56 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 7.953900 0.000000 0.000000 }, { 0.000000 7.953900 0.000000 }, { 0.000000 0.000000 13.189000 }] Mn 4.256132 1.076799 11.108171 1.106117 Mn 3.697768 6.877101 4.513671 1.106117 Mn 6.877101 4.256132 1.216421 1.106116 Mn 1.076799 3.697768 7.810921 1.106119 H 4.859833 0.672105 8.582082 0.391054 H 5.634543 6.728999 8.375015 0.075204 H 3.094067 5.982924 9.356277 0.155238 H 4.161480 4.899602 8.989622 0.163033 H 3.094067 7.281795 1.987582 0.391054 H 2.319357 1.224901 1.780515 0.075204 H 4.859833 1.970976 2.761777 0.155237 H 3.792420 3.054298 2.395122 0.163033 H 7.281795 4.859833 11.879332 0.391053 H 1.224901 5.634543 11.672265 0.075205 H 1.970976 3.094067 12.653527 0.155239 H 3.054298 4.161480 12.286872 0.163033 H 0.672105 3.094067 5.284832 0.391054 H 6.728999 2.319357 5.077765 0.075205 H 5.982924 4.859833 6.059027 0.155239 H 4.899602 3.792420 5.692372 0.163033 C 5.626589 6.443454 10.424586 0.573956 C 4.960052 6.784677 9.083264 0.127918 C 3.847301 5.792030 8.775961 -0.424415 C 3.370067 5.805552 7.348911 0.720286 C 2.327311 1.510446 3.830086 0.573956 C 2.993848 1.169223 2.488764 0.127919 C 4.106599 2.161870 2.181461 -0.424415 C 4.583833 2.148348 0.754411 0.720285 C 1.510446 5.626589 0.532836 0.573956 C 1.169223 4.960052 12.380514 0.127918 C 2.161870 3.847301 12.073211 -0.424415 C 2.148348 3.370067 10.646161 0.720286 C 6.443454 2.327311 7.127336 0.573957 C 6.784677 2.993848 5.786014 0.127918 C 5.792030 4.106599 5.478711 -0.424415 C 5.805552 4.583833 4.051661 0.720285 O 6.298693 5.411038 10.440412 -0.563506 O 5.429332 7.192712 11.399516 -0.597724 O 2.557974 4.938577 6.982388 -0.621005 O 3.847301 6.656619 6.586587 -0.556511 O 4.446230 0.162260 9.122040 -0.549646 O 1.655207 2.542862 3.845912 -0.563506 O 2.524568 0.761188 4.805016 -0.597725 O 5.395926 3.015323 0.387888 -0.621005 O 4.106599 1.297281 -0.007913 -0.556511 O 3.507670 7.791640 2.527540 -0.549646 O 2.542862 6.298693 0.548662 -0.563505 O 0.761188 5.429332 1.507766 -0.597724 O 3.015323 2.557974 10.279638 -0.621005 O 1.297281 3.847301 9.883837 -0.556511 O 7.791640 4.446230 12.419290 -0.549646 O 5.411038 1.655207 7.143162 -0.563505 O 7.192712 2.524568 8.102266 -0.597724 O 4.938577 5.395926 3.685138 -0.621005 O 6.656619 4.106599 3.289337 -0.556510 O 0.162260 3.507670 5.824790 -0.549646 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 4.256132 1.076799 11.108171 1.106117 139.808451 0.31188285E+04 0.11200791E+06 21.125005 17.725403 0.153999 1.879050 0.999069 49.891365 141.536469 0.451458 0.377774 -1.168237 -0.011197 0.007241 0.005089 0.014273 0.182546 -0.014669 -0.097941 0.135555 -0.250795 -0.201333 -0.049548 0.250882 23.912956 16.913312 -8.620767 -1.350217 28.453314 6.162531 