108 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 9.856800 0.000000 0.000000 }, { 0.000000 11.307000 0.000000 }, { 0.000000 -0.352409 14.724783 }] Mg 5.693485 8.279051 5.368950 1.345486 Mg 3.801768 8.529718 2.837024 1.328637 Mg 0.765085 8.505245 1.993441 1.345486 Mg 8.730168 8.254577 4.525368 1.328637 Mg 4.163315 2.675540 9.355833 1.345486 Mg 6.055032 2.424873 11.887759 1.328637 Mg 9.091715 2.449346 12.731342 1.345486 Mg 1.126632 2.700014 10.199415 1.328637 Mg 4.928400 -0.176205 7.362392 1.336760 Mg 0.000000 5.653500 0.000000 1.336760 Mg 4.928400 5.477296 7.362392 1.344744 Mg 0.000000 0.000000 0.000000 1.344744 H 4.411904 0.171245 3.569287 0.029479 H 8.663142 10.522466 6.607010 0.028669 H 7.795743 5.472995 6.975130 0.025954 H 7.262490 7.296812 1.920112 0.025345 H 3.431152 8.880874 8.394599 0.021970 H 2.971825 5.790572 4.052260 0.025869 H 9.340304 5.306051 3.793104 0.029479 H 3.734742 6.261829 0.755381 0.028669 H 2.867343 0.004300 0.387262 0.025954 H 2.334090 9.487484 5.442280 0.025345 H 8.359552 7.551012 13.692576 0.021970 H 7.900225 10.993724 3.310131 0.025869 H 5.444896 10.783346 11.155496 0.029479 H 1.193658 0.432125 8.117773 0.028670 H 2.061057 5.481596 7.749653 0.025954 H 2.594310 3.657779 12.804671 0.025345 H 6.425648 2.073717 6.330184 0.021970 H 6.884975 5.164019 10.672523 0.025869 H 0.516496 5.648540 10.931679 0.029479 H 6.122058 4.692762 13.969402 0.028670 H 6.989457 -0.356709 14.337521 0.025954 H 7.522710 1.467107 9.282503 0.025345 H 1.497248 3.403579 1.032207 0.021970 H 1.956575 -0.039133 11.414652 0.025869 C 4.664928 10.990282 4.318484 0.567795 C 7.760357 10.313494 6.527496 0.564572 C 7.619306 6.207920 6.433110 0.568645 C 6.582174 7.595246 2.480537 0.567798 C 3.969826 8.394459 7.812970 0.573527 C 3.584524 6.093088 4.683070 0.562361 C 9.593328 5.794013 3.043907 0.567794 C 2.831957 6.470802 0.834895 0.564572 C 2.690906 10.576376 0.929281 0.568645 C 1.653774 9.189049 4.881855 0.567798 C 8.898226 8.037427 14.274205 0.573527 C 8.512924 10.691207 2.679322 0.562361 C 5.191872 -0.035691 10.406299 0.567795 C 2.096443 0.641097 8.197287 0.564572 C 2.237494 4.746671 8.291673 0.568645 C 3.274626 3.359345 12.244246 0.567798 C 5.886974 2.560132 6.911813 0.573527 C 6.272276 4.861503 10.041713 0.562361 C 0.263472 5.160578 11.680876 0.567794 C 7.024843 4.483789 13.889888 0.564571 C 7.165894 0.378215 13.795502 0.568645 C 8.203026 1.765542 9.842928 0.567797 C 0.958574 2.917164 0.450578 0.573527 C 1.343876 0.263384 12.045461 0.562361 O 4.822439 9.735669 4.166819 -0.691786 O 4.818398 0.309481 5.371306 -0.576004 O 7.442870 9.386059 5.702172 -0.684734 O 6.968363 10.952914 7.226335 -0.569140 O 6.408004 6.618778 6.387464 -0.684668 O 8.577979 6.700506 5.821443 -0.581007 O 6.873541 7.764555 3.711823 -0.687901 O 5.472397 7.792998 1.965906 -0.578325 O 4.688683 9.062725 