80 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 15.490100 0.000000 0.000000 }, { 0.000000 15.490100 0.000000 }, { 0.000000 0.000000 15.490100 }] Mn 13.220800 5.475750 2.269300 1.196083 Mn 10.014350 10.014350 10.014350 1.196074 Mn 2.269300 13.220800 5.475750 1.196207 Mn 5.475750 2.269300 13.220800 1.196097 Cr 9.252237 6.237863 13.982913 1.216725 Cr 13.982913 9.252237 6.237863 1.217081 Cr 6.237863 13.982913 9.252237 1.217075 Cr 1.507187 1.507187 1.507187 1.216976 C 11.818946 5.855258 15.381669 0.504848 C 10.765619 5.808787 1.022347 0.476095 C 11.416204 9.634842 7.636619 0.504852 C 12.469531 9.681312 8.767397 0.476100 C 3.671154 13.600308 7.853481 0.504841 C 4.724480 13.553838 6.722703 0.476092 C 4.073896 1.889792 0.108431 0.504850 C 3.020570 1.936262 14.467753 0.476101 C 15.381669 11.818946 5.855258 0.504842 C 1.022347 10.765619 5.808787 0.476088 C 7.636619 11.416204 9.634842 0.504855 C 8.767397 12.469531 9.681312 0.476100 C 7.853481 3.671154 13.600308 0.504848 C 6.722703 4.724480 13.553838 0.476092 C 0.108431 4.073896 1.889792 0.504855 C 14.467753 3.020570 1.936262 0.476096 C 5.855258 15.381669 11.818946 0.504856 C 5.808787 1.022347 10.765619 0.476100 C 9.634842 7.636619 11.416204 0.504852 C 9.681312 8.767397 12.469531 0.476097 C 13.600308 7.853481 3.671154 0.504855 C 13.553838 6.722703 4.724480 0.476104 C 1.889792 0.108431 4.073896 0.504844 C 1.936262 14.467753 3.020570 0.476092 O 13.044213 5.666279 0.314449 -0.451079 O 11.245813 5.565593 2.219731 -0.432300 O 11.462674 5.999316 14.247794 -0.440667 O 9.572882 6.034943 0.734231 -0.461251 O 10.190937 9.823821 8.059499 -0.451076 O 11.989337 9.924507 9.964781 -0.432283 O 11.772476 9.490784 6.502744 -0.440676 O 13.662268 9.455157 8.479281 -0.461269 O 2.445887 13.411329 7.430601 -0.451109 O 4.244287 13.310643 5.525319 -0.432333 O 4.027426 13.744366 8.987356 -0.440634 O 5.917218 13.779993 7.010819 -0.461220 O 5.299163 2.078771 15.175651 -0.451082 O 3.500763 2.179457 13.270369 -0.432314 O 3.717624 1.745734 1.242306 -0.440671 O 1.827832 1.710107 14.755869 -0.461250 O 0.314449 13.044213 5.666279 -0.451112 O 2.219731 11.245813 5.565593 -0.432321 O 14.247794 11.462674 5.999316 -0.440629 O 0.734231 9.572882 6.034943 -0.461222 O 8.059499 10.190937 9.823821 -0.451074 O 9.964781 11.989337 9.924507 -0.432284 O 6.502744 11.772476 9.490784 -0.440685 O 8.479281 13.662268 9.455157 -0.461268 O 7.430601 2.445887 13.411329 -0.451092 O 5.525319 4.244287 13.310643 -0.432294 O 8.987356 4.027426 13.744366 -0.440662 O 7.010819 5.917218 13.779993 -0.461249 O 15.175651 5.299163 2.078771 -0.451098 O 13.270369 3.500763 2.179457 -0.432284 O 1.242306 3.717624 1.745734 -0.440670 O 14.755869 1.827832 1.710107 -0.461263 O 5.666279 0.314449 13.044213 -0.451102 O 5.565593 2.219731 11.245813 -0.432304 O 5.999316 14.247794 11.462674 -0.440667 O 6.034943 0.734231 9.572882 -0.461256 O 9.823821 8.059499 10.190937 -0.451082 O 9.924507 9.964781 11.989337 -0.432288 O 9.490784 6.502744 11.772476 -0.440672 O 9.455157 8.479281 13.662268 -0.461257 O 13.411329 7.430601 2.445887 -0.451088 O 13.310643 5.525319 