216 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 9.963800 0.000000 0.000000 }, { 0.000000 18.082000 0.000000 }, { 0.000000 0.000000 18.450000 }] Mg 4.233718 17.023118 15.157229 1.337955 Mg 6.135608 0.636125 13.231787 1.336515 Mg 0.748182 7.982118 12.517772 1.337955 Mg 8.810092 9.677125 14.443213 1.336515 Mg 5.730082 10.099882 15.157229 1.337955 Mg 3.828192 8.404875 13.231787 1.336515 Mg 9.215618 1.058882 12.517772 1.337955 Mg 1.153708 17.445875 14.443213 1.336515 Mg 5.730082 1.058882 3.292771 1.337955 Mg 3.828192 17.445875 5.218214 1.336515 Mg 9.215618 10.099882 5.932228 1.337955 Mg 1.153708 8.404875 4.006786 1.336515 Mg 4.233718 7.982118 3.292771 1.337955 Mg 6.135608 9.677125 5.218214 1.336515 Mg 0.748182 17.023118 5.932228 1.337955 Mg 8.810092 0.636125 4.006786 1.336515 Mg 4.981900 0.000000 0.000000 1.344421 Mg 0.000000 9.041000 9.225000 1.344420 Mg 4.981900 9.041000 0.000000 1.344421 Mg 0.000000 0.000000 9.225000 1.344421 Mg 4.981900 13.561500 15.047636 1.349153 Mg 0.000000 4.520500 12.627364 1.349153 Mg 4.981900 4.520500 3.402365 1.349153 Mg 0.000000 13.561500 5.822635 1.349153 H 2.663324 0.079561 11.776635 0.024407 H 1.278356 17.955426 17.485065 0.016670 H 2.088412 13.825497 15.081030 0.019128 H 6.942776 15.807284 12.641940 0.017204 H 5.365506 2.603808 15.656670 0.028024 H 6.513336 15.644546 17.902035 0.024801 H 2.318576 9.120561 15.898365 0.024407 H 3.703544 8.914426 10.189935 0.016670 H 2.893488 4.784497 12.593970 0.019128 H 8.002924 6.766284 15.033060 0.017204 H 9.580194 11.644808 12.018330 0.028024 H 8.432364 6.603546 9.772965 0.024801 H 7.300476 8.961439 11.776635 0.024407 H 8.685444 9.167574 17.485065 0.016670 H 7.875388 13.297503 15.081030 0.019128 H 3.021024 11.315716 12.641940 0.017204 H 4.598294 6.437192 15.656670 0.028024 H 3.450464 11.478454 17.902035 0.024801 H 7.645224 18.002439 15.898365 0.024408 H 6.260256 0.126574 10.189935 0.016670 H 7.070312 4.256503 12.593970 0.019128 H 1.960876 2.274716 15.033060 0.017204 H 0.383606 15.478192 12.018330 0.028024 H 1.531436 2.437454 9.772965 0.024801 H 7.300476 18.002439 6.673365 0.024407 H 8.685444 0.126574 0.964935 0.016670 H 7.875388 4.256503 3.368970 0.019128 H 3.021024 2.274716 5.808060 0.017204 H 4.598294 15.478192 2.793330 0.028024 H 3.450464 2.437454 0.547965 0.024801 H 7.645224 8.961439 2.551635 0.024407 H 6.260256 9.167574 8.260065 0.016670 H 7.070312 13.297503 5.856030 0.019128 H 1.960876 11.315716 3.416940 0.017204 H 0.383606 6.437192 6.431670 0.028024 H 1.531436 11.478454 8.677035 0.024801 H 2.663324 9.120561 6.673365 0.024407 H 1.278356 8.914426 0.964935 0.016670 H 2.088412 4.784497 3.368970 0.019128 H 6.942776 6.766284 5.808060 0.017204 H 5.365506 11.644808 2.793330 0.028024 H 6.513336 6.603546 0.547965 0.024801 H 2.318576 0.079561 2.551635 0.024407 H 3.703544 17.955426 8.260065 0.016670 H 2.893488 13.825497 5.856030 0.019128 H 8.002924 15.807284 3.416940 0.017204 H 9.580194 2.603808 6.431670 0.028024 H 8.432364 15.644546 8.677035 0.024801 C 3.330898 0.019890 12.422385 0.572910 C 2.183069 17.870441 17.283960 0.579521 C 2.272743 14.731405 14.974020 0.579472 C 6.297122 15.677094 13.298760 0.572787 C 5.175198 1.734064 15.924195 0.571828 C 5.976287 15.621040 17.143740 0.573325 C 1.651002 9.060890 15.252615 0.572910 C 2.798831 8.829441 10.391040 0.579520 C 2.709157 5.690405 12.700980 0.579472 C 8.648578 6.636094 14.376240 0.572787 C 9.770502 10.775064 11.750805 0.571828 C 8.969413 6.580040 10.531260 0.573325 C 6.632902 9.021110 12.422385 0.572909 C 7.780731 9.252559 17.283960 0.579521 C 7.691057 12.391595 14.974020 0.579472 C 3.666678 11.445906 13.298760 0.572787 C 4.788602 7.306936 15.924195 0.571828 C 3.987513 11.501960 17.143740 0.573325 C 8.312798 -0.019890 15.252615 0.572909 C 7.164969 0.211559 10.391040 0.579521 C 7.254643 3.350595 12.700980 0.579472 C 1.315222 2.404906 14.376240 0.572787 C 0.193298 16.347936 11.750805 0.571828 C 0.994387 2.460960 10.531260 0.573325 C 6.632902 -0.019890 6.027615 0.572909 