6.990002 -0.694422 O 3.926358 7.167945 7.904558 -0.576626 O 4.117382 7.237513 4.473389 -0.688522 O 3.808470 5.355915 5.645040 -0.563723 O 9.750839 7.048626 3.195572 -0.691786 O 9.746798 5.167814 1.991085 -0.576004 O 2.514470 7.398237 1.660219 -0.684734 O 2.039963 5.831382 0.136057 -0.569140 O 1.479604 10.165518 0.974928 -0.684668 O 3.649579 10.083790 1.540949 -0.581007 O 1.945141 9.019741 3.650568 -0.687901 O 0.543997 8.991298 5.396486 -0.578325 O 9.617083 7.721570 0.372390 -0.694422 O 8.854758 9.263941 14.182616 -0.576626 O 9.045782 9.546782 2.889002 -0.688522 O 8.736870 0.121380 1.717351 -0.563723 O 5.034361 1.218922 10.557964 -0.691786 O 5.038402 10.645110 9.353477 -0.576004 O 2.413930 1.568532 9.022611 -0.684734 O 2.888437 0.001677 7.498448 -0.569140 O 3.448796 4.335813 8.337319 -0.684668 O 1.278821 4.254085 8.903340 -0.581007 O 2.983259 3.190036 11.012960 -0.687901 O 4.384403 3.161593 12.758877 -0.578325 O 5.168117 1.891866 7.734781 -0.694422 O 5.930442 3.786646 6.820225 -0.576626 O 5.739418 3.717078 10.251394 -0.688523 O 6.048330 5.598676 9.079743 -0.563723 O 0.105961 3.905965 11.529211 -0.691786 O 0.110002 5.786777 12.733698 -0.576004 O 7.342330 3.556354 13.064564 -0.684734 O 7.816837 5.123209 14.588726 -0.569140 O 8.377196 0.789073 13.749855 -0.684668 O 6.207221 0.870801 13.183834 -0.581007 O 7.911659 1.934850 11.074215 -0.687901 O 9.312803 1.963293 9.328297 -0.578325 O 0.239717 3.233021 14.352393 -0.694422 O 1.002042 1.690650 0.542167 -0.576626 O 0.811018 1.407809 11.835781 -0.688522 O 1.119930 10.833211 13.007432 -0.563723 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 Mg 5.693485 8.279051 5.368950 1.345486 23.087982 0.38075843E+03 0.88381072E+04 9.420632 8.590209 -0.915909 1.790385 0.999216 21.011040 64.152966 0.363084 0.726757 -0.907201 0.001733 -0.001847 -0.001156 0.002784 0.004243 0.001795 0.000445 0.009377 0.004068 -0.007008 0.000685 0.006323 10.161479 10.825799 -0.324280 -0.158337 9.539866 -0.118572 10.118771 0.000003 2 Mg 3.801768 8.529718 2.837024 1.328637 25.628184 0.39166347E+03 0.91415385E+04 10.022402 8.673027 -0.866428 1.802329 0.999194 21.176555 64.511355 0.364368 0.720211 -0.910658 0.000945 0.000103 -0.000889 0.001301 0.015274 -0.008002 0.003083 0.001454 0.027221 -0.021802 0.007347 0.014455 11.380020 13.113692 -0.360719 2.036655 9.605568 -0.054822 11.420799 0.000006 3 Mg 0.765085 8.505245 1.993441 1.345486 23.087988 0.38075849E+03 0.88381089E+04 9.420632 8.590209 -0.915909 1.790384 0.999216 21.011042 64.152970 0.363084 0.726757 -0.907201 0.001733 0.001847 0.001156 0.002784 -0.004243 -0.001794 0.000445 0.009377 0.004068 -0.007008 0.000685 0.006323 10.161480 10.825802 0.324280 0.158339 9.539870 -0.118570 10.118769 0.000003 4 Mg 8.730168 8.254577 4.525368 1.328637 25.628178 0.39166344E+03 0.91415375E+04 10.022401 8.673027 -0.866428 