4.244287 -0.432304 O 13.744366 8.987356 4.027426 -0.440673 O 13.779993 7.010819 5.917218 -0.461257 O 2.078771 15.175651 5.299163 -0.451117 O 2.179457 13.270369 3.500763 -0.432336 O 1.745734 1.242306 3.717624 -0.440632 O 1.710107 14.755869 1.827832 -0.461216 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 13.220800 5.475750 2.269300 1.196083 137.497408 0.26691597E+04 0.92090555E+05 20.110112 15.728673 0.082531 1.872314 0.997794 49.469469 137.024458 0.510769 0.347569 -1.194239 -0.007483 -0.007483 0.007484 0.012961 0.062135 -0.062135 -0.062136 0.000001 -0.000004 -0.062136 -0.062134 0.124270 25.961318 25.961215 -6.472191 6.472173 25.961435 6.472282 25.961305 3.290274 2 Mn 10.014350 10.014350 10.014350 1.196074 137.498966 0.26691947E+04 0.92092158E+05 20.110322 15.728823 0.082511 1.872306 0.997794 49.469823 137.026175 0.510764 0.347571 -1.194236 0.007484 0.007484 0.007483 0.012962 0.062136 0.062135 0.062133 0.000004 -0.000004 -0.062135 -0.062134 0.124270 25.961609 25.961709 -6.472294 -6.472373 25.961478 -6.472221 25.961640 3.290252 3 Mn 2.269300 13.220800 5.475750 1.196207 137.489817 0.26689347E+04 0.92080653E+05 20.109268 15.727899 0.082548 1.872337 0.997794 49.467543 137.016568 0.510788 0.347564 -1.194246 0.007482 -0.007482 -0.007481 0.012959 -0.062124 -0.062125 0.062124 0.000002 -0.000001 -0.062125 -0.062124 0.124249 25.960436 25.960451 6.472113 6.472007 25.960476 -6.472027 25.960382 3.290211 4 Mn 5.475750 2.269300 13.220800 1.196097 137.496035 0.26691275E+04 0.92089121E+05 20.109950 15.728555 0.082542 1.872320 0.997794 49.469166 137.023145 0.510773 0.347568 -1.194240 -0.007483 0.007483 -0.007484 0.012961 -0.062133 0.062135 -0.062134 0.000001 -0.000000 -0.062135 -0.062133 0.124268 25.961094 25.961022 6.472124 -6.472169 25.961065 6.472155 25.961194 3.290281 5 Cr 9.252237 6.237863 13.982913 1.216725 99.904911 0.20202723E+04 0.64365553E+05 17.419442 14.678481 1.315181 2.270492 0.997032 44.826429 115.469821 0.480705 0.399930 -1.164692 -0.011493 0.011492 0.011493 0.019906 -0.046259 -0.046266 0.046260 -0.000002 0.000002 -0.046266 -0.046257 0.092523 21.551628 21.551655 5.364232 5.364217 21.551621 -5.364200 21.551609 3.617318 6 Cr 13.982913 9.252237 6.237863 1.217081 99.893174 0.20199610E+04 0.64353078E+05 17.418093 14.677331 1.315351 2.270577 0.997031 44.823403 115.459284 0.480726 0.399929 -1.164695 0.011490 -0.011490 0.011491 0.019902 -0.046245 0.046239 -0.046247 0.000000 0.000006 -0.046249 -0.046238 0.092487 21.550016 21.550158 5.363953 -5.363815 21.550014 5.363685 21.549877 3.617027 7 Cr 6.237863 13.982913 9.252237 1.217075 99.891970 0.20199372E+04 0.64352111E+05 17.417937 14.677234 1.315364 2.270582 0.997031 44.823218 115.458496 0.480728 0.399928 -1.164695 0.011490 0.011489 -0.011491 0.019902 0.046244 -0.046237 -0.046240 -0.000001 0.000002 -0.046245 -0.046236 0.092481 21.549769 21.549844 -5.363647 5.363854 21.549667 5.363692 21.549795 3.617039 8 Cr 1.507187 1.507187 1.507187 1.216976 99.896806 0.20200584E+04 0.64357000E+05 17.418536 14.677713 1.315284 2.270547 0.997031 44.824292 115.462548 0.480718 0.399930 -1.164693 -0.011492 -0.011490 -0.011492 0.019904 0.046245 0.046245 0.046243 0.000002 0.000004 -0.046245 -0.046244 0.092489 21.550542 21.550492 -5.363921 -5.363872 21.550588 -5.364044 21.550546 3.617116 9 C 11.818946 5.855258 15.381669 0.504848 25.317015 0.26523503E+03 0.55152900E+04 7.708779 5.671862 0.313172 2.165493 0.999765 22.103389 59.912782 0.647615 0.454833 -1.040173 0.112907 0.004283 -0.099446 0.150519 0.027944 -0.011819 0.032865 -0.224850 -0.277975 -0.103578 -0.062373 0.165951 9.466839 11.236922 -1.099983 4.462324 4.487335 -1.313888 12.676262 0.013286 10 C 10.765619 5.808787 1.022347 0.476095 25.905826 0.29111979E+03 0.61834978E+04 7.806212 5.920816 0.299217 2.149349 0.999734 22.679040 61.717209 0.638588 0.451568 -1.044174 -0.097566 -0.008797 0.121503 0.156075 0.031161 -0.011809 0.035533 -0.243025 -0.199396 -0.100907 -0.062749 0.163656 9.321732 12.567995 -1.055545 3.864310 4.487277 -0.962894 10.909925 0.013570 11 C 11.416204 9.634842 7.636619 0.504852 25.317261 0.26523699E+03 0.55153498E+04 7.708859 5.671903 0.313124 2.165475 0.999765 22.103552 59.913638 0.647608 0.454836 -1.040170 -0.112906 -0.004280 -0.099447 0.150519 0.027943 0.011820 -0.032866 -0.224852 -0.277973 -0.103578 -0.062373 0.165952 9.466959 11.237105 -1.099998 -4.462398 4.487376 1.313904 12.676397 0.013280 12 C 12.469531 9.681312 8.767397 0.476100 25.906011 0.29112124E+03 0.61835450E+04 7.806277 5.920849 0.299176 2.149335 0.999734 22.679164 61.717914 0.638583 0.451570 -1.044171 0.097567 0.008798 0.121501 0.156075 0.031160 0.011810 -0.035533 -0.243022 -0.199406 -0.100907 -0.062750 0.163656 9.321827 12.568146 -1.055548 -3.864361 4.487306 0.962899 10.910028 0.013562 13 C 3.671154 13.600308 7.853481 0.504841 25.318104 0.26524639E+03 0.55156033E+04 7.709051 5.672021 0.313000 2.165426 0.999765 22.104051 59.915627 0.647597 0.454839 -1.040166 -0.112907 0.004281 0.099443 0.150516 -0.027944 -0.011822 -0.032867 -0.224849 -0.278007 -0.103588 -0.062368 0.165956 9.467221 11.237396 1.100043 4.462549 4.487481 1.313957 12.676786 0.013274 14 C 4.724480 13.553838 6.722703 0.476092 25.906836 0.29113127E+03 0.61838221E+04 7.806468 5.920971 0.299056 2.149287 0.999734 22.679650 61.719906 0.638572 0.451573 -1.044168 0.097563 -0.008798 -0.121502 0.156073 -0.031164 -0.011810 -0.035534 -0.243041 -0.199380 -0.100916 -0.062746 0.163662 9.322078 12.568500 1.055588 3.864486 4.487406 0.962933 10.910327 0.013555 15 C 4.073896 1.889792 0.108431 0.504850 25.317185 0.26523627E+03 0.55153276E+04 7.708830 5.671886 0.313139 2.165480 0.999765 22.103504 59.913346 0.647611 0.454835 -1.040171 0.112907 -0.004283 0.099447 0.150519 -0.027944 0.011821 0.032867 -0.224850 -0.277980 -0.103581 -0.062372 0.165952 9.466919 11.237000 1.100002 -4.462377 4.487366 -1.313915 12.676391 0.013291 16 C 3.020570 1.936262 14.467753 0.476101 25.905695 0.29111795E+03 0.61834509E+04 7.806193 5.920802 0.299217 2.149351 0.999734 22.678979 61.717066 0.638588 0.451568 -1.044174 -0.097566 0.008796 -0.121504 0.156076 -0.031161 0.011810 0.035534 -0.243029 -0.199392 -0.100910 -0.062748 0.163658 9.321708 12.567925 1.055540 -3.864282 4.487268 -0.962901 10.909932 0.013575 17 C 15.381669 11.818946 5.855258 0.504842 25.318238 0.26524785E+03 0.55156443E+04 7.709088 5.672043 0.312977 2.165417 0.999765 22.104134 59.916016 0.647595 0.454840 -1.040165 -0.099442 0.112907 0.004283 0.150516 -0.011821 0.032867 0.027944 -0.026582 0.476282 -0.103589 -0.062369 0.165957 9.467270 12.676856 4.462572 -1.313961 11.237458 -1.100045 4.487497 0.013285 18 C 1.022347 10.765619 5.808787 0.476088 25.907388 0.29113773E+03 0.61840011E+04 7.806596 5.921050 0.298991 2.149261 0.999734 22.679975 61.721240 0.638565 0.451575 -1.044165 0.121501 -0.097563 -0.008797 0.156072 -0.011809 0.035534 0.031164 0.021829 0.464255 -0.100916 -0.062748 0.163664 9.322249 10.910541 3.864594 -0.962952 12.568737 -1.055606 4.487470 0.013567 19 C 7.636619 11.416204 9.634842 0.504855 25.316858 0.26523253E+03 0.55152288E+04 7.708764 5.671845 0.313172 2.165495 0.999765 22.103314 59.912658 0.647614 0.454834 -1.040171 -0.099447 -0.112907 -0.004284 0.150520 0.011821 -0.032865 0.027945 -0.026559 0.476261 -0.103577 -0.062373 0.165951 9.466829 12.676272 -4.462317 1.313896 11.236886 -1.099984 4.487330 0.013280 20 C 8.767397 12.469531 9.681312 0.476100 25.905890 0.29112012E+03 0.61835109E+04 7.806237 5.920828 0.299199 2.149343 0.999734 22.679088 61.717507 0.638586 0.451569 -1.044173 0.121503 0.097567 0.008794 0.156076 0.011811 -0.035536 0.031159 0.021809 0.464234 -0.100907 -0.062749 0.163656 9.321770 10.909997 -3.864330 0.962905 12.568022 -1.055544 4.487290 0.013563 21 C 7.853481 3.671154 13.600308 0.504848 25.316925 0.26523404E+03 0.55152636E+04 7.708756 5.671849 0.313181 2.165496 0.999765 22.103348 59.912612 0.647616 0.454832 -1.040173 0.099445 -0.112908 0.004283 0.150519 -0.011819 -0.032865 -0.027944 -0.026567 0.476259 -0.103579 -0.062371 0.165950 9.466807 12.676215 4.462294 1.313884 11.236882 1.099981 4.487323 0.013281 22 C 6.722703 4.724480 13.553838 0.476092 25.906116 0.29112344E+03 0.61835976E+04 7.806277 5.920859 0.299184 2.149335 0.999734 22.679208 61.717871 0.638585 0.451568 -1.044173 -0.121502 0.097566 -0.008797 0.156074 -0.011809 -0.035533 -0.031161 0.021814 0.464233 -0.100907 -0.062749 0.163656 9.321816 10.910024 3.864352 0.962905 12.568113 1.055556 4.487311 0.013564 23 C 0.108431 4.073896 1.889792 0.504855 25.316682 0.26523084E+03 0.55151821E+04 7.708719 5.671821 0.313195 2.165505 0.999765 22.103212 59.912217 0.647617 0.454833 -1.040173 0.099447 0.112908 -0.004280 0.150520 0.011820 0.032866 -0.027943 -0.026565 0.476262 -0.103579 -0.062371 0.165951 9.466762 12.676125 -4.462267 -1.313873 11.236860 1.099973 4.487302 0.013284 24 C 14.467753 3.020570 1.936262 0.476096 25.906168 0.29112349E+03 0.61836031E+04 7.806301 5.920868 0.299166 2.149329 0.999734 22.679240 61.718113 0.638582 0.451570 -1.044172 -0.121502 -0.097568 0.008798 0.156076 0.011811 0.035533 -0.031160 0.021811 0.464236 -0.100908 -0.062748 0.163656 9.321858 10.910061 -3.864386 -0.962905 12.568193 1.055557 4.487322 0.013566 25 C 5.855258 15.381669 11.818946 0.504856 25.316807 0.26523231E+03 0.55152210E+04 7.708744 5.671837 0.313170 