84 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 12.793000 0.000000 0.000000 }, { 0.000000 14.740000 0.000000 }, { 0.000000 0.000000 15.183000 }] Mn 3.293814 10.581256 11.754679 0.967761 Mn 0.768603 8.648695 13.866178 1.098925 Mn 3.102686 4.158744 4.163179 0.967814 Mn 5.627897 6.091305 6.274678 1.098862 Mn 9.499186 3.211256 11.019821 0.967681 Mn 12.024397 1.278695 8.908322 1.098778 Mn 9.690314 11.528744 3.428321 0.967827 Mn 7.165103 13.461305 1.316822 1.099028 H 5.868149 10.382856 0.083506 0.116140 H 6.534664 8.276510 3.417693 0.119201 H 3.649843 7.122368 0.904907 0.127063 H 0.528351 4.357144 7.675007 0.116133 H 12.654836 6.463490 11.009193 0.119201 H 2.746657 7.617632 8.496407 0.127066 H 6.924851 3.012856 7.507994 0.116136 H 6.258336 0.906510 4.173807 0.119203 H 9.143157 14.492368 6.686593 0.127059 H 12.264649 11.727144 15.099494 0.116139 H 0.138164 13.833490 11.765307 0.119194 H 10.046343 0.247632 14.278093 0.127064 C 3.873720 8.960446 14.180922 0.627679 C 4.648976 8.774722 0.264184 -0.023795 C 5.662182 9.662070 0.634649 -0.112558 C 6.355562 9.480768 1.805259 -0.031122 C 6.054927 8.406222 2.632732 -0.105400 C 5.039163 7.523296 2.286560 -0.022314 C 4.338106 7.707546 1.125060 -0.099953 C 7.473671 10.412336 2.178761 0.615274 C 4.738527 6.358836 3.200576 0.640294 C 2.522780 5.779554 6.589422 0.627679 C 1.747524 5.965278 7.855684 -0.023790 C 0.734318 5.077930 8.226149 -0.112564 C 0.040938 5.259232 9.396759 -0.031133 C 0.341573 6.333778 10.224232 -0.105397 C 1.357337 7.216704 9.878060 -0.022310 C 2.058394 7.032454 8.716560 -0.099953 C 11.715829 4.327664 9.770260 0.615276 C 1.657973 8.381164 10.792076 0.640295 C 8.919280 1.590446 8.593578 0.627676 C 8.144024 1.404722 7.327316 -0.023799 C 7.130818 2.292070 6.956851 -0.112562 C 6.437438 2.110768 5.786241 -0.031134 C 6.738073 1.036222 4.958768 -0.105399 C 7.753837 0.153296 5.304940 -0.022298 C 8.454894 0.337546 6.466440 -0.099957 C 5.319329 3.042336 5.412740 0.615275 C 8.054473 13.728836 4.390924 0.640289 C 10.270220 13.149554 1.002078 0.627674 C 11.045476 13.335278 14.918816 -0.023783 C 12.058682 12.447930 14.548351 -0.112560 C 12.752062 12.629232 13.377741 -0.031132 C 12.451427 13.703778 12.550268 -0.105405 C 11.435663 14.586704 12.896440 -0.022316 C 10.734606 14.402454 14.057940 -0.099954 C 1.077171 11.697664 13.004240 0.615277 C 11.135027 1.011164 11.982424 0.640296 Cl 4.955369 11.731713 10.566913 -0.585498 Cl 1.441131 3.008287 2.975413 -0.585491 Cl 7.837631 4.361713 12.207587 -0.585535 Cl 11.351869 10.378287 4.616087 -0.585538 O 4.302286 9.843372 13.379108 -0.518895 O 2.879704 8.233469 13.988098 -0.588634 O 7.724413 11.372942 1.415056 -0.614245 O 8.128672 10.170600 3.209686 -0.494029 O 5.494593 6.145106 4.143744 -0.605956 O 3.734277 5.671952 2.915136 -0.509923 O 2.094214 4.896628 5.787608 -0.518895 O 3.516796 6.506531 6.396598 -0.588623 O 11.465087 3.367058 9.006556 -0.614205 O 11.060828 4.569400 10.801186 -0.494015 O 0.901906 8.594894 11.735244 -0.605962 O 2.662223 9.068048 10.506636 -0.509924 O 8.490714 2.473372 