236 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 19.435600 0.000000 0.000000 }, { -9.717800 16.831723 0.000000 }, { 0.000000 0.000000 27.893000 }] In -0.532633 13.176378 6.973250 1.373211 In 1.959594 10.704808 6.973250 1.373294 In -1.426962 9.782261 6.973250 1.373337 In 9.185167 3.655345 20.919750 1.373206 In 11.677394 6.126915 20.919750 1.373291 In 8.290838 7.049462 20.919750 1.373340 H -3.306967 14.143697 10.217206 0.113855 H -4.847239 14.549341 11.848946 0.113331 H -5.961870 10.723491 11.731796 0.117386 H -4.302070 10.289232 10.178156 0.116880 H -7.049292 14.788352 12.406806 0.119017 H 4.184485 12.623792 10.217206 0.113854 H 5.305919 13.754884 11.848946 0.113331 H 2.549951 16.633109 11.731796 0.117386 H 1.343972 15.412809 10.178156 0.116880 H 6.613935 15.542413 12.406806 0.119017 H -0.877517 6.895957 10.217206 0.113854 H -0.458680 5.359221 11.848946 0.113331 H 3.411920 6.306847 11.731796 0.117386 H 2.958098 7.961405 10.178156 0.116879 H 0.435357 3.332681 12.406806 0.119017 H -3.306967 14.143697 3.729294 0.113855 H -4.847239 14.549341 2.097554 0.113331 H -5.961870 10.723491 2.214704 0.117386 H -4.302070 10.289232 3.768344 0.116880 H -7.049292 14.788352 1.539694 0.119017 H 4.184485 12.623792 3.729294 0.113854 H 5.305919 13.754884 2.097554 0.113331 H 2.549951 16.633109 2.214704 0.117386 H 1.343972 15.412809 3.768344 0.116880 H 6.613935 15.542413 1.539694 0.119017 H -0.877517 6.895957 3.729294 0.113854 H -0.458680 5.359221 2.097554 0.113331 H 3.411920 6.306847 2.214704 0.117386 H 2.958098 7.961405 3.768344 0.116879 H 0.435357 3.332681 1.539694 0.119017 H 6.410833 2.688026 17.675794 0.113855 H 4.870561 2.282382 16.044054 0.113331 H 3.755930 6.108232 16.161204 0.117386 H 5.415730 6.542491 17.714844 0.116879 H 2.668508 2.043371 15.486194 0.119017 H 13.902285 4.207931 17.675794 0.113854 H 15.023719 3.076839 16.044054 0.113331 H 12.267751 0.198614 16.161204 0.117386 H 11.061772 1.418914 17.714844 0.116881 H 16.331735 1.289310 15.486194 0.119017 H 8.840283 9.935766 17.675794 0.113853 H 9.259120 11.472502 16.044054 0.113331 H 13.129720 10.524876 16.161204 0.117386 H 12.675898 8.870318 17.714844 0.116879 H 10.153157 13.499042 15.486194 0.119017 H 6.410833 2.688026 24.163706 0.113855 H 4.870561 2.282382 25.795446 0.113331 H 3.755930 6.108232 25.678296 0.117386 H 5.415730 6.542491 24.124656 0.116879 H 2.668508 2.043371 26.353306 0.119017 H 13.902285 4.207931 24.163706 0.113854 H 15.023719 3.076839 25.795446 0.113331 H 12.267751 0.198614 25.678296 0.117386 H 11.061772 1.418914 24.124656 0.116881 H 16.331735 1.289310 26.353306 0.119017 H 8.840283 9.935766 24.163706 0.113854 H 9.259120 11.472502 25.795446 0.113331 H 13.129720 10.524876 25.678296 0.117386 H 12.675898 8.870318 24.124656 0.116879 H 10.153157 13.499042 26.353306 0.119017 H -6.435127 11.145967 13.946500 0.117139 H 12.870254 0.000000 13.946500 0.117139 H 3.282673 5.685756 13.946500 0.117140 H -6.435127 11.145967 0.000000 0.117139 H 12.870254 0.000000 0.000000 0.117139 H 3.282673 5.685756 0.000000 0.117140 H 8.569156 14.842213 13.946500 0.119813 H -1.148644 1.989510 13.946500 0.119813 H 2.297288 0.000000 13.946500 0.119813 H 8.569156 14.842213 0.000000 0.119813 H -1.148644 1.989510 0.000000 0.119813 H 2.297288 0.000000 0.000000 0.119813 C -2.685708 11.934197 8.909024 0.635681 C -3.669636 12.178761 9.989320 -0.035728 C -3.835130 13.446022 10.527934 -0.094822 C -4.756572 13.690419 11.505584 -0.149097 C -5.549155 12.682872 11.987854 0.089389 C -5.404263 11.410225 11.447566 -0.156730 C -4.433843 11.156739 10.486094 -0.093997 C -6.587114 12.932486 13.004553 0.091203 C -7.270372 14.126024 13.022126 -0.214686 C 1.960372 13.190516 8.909024 0.635680 C 2.664135 13.920340 9.989320 -0.035728 C 3.844362 13.430032 10.527934 -0.094822 C 4.516736 14.105825 11.505584 -0.149098 C 4.040467 15.295997 11.987854 0.089391 C 2.865876 15.806839 11.447566 -0.156733 C 2.161142 15.093174 10.486094 -0.093996 C 4.775618 16.070088 13.004553 0.091205 C 6.150882 16.065038 13.022126 -0.214686 C 0.725337 8.538733 8.909024 0.635684 C 1.005501 7.564345 