1.802329 0.999194 21.176553 64.511349 0.364368 0.720211 -0.910658 0.000945 -0.000103 0.000889 0.001301 -0.015274 0.008002 0.003083 0.001453 0.027221 -0.021802 0.007347 0.014455 11.380018 13.113687 0.360721 -2.036653 9.605567 -0.054823 11.420799 0.000006 5 Mg 4.163315 2.675540 9.355833 1.345486 23.087984 0.38075847E+03 0.88381082E+04 9.420632 8.590209 -0.915909 1.790384 0.999216 21.011041 64.152969 0.363084 0.726757 -0.907201 -0.001733 0.001847 0.001156 0.002784 0.004243 0.001794 0.000445 0.009377 0.004068 -0.007008 0.000685 0.006323 10.161479 10.825800 -0.324280 -0.158337 9.539867 -0.118572 10.118770 0.000003 6 Mg 6.055032 2.424873 11.887759 1.328637 25.628179 0.39166338E+03 0.91415359E+04 10.022401 8.673027 -0.866429 1.802329 0.999194 21.176553 64.511349 0.364368 0.720211 -0.910658 -0.000945 -0.000103 0.000889 0.001301 0.015274 -0.008002 0.003083 0.001453 0.027221 -0.021802 0.007347 0.014455 11.380019 13.113691 -0.360719 2.036654 9.605567 -0.054822 11.420798 0.000006 7 Mg 9.091715 2.449346 12.731342 1.345486 23.087986 0.38075846E+03 0.88381078E+04 9.420632 8.590209 -0.915909 1.790385 0.999216 21.011041 64.152967 0.363084 0.726757 -0.907201 -0.001733 -0.001847 -0.001156 0.002784 -0.004243 -0.001794 0.000445 0.009377 0.004068 -0.007008 0.000685 0.006323 10.161480 10.825801 0.324280 0.158339 9.539869 -0.118570 10.118769 0.000003 8 Mg 1.126632 2.700014 10.199415 1.328637 25.628178 0.39166343E+03 0.91415373E+04 10.022401 8.673027 -0.866428 1.802329 0.999194 21.176553 64.511350 0.364368 0.720211 -0.910658 -0.000945 0.000103 -0.000889 0.001301 -0.015274 0.008002 0.003083 0.001454 0.027221 -0.021802 0.007347 0.014455 11.380018 13.113688 0.360721 -2.036653 9.605567 -0.054823 11.420799 0.000006 9 Mg 4.928400 -0.176205 7.362392 1.336760 24.632690 0.38148651E+03 0.88397309E+04 9.782641 8.580348 -0.831065 1.818686 0.998994 20.869144 63.207986 0.365245 0.723705 -0.910160 0.000000 -0.000000 0.000000 0.000000 0.013647 0.019958 -0.021047 -0.012114 -0.043790 -0.039949 0.014773 0.025176 10.901981 10.048654 -0.235097 -0.515677 11.950850 1.916816 10.706439 0.000003 10 Mg 0.000000 5.653500 0.000000 1.336760 24.632690 0.38148642E+03 0.88397285E+04 9.782641 8.580347 -0.831065 1.818686 0.998994 20.869143 63.207983 0.365245 0.723705 -0.910160 -0.000000 0.000000 0.000000 0.000000 -0.013647 -0.019958 -0.021047 -0.012114 -0.043790 -0.039949 0.014773 0.025176 10.901982 10.048652 0.235099 0.515678 11.950853 1.916817 10.706440 0.000003 11 Mg 4.928400 5.477296 7.362392 1.344744 25.245226 0.37798888E+03 0.87462550E+04 9.982798 8.580579 -0.883421 1.803908 0.999171 20.808785 63.162260 0.362391 0.730442 -0.907253 0.000000 -0.000000 0.000000 0.000000 0.010712 -0.010868 0.029766 0.042561 -0.021555 -0.045923 0.017602 0.028321 11.312002 10.087551 -0.203292 -0.213214 12.860966 -2.519044 10.987488 0.000005 