C 7.780731 0.211559 1.166040 0.579521 C 7.691057 3.350595 3.475980 0.579472 C 3.666678 2.404906 5.151240 0.572787 C 4.788602 16.347936 2.525805 0.571828 C 3.987513 2.460960 1.306260 0.573325 C 8.312798 9.021110 3.197385 0.572910 C 7.164969 9.252559 8.058960 0.579521 C 7.254643 12.391595 5.749020 0.579472 C 1.315222 11.445906 4.073760 0.572787 C 0.193298 7.306936 6.699195 0.571828 C 0.994387 11.501960 7.918740 0.573325 C 3.330898 9.060890 6.027615 0.572909 C 2.183069 8.829441 1.166040 0.579521 C 2.272743 5.690405 3.475980 0.579472 C 6.297122 6.636094 5.151240 0.572787 C 5.175198 10.775064 2.525805 0.571828 C 5.976287 6.580040 1.306260 0.573325 C 1.651002 0.019890 3.197385 0.572909 C 2.798831 17.870441 8.058960 0.579521 C 2.709157 14.731405 5.749020 0.579472 C 8.648578 15.677094 4.073760 0.572787 C 9.770502 1.734064 6.699195 0.571828 C 8.969413 15.621040 7.918740 0.573325 O 3.025010 17.547315 13.518869 -0.685879 O 4.439869 0.491830 12.133089 -0.583238 O 3.482348 15.074783 15.065717 -0.685279 O 1.317214 15.461918 14.760000 -0.587225 O 5.119400 0.847684 15.019038 -0.689892 O 5.802917 16.710480 13.812223 -0.680635 O 5.266865 16.650629 16.903521 -0.694553 O 2.473015 17.713489 16.079913 -0.680083 O 6.020128 14.514421 13.568499 -0.574350 O 6.016142 14.597599 16.462381 -0.582226 O 2.950281 17.921070 18.219928 -0.578838 O 4.996846 1.538778 17.122891 -0.579134 O 1.956890 8.506315 14.156131 -0.685879 O 0.542031 9.532830 15.541911 -0.583238 O 1.499552 6.033783 12.609284 -0.685279 O 3.664686 6.420918 12.915000 -0.587225 O 9.826300 9.888684 12.655962 -0.689892 O 9.142783 7.669480 13.862776 -0.680635 O 9.678835 7.609629 10.771479 -0.694553 O 2.508885 8.672489 11.595087 -0.680083 O 8.925572 5.473421 14.106501 -0.574350 O 8.929558 5.556599 11.212619 -0.582226 O 2.031619 8.880070 9.455071 -0.578838 O -0.014946 10.579778 10.552108 -0.579134 O 6.938790 9.575685 13.518869 -0.685879 O 5.523931 8.549170 12.133089 -0.583238 O 6.481452 12.048217 15.065717 -0.685279 O 8.646586 11.661082 14.760000 -0.587225 O 4.844400 8.193316 15.019038 -0.689892 O 4.160883 10.412520 13.812223 -0.680635 O 4.696935 10.472371 16.903521 -0.694553 O 7.490785 9.409511 16.079913 -0.680083 O 3.943672 12.608579 13.568499 -0.574350 O 3.947658 12.525401 16.462381 -0.582226 O 7.013519 9.201930 18.219928 -0.578838 O 4.966954 7.502222 17.122891 -0.579134 O 8.006910 0.534685 14.156131 -0.685879 O 9.421769 17.590170 15.541911 -0.583238 O 8.464248 3.007217 12.609284 -0.685279 O 6.299114 2.620082 12.915000 -0.587225 O 0.137500 17.234316 12.655962 -0.689892 O 0.821017 1.371520 13.862776 -0.680635 O 0.284965 1.431371 10.771479 -0.694553 O 7.454915 0.368511 11.595087 -0.680083 O 1.038228 3.567579 14.106501 -0.574350 O 1.034242 3.484401 11.212619 -0.582226 O 7.932181 0.160930 9.455071 -0.578838 O 0.014946 16.543222 10.552108 -0.579134 O 6.938790 0.534685 4.931131 -0.685879 O 5.523931 17.590170 6.316911 -0.583238 O 6.481452 3.007217 3.384284 -0.685279 O 8.646586 2.620082 3.690000 -0.587225 O 4.844400 17.234316 3.430962 -0.689892 O 4.160883 1.371520 4.637777 -0.680635 O 4.696935 1.431371 1.546479 -0.694553 O 7.490785 0.368511 2.370087 -0.680083 O 3.943672 3.567579 4.881501 -0.574350 O 3.947658 3.484401 1.987618 -0.582226 O 7.013519 0.160930 0.230072 -0.578838 O 4.966954 16.543222 1.327108 -0.579134 O 8.006910 9.575685 4.293869 -0.685879 O 9.421769 8.549170 2.908089 -0.583238 O 8.464248 12.048217 5.840717 -0.685279 O 6.299114 11.661082 5.535000 -0.587225 O 0.137500 8.193316 5.794038 -0.689892 O 0.821017 10.412520 4.587224 -0.680635 O 0.284965 10.472371 7.678521 -0.694553 O 7.454915 9.409511 6.854913 -0.680083 O 1.038228 12.608579 4.343499 -0.574350 O 1.034242 12.525401 7.237381 -0.582226 O 7.932181 9.201930 8.994929 -0.578838 O 0.014946 7.502222 7.897892 -0.579134 O 3.025010 8.506315 4.931131 -0.685879 O 4.439869 9.532830 6.316911 -0.583238 O 3.482348 6.033783 3.384284 -0.685279 O 1.317214 6.420918 3.690000 -0.587225 O 5.119400 9.888684 3.430962 -0.689892 