9.989320 -0.035729 C -0.009232 6.787392 10.527934 -0.094822 C 0.239835 5.867202 11.505584 -0.149099 C 1.508688 5.684578 11.987854 0.089391 C 2.538387 6.446382 11.447566 -0.156733 C 2.272702 7.413532 10.486094 -0.093998 C 1.811495 4.660872 13.004553 0.091206 C 1.119491 3.472384 13.022126 -0.214687 C -2.685708 11.934197 5.037476 0.635681 C -3.669636 12.178761 3.957180 -0.035728 C -3.835130 13.446022 3.418566 -0.094822 C -4.756572 13.690419 2.440916 -0.149098 C -5.549155 12.682872 1.958646 0.089389 C -5.404263 11.410225 2.498934 -0.156730 C -4.433843 11.156739 3.460406 -0.093997 C -6.587114 12.932486 0.941947 0.091203 C -7.270372 14.126024 0.924374 -0.214686 C 1.960372 13.190516 5.037476 0.635680 C 2.664135 13.920340 3.957180 -0.035728 C 3.844362 13.430032 3.418566 -0.094822 C 4.516736 14.105825 2.440916 -0.149098 C 4.040467 15.295997 1.958646 0.089391 C 2.865876 15.806839 2.498934 -0.156733 C 2.161142 15.093174 3.460406 -0.093996 C 4.775618 16.070088 0.941947 0.091205 C 6.150882 16.065038 0.924374 -0.214686 C 0.725337 8.538733 5.037476 0.635684 C 1.005501 7.564345 3.957180 -0.035729 C -0.009232 6.787392 3.418566 -0.094822 C 0.239835 5.867202 2.440916 -0.149099 C 1.508688 5.684578 1.958646 0.089391 C 2.538387 6.446382 2.498934 -0.156733 C 2.272702 7.413532 3.460406 -0.093998 C 1.811495 4.660872 0.941947 0.091206 C 1.119491 3.472384 0.924374 -0.214687 C 7.032092 4.897526 18.983976 0.635682 C 6.048164 4.652962 17.903680 -0.035728 C 5.882670 3.385701 17.365066 -0.094822 C 4.961228 3.141304 16.387416 -0.149097 C 4.168645 4.148851 15.905146 0.089388 C 4.313537 5.421498 16.445434 -0.156730 C 5.283957 5.674984 17.406906 -0.093997 C 3.130686 3.899237 14.888447 0.091204 C 2.447428 2.705699 14.870874 -0.214686 C 11.678172 3.641207 18.983976 0.635680 C 12.381935 2.911383 17.903680 -0.035728 C 13.562162 3.401691 17.365066 -0.094822 C 14.234536 2.725898 16.387416 -0.149099 C 13.758267 1.535726 15.905146 0.089392 C 12.583676 1.024884 16.445434 -0.156733 C 11.878942 1.738549 17.406906 -0.093996 C 14.493418 0.761635 14.888447 0.091205 C 15.868682 0.766685 14.870874 -0.214686 C 10.443137 8.292990 18.983976 0.635685 C 10.723301 9.267378 17.903680 -0.035729 C 9.708568 10.044331 17.365066 -0.094823 C 9.957635 10.964521 16.387416 -0.149099 C 11.226488 11.147145 15.905146 0.089391 C 12.256187 10.385341 16.445434 -0.156733 C 11.990502 9.418191 17.406906 -0.093997 C 11.529295 12.170851 14.888447 0.091205 C 10.837291 13.359339 14.870874 -0.214686 C 7.032092 4.897526 22.855524 0.635682 C 6.048164 4.652962 23.935820 -0.035728 C 5.882670 3.385701 24.474434 -0.094822 C 4.961228 3.141304 25.452084 -0.149097 C 4.168645 4.148851 25.934354 0.089388 C 4.313537 5.421498 25.394066 -0.156730 C 5.283957 5.674984 24.432594 -0.093997 C 3.130686 3.899237 26.951053 0.091204 C 2.447428 2.705699 26.968626 -0.214686 C 11.678172 3.641207 22.855524 0.635680 C 12.381935 2.911383 23.935820 -0.035728 C 13.562162 3.401691 24.474434 -0.094822 C 14.234536 2.725898 25.452084 -0.149099 C 13.758267 1.535726 25.934354 0.089392 C 12.583676 1.024884 25.394066 -0.156733 C 11.878942 1.738549 24.432594 -0.093997 C 14.493418 0.761635 26.951053 0.091205 C 15.868682 0.766685 26.968626 -0.214686 C 10.443137 8.292990 22.855524 0.635685 C 10.723301 9.267378 23.935820 -0.035729 C 9.708568 10.044331 24.474434 -0.094823 C 9.957635 10.964521 25.452084 -0.149099 C 11.226488 11.147145 25.934354 0.089391 C 12.256187 10.385341 25.394066 -0.156733 C 11.990502 9.418191 24.432594 -0.093997 C 11.529295 12.170851 26.951053 0.091205 C 10.837291 13.359339 26.968626 -0.214686 C -6.900318 11.951702 13.946500 -0.217193 C -8.289575 14.357965 13.946500 0.093506 C -9.031043 15.642225 13.946500 0.105585 C 13.800636 0.000000 13.946500 -0.217193 C 16.579150 0.000000 13.946500 0.093506 C 18.062086 0.000000 13.946500 0.105585 C 2.817482 4.880021 13.946500 -0.217194 C 1.428225 2.473758 13.946500 0.093506 C 0.686757 1.189498 13.946500 0.105585 C -6.900318 11.951702 0.000000 -0.217193 C -8.289575 14.357965 0.000000 0.093506 C -9.031043 15.642225 0.000000 0.105585 C 