2.165494 0.999765 22.103289 59.912497 0.647616 0.454833 -1.040172 0.004282 -0.099447 0.112908 0.150520 0.032866 0.027943 -0.011821 0.251412 -0.198278 -0.103580 -0.062369 0.165949 9.466795 4.487315 -1.313878 -1.099974 12.676172 4.462287 11.236898 0.013277 26 C 5.808787 1.022347 10.765619 0.476100 25.905979 0.29112103E+03 0.61835365E+04 7.806258 5.920839 0.299176 2.149334 0.999734 22.679146 61.717745 0.638585 0.451569 -1.044173 -0.008799 0.121503 -0.097567 0.156076 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0.052092 0.097880 -0.131606 -0.088225 0.012012 0.076213 8.777516 4.988425 -1.628330 -0.764115 12.991566 4.482902 8.352557 -0.006013 68 O 6.034943 0.734231 9.572882 -0.461256 27.262698 0.37024211E+03 0.81019120E+04 7.078627 5.841585 0.654714 2.273646 0.999361 25.842022 64.651249 0.809837 0.345626 -1.150711 -0.006118 0.084681 0.015634 0.086329 0.007848 -0.009130 0.054915 0.114032 -0.002449 -0.091191 0.032365 0.058826 8.199070 4.784537 -0.440849 -0.804493 7.691955 3.388974 12.120717 -0.002450 69 O 9.823821 8.059499 10.190937 -0.451082 29.542158 0.39094387E+03 0.86619252E+04 7.517782 6.015581 0.482978 2.231257 0.998981 25.504006 63.958147 0.796405 0.347114 -1.150824 -0.022251 -0.058844 0.017269 0.065237 -0.002288 -0.000713 -0.077951 0.013225 -0.000666 -0.081428 0.006759 0.074669 9.111163 5.208157 0.900985 -1.639384 9.703767 -4.814866 12.421565 0.003544 70 O 9.924507 9.964781 11.989337 -0.432288 27.577217 0.37481574E+03 0.82193530E+04 7.163369 5.885651 0.517586 2.247901 0.998970 25.240747 63.016817 0.805905 0.346579 -1.151018 0.005248 -0.015728 0.067079 0.069098 0.016792 -0.014539 -0.077624 0.020704 -0.011470 -0.083830 0.004951 0.078879 8.409659 4.842740 0.698138 -0.646663 10.847097 -4.085526 9.539140 0.008946 71 O 9.490784 6.502744 11.772476 -0.440672 28.043753 0.35398115E+03 0.76686572E+04 7.257923 5.742399 0.593585 2.268327 0.999224 25.253210 63.105091 0.809336 0.349332 -1.146290 0.020724 0.010265 -0.076739 0.080148 -0.012407 0.012737 -0.052091 0.097877 -0.131594 -0.088222 0.012011 0.076211 8.777239 4.988293 1.628274 -0.764094 12.991156 -4.482729 8.352269 -0.006005 72 O 9.455157 8.479281 13.662268 -0.461257 27.261003 0.37021410E+03 0.81011386E+04 7.078320 5.841350 0.654792 2.273691 0.999360 25.841256 64.648508 0.809857 0.345625 -1.150714 0.006116 0.084677 -0.015633 0.086325 -0.007846 -0.009132 -0.054918 0.114023 -0.002444 -0.091190 0.032368 0.058822 8.198692 4.784356 0.440838 -0.804470 7.691584 -3.388771 12.120136 -0.002445 73 O 13.411329 7.430601 2.445887 -0.451088 29.542323 0.39094492E+03 0.86619533E+04 7.517808 6.015583 0.482987 2.231259 0.998981 25.504058 63.958275 0.796406 0.347113 -1.150825 0.022252 0.058846 0.017271 0.065241 -0.002287 0.000713 0.077952 0.013227 -0.000672 -0.081430 0.006761 0.074669 9.111219 5.208164 0.900998 1.639394 9.703856 4.814939 12.421639 0.003542 74 O 13.310643 5.525319 4.244287 -0.432304 27.577132 0.37481354E+03 0.82192915E+04 7.163354 5.885632 0.517594 2.247905 0.998970 25.240698 63.016613 0.805907 0.346579 -1.151019 -0.005247 0.015726 0.067083 0.069101 0.016791 0.014539 0.077622 