O 5.802917 7.669480 4.637777 -0.680635 O 5.266865 7.609629 1.546479 -0.694553 O 2.473015 8.672489 2.370087 -0.680083 O 6.020128 5.473421 4.881501 -0.574350 O 6.016142 5.556599 1.987618 -0.582226 O 2.950281 8.880070 0.230072 -0.578838 O 4.996846 10.579778 1.327108 -0.579134 O 1.956890 17.547315 4.293869 -0.685879 O 0.542031 0.491830 2.908089 -0.583238 O 1.499552 15.074783 5.840717 -0.685279 O 3.664686 15.461918 5.535000 -0.587225 O 9.826300 0.847684 5.794038 -0.689892 O 9.142783 16.710480 4.587224 -0.680635 O 9.678835 16.650629 7.678521 -0.694553 O 2.508885 17.713489 6.854913 -0.680083 O 8.925572 14.514421 4.343499 -0.574350 O 8.929558 14.597599 7.237381 -0.582226 O 2.031619 17.921070 8.994929 -0.578838 O -0.014946 1.538778 7.897892 -0.579134 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 4.233718 17.023118 15.157229 1.337955 23.232525 0.38994837E+03 0.91042946E+04 9.460507 8.690523 -0.914054 1.787228 0.999222 21.221010 64.953742 0.361203 0.726300 -0.907469 -0.000354 -0.000715 -0.000662 0.001037 -0.002657 -0.003846 -0.000431 0.000893 0.005303 -0.004968 0.000021 0.004948 10.169532 10.875526 0.100586 0.269486 9.744559 -0.431941 9.888512 -0.000001 2 Mg 6.135608 0.636125 13.231787 1.336515 25.808764 0.38671301E+03 0.89941745E+04 10.076067 8.629270 -0.862443 1.807145 0.999069 20.972396 63.703532 0.364706 0.722089 -0.910385 -0.001009 -0.002112 -0.002029 0.003098 -0.018266 -0.000579 -0.002877 -0.001425 0.033273 -0.023991 0.010171 0.013820 11.549099 13.371179 1.782802 -1.789861 10.524428 -1.179261 10.751691 -0.000003 3 Mg 0.748182 7.982118 12.517772 1.337955 23.232530 0.38994840E+03 0.91042953E+04 9.460508 8.690523 -0.914054 1.787228 0.999222 21.221011 64.953744 0.361203 0.726300 -0.907469 0.000354 -0.000715 0.000662 0.001037 0.002657 -0.003846 0.000431 0.000893 0.005303 -0.004968 0.000021 0.004948 10.169533 10.875529 -0.100585 0.269484 9.744559 0.431940 9.888512 -0.000001 4 Mg 8.810092 9.677125 14.443213 1.336515 25.808762 0.38671301E+03 0.89941745E+04 10.076067 8.629270 -0.862443 1.807145 0.999069 20.972396 63.703534 0.364706 0.722089 -0.910385 0.001009 -0.002112 0.002029 0.003098 0.018266 -0.000579 0.002877 -0.001425 0.033273 -0.023991 0.010171 0.013820 11.549099 13.371180 -1.782802 -1.789862 10.524426 1.179262 10.751692 -0.000003 5 Mg 5.730082 10.099882 15.157229 1.337955 23.232528 0.38994843E+03 0.91042960E+04 9.460507 8.690523 -0.914054 1.787228 0.999222 21.221011 64.953743 0.361203 0.726300 -0.907469 0.000354 0.000715 -0.000662 0.001037 -0.002657 0.003846 0.000431 0.000893 0.005303 -0.004968 0.000021 0.004948 10.169532 10.875526 0.100586 -0.269486 9.744559 0.431941 9.888512 -0.000001 6 Mg 3.828192 8.404875 13.231787 1.336515 25.808763 0.38671300E+03 0.89941741E+04 10.076068 8.629270 -0.862443 1.807145 0.999069 20.972396 63.703534 0.364706 0.722089 -0.910385 0.001009 0.002112 -0.002029 0.003098 -0.018266 0.000579 0.002877 -0.001425 0.033273 -0.023991 0.010171 0.013820 11.549100 13.371179 1.782802 1.789861 10.524429 1.179261 10.751691 -0.000003 7 Mg 9.215618 1.058882 12.517772 1.337955 23.232530 0.38994840E+03 0.91042953E+04 9.460508 8.690523 -0.914054 1.787228 0.999222 21.221011 64.953744 0.361203 0.726300 -0.907469 -0.000354 0.000715 0.000662 0.001037 0.002657 0.003846 -0.000431 0.000893 0.005303 -0.004968 0.000021 0.004948 10.169533 10.875529 -0.100585 -0.269484 9.744559 -0.431940 9.888512 -0.000001 8 Mg 1.153708 17.445875 14.443213 1.336515 25.808763 0.38671302E+03 0.89941747E+04 10.076067 8.629270 -0.862443 1.807145 0.999069 20.972396 63.703532 0.364706 0.722089 -0.910385 -0.001009 0.002112 0.002029 0.003098 0.018266 0.000579 -0.002877 -0.001425 0.033273 -0.023991 0.010171 0.013820 11.549099 13.371179 -1.782802 1.789862 10.524426 -1.179262 10.751692 -0.000003 9 Mg 5.730082 1.058882 3.292771 1.337955 23.232528 0.38994842E+03 0.91042959E+04 9.460507 8.690523 -0.914054 1.787228 0.999222 21.221011 64.953745 0.361203 0.726300 -0.907469 0.000354 0.000715 0.000662 0.001037 -0.002657 -0.003846 -0.000431 0.000893 0.005303 -0.004968 0.000021 0.004948 10.169533 10.875527 0.100586 0.269486 9.744559 -0.431940 9.888513 -0.000001 10 Mg 3.828192 17.445875 5.218214 1.336515 25.808767 0.38671305E+03 0.89941756E+04 10.076069 8.629270 -0.862443 1.807145 0.999069 20.972397 63.703538 0.364706 0.722089 -0.910385 0.001009 0.002112 0.002029 0.003098 -0.018266 -0.000579 -0.002877 -0.001425 0.033273 -0.023991 0.010171 0.013820 11.549101 13.371183 1.782803 -1.789860 10.524429 -1.179261 10.751691 -0.000003 11 Mg 9.215618 10.099882 5.932228 1.337955 23.232530 0.38994840E+03 0.91042953E+04 9.460508 8.690523 -0.914054 1.787228 0.999222 21.221011 64.953744 0.361203 0.726300 -0.907469 -0.000354 0.000715 -0.000662 0.001037 0.002657 -0.003846 0.000431 0.000893 0.005303 -0.004968 0.000021 0.004948 10.169534 10.875530 -0.100585 0.269483 9.744559 0.431941 9.888512 -0.000001 12 Mg 1.153708 8.404875 4.006786 1.336515 25.808763 0.38671301E+03 0.89941745E+04 10.076068 8.629270 -0.862443 1.807145 0.999069 20.972396 63.703534 0.364706 0.722089 -0.910385 -0.001009 0.002112 -0.002029 0.003098 0.018266 -0.000579 0.002877 -0.001425 0.033273 -0.023991 0.010171 0.013820 11.549100 13.371182 -1.782803 -1.789861 10.524426 1.179261 10.751691 -0.000003 13 Mg 4.233718 7.982118 3.292771 1.337955 23.232527 0.38994841E+03 0.91042958E+04 9.460507 8.690523 -0.914054 1.787228 0.999222 21.221011 64.953746 0.361203 0.726300 -0.907469 -0.000354 -0.000715 0.000662 0.001037 -0.002657 0.003846 0.000431 0.000893 0.005303 -0.004968 0.000021 0.004948 10.169533 10.875527 0.100586 -0.269486 9.744559 0.431940 9.888513 -0.000001 14 Mg 6.135608 9.677125 5.218214 1.336515 25.808767 0.38671306E+03 0.89941759E+04 10.076068 8.629270 -0.862443 1.807145 0.999069 20.972397 63.703535 0.364706 0.722089 -0.910385 -0.001009 -0.002112 0.002029 0.003098 -0.018266 0.000579 0.002877 -0.001425 0.033273 -0.023991 0.010171 0.013820 11.549100 13.371182 1.782803 1.789860 10.524429 1.179261 10.751691 -0.000003 15 Mg 0.748182 17.023118 5.932228 1.337955 23.232527 0.38994835E+03 0.91042938E+04 9.460507 8.690523 -0.914054 1.787228 0.999222 21.221010 64.953742 0.361203 0.726300 -0.907469 0.000354 -0.000715 -0.000662 0.001037 0.002657 0.003846 -0.000431 0.000893 0.005303 -0.004968 0.000021 0.004948 10.169533 10.875529 -0.100585 -0.269483 9.744559 -0.431941 9.888511 -0.000001 16 Mg 8.810092 0.636125 4.006786 1.336515 25.808763 0.38671301E+03 0.89941746E+04 10.076068 8.629270 -0.862443 1.807145 0.999069 20.972396 63.703534 0.364706 0.722089 -0.910385 0.001009 -0.002112 -0.002029 0.003098 0.018266 0.000579 -0.002877 -0.001425 0.033273 -0.023991 0.010171 0.013820 11.549100 13.371182 -1.782803 1.789861 10.524426 -1.179261 10.751691 -0.000003 17 Mg 4.981900 0.000000 0.000000 1.344421 24.772386 0.37763812E+03 0.87377147E+04 9.857614 8.570944 -0.888207 1.801972 0.999161 20.830661 63.265050 0.362887 0.729479 -0.907386 0.000000 0.000000 -0.000000 0.000000 -0.002762 -0.026540 0.003064 -0.028812 -0.084957 -0.044326 0.014625 0.029701 11.049855 9.947340 -0.076031 0.933340 9.726238 1.013552 13.475986 -0.000001 18 Mg 0.000000 9.041000 9.225000 1.344420 24.772379 0.37763808E+03 0.87377136E+04 9.857612 8.570944 -0.888207 1.801972 0.999161 20.830661 63.265050 0.362887 0.729479 -0.907386 -0.000000 -0.000000 0.000000 0.000000 0.002762 -0.026540 -0.003064 -0.028812 -0.084957 -0.044326 0.014625 0.029701 11.049851 9.947338 0.076032 0.933336 9.726238 -1.013549 13.475978 -0.000001 19 Mg 4.981900 9.041000 0.000000 1.344421 24.772386 0.37763811E+03 0.87377145E+04 9.857614 8.570944 -0.888207 1.801972 0.999161 20.830661 63.265051 0.362887 0.729479 -0.907386 -0.000000 0.000000 0.000000 0.000000 -0.002762 0.026540 -0.003064 -0.028812 -0.084957 -0.044326 0.014625 0.029701 11.049855 9.947340 -0.076031 -0.933340 9.726238 -1.013552 13.475987 -0.000001 20 Mg 0.000000 0.000000 9.225000 1.344421 24.772381 0.37763813E+03 0.87377150E+04 9.857612 8.570944 -0.888207 1.801972 0.999161 20.830662 