9.395392 -0.518890 O 9.913296 0.863469 8.786402 -0.588608 O 5.068587 4.002942 6.176444 -0.614225 O 4.664328 2.800600 4.381814 -0.494017 O 7.298407 13.515106 3.447756 -0.605974 O 9.058723 13.041952 4.676364 -0.509932 O 10.698786 12.266628 1.803892 -0.518904 O 9.276204 13.876531 1.194902 -0.588641 O 1.327913 10.737058 13.767944 -0.614223 O 1.732172 11.939400 11.973314 -0.494023 O 11.891093 1.224894 11.039256 -0.605944 O 10.130777 1.698048 12.267864 -0.509922 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 Mn 3.293814 10.581256 11.754679 0.967761 156.241017 0.39739159E+04 0.15269243E+06 23.021253 20.080530 -0.027191 1.775219 0.999844 56.630575 170.011398 0.418933 0.380507 -1.158013 0.009128 -0.001032 -0.009300 0.013072 -0.058845 0.041219 0.042507 -0.011834 0.070109 -0.099306 0.045539 0.053767 26.129581 27.795485 0.524098 -0.631184 25.190482 0.146842 25.402776 4.583910 2 Mn 0.768603 8.648695 13.866178 1.098925 143.641743 0.39180085E+04 0.14943459E+06 22.133419 20.404093 -0.092564 1.787207 0.999832 52.362026 154.655878 0.403014 0.398474 -1.149155 -0.014063 -0.028968 0.000905 0.032214 -0.033146 0.077818 0.033536 -0.075744 -0.057651 -0.115330 0.053866 0.061464 23.566935 23.381449 -0.522207 -0.060740 23.413642 1.209425 23.905713 4.928971 3 Mn 3.102686 4.158744 4.163179 0.967814 156.237820 0.39738100E+04 0.15268730E+06 23.020938 20.080256 -0.027184 1.775226 0.999844 56.629875 170.008534 0.418936 0.380507 -1.158013 -0.009126 0.001039 -0.009308 0.013077 -0.058856 -0.041215 -0.042483 -0.011834 0.070100 -0.099299 0.045555 0.053744 26.129225 27.795128 0.524150 0.631150 25.189966 -0.146837 25.402580 4.583879 4 Mn 5.627897 6.091305 6.274678 1.098862 143.653592 0.39184333E+04 0.14945502E+06 22.134728 20.405290 -0.092611 1.787180 0.999832 52.363943 154.664327 0.402999 0.398478 -1.149151 0.014049 0.028965 0.000886 0.032205 -0.033164 -0.077837 -0.033547 -0.075767 -0.057672 -0.115365 0.053881 0.061484 23.568334 23.382865 -0.522228 0.060787 23.415108 -1.209545 23.907028 4.928983 5 Mn 9.499186 3.211256 11.019821 0.967681 156.244558 0.39740326E+04 0.15269820E+06 23.021698 20.080904 -0.027218 1.775209 0.999844 56.631236 170.014705 0.418926 0.380510 -1.158009 -0.009125 -0.001038 0.009302 0.013072 0.058856 0.041204 -0.042497 -0.011835 0.070136 -0.099303 0.045539 0.053763 26.130094 27.796103 -0.524342 -0.631313 25.190829 -0.146665 25.403352 4.584031 6 Mn 12.024397 1.278695 8.908322 1.098778 143.675526 0.39192059E+04 0.14949207E+06 22.136999 20.407334 -0.092671 1.787132 0.999832 52.367959 154.680839 0.402977 0.398479 -1.149149 0.014019 -0.028948 -0.000873 0.032176 0.033172 0.077846 -0.033549 -0.075776 -0.057645 -0.115377 0.053890 0.061487 23.570796 23.385322 0.522276 -0.060796 23.417460 -1.209698 23.909605 4.928967 7 Mn 9.690314 11.528744 3.428321 0.967827 156.234365 0.39736822E+04 0.15268129E+06 23.020707 20.080017 -0.027194 1.775230 0.999844 56.629000 170.005770 0.418935 0.380510 -1.158010 0.009124 0.001034 0.009299 0.013068 0.058836 -0.041213 0.042489 -0.011831 0.070093 -0.099285 0.045538 