13.800636 0.000000 0.000000 -0.217193 C 16.579150 0.000000 0.000000 0.093506 C 18.062086 0.000000 0.000000 0.105585 C 2.817482 4.880021 0.000000 -0.217194 C 1.428225 2.473758 0.000000 0.093506 C 0.686757 1.189498 0.000000 0.105585 C 9.034250 15.647780 13.946500 -0.220105 C -0.683550 1.183943 13.946500 -0.220105 C 1.367100 0.000000 13.946500 -0.220105 C 9.034250 15.647780 0.000000 -0.220105 C -0.683550 1.183943 0.000000 -0.220105 C 1.367100 0.000000 0.000000 -0.220105 O -2.034130 12.912288 8.498997 -0.581393 O -2.601941 10.761025 8.495929 -0.584367 O 2.481635 12.137187 8.498997 -0.581404 O 0.902492 13.704557 8.495929 -0.584351 O -0.447505 8.613971 8.498997 -0.581408 O 1.699449 9.197863 8.495929 -0.584361 O -2.034130 12.912288 5.447503 -0.581393 O -2.601941 10.761025 5.450571 -0.584367 O 2.481635 12.137187 5.447503 -0.581404 O 0.902492 13.704557 5.450571 -0.584351 O -0.447505 8.613971 5.447503 -0.581409 O 1.699449 9.197863 5.450571 -0.584361 O 7.683670 3.919435 19.394003 -0.581394 O 7.115859 6.070698 19.397071 -0.584366 O 12.199435 4.694536 19.394003 -0.581402 O 10.620292 3.127166 19.397071 -0.584351 O 9.270295 8.217752 19.394003 -0.581409 O 11.417249 7.633860 19.397071 -0.584362 O 7.683670 3.919435 22.445497 -0.581394 O 7.115859 6.070698 22.442429 -0.584366 O 12.199435 4.694536 22.445497 -0.581402 O 10.620292 3.127166 22.442429 -0.584351 O 9.270295 8.217752 22.445497 -0.581409 O 11.417249 7.633860 22.442429 -0.584362 O -0.000000 11.221036 6.973250 -1.031594 O 9.717800 5.610687 20.919750 -1.031592 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 In -0.532633 13.176378 6.973250 1.373211 149.810989 0.30571558E+04 0.10891410E+06 20.091128 15.607842 0.437328 1.849312 0.998604 78.769008 220.360745 0.575361 0.298813 -1.242543 0.036651 -0.130714 0.000000 0.135755 0.055394 -0.000000 -0.000000 0.183707 0.487396 -0.188496 0.026031 0.162465 27.675240 35.463092 5.338415 0.000000 16.698497 0.000000 30.864131 0.236901 2 In 1.959594 10.704808 6.973250 1.373294 149.795161 0.30567941E+04 0.10889804E+06 20.089725 15.606903 0.436809 1.849191 0.998606 78.766114 220.349691 0.575379 0.298812 -1.242543 -0.131507 0.033608 -0.000000 0.135733 0.051776 -0.000000 0.000000 -0.187695 0.487294 -0.188398 0.025967 0.162431 27.673035 16.765943 5.455810 0.000000 35.391727 0.000001 30.861434 0.236848 3 In -1.426962 9.782261 6.973250 1.373337 149.786502 0.30565914E+04 0.10888890E+06 20.088866 15.606299 0.437154 1.849291 0.998607 78.764620 220.342831 0.575395 0.298809 -1.242547 0.094903 0.097089 0.000000 0.135767 -0.107178 0.000000 0.000000 0.004203 0.487295 -0.188414 0.025983 0.162432 27.671735 26.009953 -10.792413 -0.000000 26.145387 0.000000 30.859865 0.236837 4 In 9.185167 3.655345 20.919750 1.373206 149.812333 0.30571842E+04 0.10891533E+06 20.091189 15.607865 0.437313 1.849303 0.998605 78.769593 220.362338 0.575363 0.298811 -1.242545 0.036658 0.130732 0.000000 0.135775 -0.055408 0.000000 0.000000 0.183715 0.487428 -0.188513 0.026037 0.162476 27.675365 35.463296 -5.338458 -0.000000 16.698537 -0.000000 30.864262 0.236907 5 In 11.677394 6.126915 20.919750 1.373291 149.798175 0.30568668E+04 0.10890135E+06 20.090045 15.607138 0.436812 1.849190 0.998606 78.766595 220.352299 0.575371 0.298814 -1.242540 -0.131513 -0.033615 0.000000 0.135741 -0.051801 0.000000 0.000000 -0.187715 0.487351 -0.188429 0.025978 0.162450 27.673489 16.766228 -5.455921 0.000000 35.392332 -0.000000 30.861908 0.236849 6 In 8.290838 7.049462 20.919750 1.373340 149.785035 0.30565584E+04 0.10888742E+06 20.088744 15.606220 0.437168 1.849298 0.998606 78.764259 220.341486 0.575396 0.298809 -1.242547 0.094888 -0.097077 0.000000 0.135749 0.107159 0.000000 -0.000000 0.004218 0.487254 -0.188388 0.025970 0.162418 27.671545 26.009779 10.792316 -0.000001 26.145174 -0.000001 30.859681 0.236831 7 H -3.306967 14.143697 10.217206 0.113855 1.335492 0.99766108E+01 0.10251396E+03 1.964179 1.820786 -0.978904 2.415026 0.998334 3.394604 9.422894 0.478344 1.246138 -0.720531 0.021848 0.030619 -0.009465 0.038787 0.006861 -0.004812 0.005059 -0.017998 -0.029847 -0.014801 -0.001912 0.016713 2.043168 2.164985 0.422884 -0.475684 2.087843 -0.202662 1.876674 0.000489 8 H -4.847239 14.549341 11.848946 0.113331 1.141926 0.81244955E+01 0.78403422E+02 1.670936 1.565638 -0.863474 2.466478 0.999148 3.203398 8.301535 0.560983 1.131404 -0.746628 -0.000654 0.033326 0.011220 0.035170 0.006219 -0.011101 0.003721 -0.018904 -0.019543 -0.019015 0.004434 0.014581 1.734004 1.568506 -0.161039 -0.247380 2.057552 0.364237 1.575955 -0.000000 9 H -5.961870 10.723491 11.731796 0.117386 1.150300 0.82824399E+01 0.80386520E+02 1.687723 1.588362 -0.885506 2.457900 0.998998 3.204553 8.353167 0.552471 1.142278 -0.744166 -0.021948 -0.028287 0.007450 0.036570 0.006864 -0.010433 0.004510 -0.015536 -0.027658 -0.018978 0.003987 0.014991 1.739965 1.777105 0.316070 -0.376224 1.788280 -0.145030 1.654511 0.000005 10 H -4.302070 10.289232 10.178156 0.116880 1.334093 0.99474019E+01 0.10219395E+03 1.967556 1.822093 -0.914220 2.445293 0.998815 3.386774 9.416797 0.476352 1.251592 -0.719357 0.005877 -0.037512 -0.009187 0.039065 0.003298 -0.005839 -0.002319 -0.019545 -0.035743 -0.014980 -0.001676 0.016656 2.052040 1.779771 -0.269341 -0.314021 2.501273 0.413923 1.875077 0.000557 11 H -7.049292 14.788352 12.406806 0.119017 1.232634 0.93308814E+01 0.94070104E+02 1.820085 1.726097 -1.123834 2.345963 0.996767 3.448800 9.411133 0.507386 1.197399 -0.729441 0.007109 0.023822 -0.024231 0.034716 -0.002989 -0.005537 -0.009329 -0.010539 0.005457 -0.012428 -0.000192 0.012620 1.876778 1.729257 -0.059223 -0.321304 2.046689 -0.283967 1.854389 0.000013 12 H 4.184485 12.623792 10.217206 0.113854 1.335522 0.99768841E+01 0.10251760E+03 1.964219 1.820820 -0.978906 2.415025 0.998334 3.394640 9.423072 0.478335 1.246150 -0.720528 0.015592 -0.034230 -0.009465 0.038787 -0.011223 0.006788 0.001638 -0.002883 -0.029846 -0.014801 -0.001912 0.016713 2.043211 1.740934 -0.178044 0.062335 2.511989 0.513303 1.876712 0.000489 13 H 5.305919 13.754884 11.848946 0.113331 1.141932 0.81245532E+01 0.78404180E+02 1.670949 1.565649 -0.863476 2.466477 0.999148 3.203401 8.301575 0.560978 1.131412 -0.746626 0.029188 -0.016096 0.011220 0.035170 -0.011295 0.008773 0.007753 -0.001320 -0.019543 -0.019015 0.004434 0.014581 1.734018 2.074773 -0.131244 0.439135 1.551315 0.032119 1.575968 0.000000 14 H 2.549951 16.633109 11.731796 0.117386 1.150291 0.82823732E+01 0.80385719E+02 1.687716 1.588356 -0.885499 2.457903 0.998998 3.204542 8.353133 0.552471 1.142280 -0.744166 -0.013523 0.033151 0.007450 0.036570 -0.010160 0.009123 0.006781 -0.004120 -0.027658 -0.018978 0.003987 0.014992 1.739957 1.511755 -0.162871 0.062513 2.053612 0.398331 1.654505 0.000005 15 H 1.343972 15.412809 10.178156 0.116880 1.334174 0.99481730E+01 0.10220450E+03 1.967701 1.822216 -0.914221 2.445293 0.998815 3.386822 9.417245 0.476312 1.251664 -0.719342 -0.035425 0.013666 -0.009187 0.039065 -0.010111 0.000910 0.006218 0.004061 -0.035745 -0.014981 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1.876779 1.729258 -0.059223 0.321305 2.046689 0.283967 1.854390 0.000013 27 H 4.184485 12.623792 3.729294 0.113854 1.335522 0.99768933E+01 0.10251773E+03 1.964221 1.820822 -0.978906 2.415025 0.998334 3.394640 9.423077 0.478334 1.246151 -0.720528 0.015592 -0.034230 0.009465 0.038787 -0.011223 -0.006788 -0.001638 -0.002883 -0.029845 -0.014801 -0.001912 0.016713 2.043214 1.740936 -0.178045 -0.062335 2.511992 -0.513303 1.876714 0.000489 28 H 5.305919 13.754884 2.097554 0.113331 1.141932 0.81245539E+01 0.78404190E+02 1.670949 1.565649 -0.863477 2.466477 0.999148 3.203401 8.301576 0.560978 1.131412 -0.746626 0.029188 -0.016096 -0.011220 0.035170 -0.011295 -0.008773 -0.007753 -0.001320 -0.019543 -0.019015 0.004434 0.014581 1.734019 2.074773 -0.131244 -0.439135 1.551315 -0.032119 1.575968 0.000000 29 H 2.549951 16.633109 2.214704 0.117386 1.150292 0.82823782E+01 0.80385780E+02 1.687716 1.588357 -0.885499 2.457903 0.998998 3.204543 8.353136 0.552471 1.142279 -0.744166 -0.013523 0.033151 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-0.978898 2.415029 0.998334 3.394556 