63.265053 0.362887 0.729479 -0.907386 -0.000000 -0.000000 -0.000000 0.000000 0.002762 0.026540 0.003064 -0.028812 -0.084957 -0.044326 0.014625 0.029701 11.049852 9.947338 0.076032 -0.933336 9.726238 1.013549 13.475979 -0.000001 21 Mg 4.981900 13.561500 15.047636 1.349153 25.082789 0.37553617E+03 0.86758469E+04 9.950342 8.561767 -0.892653 1.802173 0.999150 20.733176 62.894555 0.362193 0.731992 -0.906723 -0.000000 0.000000 0.002296 0.002296 -0.014427 0.000000 -0.000000 0.072636 0.048469 -0.047157 0.016156 0.031001 11.274348 9.968599 0.128887 -0.000000 14.704226 -0.000000 9.150220 0.000001 22 Mg 0.000000 4.520500 12.627364 1.349153 25.082786 0.37553612E+03 0.86758455E+04 9.950342 8.561767 -0.892653 1.802173 0.999150 20.733175 62.894554 0.362193 0.731992 -0.906723 -0.000000 -0.000000 -0.002296 0.002296 0.014428 -0.000000 -0.000000 0.072636 0.048469 -0.047157 0.016156 0.031001 11.274348 9.968599 -0.128887 0.000000 14.704226 -0.000000 9.150220 0.000001 23 Mg 4.981900 4.520500 3.402365 1.349153 25.082786 0.37553617E+03 0.86758471E+04 9.950342 8.561767 -0.892653 1.802173 0.999150 20.733175 62.894553 0.362193 0.731992 -0.906723 0.000000 -0.000000 -0.002296 0.002296 -0.014428 -0.000000 0.000000 0.072636 0.048469 -0.047157 0.016156 0.031001 11.274347 9.968600 0.128885 0.000000 14.704222 -0.000000 9.150220 0.000001 24 Mg 0.000000 13.561500 5.822635 1.349153 25.082789 0.37553617E+03 0.86758470E+04 9.950342 8.561767 -0.892653 1.802173 0.999150 20.733176 62.894555 0.362193 0.731992 -0.906723 -0.000000 -0.000000 0.002296 0.002296 0.014427 -0.000000 0.000000 0.072636 0.048469 -0.047157 0.016156 0.031001 11.274348 9.968600 -0.128888 -0.000000 14.704226 0.000000 9.150220 0.000001 25 H 2.663324 0.079561 11.776635 0.024407 1.214185 0.84661711E+01 0.84604584E+02 1.894351 1.705604 -1.114475 2.326303 0.995820 3.920823 11.205872 0.475662 1.288548 -0.705161 -0.042295 0.004897 -0.045725 0.062479 0.000702 0.006303 -0.002780 -0.003218 -0.010551 -0.008826 0.003232 0.005594 2.007702 2.364535 -0.073513 0.736756 1.435145 -0.103858 2.223426 -0.000000 26 H 1.278356 17.955426 17.485065 0.016670 1.315823 0.94246697E+01 0.94548926E+02 1.836126 1.680787 -0.832294 2.444591 0.999194 3.610864 9.593642 0.543157 1.124062 -0.746581 -0.056442 0.003221 0.020345 0.060083 -0.003361 -0.007950 -0.000300 0.002759 -0.000033 -0.008240 -0.000937 0.009176 1.898050 2.700044 -0.097345 -0.187011 1.346345 0.039496 1.647762 0.000001 27 H 2.088412 13.825497 15.081030 0.019128 1.402302 0.10089066E+02 0.10340757E+03 1.949198 1.764240 -0.956865 2.392993 0.997914 3.734547 10.174664 0.516546 1.156899 -0.737965 -0.021176 -0.060593 0.008799 0.064787 0.009085 -0.001810 -0.000403 -0.008346 -0.023030 -0.008487 -0.005430 0.013917 2.043420 1.670039 0.110480 0.024538 3.001975 -0.171813 1.458247 0.000000 28 H 6.942776 15.807284 12.641940 0.017204 1.289034 0.92591649E+01 0.92838178E+02 1.846383 1.693562 -0.684940 2.517018 0.999790 3.588727 9.654026 0.525884 1.161613 -0.737600 0.043616 0.001767 -0.043005 0.061277 -0.001317 -0.006893 0.004183 0.009730 0.007970 -0.008082 -0.002794 0.010876 1.916719 2.089361 0.217465 -0.685192 1.615846 -0.222485 2.044951 0.000000 29 H 5.365506 2.603808 15.656670 0.028024 1.224136 0.87508852E+01 0.85798741E+02 1.726331 1.604455 -0.738156 2.499997 0.999698 3.400794 8.805206 0.566295 1.103149 -0.753397 0.012883 0.060220 -0.013242 0.062990 0.003262 0.001294 0.002330 -0.014073 -0.013279 -0.006029 -0.004381 0.010410 1.766627 1.396353 0.186248 -0.109001 2.340652 -0.324380 1.562874 0.000000 30 H 6.513336 15.644546 17.902035 0.024801 1.390124 0.10205217E+02 0.10428307E+03 1.901683 1.749523 -0.928122 2.409566 0.998471 3.598966 9.604328 0.532925 1.124731 -0.747567 0.039944 -0.007004 0.050519 0.064782 -0.006415 0.012729 -0.005345 0.007324 0.001647 -0.010860 -0.007097 0.017957 1.964133 1.809546 0.050098 0.528661 1.607179 0.219007 2.475673 0.000000 31 H 2.318576 9.120561 15.898365 0.024407 1.214185 0.84661710E+01 0.84604584E+02 1.894351 1.705604 -1.114475 2.326303 0.995820 3.920823 11.205872 0.475662 1.288548 -0.705161 0.042295 0.004897 0.045725 0.062479 -0.000702 0.006303 0.002780 -0.003218 -0.010551 -0.008826 0.003232 0.005594 2.007702 2.364535 0.073513 0.736756 1.435145 0.103858 2.223425 -0.000000 32 H 3.703544 8.914426 10.189935 0.016670 1.315824 0.94246732E+01 0.94548963E+02 1.836126 1.680786 -0.832294 2.444591 0.999194 3.610865 9.593642 0.543157 1.124061 -0.746581 0.056442 0.003221 -0.020345 0.060083 0.003361 -0.007950 0.000300 0.002759 -0.000033 -0.008240 -0.000937 0.009176 1.898049 2.700042 0.097345 -0.187011 1.346345 -0.039496 1.647761 0.000001 33 H 2.893488 4.784497 12.593970 0.019128 1.402302 0.10089062E+02 0.10340752E+03 1.949198 1.764240 -0.956865 2.392993 0.997914 3.734546 10.174662 0.516546 1.156899 -0.737965 0.021176 -0.060593 -0.008799 0.064787 -0.009085 -0.001810 0.000403 -0.008346 -0.023030 -0.008487 -0.005430 0.013917 2.043420 1.670039 -0.110480 0.024538 3.001975 0.171813 1.458247 0.000000 34 H 8.002924 6.766284 15.033060 0.017204 1.289034 0.92591648E+01 0.92838177E+02 1.846383 1.693562 -0.684940 2.517018 0.999790 3.588727 9.654026 0.525884 1.161613 -0.737600 -0.043616 0.001767 0.043005 0.061277 0.001317 -0.006893 -0.004183 0.009730 0.007970 -0.008082 -0.002794 0.010876 1.916719 2.089361 -0.217465 -0.685192 1.615846 0.222485 2.044951 0.000000 35 H 9.580194 11.644808 12.018330 0.028024 1.224136 0.87508848E+01 0.85798736E+02 1.726330 1.604455 -0.738156 2.499997 0.999698 3.400794 8.805206 0.566295 1.103149 -0.753397 -0.012883 0.060220 0.013242 0.062990 -0.003262 0.001294 -0.002330 -0.014073 -0.013279 -0.006029 -0.004381 0.010410 1.766626 1.396353 -0.186248 -0.109001 2.340652 0.324380 1.562874 -0.000000 36 H 8.432364 6.603546 9.772965 0.024801 1.390124 0.10205212E+02 0.10428302E+03 1.901682 1.749523 -0.928121 2.409566 0.998471 3.598965 9.604325 0.532925 1.124731 -0.747567 -0.039944 -0.007004 -0.050519 0.064782 0.006415 0.012729 0.005345 0.007324 0.001647 -0.010860 -0.007097 0.017957 1.964132 1.809546 -0.050098 0.528661 1.607179 -0.219007 2.475672 0.000000 37 H 7.300476 8.961439 11.776635 0.024407 1.214185 0.84661710E+01 0.84604584E+02 1.894351 1.705604 -1.114475 2.326303 0.995820 3.920823 11.205872 0.475662 1.288548 -0.705161 0.042295 -0.004897 -0.045725 0.062479 0.000702 -0.006303 0.002780 -0.003218 -0.010551 -0.008826 0.003232 0.005594 2.007702 2.364535 -0.073513 -0.736756 1.435145 0.103858 2.223426 -0.000000 38 H 8.685444 9.167574 17.485065 0.016670 1.315824 0.94246739E+01 0.94548977E+02 1.836126 1.680787 -0.832294 2.444591 0.999194 3.610865 9.593644 0.543157 1.124062 -0.746581 0.056442 -0.003221 0.020345 0.060083 -0.003361 0.007950 0.000300 0.002759 -0.000033 -0.008240 -0.000937 0.009176 1.898050 2.700044 -0.097345 0.187011 1.346345 -0.039496 1.647762 0.000001 39 H 7.875388 13.297503 15.081030 0.019128 1.402302 0.10089062E+02 0.10340752E+03 1.949198 1.764240 -0.956865 2.392993 0.997914 3.734546 10.174663 0.516546 1.156900 -0.737965 0.021176 0.060593 0.008799 0.064787 0.009085 0.001810 0.000403 -0.008346 -0.023030 -0.008487 -0.005430 0.013917 2.043420 1.670039 0.110480 -0.024538 3.001975 0.171813 1.458247 0.000000 40 H 3.021024 11.315716 12.641940 0.017204 1.289034 0.92591649E+01 0.92838178E+02 1.846383 1.693562 -0.684940 2.517018 0.999790 3.588727 9.654026 0.525884 1.161613 -0.737600 -0.043616 -0.001767 -0.043005 0.061277 -0.001317 0.006893 -0.004183 0.009730 0.007970 -0.008082 -0.002794 0.010876 1.916719 2.089361 0.217465 0.685192 1.615846 0.222485 2.044951 0.000000 41 H 4.598294 6.437192 15.656670 0.028024 1.224136 0.87508835E+01 0.85798718E+02 1.726330 1.604454 -0.738156 2.499997 0.999698 3.400794 8.805205 0.566295 1.103149 -0.753397 -0.012883 -0.060220 -0.013242 0.062990 0.003262 -0.001294 -0.002330 -0.014073 -0.013279 -0.006029 -0.004381 0.010410 1.766626 1.396353 0.186248 0.109001 2.340652 0.324380 1.562874 0.000000 42 H 3.450464 11.478454 17.902035 0.024801 1.390124 0.10205215E+02 0.10428305E+03 1.901683 