0.020710 -0.011476 -0.083830 0.004954 0.078875 8.409654 4.842725 0.698146 0.646660 10.847138 4.085541 9.539098 0.008948 75 O 13.744366 8.987356 4.027426 -0.440673 28.046009 0.35401429E+03 0.76695641E+04 7.258332 5.742687 0.593503 2.268278 0.999224 25.254140 63.108446 0.809311 0.349334 -1.146287 -0.020723 -0.010270 -0.076741 0.080150 -0.012406 -0.012738 0.052093 0.097886 -0.131601 -0.088226 0.012010 0.076216 8.777787 4.988555 1.628411 0.764163 12.992006 4.483082 8.352799 -0.006018 76 O 13.779993 7.010819 5.917218 -0.461257 27.262584 0.37024065E+03 0.81018703E+04 7.078601 5.841568 0.654744 2.273657 0.999361 25.841990 64.651087 0.809839 0.345626 -1.150712 -0.006115 -0.084681 -0.015636 0.086329 -0.007851 0.009130 0.054918 0.114032 -0.002447 -0.091195 0.032368 0.058826 8.199031 4.784522 0.440863 0.804496 7.691941 3.388943 12.120631 -0.002452 77 O 2.078771 15.175651 5.299163 -0.451117 29.543859 0.39096753E+03 0.86625902E+04 7.518104 6.015788 0.482932 2.231233 0.998981 25.504553 63.960272 0.796386 0.347117 -1.150820 -0.022252 0.058858 -0.017269 0.065250 0.002287 0.000713 -0.077944 0.013230 -0.000680 -0.081423 0.006763 0.074660 9.111621 5.208348 -0.901040 1.639479 9.704307 -4.815205 12.422207 0.003546 78 O 2.179457 13.270369 3.500763 -0.432336 27.578709 0.37483777E+03 0.82199656E+04 7.163659 5.885849 0.517515 2.247868 0.998970 25.241275 63.018848 0.805885 0.346582 -1.151015 0.005245 0.015725 -0.067095 0.069112 -0.016788 0.014534 -0.077612 0.020714 -0.011473 -0.083821 0.004958 0.078863 8.410051 4.842901 -0.698169 0.646693 10.847629 -4.085802 9.539623 0.008953 79 O 1.745734 1.242306 3.717624 -0.440632 28.045944 0.35401290E+03 0.76695167E+04 7.258250 5.742615 0.593596 2.268295 0.999224 25.254388 63.108733 0.809330 0.349327 -1.146295 0.020722 -0.010283 0.076728 0.080140 0.012403 -0.012736 -0.052112 0.097881 -0.131578 -0.088241 0.012031 0.076210 8.777694 4.988493 -1.628376 0.764144 12.991882 -4.483039 8.352706 -0.006013 80 O 1.710107 14.755869 1.827832 -0.461216 27.263363 0.37025236E+03 0.81021851E+04 7.078677 5.841608 0.654737 2.273633 0.999361 25.842608 64.652724 0.809848 0.345620 -1.150718 0.006119 -0.084665 0.015650 0.086316 0.007844 0.009131 -0.054938 0.114019 -0.002452 -0.091207 0.032385 0.058821 8.199148 4.784561 -0.440866 0.804513 7.692022 -3.389031 12.120860 -0.002448 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 27.999967 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= 664264 The rms potential error without charges in kcal/mol is= 2.06650 The rms potential error with partial charges in kcal/mol is= 0.37684 The RRMSE value at monopole order= 0.18236 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.37731 The RRMSE value at monopole order with cloud penetration is= 0.18259 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.41978 The RRMSE value at dipole order= 0.20314 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.41137 The RRMSE value at dipole order with cloud penetration= 0.19906 ****************************************************** 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.