12 Mg 0.000000 0.000000 0.000000 1.344744 25.245221 0.37798887E+03 0.87462548E+04 9.982797 8.580579 -0.883421 1.803908 0.999171 20.808785 63.162261 0.362391 0.730442 -0.907253 0.000000 0.000000 0.000000 0.000000 -0.010712 0.010869 0.029766 0.042561 -0.021555 -0.045923 0.017602 0.028321 11.312000 10.087550 0.203291 0.213212 12.860960 -2.519045 10.987490 0.000005 13 H 4.411904 0.171245 3.569287 0.029479 1.261221 0.91385209E+01 0.90443105E+02 1.750993 1.632566 -0.752961 2.491585 0.999729 3.421931 8.859116 0.565861 1.093697 -0.756125 -0.016955 0.039967 -0.048175 0.064851 -0.005453 0.001044 -0.009081 -0.009993 -0.011341 -0.009601 -0.004135 0.013736 1.786788 1.463077 -0.112056 0.293539 1.675468 -0.385363 2.221820 0.000002 14 H 8.663142 10.522466 6.607010 0.028669 1.268417 0.90358177E+01 0.89819390E+02 1.802033 1.654003 -0.849944 2.444040 0.999169 3.555423 9.444667 0.542709 1.135367 -0.743710 0.058889 0.017467 0.012711 0.062726 0.009436 0.003818 -0.000121 0.003976 -0.004824 -0.009657 -0.001462 0.011119 1.862243 2.631257 0.192888 0.064351 1.481417 0.146337 1.474055 0.000002 15 H 7.795743 5.472995 6.975130 0.025954 1.352873 0.96817094E+01 0.98332945E+02 1.910140 1.733520 -0.959941 2.395108 0.998044 3.705721 10.089681 0.518110 1.163957 -0.735961 0.020724 -0.051121 0.037354 0.066620 -0.010312 0.003883 -0.008221 -0.004547 -0.006368 -0.010442 -0.005539 0.015981 2.001109 1.638270 -0.070921 0.050534 2.344572 -0.743543 2.020486 0.000001 16 H 7.262490 7.296812 1.920112 0.025345 1.194717 0.83308671E+01 0.83140850E+02 1.891207 1.704265 -1.175404 2.298981 0.995105 3.975768 11.455363 0.469425 1.307421 -0.700717 0.043160 -0.020338 -0.040068 0.062305 -0.003849 -0.004800 -0.004967 0.001370 0.004811 -0.009139 0.003057 0.006082 2.005190 2.385210 -0.341914 -0.648453 1.579291 0.313226 2.051070 0.000001 17 H 3.431152 8.880874 8.394599 0.021970 1.399281 0.10294492E+02 0.10565964E+03 1.924110 1.767167 -0.973356 2.387687 0.998006 3.659071 9.857687 0.524590 1.137579 -0.743789 -0.040467 0.025916 0.045568 0.066224 -0.001451 -0.014267 0.001178 0.011494 0.014457 -0.010238 -0.008256 0.018494 1.991415 1.831555 -0.371793 -0.386304 2.198102 0.480664 1.944588 0.000001 18 H 2.971825 5.790572 4.052260 0.025869 1.249078 0.89569469E+01 0.89021369E+02 1.805359 1.664391 -0.699230 2.517505 0.999791 3.522389 9.418558 0.531361 1.159797 -0.738259 -0.042869 -0.026395 -0.037319 0.062667 0.005445 0.005387 0.005904 0.002741 -0.009963 -0.007878 -0.003619 0.011497 1.865988 1.974070 0.219424 0.637099 1.527773 0.164194 2.096120 0.000002 19 H 9.340304 5.306051 3.793104 0.029479 1.261221 0.91385147E+01 0.90443027E+02 1.750992 1.632565 -0.752961 2.491585 0.999729 3.421931 8.859115 0.565861 1.093696 -0.756125 -0.016955 -0.039967 0.048175 0.064851 0.005453 -0.001044 -0.009081 -0.009993 -0.011341 -0.009601 -0.004135 0.013736 