1.749524 -0.928121 2.409566 0.998471 3.598965 9.604327 0.532925 1.124731 -0.747567 -0.039944 0.007004 0.050519 0.064782 -0.006415 -0.012729 0.005345 0.007324 0.001647 -0.010860 -0.007097 0.017957 1.964133 1.809547 0.050098 -0.528661 1.607179 -0.219007 2.475674 0.000000 43 H 7.645224 18.002439 15.898365 0.024408 1.214185 0.84661721E+01 0.84604597E+02 1.894351 1.705604 -1.114475 2.326303 0.995820 3.920823 11.205872 0.475662 1.288547 -0.705161 -0.042295 -0.004897 0.045725 0.062479 -0.000702 -0.006303 -0.002780 -0.003218 -0.010551 -0.008826 0.003232 0.005594 2.007702 2.364534 0.073513 -0.736756 1.435145 -0.103858 2.223425 -0.000000 44 H 6.260256 0.126574 10.189935 0.016670 1.315824 0.94246732E+01 0.94548963E+02 1.836126 1.680786 -0.832294 2.444591 0.999194 3.610865 9.593642 0.543157 1.124061 -0.746581 -0.056442 -0.003221 -0.020345 0.060083 0.003361 0.007950 -0.000300 0.002759 -0.000033 -0.008240 -0.000937 0.009176 1.898049 2.700042 0.097345 0.187011 1.346345 0.039496 1.647761 0.000001 45 H 7.070312 4.256503 12.593970 0.019128 1.402303 0.10089066E+02 0.10340758E+03 1.949198 1.764240 -0.956865 2.392993 0.997914 3.734547 10.174665 0.516546 1.156899 -0.737965 -0.021176 0.060593 -0.008799 0.064787 -0.009085 0.001810 -0.000403 -0.008346 -0.023030 -0.008487 -0.005430 0.013917 2.043421 1.670039 -0.110480 -0.024538 3.001975 -0.171813 1.458247 0.000000 46 H 1.960876 2.274716 15.033060 0.017204 1.289034 0.92591691E+01 0.92838228E+02 1.846383 1.693562 -0.684940 2.517018 0.999790 3.588728 9.654028 0.525884 1.161613 -0.737600 0.043616 -0.001767 0.043005 0.061277 0.001317 0.006893 0.004182 0.009730 0.007970 -0.008082 -0.002794 0.010876 1.916719 2.089361 -0.217465 0.685192 1.615846 -0.222485 2.044951 0.000000 47 H 0.383606 15.478192 12.018330 0.028024 1.224135 0.87508789E+01 0.85798663E+02 1.726330 1.604454 -0.738156 2.499997 0.999698 3.400793 8.805202 0.566295 1.103149 -0.753397 0.012883 -0.060220 0.013242 0.062990 -0.003262 -0.001294 0.002330 -0.014073 -0.013279 -0.006029 -0.004381 0.010410 1.766626 1.396353 -0.186248 0.109001 2.340651 -0.324380 1.562874 -0.000000 48 H 1.531436 2.437454 9.772965 0.024801 1.390124 0.10205214E+02 0.10428304E+03 1.901683 1.749523 -0.928122 2.409566 0.998471 3.598965 9.604326 0.532925 1.124731 -0.747567 0.039944 0.007004 -0.050519 0.064782 0.006415 -0.012729 -0.005345 0.007324 0.001647 -0.010860 -0.007097 0.017957 1.964133 1.809546 -0.050098 -0.528661 1.607179 0.219007 2.475673 0.000000 49 H 7.300476 18.002439 6.673365 0.024407 1.214185 0.84661703E+01 0.84604576E+02 1.894351 1.705604 -1.114475 2.326303 0.995820 3.920823 11.205873 0.475662 1.288548 -0.705161 0.042295 -0.004897 0.045725 0.062479 0.000702 0.006303 -0.002780 -0.003218 -0.010551 -0.008826 0.003232 0.005594 2.007702 2.364535 -0.073513 0.736756 1.435145 -0.103858 2.223426 -0.000000 50 H 8.685444 0.126574 0.964935 0.016670 1.315824 0.94246755E+01 0.94549001E+02 1.836127 1.680787 -0.832295 2.444591 0.999194 3.610865 9.593646 0.543157 1.124062 -0.746581 0.056442 -0.003221 -0.020345 0.060083 -0.003361 -0.007950 -0.000300 0.002759 -0.000033 -0.008240 -0.000937 0.009176 1.898051 2.700045 -0.097345 -0.187011 1.346345 0.039496 1.647762 0.000001 51 H 7.875388 4.256503 3.368970 0.019128 1.402302 0.10089065E+02 0.10340756E+03 1.949198 1.764240 -0.956865 2.392993 0.997914 3.734547 10.174664 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0.10205214E+02 0.10428304E+03 1.901683 1.749523 -0.928121 2.409566 0.998471 3.598965 9.604326 0.532925 1.124731 -0.747567 -0.039944 0.007004 -0.050519 0.064782 -0.006415 0.012729 -0.005345 0.007324 0.001647 -0.010860 -0.007097 0.017957 1.964133 1.809546 0.050099 0.528661 1.607179 0.219007 2.475673 0.000000 55 H 7.645224 8.961439 2.551635 0.024407 1.214184 0.84661652E+01 0.84604519E+02 1.894351 1.705604 -1.114475 2.326303 0.995820 3.920822 11.205872 0.475662 1.288549 -0.705160 -0.042295 -0.004897 -0.045725 0.062479 -0.000702 0.006303 0.002780 -0.003218 -0.010551 -0.008826 0.003232 