26.372242 4.799621 2 Mn 3.697768 6.877101 4.513671 1.106117 139.808488 0.31188294E+04 0.11200795E+06 21.125008 17.725405 0.153998 1.879050 0.999069 49.891373 141.536497 0.451458 0.377774 -1.168237 0.011197 -0.007241 0.005089 0.014273 0.182546 0.014669 0.097941 0.135555 -0.250794 -0.201334 -0.049548 0.250882 23.912960 16.913314 -8.620769 1.350217 28.453322 -6.162533 26.372244 4.799620 3 Mn 6.877101 4.256132 1.216421 1.106116 139.808391 0.31188273E+04 0.11200785E+06 21.124999 17.725399 0.153999 1.879051 0.999069 49.891356 141.536430 0.451458 0.377774 -1.168237 -0.007241 -0.011197 0.005089 0.014273 -0.182547 0.097941 -0.014669 -0.135556 -0.250796 -0.201334 -0.049549 0.250883 23.912947 28.453302 8.620760 -6.162530 16.913305 -1.350217 26.372236 4.799621 4 Mn 1.076799 3.697768 7.810921 1.106119 139.808403 0.31188268E+04 0.11200783E+06 21.124998 17.725396 0.153999 1.879051 0.999069 49.891359 141.536434 0.451458 0.377774 -1.168237 0.007241 0.011197 0.005089 0.014273 -0.182546 -0.097941 0.014669 -0.135555 -0.250796 -0.201334 -0.049548 0.250882 23.912950 28.453307 8.620765 6.162531 16.913307 1.350216 26.372235 4.799621 5 H 4.859833 0.672105 8.582082 0.391054 0.442748 0.26130806E+01 0.20167170E+02 1.109207 1.060222 -1.200678 2.442622 0.999504 2.586275 7.294592 0.491974 1.613140 -0.643393 0.003167 0.007537 -0.012125 0.014623 -0.007640 -0.000845 0.004092 -0.006003 -0.020476 -0.008307 -0.004094 0.012401 1.140053 0.981359 0.136392 -0.145407 1.300063 -0.242097 1.138737 0.001155 6 H 5.634543 6.728999 8.375015 0.075204 1.366104 0.11543040E+02 0.12366444E+03 2.010879 1.964497 -1.144798 2.321863 0.994266 3.871962 11.165294 0.456003 1.253758 -0.715649 0.031996 -0.003596 -0.038969 0.050549 0.002306 -0.013555 0.003383 0.002155 -0.029029 -0.018274 0.004508 0.013766 2.026203 2.079913 -0.035211 -0.395393 1.772266 0.072719 2.226431 0.000172 7 H 3.094067 5.982924 9.356277 0.155238 0.985095 0.76535848E+01 0.74620487E+02 1.676133 1.648296 -0.850825 2.489948 0.998564 3.384235 9.571106 0.471928 1.331181 -0.699056 -0.013964 0.012085 0.016778 0.024950 -0.006093 -0.003110 0.001925 0.007439 0.007675 -0.008420 0.000201 0.008218 1.687439 1.852341 -0.005537 -0.376151 1.469551 0.049384 1.740426 0.000476 8 H 4.161480 4.899602 8.989622 0.163033 0.919951 0.71461668E+01 0.69451397E+02 1.675851 1.651519 -1.298583 2.285228 0.993983 3.640513 10.759072 0.440325 1.431282 -0.676982 0.013039 -0.021674 0.006148 0.026030 -0.004209 -0.003092 0.001966 -0.014777 -0.000860 -0.009095 -0.000325 0.009420 1.684477 1.505012 -0.138717 0.049116 2.038114 -0.146291 1.510306 0.000208 9 H 3.094067 7.281795 1.987582 0.391054 0.442749 0.26130813E+01 0.20167173E+02 1.109206 1.060221 -1.200677 2.442622 0.999504 2.586274 7.294585 0.491974 