0.053747 26.129015 27.794757 -0.524070 0.630953 25.189942 0.146974 25.402345 4.584054 8 Mn 7.165103 13.461305 1.316822 1.099028 143.605358 0.39167105E+04 0.14937216E+06 22.129418 20.400451 -0.092310 1.787324 0.999832 52.356104 154.629836 0.403059 0.398464 -1.149167 -0.014080 0.028981 -0.000919 0.032233 0.033127 -0.077789 0.033513 -0.075738 -0.057657 -0.115287 0.053841 0.061447 23.562646 23.377150 0.522116 0.060710 23.409341 1.209218 23.901448 4.928964 9 H 5.868149 10.382856 0.083506 0.116140 1.266212 0.97486951E+01 0.10059825E+03 1.928727 1.821757 -1.380132 2.221418 0.994241 3.754504 10.791681 0.464939 1.276632 -0.709046 0.011680 0.022966 -0.027440 0.037640 0.000450 -0.005930 -0.010200 -0.000479 0.004512 -0.011200 -0.001261 0.012462 1.969426 1.758338 0.301041 0.053366 2.152695 -0.389467 1.997245 0.000845 10 H 6.534664 8.276510 3.417693 0.119201 1.213647 0.91673352E+01 0.92760430E+02 1.845424 1.743843 -1.347840 2.240577 0.994948 3.611629 10.137703 0.486613 1.243950 -0.716702 0.022189 -0.004759 0.029009 0.036832 -0.004220 0.006914 0.001306 0.006816 0.017880 -0.009730 -0.001015 0.010744 1.883558 1.772928 0.101722 0.356329 1.721814 -0.234390 2.155932 0.000245 11 H 3.649843 7.122368 0.904907 0.127063 1.203807 0.90868177E+01 0.91729752E+02 1.843340 1.743619 -1.277198 2.281237 0.995663 3.518986 9.861346 0.483598 1.254651 -0.715273 -0.026371 -0.027876 -0.009712 0.039583 0.009781 0.001120 0.008259 -0.002940 -0.013744 -0.011681 -0.003144 0.014825 1.879329 1.961037 0.400864 0.257777 1.910311 -0.024415 1.766639 0.000049 12 H 0.528351 4.357144 7.675007 0.116133 1.266336 0.97499311E+01 0.10061466E+03 1.928880 1.821893 -1.380257 2.221351 0.994239 3.754772 10.792809 0.464912 1.276661 -0.709039 -0.011680 -0.022962 -0.027441 0.037639 0.000449 0.005930 0.010198 -0.000475 0.004518 -0.011199 -0.001261 0.012460 1.969587 1.758477 0.301081 -0.053378 2.152877 0.389510 1.997408 0.000846 13 H 12.654836 6.463490 11.009193 0.119201 1.213636 0.91672245E+01 0.92758886E+02 1.845403 1.743824 -1.347843 2.240577 0.994948 3.611596 10.137536 0.486620 1.243938 -0.716705 -0.022189 0.004759 0.029010 0.036832 -0.004220 -0.006914 -0.001306 0.006816 0.017883 -0.009731 -0.001014 0.010745 1.883535 1.772906 0.101718 -0.356322 1.721794 0.234388 2.155905 0.000247 14 H 2.746657 7.617632 8.496407 0.127066 1.203765 0.90864284E+01 0.91724967E+02 1.843313 1.743594 -1.277148 2.281267 0.995664 3.518917 9.861152 0.483596 1.254668 -0.715270 0.026371 0.027878 -0.009713 0.039585 0.009782 -0.001120 -0.008260 -0.002939 -0.013745 -0.011682 -0.003143 0.014825 1.879301 1.961009 0.400858 -0.257770 1.910285 0.024413 1.766610 0.000050 15 H 6.924851 3.012856 7.507994 0.116136 1.266306 0.97496428E+01 0.10061087E+03 1.928846 1.821864 -1.380233 2.221364 0.994240 3.754715 10.792579 0.464917 1.276657 -0.709040 -0.011680 0.022964 0.027439 0.037639 -0.000450 -0.005931 0.010199 -0.000476 0.004513 -0.011199 -0.001261 0.012461 1.969551 1.758448 -0.301073 0.053375 2.152836 0.389498 1.997370 0.000846 16 H 6.258336 0.906510 4.173807 0.119203 