832033E+05 8.563987 7.632828 0.348426 2.158427 0.994634 28.158699 74.965131 0.681295 0.363903 -1.135458 0.014492 0.008265 -0.009467 0.019182 0.019010 -0.030056 0.035391 -0.001553 -0.222971 -0.093572 0.037089 0.056483 9.284341 8.250774 2.977106 1.569112 9.510041 2.394860 10.092208 0.000001 140 O 2.485639 7.880313 7.354434 -0.554135 30.343245 0.48998870E+03 0.11489100E+05 7.598699 6.761743 0.696498 2.273275 0.998504 27.273924 70.404920 0.746524 0.349915 -1.148297 -0.000998 -0.021734 0.008251 0.023268 -0.034788 -0.000998 -0.043165 0.030396 0.106878 -0.069334 0.009136 0.060198 8.171098 5.693177 0.008502 1.777922 6.437090 -1.716231 12.383027 0.000001 141 O -1.601754 4.605618 11.527641 -0.578313 34.282173 0.59701664E+03 0.14728880E+05 8.362271 7.601287 0.362621 2.161496 0.994975 28.222763 75.087054 0.684075 0.362927 -1.136205 -0.026574 -0.004742 0.002628 0.027121 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2.301432 0.995446 26.896045 69.412439 0.726271 0.352143 -1.150281 -0.017706 -0.028385 0.030126 0.045020 0.000023 0.009617 0.034304 0.020897 -0.142531 -0.063728 0.026828 0.036900 8.488543 11.513360 2.263918 1.248833 6.842819 -0.261731 7.109450 0.000001 145 O -3.826068 12.071379 9.026537 -0.549804 29.881361 0.48605456E+03 0.11370278E+05 7.467984 6.727822 0.754532 2.282098 0.998705 27.492064 70.811355 0.749764 0.349217 -1.149237 -0.026590 -0.038744 0.003460 0.047118 -0.022598 0.011679 0.005829 -0.050026 0.145880 -0.059583 0.009359 0.050224 7.683482 6.437964 0.048499 1.050920 5.991333 -2.285339 10.621150 -0.000002 146 O 1.312281 4.398094 12.021279 -0.582518 37.242463 0.64177132E+03 0.16144031E+05 8.909068 7.919240 0.151873 2.091961 0.994271 28.580230 77.128535 0.664441 0.366453 -1.131898 0.026099 -0.003019 -0.009758 0.028026 -0.000820 -0.034473 0.042796 0.003685 -0.162024 -0.081695 0.026494 0.055201 9.572210 8.757354 -3.475790 -1.035012 11.939130 0.259107 8.020145 -0.000000 147 O 1.647643 3.197353 10.217539 -0.542070 29.646388 0.47546454E+03 0.11068498E+05 7.464448 6.662122 0.697403 2.276688 0.998386 27.067049 69.691682 0.751618 0.350057 -1.147817 0.002693 0.017690 0.015865 0.023915 0.039433 0.017634 -0.021387 0.061200 0.132373 -0.077950 0.026218 0.051732 7.882748 5.549949 -0.877528 1.206693 6.234248 -1.428834 11.864047 -0.000001 148 O 0.631635 6.092606 0.725571 -0.549256 32.326185 0.52667376E+03 0.12555258E+05 7.902070 7.038842 0.733867 2.294388 0.997031 27.107842 70.210674 0.728333 0.352770 -1.147696 -0.006832 0.016198 -0.005164 0.018322 -0.042756 -0.012413 -0.031181 0.021809 0.081545 -0.068660 0.024747 0.043913 8.262124 5.940193 -0.052943 1.360633 8.576813 -2.467423 10.269366 -0.000003 149 O -2.383945 3.403859 15.465781 -0.586667 37.700224 0.64936728E+03 0.16367601E+05 8.945578 7.947516 0.197632 2.104983 0.994298 28.642303 77.131985 0.666205 0.364757 -1.134293 -0.025137 -0.007403 0.002149 0.026293 0.026290 -0.018925 0.015689 -0.021609 -0.176632 -0.067639 0.009718 0.057921 9.658329 8.981942 3.722800 0.786607 12.212639 1.007406 7.780405 -0.000004 150 O 3.064256 -1.285497 12.529022 -0.185847 28.430375 0.38162660E+03 0.84258609E+04 7.519098 6.086222 0.316883 2.228676 0.998824 22.839286 57.647859 0.762153 0.363989 -1.134384 -0.090057 0.084889 -0.147144 0.192270 0.053796 0.086235 0.118416 -0.166594 0.088639 -0.141748 -0.059037 0.200784 8.443421 5.299202 1.185942 1.315963 12.242639 