1.613138 -0.643393 -0.003166 -0.007537 -0.012125 0.014623 -0.007640 0.000845 -0.004092 -0.006003 -0.020476 -0.008307 -0.004094 0.012401 1.140053 0.981359 0.136392 0.145407 1.300062 0.242097 1.138737 0.001155 10 H 2.319357 1.224901 1.780515 0.075204 1.366103 0.11543024E+02 0.12366423E+03 2.010878 1.964496 -1.144797 2.321864 0.994266 3.871959 11.165284 0.456003 1.253759 -0.715649 -0.031996 0.003596 -0.038969 0.050549 0.002306 0.013555 -0.003383 0.002155 -0.029029 -0.018274 0.004508 0.013766 2.026202 2.079911 -0.035211 0.395393 1.772265 -0.072719 2.226430 0.000172 11 H 4.859833 1.970976 2.761777 0.155237 0.985095 0.76535914E+01 0.74620572E+02 1.676134 1.648298 -0.850826 2.489948 0.998564 3.384236 9.571112 0.471928 1.331182 -0.699056 0.013964 -0.012085 0.016778 0.024950 -0.006093 0.003110 -0.001925 0.007439 0.007675 -0.008420 0.000201 0.008218 1.687441 1.852343 -0.005537 0.376152 1.469552 -0.049384 1.740427 0.000476 12 H 3.792420 3.054298 2.395122 0.163033 0.919952 0.71461760E+01 0.69451511E+02 1.675853 1.651520 -1.298583 2.285228 0.993983 3.640515 10.759081 0.440324 1.431283 -0.676982 -0.013039 0.021674 0.006147 0.026030 -0.004209 0.003092 -0.001966 -0.014777 -0.000860 -0.009095 -0.000325 0.009420 1.684479 1.505013 -0.138717 -0.049116 2.038116 0.146291 1.510307 0.000208 13 H 7.281795 4.859833 11.879332 0.391053 0.442748 0.26130766E+01 0.20167131E+02 1.109206 1.060221 -1.200677 2.442622 0.999504 2.586273 7.294585 0.491974 1.613141 -0.643393 -0.007537 0.003167 -0.012125 0.014623 0.007640 -0.004092 -0.000845 0.006003 -0.020476 -0.008307 -0.004094 0.012401 1.140053 1.300062 -0.136392 0.242097 0.981359 -0.145407 1.138737 0.001155 14 H 1.224901 5.634543 11.672265 0.075205 1.366103 0.11543027E+02 0.12366427E+03 2.010877 1.964496 -1.144796 2.321864 0.994266 3.871960 11.165285 0.456003 1.253758 -0.715649 0.003596 0.031996 -0.038969 0.050549 -0.002306 -0.003383 -0.013555 -0.002155 -0.029029 -0.018274 0.004508 0.013766 2.026202 1.772265 0.035211 -0.072719 2.079911 -0.395393 2.226429 0.000172 15 H 1.970976 3.094067 12.653527 0.155239 0.985094 0.76535769E+01 0.74620393E+02 1.676132 1.648296 -0.850824 2.489949 0.998564 3.384233 9.571100 0.471928 1.331181 -0.699056 -0.012085 -0.013964 0.016778 0.024950 0.006093 -0.001925 -0.003110 -0.007439 0.007675 -0.008420 0.000201 0.008218 1.687438 1.469550 0.005537 -0.049384 1.852340 -0.376151 1.740425 0.000476 16 H 3.054298 4.161480 12.286872 0.163033 0.919951 0.71461673E+01 0.69451404E+02 1.675852 1.651519 -1.298583 2.285228 0.993983 3.640513 10.759073 0.440324 1.431283 -0.676982 0.021674 0.013038 0.006148 0.026030 0.004209 -0.001966 -0.003092 0.014777 -0.000860 -0.009095 -0.000325 0.009420 1.684478 2.038115 0.138717 0.146291 1.505012 0.049116 1.510306 