9.422461 0.478382 1.246072 -0.720544 -0.037441 0.003611 0.009465 0.038787 0.004365 0.001973 0.006696 0.020884 -0.029851 -0.014801 -0.001914 0.016716 2.043007 2.473147 -0.244813 -0.413299 1.779342 0.310582 1.876533 0.000489 33 H -0.458680 5.359221 2.097554 0.113331 1.141929 0.81245184E+01 0.78403680E+02 1.670937 1.565638 -0.863475 2.466478 0.999148 3.203405 8.301549 0.560984 1.131401 -0.746629 -0.028534 -0.017229 -0.011220 0.035170 0.005076 -0.002328 0.011474 0.020224 -0.019543 -0.019015 0.004434 0.014581 1.734007 1.795831 0.292286 0.191751 1.830233 0.396356 1.575956 0.000000 34 H 3.411920 6.306847 2.214704 0.117386 1.150299 0.82824521E+01 0.80386775E+02 1.687732 1.588373 -0.885498 2.457904 0.998998 3.204548 8.353197 0.552463 1.142292 -0.744163 0.035471 -0.004864 -0.007451 0.036570 0.003296 -0.001311 0.011291 0.019657 -0.027659 -0.018979 0.003987 0.014992 1.739975 2.059216 -0.153198 -0.313712 1.506185 0.253309 1.654524 0.000005 35 H 2.958098 7.961405 3.768344 0.116879 1.334304 0.99493949E+01 0.10222077E+03 1.967881 1.822369 -0.914227 2.445289 0.998815 3.386966 9.417993 0.476274 1.251720 -0.719330 0.029546 0.023845 0.009186 0.039063 0.006812 -0.004933 0.003896 0.015476 -0.035738 -0.014979 -0.001672 0.016652 2.052396 2.087998 0.447207 0.201510 2.193802 0.479048 1.875389 0.000558 36 H 0.435357 3.332681 1.539694 0.119017 1.232633 0.93308803E+01 0.94070109E+02 1.820086 1.726098 -1.123832 2.345964 0.996767 3.448800 9.411140 0.507385 1.197401 -0.729441 -0.024185 -0.005755 0.024231 0.034716 0.006058 -0.010848 0.000131 0.000092 0.005457 -0.012428 -0.000192 0.012620 1.876780 1.916044 0.167065 -0.406574 1.859906 0.136274 1.854389 0.000013 37 H 6.410833 2.688026 17.675794 0.113855 1.335425 0.99759844E+01 0.10250555E+03 1.964075 1.820698 -0.978888 2.415034 0.998334 3.394572 9.422608 0.478369 1.246095 -0.720539 0.021848 -0.030620 0.009465 0.038788 -0.006861 0.004812 0.005057 -0.018001 -0.029850 -0.014801 -0.001914 0.016715 2.043054 2.164859 -0.422848 0.475641 2.087729 -0.202644 1.876575 0.000489 38 H 4.870561 2.282382 16.044054 0.113331 1.141927 0.81244971E+01 0.78403422E+02 1.670935 1.565636 -0.863472 2.466479 0.999148 3.203402 8.301538 0.560985 1.131401 -0.746629 -0.000654 -0.033326 -0.011220 0.035170 -0.006219 0.011101 0.003721 -0.018904 -0.019543 -0.019015 0.004433 0.014581 1.734004 1.568503 0.161039 0.247379 2.057554 0.364238 1.575954 -0.000000 39 H 3.755930 6.108232 16.161204 0.117386 1.150304 0.82824986E+01 0.80387337E+02 1.687738 1.588377 -0.885502 2.457901 0.998998 3.204554 8.353218 0.552463 1.142291 -0.744163 -0.021948 0.028287 -0.007450 0.036570 -0.006864 0.010433 0.004510 -0.015536 -0.027659 -0.018978 0.003987 0.014991 1.739981 1.777123 -0.316071 0.376231 1.788292 -0.145030 1.654528 0.000005 40 H 5.415730 6.542491 17.714844 0.116879 1.334293 0.99492889E+01 0.10221938E+03 1.967867 1.822357 -0.914221 2.445292 0.998815 3.386953 9.417932 0.476276 1.251717 -0.719331 0.005878 0.037510 0.009186 0.039063 -0.003296 0.005841 -0.002324 -0.019537 -0.035737 -0.014979 -0.001672 0.016652 2.052380 1.780045 0.269413 0.314108 2.501721 0.414031 1.875375 0.000558 41 H 2.668508 2.043371 15.486194 0.119017 1.232632 0.93308669E+01 0.94069937E+02 1.820085 1.726096 -1.123832 2.345964 0.996767 3.448799 9.411134 0.507385 1.197400 -0.729441 0.007109 -0.023822 0.024231 0.034716 0.002989 0.005537 -0.009329 -0.010539 0.005457 -0.012428 -0.000192 0.012620 1.876778 1.729257 0.059224 0.321304 2.046689 -0.283966 1.854388 0.000013 42 H 13.902285 4.207931 17.675794 0.113854 1.335474 0.99764309E+01 0.10251149E+03 1.964146 1.820758 -0.978905 2.415025 0.998334 3.394587 9.422772 0.478352 1.246123 -0.720534 0.015593 0.034230 0.009465 0.038787 0.011224 -0.006787 0.001639 -0.002884 -0.029846 -0.014801 -0.001912 0.016714 2.043132 1.740873 0.178035 -0.062330 2.511880 0.513271 1.876642 0.000489 43 H 15.023719 3.076839 16.044054 0.113331 1.141927 0.81245095E+01 0.78403587E+02 1.670937 1.565639 -0.863476 2.466478 0.999148 3.203399 8.301538 0.560983 1.131403 -0.746628 0.029188 0.016096 -0.011220 0.035170 0.011295 -0.008773 