1.786788 1.463077 0.112055 -0.293539 1.675467 -0.385362 2.221819 0.000002 20 H 3.734742 6.261829 0.755381 0.028669 1.268417 0.90358240E+01 0.89819461E+02 1.802033 1.654003 -0.849945 2.444040 0.999169 3.555424 9.444668 0.542709 1.135367 -0.743710 0.058889 -0.017467 -0.012711 0.062726 -0.009436 -0.003818 -0.000121 0.003976 -0.004824 -0.009657 -0.001462 0.011119 1.862243 2.631257 -0.192888 -0.064352 1.481417 0.146337 1.474055 0.000002 21 H 2.867343 0.004300 0.387262 0.025954 1.352872 0.96816980E+01 0.98332805E+02 1.910139 1.733519 -0.959941 2.395108 0.998044 3.705721 10.089681 0.518110 1.163958 -0.735961 0.020724 0.051121 -0.037354 0.066620 0.010312 -0.003883 -0.008221 -0.004547 -0.006368 -0.010442 -0.005539 0.015981 2.001108 1.638269 0.070922 -0.050534 2.344571 -0.743543 2.020485 0.000001 22 H 2.334090 9.487484 5.442280 0.025345 1.194717 0.83308693E+01 0.83140878E+02 1.891207 1.704265 -1.175404 2.298981 0.995105 3.975768 11.455363 0.469425 1.307421 -0.700717 0.043160 0.020338 0.040068 0.062305 0.003849 0.004800 -0.004967 0.001370 0.004811 -0.009139 0.003057 0.006082 2.005190 2.385210 0.341914 0.648453 1.579291 0.313226 2.051070 0.000001 23 H 8.359552 7.551012 13.692576 0.021970 1.399281 0.10294489E+02 0.10565961E+03 1.924110 1.767167 -0.973356 2.387688 0.998006 3.659070 9.857685 0.524590 1.137579 -0.743789 -0.040467 -0.025916 -0.045568 0.066224 0.001451 0.014267 0.001178 0.011494 0.014457 -0.010238 -0.008256 0.018494 1.991415 1.831555 0.371793 0.386304 2.198102 0.480664 1.944588 0.000001 24 H 7.900225 10.993724 3.310131 0.025869 1.249079 0.89569481E+01 0.89021385E+02 1.805359 1.664391 -0.699230 2.517505 0.999791 3.522390 9.418561 0.531361 1.159797 -0.738259 -0.042869 0.026395 0.037319 0.062667 -0.005445 -0.005387 0.005904 0.002741 -0.009963 -0.007878 -0.003619 0.011497 1.865988 1.974070 -0.219425 -0.637099 1.527774 0.164194 2.096119 0.000002 25 H 5.444896 10.783346 11.155496 0.029479 1.261221 0.91385234E+01 0.90443141E+02 1.750994 1.632567 -0.752961 2.491585 0.999729 3.421931 8.859118 0.565861 1.093697 -0.756125 0.016955 -0.039967 0.048175 0.064851 -0.005453 0.001044 -0.009081 -0.009993 -0.011341 -0.009601 -0.004135 0.013736 1.786789 1.463078 -0.112056 0.293539 1.675469 -0.385363 2.221821 0.000002 26 H 1.193658 0.432125 8.117773 0.028670 1.268416 0.90358165E+01 0.89819369E+02 1.802032 1.654002 -0.849944 2.444040 0.999169 3.555423 9.444665 0.542709 1.135367 -0.743710 -0.058889 -0.017467 -0.012711 0.062726 0.009436 0.003818 -0.000121 0.003976 -0.004824 -0.009657 -0.001462 0.011119 1.862242 2.631256 0.192888 0.064351 1.481416 0.146337 1.474054 0.000002 27 H 2.061057 5.481596 7.749653 0.025954 1.352873 0.96817094E+01 0.98332945E+02 1.910140 1.733520 -0.959941 2.395108 0.998044 3.705721 10.089681 0.518110 1.163957 -0.735961 -0.020724 0.051121 -0.037354 0.066620 -0.010312 