1.213596 0.91668257E+01 0.92753669E+02 1.845350 1.743778 -1.347801 2.240600 0.994949 3.611506 10.137157 0.486631 1.243926 -0.716708 -0.022189 -0.004759 -0.029011 0.036833 0.004219 0.006915 -0.001306 0.006816 0.017886 -0.009731 -0.001015 0.010746 1.883480 1.772858 -0.101713 0.356308 1.721744 0.234374 2.155838 0.000245 17 H 9.143157 14.492368 6.686593 0.127059 1.203861 0.90873633E+01 0.91736917E+02 1.843417 1.743688 -1.277251 2.281209 0.995663 3.519106 9.861870 0.483581 1.254674 -0.715268 0.026369 -0.027877 0.009711 0.039583 -0.009781 0.001119 -0.008260 -0.002942 -0.013745 -0.011681 -0.003143 0.014824 1.879409 1.961119 -0.400888 0.257792 1.910394 0.024421 1.766714 0.000050 18 H 12.264649 11.727144 15.099494 0.116139 1.266250 0.97490834E+01 0.10060357E+03 1.928787 1.821810 -1.380184 2.221392 0.994241 3.754605 10.792151 0.464925 1.276655 -0.709041 0.011680 -0.022965 0.027441 0.037640 -0.000450 0.005931 -0.010200 -0.000476 0.004514 -0.011200 -0.001261 0.012461 1.969490 1.758391 -0.301056 -0.053371 2.152767 -0.389486 1.997312 0.000846 19 H 0.138164 13.833490 11.765307 0.119194 1.213740 0.91682317E+01 0.92771845E+02 1.845518 1.743927 -1.347941 2.240519 0.994947 3.611812 10.138372 0.486601 1.243948 -0.716702 0.022188 0.004757 -0.029007 0.036829 0.004218 -0.006913 0.001307 0.006817 0.017878 -0.009729 -0.001014 0.010743 1.883655 1.773016 -0.101733 -0.356353 1.721903 -0.234411 2.156048 0.000245 20 H 10.046343 0.247632 14.278093 0.127064 1.203770 0.90864543E+01 0.91724987E+02 1.843290 1.743574 -1.277169 2.281254 0.995664 3.518912 9.861017 0.483610 1.254636 -0.715277 -0.026372 0.027876 0.009713 0.039584 -0.009781 -0.001120 0.008260 -0.002937 -0.013748 -0.011682 -0.003143 0.014825 1.879276 1.960981 -0.400847 -0.257766 1.910257 -0.024412 1.766590 0.000049 21 C 3.873720 8.960446 14.180922 0.627679 23.807949 0.24597346E+03 0.50598218E+04 7.661408 5.562839 -0.065031 2.041554 0.999389 21.767530 60.247820 0.631136 0.471776 -1.022444 -0.026385 -0.015351 -0.070701 0.077009 -0.052773 -0.051235 0.060434 -0.062606 -0.099302 -0.078296 -0.040011 0.118307 9.510597 9.625675 0.854910 4.676929 6.593501 -2.129687 12.312616 0.024085 22 C 4.648976 8.774722 0.264184 -0.023795 40.886985 0.42633124E+03 0.98659292E+04 10.188764 6.780460 0.147314 2.057127 0.999285 26.677087 73.425346 0.654505 0.404392 -1.083786 0.038925 -0.014313 0.033123 0.053077 0.005959 -0.013813 0.002568 -0.005296 -0.017375 -0.018309 0.005460 0.012849 13.617775 12.647451 2.022124 7.246627 10.366919 -3.182139 17.838955 -0.000115 23 C 5.662182 9.662070 0.634649 -0.112558 36.120529 0.43952279E+03 0.10426409E+05 9.671299 7.118902 -0.184733 1.907663 0.999484 30.090233 88.687546 0.597141 0.432390 -1.047662 0.007869 -0.034010 -0.002034 0.034968 -0.032796 -0.053345 -0.002701 0.016745 0.001320 -0.061347 -0.003622 0.064969 11.658084 12.709823 4.156963 5.667092 9.766111 0.015123 12.498319 0.010690 24 C 6.355562 9.480768 1.805259 -0.031122 40.401287 0.41927951E+03 0.96739371E+04 10.110517 6.725025 0.090260 2.036756 0.999328 26.790899 73.917415 0.656283 