0.007753 -0.001320 -0.019543 -0.019015 0.004434 0.014581 1.734006 2.074758 0.131244 -0.439129 1.551305 0.032118 1.575957 0.000000 44 H 12.267751 0.198614 16.161204 0.117386 1.150291 0.82823706E+01 0.80385665E+02 1.687713 1.588354 -0.885500 2.457903 0.998998 3.204544 8.353129 0.552473 1.142277 -0.744167 -0.013523 -0.033151 -0.007451 0.036570 0.010160 -0.009123 0.006781 -0.004120 -0.027659 -0.018979 0.003987 0.014992 1.739955 1.511753 0.162871 -0.062513 2.053609 0.398330 1.654502 0.000005 45 H 11.061772 1.418914 17.714844 0.116881 1.334112 0.99475833E+01 0.10219644E+03 1.967590 1.822122 -0.914216 2.445296 0.998815 3.386791 9.416922 0.476343 1.251608 -0.719354 -0.035425 -0.013666 0.009187 0.039065 0.010112 -0.000910 0.006217 0.004060 -0.035744 -0.014980 -0.001676 0.016656 2.052078 2.554206 0.177753 -0.515496 1.726918 0.064991 1.875111 0.000558 46 H 16.331735 1.289310 15.486194 0.119017 1.232634 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0.44901947E+03 0.10675642E+05 10.385751 7.103010 0.036223 1.973072 0.999425 30.651630 89.533043 0.611401 0.421358 -1.057726 0.004350 -0.007535 -0.000000 0.008701 -0.028344 -0.004326 -0.002498 -0.032729 0.050443 -0.041563 0.017242 0.024322 14.502299 22.672696 6.258715 -0.332252 15.445775 -0.191826 5.388425 0.000002 207 C 1.367100 0.000000 13.946500 -0.220105 40.584426 0.44901923E+03 0.10675635E+05 10.385745 7.103008 0.036223 1.973072 0.999425 30.651625 89.533021 0.611401 0.421358 -1.057726 -0.008701 0.000000 -0.000000 0.008701 -0.000000 -0.000000 0.004995 0.065457 0.050443 -0.041563 0.017242 0.024321 14.502285 11.832294 0.000009 0.000001 26.286140 0.383653 5.388422 0.000002 208 C 9.034250 15.647780 0.000000 -0.220105 40.584491 0.44902037E+03 0.10675663E+05 10.385730 7.103000 0.036222 1.973071 0.999425 30.651685 89.533061 0.611404 0.421356 -1.057727 0.004351 0.007535 -0.000000 0.008701 0.028344 -0.004326 0.002498 -0.032729 0.050444 -0.041563 0.017242 0.024321 14.502255 22.672621 -6.258671 -0.332254 15.445731 0.191827 5.388413 0.000002 209 C -0.683550 1.183943 0.000000 -0.220105 40.584457 0.44901946E+03 0.10675642E+05 10.385751 7.103010 0.036223 1.973072 0.999425 30.651630 89.533044 0.611401 0.421358 -1.057726 0.004350 -0.007535 0.000000 0.008701 -0.028344 0.004326 0.002498 -0.032729 0.050443 -0.041563 0.017242 0.024322 14.502299 22.672697 6.258715 0.332252 15.445776 0.191826 5.388425 0.000002 210 C 1.367100 0.000000 0.000000 -0.220105 40.584434 0.44901932E+03 0.10675637E+05 10.385747 7.103009 0.036223 1.973072 0.999425 30.651628 89.533038 0.611401 0.421358 -1.057726 -0.008701 0.000000 -0.000000 0.008701 -0.000000 0.000000 -0.004995 0.065457 0.050443 -0.041563 0.017242 0.024321 14.502289 11.832297 0.000009 -0.000001 26.286147 -0.383653 5.388423 0.000002 211 O -2.034130 12.912288 8.498997 -0.581393 41.175148 0.59458841E+03 0.14743243E+05 9.802003 7.750090 0.105615 2.078231 0.996296 28.531335 77.623642 0.652081 0.378816 -1.117297 -0.014448 -0.054144 0.029166 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0.095697 2.074937 0.996209 28.562280 77.710088 0.651820 0.378430 -1.117815 0.039576 -0.038074 0.029597 0.062385 0.037548 -0.025665 -0.031124 0.078275 0.030661 -0.065134 -0.005715 0.070849 12.615778 16.746587 1.337195 7.533955 7.672528 2.073086 13.428220 0.019912 215 O -0.447505 8.613971 8.498997 -0.581408 41.172837 0.59455345E+03 0.14742106E+05 9.801482 7.749736 0.105879 2.078312 0.996299 28.530987 77.621052 0.652114 0.378804 -1.117310 0.054122 0.014558 0.029174 0.063184 -0.055485 -0.004800 0.039411 -0.024665 0.030991 -0.068329 -0.003056 0.071385 12.454890 13.226877 -4.459792 5.394340 10.933193 -5.378996 13.204601 0.020060 216 O 1.699449 9.197863 8.495929 -0.584361 41.476111 0.59844239E+03 0.14859662E+05 9.849375 7.771123 0.095702 2.074939 0.996207 28.561961 77.708068 0.651843 0.378422 -1.117823 -0.052764 -0.015242 0.029601 0.062390 0.015115 -0.014130 0.037791 -0.104149 0.030638 -0.065124 -0.005718 0.070842 12.615210 8.782599 3.260320 -1.971455 15.635380 -7.560768 13.427652 0.019905 217 O -2.034130 12.912288 5.447503 -0.581393 