0.003883 -0.008221 -0.004547 -0.006368 -0.010442 -0.005539 0.015981 2.001109 1.638270 -0.070921 0.050534 2.344572 -0.743543 2.020486 0.000001 28 H 2.594310 3.657779 12.804671 0.025345 1.194717 0.83308671E+01 0.83140850E+02 1.891207 1.704265 -1.175404 2.298981 0.995105 3.975768 11.455363 0.469425 1.307421 -0.700717 -0.043160 0.020338 0.040068 0.062305 -0.003849 -0.004800 -0.004967 0.001370 0.004811 -0.009139 0.003057 0.006082 2.005190 2.385210 -0.341914 -0.648453 1.579291 0.313226 2.051070 0.000001 29 H 6.425648 2.073717 6.330184 0.021970 1.399282 0.10294493E+02 0.10565966E+03 1.924110 1.767167 -0.973356 2.387687 0.998006 3.659071 9.857687 0.524590 1.137579 -0.743789 0.040467 -0.025916 -0.045568 0.066224 -0.001451 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0.41180317E+04 6.480607 5.059044 0.233121 2.144057 0.999726 21.882694 60.950339 0.666518 0.462793 -1.019856 -0.041085 -0.014974 -0.046950 0.064160 -0.046308 0.025087 -0.043072 -0.205992 -0.157003 -0.094206 -0.056024 0.150230 7.210735 9.571231 1.004380 -0.372805 4.003245 0.961934 8.057729 0.000002 47 C 8.898226 8.037427 14.274205 0.573527 19.029430 0.20247651E+03 0.39997049E+04 6.512499 5.001387 0.194088 2.127004 0.999804 21.964247 61.178349 0.669291 0.463274 -1.018777 0.045047 0.022664 0.036252 0.062106 -0.002000 -0.087659 0.002770 0.164972 0.096537 -0.098634 -0.040012 0.138646 7.336837 5.041843 -0.163418 1.542414 11.243987 -0.376521 5.724680 0.000002 48 C 8.512924 10.691207 2.679322 0.562361 18.316561 0.19707395E+03 0.38440571E+04 6.224390 4.849522 0.532512 2.242770 0.999597 21.389805 58.075333 0.701691 0.447507 -1.033701 0.043566 -0.032156 -0.034100 0.063991 0.059154 0.075968 0.067275 0.092406 -0.104018 -0.101088 -0.045209 0.146296 6.923104 5.359042 -0.884369 -1.725818 7.606177 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3.509605 9.958088 4.517511 9.515267 0.000000 101 O 8.377196 0.789073 13.749855 -0.684668 44.793789 0.73713874E+03 0.19186115E+05 10.088159 8.484806 -0.277375 1.934728 0.994208 30.072730 82.405086 0.642543 0.366240 -1.132678 -0.097944 -0.024881 0.004534 0.101157 0.025613 -0.025675 0.085757 0.071390 0.021418 -0.113766 0.040307 0.073459 11.123092 15.128523 1.404883 1.223319 10.180655 -2.789905 8.060099 -0.000000 102 O 6.207221 0.870801 13.183834 -0.581007 35.040099 0.48954485E+03 0.11455677E+05 8.410690 6.750330 0.460050 2.198219 0.998600 27.104217 69.491297 0.749875 0.349051 -1.151055 0.040138 -0.043242 0.049701 0.077143 -0.070805 0.041385 0.063090 0.010414 0.108937 -0.123890 0.047420 0.076470 9.547431 11.226323 -2.901048 4.308519 7.858351 -3.412789 9.557618 0.000001 103 O 7.911659 1.934850 11.074215 -0.687901 44.650362 0.73486236E+03 0.19121372E+05 10.054022 8.466031 -0.175561 1.961016 0.996570 30.180904 82.820991 0.643588 0.365751 -1.132506 0.040078 -0.035487 -0.092260 