0.000208 17 H 0.672105 3.094067 5.284832 0.391054 0.442748 0.26130800E+01 0.20167165E+02 1.109207 1.060222 -1.200679 2.442621 0.999504 2.586275 7.294593 0.491974 1.613140 -0.643393 0.007537 -0.003166 -0.012125 0.014623 0.007640 0.004092 0.000845 0.006003 -0.020476 -0.008307 -0.004094 0.012401 1.140053 1.300063 -0.136392 -0.242097 0.981359 0.145407 1.138737 0.001155 18 H 6.728999 2.319357 5.077765 0.075205 1.366102 0.11543014E+02 0.12366411E+03 2.010877 1.964495 -1.144797 2.321864 0.994266 3.871958 11.165281 0.456003 1.253759 -0.715649 -0.003596 -0.031996 -0.038969 0.050549 -0.002306 0.003383 0.013555 -0.002155 -0.029030 -0.018274 0.004508 0.013766 2.026201 1.772265 0.035211 0.072719 2.079910 0.395393 2.226429 0.000172 19 H 5.982924 4.859833 6.059027 0.155239 0.985095 0.76535854E+01 0.74620493E+02 1.676133 1.648296 -0.850825 2.489948 0.998564 3.384235 9.571106 0.471928 1.331180 -0.699056 0.012085 0.013964 0.016778 0.024950 0.006093 0.001925 0.003110 -0.007439 0.007675 -0.008420 0.000201 0.008218 1.687439 1.469551 0.005537 0.049384 1.852341 0.376151 1.740426 0.000476 20 H 4.899602 3.792420 5.692372 0.163033 0.919952 0.71461712E+01 0.69451449E+02 1.675852 1.651519 -1.298583 2.285228 0.993983 3.640514 10.759075 0.440325 1.431282 -0.676982 -0.021674 -0.013039 0.006147 0.026030 0.004209 0.001966 0.003092 0.014777 -0.000860 -0.009095 -0.000325 0.009420 1.684478 2.038115 0.138717 -0.146291 1.505012 -0.049116 1.510306 0.000208 21 C 5.626589 6.443454 10.424586 0.573956 21.851259 0.25032606E+03 0.51688779E+04 7.114512 5.584988 0.027972 2.065501 0.999425 22.192547 61.419701 0.634813 0.467272 -1.025515 0.027389 -0.016593 0.081245 0.087328 0.093695 -0.032442 -0.026790 0.079832 -0.135542 -0.080010 -0.054185 0.134196 7.918615 6.491014 -2.942038 1.364846 8.587337 0.622365 8.677495 0.003681 22 C 4.960052 6.784677 9.083264 0.127918 24.407148 0.35105872E+03 0.78300759E+04 7.388844 6.244091 -0.240167 1.957159 0.998628 25.495019 71.577723 0.659371 0.416476 -1.063309 -0.122827 0.067275 -0.046297 0.147498 -0.016921 -0.025841 0.013431 -0.067946 -0.216294 -0.080623 0.004088 0.076535 8.151112 7.058309 0.504376 1.489964 9.070439 0.355254 8.324587 0.003329 23 C 3.847301 5.792030 8.775961 -0.424415 31.659071 0.51176669E+03 0.12561796E+05 8.714460 7.472811 -0.312701 1.880368 0.997870 31.963235 94.615007 0.609816 0.409192 -1.066362 0.053103 0.059657 0.009712 0.080457 -0.005549 -0.013795 0.003426 -0.022914 -0.062125 -0.027834 0.003686 0.024148 9.578454 8.753982 2.287114 2.062148 8.881439 1.042128 11.099940 0.002279 24 C 3.370067 5.805552 7.348911 0.720286 19.858160 0.21589902E+03 0.43190124E+04 6.842162 5.291938 -0.044459 2.066544 0.999269 20.729326 57.457225 0.629451 0.486419 -1.009891 -0.013095 0.010127 -0.034934 0.038658 -0.075348 -0.012108 0.032731 0.004335 -0.155590 -0.069155 -0.038432 0.107588 7.694224 6.530595 2.879991 0.913578 7.325879 -0.574962 9.226197 0.016075 25 C 2.327311 1.510446 3.830086 0.573956 21.851260 0.25032606E+03 0.51688782E+04 7.114513 5.584989 0.027969 2.065501 0.999425 22.192550 61.419720 0.634813 0.467272 -1.025515 -0.027389 0.016593 0.081245 0.087328 0.093695 0.032442 0.026789 0.079832 -0.135543 -0.080010 -0.054186 0.134196 7.918617 6.491015 -2.942038 -1.364846 8.587339 -0.622366 8.677496 0.003680 26 C 2.993848 1.169223 2.488764 0.127919 24.407139 0.35105858E+03 0.78300715E+04 7.388841 6.244089 -0.240166 1.957160 0.998628 25.495008 71.577676 0.659371 0.416476 -1.063309 0.122827 -0.067275 -0.046297 0.147498 -0.016921 0.025841 -0.013431 -0.067945 -0.216294 -0.080623 0.004088 0.076535 8.151108 7.058306 0.504376 -1.489963 9.070434 -0.355254 8.324584 0.003330 27 C 4.106599 2.161870 2.181461 -0.424415 31.659058 0.51176647E+03 0.12561789E+05 8.714456 7.472808 -0.312700 1.880368 0.997870 31.963229 94.614979 0.609817 0.409192 -1.066362 -0.053103 -0.059658 0.009711 0.080457 -0.005550 0.013795 -0.003426 -0.022914 -0.062127 -0.027835 0.003686 0.024149 9.578449 8.753978 2.287111 -2.062145 8.881435 -1.042127 11.099936 0.002278 28 C 4.583833 2.148348 0.754411 0.720285 19.858154 0.21589895E+03 0.43190106E+04 6.842160 5.291937 -0.044457 2.066544 0.999269 20.729318 57.457189 0.629452 0.486418 -1.009891 0.013095 -0.010127 -0.034934 0.038658 -0.075348 0.012108 -0.032731 0.004335 -0.155590 -0.069155 -0.038432 0.107588 7.694221 6.530592 2.879989 -0.913578 7.325876 0.574962 9.226196 0.016075 29 C 1.510446 5.626589 0.532836 0.573956 21.851263 0.25032611E+03 0.51688794E+04 7.114513 5.584989 0.027971 2.065501 0.999425 22.192549 61.419707 0.634813 0.467272 -1.025515 0.016593 0.027389 0.081245 0.087328 -0.093695 0.026789 -0.032442 -0.079832 -0.135542 -0.080010 -0.054186 0.134196 7.918616 8.587338 2.942038 -0.622366 6.491014 1.364846 8.677496 0.003680 30 C 1.169223 4.960052 12.380514 0.127918 24.407147 0.35105871E+03 0.78300754E+04 7.388843 6.244091 -0.240166 1.957160 0.998628 25.495015 71.577702 0.659371 0.416476 -1.063309 -0.067275 -0.122827 -0.046297 0.147498 0.016921 -0.013431 -0.025841 0.067946 -0.216294 -0.080623 0.004088 0.076535 8.151111 9.070437 -0.504376 -0.355255 7.058308 1.489964 8.324587 0.003330 31 C 2.161870 3.847301 12.073211 -0.424415 31.659072 0.51176672E+03 0.12561797E+05 8.714460 7.472811 -0.312700 1.880368 0.997870 31.963234 94.615001 0.609817 0.409192 -1.066362 -0.059657 0.053103 0.009711 0.080457 0.005549 -0.003426 -0.013795 0.022914 -0.062126 -0.027834 0.003686 0.024148 9.578454 8.881438 -2.287114 -1.042128 8.753981 2.062148 11.099942 0.002278 32 C 