3.503572 7.788421 0.000001 151 O 4.377433 -1.356695 10.109409 -0.499657 27.344524 0.43041885E+03 0.97467192E+04 7.007316 6.317313 1.118679 2.427240 0.999150 26.055244 65.572941 0.777919 0.347700 -1.152929 0.005229 0.013209 0.031802 0.034831 0.009413 0.038909 -0.022493 -0.045167 -0.349507 -0.128641 0.044658 0.083983 7.131975 9.986268 1.682843 0.323180 5.363298 0.479335 6.046359 -0.000002 152 O 2.674279 -2.329277 9.097057 -0.622868 41.864404 0.60664603E+03 0.14992233E+05 9.426073 7.521490 0.298491 2.121484 0.998040 28.711965 75.887436 0.708715 0.349706 -1.149411 0.033245 -0.010532 0.044820 0.056789 0.000576 0.043686 0.000271 -0.048292 0.099076 -0.060966 0.007630 0.053336 10.574180 8.688971 2.274264 3.185347 7.072412 2.502511 15.961158 -0.000002 153 O -0.617212 5.960466 7.605171 -0.574250 35.209288 0.60036579E+03 0.14832031E+05 8.563986 7.632827 0.348426 2.158427 0.994634 28.158698 74.965127 0.681295 0.363903 -1.135458 -0.014492 -0.008265 0.009467 0.019182 0.019010 -0.030056 0.035391 -0.001553 -0.222971 -0.093572 0.037089 0.056483 9.284341 8.250774 2.977105 1.569112 9.510041 2.394860 10.092207 0.000001 154 O -0.903895 3.893817 8.316638 -0.554135 30.343240 0.48998860E+03 0.11489097E+05 7.598698 6.761743 0.696498 2.273275 0.998504 27.273921 70.404911 0.746524 0.349915 -1.148297 0.000998 0.021734 -0.008251 0.023268 -0.034788 -0.000998 -0.043165 0.030396 0.106878 -0.069334 0.009136 0.060198 8.171097 5.693177 0.008502 1.777922 6.437089 -1.716231 12.383025 0.000001 155 O 3.183498 7.168512 4.143431 -0.578313 34.282172 0.59701661E+03 0.14728879E+05 8.362271 7.601287 0.362621 2.161496 0.994975 28.222762 75.087051 0.684075 0.362927 -1.136205 0.026574 0.004742 -0.002628 0.027121 0.001940 -0.048046 0.043981 -0.005733 -0.143377 -0.086884 0.025946 0.060938 8.806425 8.375315 -2.866821 -1.119290 10.431062 0.564174 7.612898 -0.000000 156 O 3.410608 5.991333 2.277007 -0.548770 32.755335 0.54219927E+03 0.13030699E+05 8.003355 7.153944 0.619414 2.255223 0.997305 27.285349 71.155805 0.720002 0.353968 -1.145746 0.008246 0.014808 0.018249 0.024905 0.027750 0.021038 -0.012789 0.036257 0.107995 -0.056168 0.010459 0.045709 8.416178 6.532387 -1.029875 1.809448 7.163673 -0.918077 11.552474 -0.000002 157 O 5.324510 1.683323 3.773594 -0.188433 28.610053 0.40757424E+03 0.91570699E+04 7.582473 6.336432 0.158978 2.179936 0.996973 23.052789 58.887452 0.737976 0.369415 -1.129072 0.070758 -0.012764 0.168529 0.183225 -0.092546 0.042625 -0.027006 -0.262338 -0.157670 -0.146087 -0.046882 0.192968 8.377216 5.444302 -1.561551 0.195064 13.395245 1.226813 6.292100 0.000002 158 O 3.819560 -0.308348 5.122873 -0.543869 33.523934 0.54037320E+03 0.12941413E+05 8.098063 7.123461 0.736702 2.301432 0.995446 26.896044 69.412435 0.726271 0.352143 -1.150281 0.017706 0.028385 -0.030126 0.045020 0.000023 0.009617 0.034304 0.020897 -0.142531 -0.063728 0.026828 0.036900 8.488543 11.513360 2.263918 1.248833 6.842819 -0.261731 7.109449 0.000001 159 O 5.407812 -0.297249 6.644535 -0.549804 29.881355 0.48605443E+03 0.11370274E+05 7.467982 6.727820 0.754532 2.282098 0.998705 27.492063 70.811347 0.749765 0.349217 -1.149237 0.026590 0.038744 -0.003460 0.047118 -0.022598 0.011679 0.005829 -0.050026 0.145880 -0.059583 0.009359 0.050224 7.683480 6.437962 0.048499 1.050920 5.991332 -2.285339 10.621147 -0.000002 160 O 0.269463 7.376036 3.649793 -0.582518 37.242463 0.64177131E+03 0.16144031E+05 8.909068 7.919240 0.151873 2.091961 0.994271 28.580230 77.128534 0.664441 0.366453 -1.131898 -0.026099 0.003019 0.009758 0.028026 -0.000820 -0.034473 0.042796 0.003685 -0.162024 -0.081695 0.026494 0.055201 9.572210 8.757354 -3.475790 -1.035012 11.939130 0.259107 8.020145 -0.000000 161 O -0.065899 8.576777 5.453533 -0.542070 29.646387 0.47546452E+03 0.11068497E+05 7.464448 6.662122 0.697403 2.276688 0.998386 27.067049 69.691681 0.751618 0.350057 -1.147817 -0.002693 -0.017690 -0.015865 0.023915 0.039433 0.017634 -0.021387 0.061200 0.132373 -0.077950 0.026218 0.051732 7.882748 5.549949 -0.877528 1.206693 6.234248 -1.428834 11.864046 -0.000001 162 O 0.950109 5.681524 14.945501 -0.549256 32.326187 0.52667378E+03 0.12555259E+05 7.902070 7.038842 0.733867 2.294388 0.997031 27.107843 70.210676 0.728333 0.352770 -1.147696 0.006832 -0.016198 0.005164 0.018322 -0.042756 -0.012413 -0.031181 0.021809 0.081545 -0.068660 0.024747 0.043913 8.262124 5.940193 -0.052943 1.360633 8.576813 -2.467423 10.269366 -0.000003 163 O 3.965689 8.370271 0.205291 -0.586667 37.700225 0.64936731E+03 0.16367602E+05 8.945578 7.947516 0.197632 2.104983 0.994298 28.642304 77.131987 0.666205 0.364757 -1.134293 0.025137 0.007403 -0.002149 0.026293 0.026290 -0.018925 0.015689 -0.021609 -0.176632 -0.067639 0.009718 0.057921 9.658329 8.981942 3.722800 0.786607 12.212639 1.007406 7.780405 -0.000004 164 O -1.482512 13.059627 3.142050 -0.185847 28.430376 0.38162662E+03 0.84258613E+04 7.519097 6.086222 0.316883 2.228676 0.998824 22.839287 57.647860 0.762153 0.363989 -1.134384 0.090057 -0.084889 0.147144 0.192270 0.053796 0.086235 0.118416 -0.166594 0.088639 -0.141748 -0.059037 0.200784 8.443420 5.299202 1.185942 1.315963 12.242638 3.503572 7.788421 0.000001 165 O -2.795689 13.130825 5.561663 -0.499657 27.344527 0.43041891E+03 0.97467210E+04 7.007316 6.317314 1.118679 2.427240 0.999150 26.055245 65.572946 0.777918 0.347700 -1.152929 -0.005229 -0.013209 -0.031802 0.034831 0.009413 0.038909 -0.022493 -0.045167 -0.349507 -0.128641 0.044658 0.083983 7.131976 9.986269 1.682843 0.323181 5.363299 0.479335 6.046359 -0.000002 166 O -1.092535 14.103407 6.574015 -0.622868 41.864406 0.60664606E+03 0.14992234E+05 9.426073 7.521491 0.298491 2.121484 0.998040 28.711965 75.887438 0.708715 0.349707 -1.149411 -0.033245 0.010532 -0.044820 0.056789 0.000576 0.043686 0.000270 -0.048292 0.099076 -0.060966 0.007630 0.053336 10.574181 8.688971 2.274264 3.185348 7.072412 2.502512 15.961159 -0.000002 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000078 The total net atomic charge of the unit cell is -0.000006 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= 4978 The rms potential error without charges in kcal/mol is= 13.22062 The rms potential error with partial charges in kcal/mol is= 1.14911 The RRMSE value at monopole order= 0.08692 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.14322 The RRMSE value at monopole order with cloud penetration is= 0.08647 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.57217 The RRMSE value at dipole order= 0.04328 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.54872 The RRMSE value at dipole order with cloud penetration= 0.04150 ****************************************************** 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.