0.106665 -0.032956 -0.034192 -0.009946 -0.165238 0.111102 -0.115700 0.044856 0.070844 11.087217 10.904069 -0.415647 -1.391355 6.352558 1.737303 16.005023 0.000001 104 O 9.312803 1.963293 9.328297 -0.578325 34.521284 0.49378478E+03 0.11593499E+05 8.371050 6.809046 0.450506 2.197821 0.998172 27.172608 70.052310 0.740906 0.352100 -1.147201 -0.074017 -0.009565 0.007906 0.075050 -0.020247 -0.062440 -0.047135 -0.025154 -0.251207 -0.126020 0.056966 0.069054 9.425702 15.821503 1.507784 -2.104797 5.408006 0.165670 7.047596 0.000001 105 O 0.239717 3.233021 14.352393 -0.694422 46.223241 0.78040880E+03 0.20642130E+05 10.383675 8.798216 -0.330475 1.916161 0.994074 30.531491 84.848454 0.622552 0.371962 -1.126216 0.043883 -0.053833 0.067913 0.097138 -0.037598 -0.029401 -0.063650 0.093968 0.060546 -0.108272 0.047049 0.061223 11.475160 8.956977 -2.012929 3.176204 13.926656 -1.042075 11.541845 -0.000000 106 O 1.002042 1.690650 0.542167 -0.576626 37.986082 0.51298042E+03 0.12160464E+05 8.974628 6.965582 0.423066 2.189920 0.997913 27.223344 70.537914 0.728470 0.354687 -1.145019 0.011017 0.078957 0.009765 0.080318 -0.025392 -0.091601 -0.013160 -0.034020 -0.090925 -0.113624 0.034356 0.079268 10.461986 5.998066 0.118884 0.372414 19.400424 -1.470955 5.987468 0.000001 107 O 0.811018 1.407809 11.835781 -0.688522 45.964196 0.77305288E+03 0.20344634E+05 10.228611 8.693539 -0.221088 1.949917 0.994548 30.197046 82.978244 0.634819 0.366619 -1.133329 0.039850 -0.091167 0.037067 0.106176 0.005697 0.078425 0.012855 -0.049440 -0.206135 -0.117560 0.047167 0.070393 11.214045 9.585507 -3.150233 -0.625258 14.939979 -3.341166 9.116648 -0.000000 108 O 1.119930 10.833211 13.007432 -0.563723 33.710787 0.46592798E+03 0.10770798E+05 8.197138 6.582507 0.431098 2.188598 0.998594 26.892245 68.564166 0.759770 0.348735 -1.151132 0.017957 0.026587 -0.066409 0.073752 0.079050 0.060304 -0.043813 0.017744 0.076752 -0.127341 0.049078 0.078263 9.335980 5.968230 1.000078 -2.156405 9.251742 -5.280444 12.787970 0.000002 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000163 The total net atomic charge of the unit cell is 0.000001 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= 31836 The rms potential error without charges in kcal/mol is= 3.09920 The rms potential error with partial charges in kcal/mol is= 0.61874 The RRMSE value at monopole order= 0.19965 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.61324 The RRMSE value at monopole order with cloud penetration is= 0.19787 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.85186 The RRMSE value at dipole order= 0.27486 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.83012 The RRMSE value at dipole order with cloud penetration= 0.26785 ****************************************************** 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.