0.404497 -1.082420 -0.026496 -0.040473 -0.017424 0.051417 -0.007299 -0.011471 -0.003498 0.006701 0.029748 -0.016557 -0.000466 0.017023 13.466916 14.272536 7.621869 3.748933 14.863085 -0.945823 11.265128 -0.001339 25 C 6.054927 8.406222 2.632732 -0.105400 35.642105 0.43037041E+03 0.10134905E+05 9.557914 7.022368 -0.126093 1.930607 0.999388 29.603445 86.353472 0.605303 0.429691 -1.051460 -0.001298 0.000175 -0.026472 0.026504 -0.052634 -0.013071 0.029981 0.032756 0.024421 -0.063361 -0.002187 0.065548 11.609469 10.313920 5.781515 0.559321 14.673954 -3.635301 9.840532 0.010439 26 C 5.039163 7.523296 2.286560 -0.022314 39.610352 0.41038973E+03 0.94057485E+04 9.964166 6.639254 0.143046 2.058297 0.999361 26.428290 72.359541 0.663492 0.402785 -1.085006 0.013447 0.032300 -0.034801 0.049348 -0.006679 0.000392 0.012216 0.020028 -0.023790 -0.019946 0.003411 0.016535 13.385363 9.422930 3.907427 1.258324 15.592691 -7.166957 15.140467 0.000788 27 C 4.338106 7.707546 1.125060 -0.099953 35.437505 0.42620534E+03 0.10013290E+05 9.524401 6.992925 -0.137671 1.930131 0.999481 29.431529 85.774843 0.605924 0.430259 -1.051024 0.027049 0.003073 -0.000783 0.027235 -0.012861 -0.033009 0.049296 -0.002375 -0.062205 -0.062270 -0.002044 0.064314 11.586091 8.406503 1.106900 3.317943 10.966204 -5.414025 15.385566 0.010276 28 C 7.473671 10.412336 2.178761 0.615274 23.747872 0.24329748E+03 0.49941250E+04 7.649700 5.522426 -0.040415 2.048798 0.999524 21.855897 60.547410 0.634791 0.470060 -1.022757 0.063732 0.035677 -0.003840 0.073139 -0.063526 -0.072846 0.040224 0.014219 0.049530 -0.079475 -0.040748 0.120223 9.567613 10.475215 5.356712 2.442683 10.892886 -0.060271 7.334739 0.024312 29 C 4.738527 6.358836 3.200576 0.640294 22.977707 0.23255261E+03 0.47165736E+04 7.484455 5.404542 -0.059144 2.051310 0.999394 21.358792 58.678002 0.641170 0.471007 -1.022978 0.005085 -0.062359 0.037592 0.072991 -0.063110 -0.043358 0.069361 0.013638 -0.029315 -0.078155 -0.039731 0.117886 9.392027 6.998458 2.273737 0.380787 10.795207 -5.169986 10.382417 0.021182 30 C 2.522780 5.779554 6.589422 0.627679 23.807755 0.24597146E+03 0.50597699E+04 7.661362 5.562814 -0.065008 2.041563 0.999389 21.767441 60.247490 0.631138 0.471776 -1.022444 0.026382 0.015355 -0.070705 0.077013 -0.052775 0.051234 -0.060434 -0.062601 -0.099300 -0.078294 -0.040013 0.118307 9.510529 9.625651 0.854932 -4.676898 6.593453 2.129628 12.312481 0.024081 31 C 1.747524 5.965278 7.855684 -0.023790 40.886653 0.42632707E+03 0.98658077E+04 10.188718 6.780431 0.147347 2.057140 0.999285 26.676921 73.424782 0.654506 0.404392 -1.083786 -0.038931 0.014318 0.033118 0.053079 0.005957 0.013817 -0.002571 -0.005293 -0.017377 -0.018312 0.005462 0.012850 13.617703 12.647424 2.022191 -7.246555 10.366923 3.182077 17.838763 -0.000063 32 C 0.734318 5.077930 8.226149 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0.43825829E+03 0.10023801E+05 7.497399 6.454661 0.420642 2.214135 0.997030 26.121509 67.259634 0.751200 0.356491 -1.139506 0.009946 0.004566 -0.008255 0.013708 -0.032074 -0.007328 -0.032676 0.051649 0.100700 -0.068464 0.022122 0.046341 8.232158 9.274412 2.074176 -3.390707 7.007096 -0.353686 8.414964 0.040640 71 O 0.901906 8.594894 11.735244 -0.605962 34.267238 0.49853862E+03 0.11776707E+05 8.310775 6.837744 0.471373 2.186831 0.998494 28.040168 73.391906 0.737264 0.351688 -1.143295 0.014101 0.018738 -0.076751 0.080254 -0.062669 0.004205 -0.029656 0.009303 0.034035 -0.072957 0.005645 0.067312 9.645508 6.973831 -0.757331 -2.362728 8.227112 4.519543 13.735582 0.053398 72 O 2.662223 9.068048 10.506636 -0.509924 30.318492 0.44676771E+03 0.10253329E+05 7.677202 6.492618 0.436113 2.218882 0.996637 26.158092 67.161408 0.754282 0.353826 -1.143242 -0.013669 -0.004475 -0.008491 0.016702 0.012397 0.029180 -0.039532 0.026201 -0.106308 -0.069540 0.027396 0.042145 8.582782 8.557764 3.935873 0.615459 10.153523 2.263908 7.037060 0.049469 73 O 8.490714 2.473372 9.395392 -0.518890 32.220179 0.47995614E+03 0.11224807E+05 8.029543 6.760661 0.369173 2.187282 0.997106 26.713409 69.453371 0.733366 0.357115 -1.139513 -0.012138 -0.025791 -0.005729 0.029075 0.024891 -0.042891 0.012551 -0.068082 0.015607 -0.070971 0.031226 0.039745 8.976632 6.896204 0.110777 1.558855 7.955442 4.093849 12.078249 0.044946 74 O 9.913296 0.863469 8.786402 -0.588608 32.262112 0.48102444E+03 0.11250094E+05 7.956110 6.696821 0.541410 2.216231 0.998415 27.665909 71.806597 0.749058 0.349624 -1.146174 -0.083874 -0.013094 0.026609 0.088963 0.007582 -0.012070 -0.055413 -0.001975 -0.152318 -0.080216 0.020556 0.059660 9.036511 12.330177 -1.852322 3.989300 6.831733 -0.609014 7.947622 0.052389 75 O 5.068587 4.002942 6.176444 -0.614225 36.559897 0.55425675E+03 0.13448283E+05 8.727783 7.250885 0.339717 2.135646 0.998170 28.697751 76.198793 0.709656 0.355715 -1.139711 -0.037375 -0.080506 0.002067 0.088782 0.017278 -0.067915 0.007688 -0.046437 0.011948 -0.083279 0.023764 0.059515 10.110742 8.441531 -4.415333 -0.828514 14.484359 2.449183 7.406336 0.048884 76 O 4.664328 2.800600 4.381814 -0.494017 29.133008 0.43826089E+03 0.10023875E+05 7.497428 6.454679 0.420650 2.214134 0.997031 26.121642 67.260030 0.751200 0.356490 -1.139506 0.009952 -0.004572 0.008251 0.013712 0.032074 0.007328 -0.032672 0.051646 0.100704 -0.068461 0.022121 0.046340 8.232200 9.274479 -2.074200 3.390741 7.007118 -0.353703 8.415004 0.040634 77 O 7.298407 13.515106 3.447756 -0.605974 34.266560 0.49852604E+03 0.11776325E+05 8.310662 6.837649 0.471453 2.186858 0.998495 28.039983 73.390959 0.737271 0.351688 -1.143297 0.014110 -0.018742 0.076747 0.080253 0.062669 -0.004209 -0.029654 0.009296 0.034023 -0.072953 0.005640 0.067313 9.645380 6.973744 0.757339 2.362733 8.226960 4.519465 13.735436 0.053394 78 O 9.058723 13.041952 4.676364 -0.509932 30.319324 0.44678166E+03 0.10253733E+05 7.677351 6.492723 0.436137 2.218883 0.996637 26.158410 67.162553 0.754275 0.353826 -1.143242 -0.013676 0.004474 0.008484 0.016704 -0.012398 -0.029178 -0.039532 0.026197 -0.106299 -0.069538 0.027397 0.042141 8.582976 8.557915 -3.935982 -0.615519 10.153783 