0.005594 2.007702 2.364535 0.073513 0.736756 1.435145 0.103858 2.223426 -0.000000 56 H 6.260256 9.167574 8.260065 0.016670 1.315824 0.94246750E+01 0.94548992E+02 1.836126 1.680787 -0.832295 2.444591 0.999194 3.610865 9.593645 0.543157 1.124062 -0.746581 -0.056442 -0.003221 0.020345 0.060083 0.003361 -0.007950 0.000300 0.002759 -0.000033 -0.008240 -0.000937 0.009176 1.898050 2.700044 0.097345 -0.187011 1.346345 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-0.105981 0.048886 0.057096 11.811839 8.584769 -0.518537 1.814556 11.734273 4.521829 15.116474 -0.000001 210 O 9.142783 16.710480 4.587224 -0.680635 45.881456 0.75356456E+03 0.19721296E+05 10.239911 8.600479 -0.251181 1.944512 0.994104 29.975457 82.353971 0.635821 0.368092 -1.131291 -0.037588 -0.096610 -0.025293 0.106705 0.040327 -0.072037 0.058908 0.008641 -0.010158 -0.115307 0.039182 0.076125 11.320883 9.486505 2.110589 2.430942 16.386206 1.903702 8.089940 0.000000 211 O 9.678835 16.650629 7.678521 -0.694553 45.902515 0.77774951E+03 0.20548396E+05 10.313531 8.771032 -0.330900 1.914518 0.994119 30.525671 84.705267 0.624993 0.370931 -1.127319 -0.047992 -0.087856 0.016970 0.101538 0.008584 0.045926 -0.053820 0.007371 -0.206359 -0.106707 0.043254 0.063452 11.373418 8.918793 3.586384 -1.294017 14.056070 0.938508 11.145391 -0.000000 212 O 2.508885 17.713489 6.854913 -0.680083 48.329498 0.74242001E+03 0.19356533E+05 10.635146 8.535442 -0.212983 1.960704 0.993347 29.841563 81.819800 0.638403 0.367988 -1.131421 0.011039 0.019029 0.105085 0.107363 -0.014799 0.031789 -0.016574 -0.159511 0.120730 -0.107482 0.033353 0.074128 12.229247 10.025195 0.880544 -0.227982 6.758919 1.812945 19.903627 0.000000 213 O 8.925572 14.514421 4.343499 -0.574350 34.664522 0.47104817E+03 0.10932851E+05 8.391756 6.643215 0.377646 2.170784 0.998216 27.072693 69.450530 0.751130 0.351336 -1.147535 -0.010504 0.060327 -0.041588 0.074022 -0.026777 -0.096355 -0.033781 -0.035041 -0.100894 -0.126465 0.045834 0.080630 9.679316 6.282333 -2.446650 1.266101 16.341522 -3.091904 6.414094 0.000002 214 O 8.929558 14.597599 7.237381 -0.582226 36.872615 0.50522383E+03 0.11929031E+05 8.772099 6.896173 0.445171 2.193801 0.998091 27.254985 70.440446 0.734888 0.352991 -1.146587 -0.015486 0.060389 0.055112 0.083210 -0.036452 0.087356 0.025563 -0.032090 -0.045076 -0.113199 0.035874 0.077325 10.135639 5.808294 0.063669 -0.296834 15.239400 5.844380 9.359223 0.000000 215 O 2.031619 17.921070 8.994929 -0.578838 36.646604 0.50396972E+03 0.11895448E+05 8.728910 6.909181 0.468184 2.204151 0.998109 27.152883 70.230778 0.730550 0.355206 -1.144466 0.065861 -0.018912 -0.044034 0.081451 -0.013785 -0.067643 -0.007747 -0.145940 -0.042462 -0.113725 0.032356 0.081368 10.038148 10.775732 -0.751607 -5.092683 5.315659 1.273532 14.023052 -0.000000 216 O -0.014946 1.538778 7.897892 -0.579134 36.893343 0.51483634E+03 0.12216784E+05 8.768455 6.980079 0.330159 2.156257 0.997667 27.335558 70.889081 0.727337 0.354881 -1.144741 -0.009052 0.033223 -0.069456 0.077523 0.026141 0.003370 -0.010855 0.177197 0.115600 -0.112476 0.039274 0.073201 10.004058 5.672153 -0.081372 1.585029 6.575518 -1.249622 17.764502 -0.000001 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000021 The total net atomic charge of the unit cell is 0.000010 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= 70904 The rms potential error without charges in kcal/mol is= 2.47160 The rms potential error with partial charges in kcal/mol is= 0.60587 The RRMSE value at monopole order= 0.24513 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.59943 The RRMSE value at monopole order with cloud penetration is= 0.24253 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.78897 The RRMSE value at dipole order= 0.31921 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.77075 The RRMSE value at dipole order with cloud penetration= 0.31184 ****************************************************** 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.