41.175144 0.59458835E+03 0.14743241E+05 9.802003 7.750089 0.105615 2.078231 0.996296 28.531333 77.623636 0.652081 0.378816 -1.117297 -0.014448 -0.054144 -0.029166 0.063174 0.017060 -0.036531 0.015555 0.108443 0.030997 -0.068335 -0.003052 0.071387 12.455638 15.369830 3.223319 7.356052 8.791628 1.982301 13.205456 0.020068 218 O -2.601941 10.761025 5.450571 -0.584367 41.476677 0.59845030E+03 0.14859910E+05 9.849464 7.771173 0.095760 2.074954 0.996209 28.562173 77.708818 0.651841 0.378422 -1.117823 0.013179 0.053317 -0.029606 0.062393 -0.052658 -0.039794 0.006665 0.025905 0.030636 -0.065124 -0.005725 0.070850 12.615329 11.098745 -4.597599 5.562104 13.319550 -5.487790 13.427692 0.019904 219 O 2.481635 12.137187 5.447503 -0.581404 41.174028 0.59457044E+03 0.14742656E+05 9.801735 7.749904 0.105731 2.078267 0.996297 28.531173 77.622308 0.652098 0.378809 -1.117305 -0.039662 0.039591 -0.029177 0.063181 0.038423 0.031738 0.023863 -0.083767 0.030981 -0.068330 -0.003058 0.071388 12.455250 7.644499 1.236732 -1.961230 16.516286 -7.361380 13.204964 0.020062 220 O 0.902492 13.704557 5.450571 -0.584351 41.477961 0.59846940E+03 0.14860537E+05 9.849772 7.771382 0.095697 2.074937 0.996209 28.562278 77.710079 0.651820 0.378430 -1.117815 0.039576 -0.038074 -0.029597 0.062385 0.037548 0.025665 0.031124 0.078275 0.030661 -0.065134 -0.005715 0.070849 12.615776 16.746585 1.337195 -7.533953 7.672527 -2.073085 13.428217 0.019912 221 O -0.447505 8.613971 5.447503 -0.581409 41.172838 0.59455347E+03 0.14742106E+05 9.801483 7.749737 0.105879 2.078312 0.996299 28.530987 77.621053 0.652114 0.378804 -1.117310 0.054122 0.014558 -0.029174 0.063184 -0.055485 0.004800 -0.039411 -0.024665 0.030991 -0.068329 -0.003056 0.071385 12.454891 13.226878 -4.459792 -5.394340 10.933193 5.378996 13.204601 0.020060 222 O 1.699449 9.197863 5.450571 -0.584361 41.476104 0.59844227E+03 0.14859658E+05 9.849374 7.771122 0.095702 2.074939 0.996207 28.561957 77.708056 0.651843 0.378422 -1.117823 -0.052764 -0.015242 -0.029601 0.062390 0.015116 0.014130 -0.037791 -0.104149 0.030638 -0.065124 -0.005718 0.070842 12.615209 8.782599 3.260319 1.971454 15.635378 7.560767 13.427651 0.019905 223 O 7.683670 3.919435 19.394003 -0.581394 41.175888 0.59460038E+03 0.14743623E+05 9.802144 7.750186 0.105574 2.078215 0.996296 28.531531 77.624534 0.652074 0.378818 -1.117295 -0.014447 0.054147 -0.029168 0.063177 -0.017062 -0.036531 -0.015549 0.108455 0.031004 -0.068338 -0.003053 0.071392 12.455841 15.370096 -3.223382 7.356203 8.791747 -1.982343 13.205681 0.020069 224 O 7.115859 6.070698 19.397071 -0.584366 41.476590 0.59844961E+03 0.14859888E+05 9.849453 7.771174 0.095786 2.074964 0.996209 28.562105 77.708622 0.651840 0.378423 -1.117823 0.013179 -0.053317 -0.029606 0.062393 0.052657 -0.039794 -0.006660 0.025900 0.030637 -0.065125 -0.005721 0.070846 12.615309 11.098744 4.597569 5.562118 13.319485 5.487756 13.427697 0.019903 225 O 12.199435 4.694536 19.394003 -0.581402 41.173825 0.59456650E+03 0.14742534E+05 9.801704 7.749877 0.105748 2.078273 0.996297 28.531091 77.622018 0.652100 0.378809 -1.117305 -0.039661 -0.039591 -0.029176 0.063180 -0.038421 0.031740 -0.023863 -0.083761 0.030978 -0.068328 -0.003059 0.071386 12.455210 7.644478 -1.236728 -1.961220 16.516238 7.361357 13.204915 0.020062 226 O 10.620292 3.127166 19.397071 -0.584351 41.478126 0.59847154E+03 0.14860604E+05 9.849799 7.771394 0.095668 2.074927 0.996209 28.562340 77.710295 0.651820 0.378430 -1.117815 0.039577 0.038074 -0.029597 0.062385 -0.037552 0.025667 -0.031127 0.078267 0.030660 -0.065134 -0.005718 0.070852 12.615827 16.746670 -1.337211 -7.533997 7.672546 2.073094 13.428263 0.019913 227 O 9.270295 8.217752 19.394003 -0.581409 41.172600 0.59455034E+03 0.14742005E+05 9.801431 7.749707 0.105888 2.078316 0.996299 28.530943 77.620808 0.652116 0.378803 -1.117311 0.054122 -0.014557 -0.029174 0.063184 0.055484 0.004799 0.039412 -0.024667 0.030989 -0.068328 -0.003056 0.071384 12.454812 13.226785 4.459748 -5.394281 10.933132 -5.378959 13.204517 0.020060 228 O 11.417249 7.633860 19.397071 -0.584362 