2.264031 7.037230 0.049451 79 O 10.698786 12.266628 1.803892 -0.518904 32.220635 0.47996368E+03 0.11225026E+05 8.029622 6.760714 0.369204 2.187286 0.997107 26.713613 69.454005 0.733363 0.357115 -1.139513 0.012137 0.025793 -0.005734 0.029077 0.024889 0.042891 -0.012551 -0.068077 0.015599 -0.070968 0.031226 0.039743 8.976740 6.896254 0.110808 -1.558914 7.955516 -4.093914 12.078448 0.044925 80 O 9.276204 13.876531 1.194902 -0.588641 32.260636 0.48099947E+03 0.11249338E+05 7.955818 6.696607 0.541544 2.216274 0.998415 27.665650 71.804837 0.749079 0.349620 -1.146180 0.083873 0.013101 0.026608 0.088962 0.007578 0.012077 0.055418 -0.001991 -0.152317 -0.080219 0.020551 0.059668 9.036138 12.329661 -1.852254 -3.989057 6.831491 0.608994 7.947260 0.052384 81 O 1.327913 10.737058 13.767944 -0.614223 36.558980 0.55423936E+03 0.13447743E+05 8.727612 7.250749 0.339760 2.135663 0.998170 28.697471 76.197476 0.709667 0.355713 -1.139713 0.037379 0.080510 0.002076 0.088788 0.017283 0.067915 -0.007688 -0.046436 0.011954 -0.083280 0.023763 0.059517 10.110534 8.441304 -4.415195 0.828523 14.484069 -2.449194 7.406228 0.048880 82 O 1.732172 11.939400 11.973314 -0.494023 29.133740 0.43827470E+03 0.10024275E+05 7.497565 6.454792 0.420645 2.214128 0.997031 26.121912 67.261104 0.751191 0.356492 -1.139504 -0.009947 0.004569 0.008262 0.013715 0.032073 -0.007326 0.032679 0.051652 0.100689 -0.068464 0.022122 0.046341 8.232357 9.274661 -2.074295 -3.390788 7.007293 0.353722 8.415117 0.040633 83 O 11.891093 1.224894 11.039256 -0.605944 34.268450 0.49855818E+03 0.11777299E+05 8.310986 6.837891 0.471324 2.186810 0.998494 28.040516 73.393519 0.737253 0.351690 -1.143293 -0.014125 0.018740 0.076746 0.080253 0.062666 0.004210 0.029648 0.009283 0.034058 -0.072952 0.005647 0.067305 9.645793 6.973985 0.757342 -2.362764 8.227390 -4.519756 13.736003 0.053399 84 O 10.130777 1.698048 12.267864 -0.509922 30.317746 0.44675415E+03 0.10252933E+05 7.677049 6.492497 0.436141 2.218897 0.996637 26.157811 67.160242 0.754294 0.353823 -1.143245 0.013663 -0.004475 0.008485 0.016694 -0.012397 0.029178 0.039535 0.026202 -0.106315 -0.069543 0.027398 0.042145 8.582598 8.557620 -3.935791 0.615432 10.153272 -2.263813 7.036902 0.049470 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 39.999293 The total net atomic charge of the unit cell is 0.000000 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= 298769 The rms potential error without charges in kcal/mol is= 9.16888 The rms potential error with partial charges in kcal/mol is= 1.80550 The RRMSE value at monopole order= 0.19692 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.79973 The RRMSE value at monopole order with cloud penetration is= 0.19629 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.56151 The RRMSE value at dipole order= 0.06124 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.55366 The RRMSE value at dipole order with cloud penetration= 0.06038 ****************************************************** 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.