41.476421 0.59844725E+03 0.14859818E+05 9.849436 7.771162 0.095689 2.074934 0.996207 28.562058 77.708513 0.651840 0.378423 -1.117822 -0.052765 0.015242 -0.029602 0.062392 -0.015118 0.014123 0.037791 -0.104155 0.030639 -0.065124 -0.005721 0.070845 12.615292 8.782664 -3.260365 1.971488 15.635487 -7.560818 13.427726 0.019905 229 O 7.683670 3.919435 22.445497 -0.581394 41.175896 0.59460053E+03 0.14743627E+05 9.802145 7.750187 0.105574 2.078215 0.996296 28.531533 77.624544 0.652074 0.378818 -1.117295 -0.014447 0.054147 0.029168 0.063177 -0.017062 0.036531 0.015549 0.108455 0.031004 -0.068339 -0.003053 0.071392 12.455843 15.370098 -3.223382 -7.356205 8.791748 1.982343 13.205683 0.020069 230 O 7.115859 6.070698 22.442429 -0.584366 41.476594 0.59844968E+03 0.14859891E+05 9.849453 7.771175 0.095786 2.074964 0.996209 28.562106 77.708627 0.651840 0.378423 -1.117823 0.013179 -0.053317 0.029606 0.062393 0.052657 0.039794 0.006660 0.025900 0.030637 -0.065125 -0.005721 0.070846 12.615310 11.098745 4.597569 -5.562118 13.319486 -5.487757 13.427698 0.019903 231 O 12.199435 4.694536 22.445497 -0.581402 41.173813 0.59456630E+03 0.14742527E+05 9.801702 7.749876 0.105749 2.078273 0.996297 28.531087 77.622002 0.652100 0.378809 -1.117305 -0.039661 -0.039591 0.029176 0.063180 -0.038421 -0.031740 0.023863 -0.083761 0.030977 -0.068327 -0.003059 0.071386 12.455207 7.644476 -1.236727 1.961219 16.516233 -7.361355 13.204912 0.020062 232 O 10.620292 3.127166 22.442429 -0.584351 41.478131 0.59847161E+03 0.14860606E+05 9.849800 7.771395 0.095668 2.074927 0.996209 28.562340 77.710299 0.651820 0.378430 -1.117815 0.039577 0.038074 0.029597 0.062385 -0.037552 -0.025667 0.031127 0.078267 0.030660 -0.065134 -0.005718 0.070852 12.615828 16.746673 -1.337212 7.533998 7.672547 -2.073095 13.428265 0.019912 233 O 9.270295 8.217752 22.445497 -0.581409 41.172598 0.59455030E+03 0.14742004E+05 9.801430 7.749707 0.105888 2.078316 0.996299 28.530943 77.620805 0.652116 0.378803 -1.117311 0.054122 -0.014557 0.029174 0.063184 0.055484 -0.004799 -0.039412 -0.024667 0.030989 -0.068328 -0.003056 0.071384 12.454810 13.226784 4.459747 5.394280 10.933131 5.378958 13.204516 0.020060 234 O 11.417249 7.633860 22.442429 -0.584362 41.476408 0.59844703E+03 0.14859811E+05 9.849434 7.771160 0.095689 2.074934 0.996207 28.562054 77.708496 0.651840 0.378423 -1.117822 -0.052765 0.015242 0.029602 0.062392 -0.015118 -0.014123 -0.037791 -0.104155 0.030639 -0.065124 -0.005721 0.070845 12.615289 8.782662 -3.260364 -1.971488 15.635482 7.560815 13.427722 0.019905 235 O -0.000000 11.221036 6.973250 -1.031594 55.511144 0.12628305E+04 0.37370282E+05 11.441371 10.873865 -0.224633 1.878701 0.996554 36.314584 103.967290 0.589482 0.351119 -1.151833 0.000002 -0.000039 0.000000 0.000039 0.000001 -0.000000 0.000000 0.000156 -0.004337 -0.001446 0.000645 0.000801 13.138274 14.546036 0.000119 0.000000 14.545730 0.000000 10.323055 -0.019865 236 O 9.717800 5.610687 20.919750 -1.031592 55.511078 0.12628287E+04 0.37370219E+05 11.441363 10.873858 -0.224635 1.878701 0.996554 36.314564 103.967237 0.589482 0.351119 -1.151833 0.000002 0.000035 -0.000000 0.000035 -0.000000 -0.000000 -0.000000 0.000155 -0.004333 -0.001444 0.000645 0.000800 13.138266 14.546042 -0.000115 -0.000000 14.545706 -0.000000 10.323049 -0.019865 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 1.992453 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= 1678202 The rms potential error without charges in kcal/mol is= 2.05744 The rms potential error with partial charges in kcal/mol is= 0.91941 The RRMSE value at monopole order= 0.44687 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.91537 The RRMSE value at monopole order with cloud penetration is= 0.44491 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.40129 The RRMSE value at dipole order= 0.19504 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.39172 The RRMSE value at dipole order with cloud penetration= 0.19039 ****************************************************** 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.