2.148348 3.370067 10.646161 0.720286 19.858157 0.21589897E+03 0.43190114E+04 6.842162 5.291938 -0.044459 2.066543 0.999269 20.729324 57.457221 0.629451 0.486419 -1.009891 -0.010127 -0.013095 -0.034934 0.038658 0.075348 -0.032731 -0.012108 -0.004335 -0.155591 -0.069155 -0.038433 0.107588 7.694223 7.325878 -2.879991 0.574962 6.530594 0.913578 9.226198 0.016075 33 C 6.443454 2.327311 7.127336 0.573957 21.851261 0.25032608E+03 0.51688786E+04 7.114512 5.584989 0.027972 2.065502 0.999425 22.192549 61.419711 0.634813 0.467272 -1.025515 -0.016593 -0.027389 0.081245 0.087328 -0.093694 -0.026789 0.032442 -0.079832 -0.135542 -0.080010 -0.054186 0.134196 7.918616 8.587338 2.942039 0.622365 6.491015 -1.364846 8.677495 0.003680 34 C 6.784677 2.993848 5.786014 0.127918 24.407150 0.35105875E+03 0.78300767E+04 7.388844 6.244091 -0.240167 1.957160 0.998628 25.495018 71.577717 0.659371 0.416476 -1.063309 0.067275 0.122827 -0.046298 0.147498 0.016921 0.013431 0.025841 0.067945 -0.216295 -0.080623 0.004088 0.076535 8.151112 9.070440 -0.504376 0.355254 7.058309 -1.489964 8.324586 0.003330 35 C 5.792030 4.106599 5.478711 -0.424415 31.659082 0.51176693E+03 0.12561803E+05 8.714462 7.472813 -0.312699 1.880368 0.997870 31.963244 94.615043 0.609816 0.409192 -1.066362 0.059658 -0.053103 0.009711 0.080457 0.005550 0.003426 0.013795 0.022914 -0.062127 -0.027835 0.003686 0.024149 9.578456 8.881442 -2.287115 1.042129 8.753984 -2.062149 11.099943 0.002277 36 C 5.805552 4.583833 4.051661 0.720285 19.858157 0.21589898E+03 0.43190114E+04 6.842161 5.291938 -0.044458 2.066544 0.999269 20.729321 57.457205 0.629451 0.486419 -1.009891 0.010127 0.013095 -0.034934 0.038658 0.075348 0.032731 0.012107 -0.004335 -0.155590 -0.069155 -0.038432 0.107588 7.694223 7.325878 -2.879990 -0.574962 6.530594 -0.913578 9.226197 0.016076 37 O 6.298693 5.411038 10.440412 -0.563506 33.682228 0.48778110E+03 0.11394321E+05 8.153290 6.750169 0.867693 2.332362 0.999226 26.957491 68.860883 0.748526 0.350296 -1.151018 -0.010161 0.017324 0.034495 0.039916 -0.020858 0.000038 -0.025416 0.003516 -0.260704 -0.091854 0.025429 0.066425 9.056331 9.928542 -4.918464 1.821211 10.604456 -1.260468 6.635994 0.007264 38 O 5.429332 7.192712 11.399516 -0.597724 32.618300 0.49803922E+03 0.11724215E+05 7.905277 6.780810 0.662240 2.240953 0.999371 27.974114 72.328844 0.751545 0.346203 -1.151493 0.020474 -0.060185 -0.000724 0.063576 0.016346 -0.055028 0.056076 -0.014704 -0.048106 -0.091016 0.023746 0.067271 8.499065 5.975625 -2.127371 -0.861754 10.044692 3.343652 9.476878 0.039232 39 O 2.557974 4.938577 6.982388 -0.621005 37.375143 0.53253483E+03 0.12728078E+05 8.681547 7.007740 0.675079 2.258912 0.998414 27.801184 72.061923 0.741058 0.345811 -1.153614 0.031335 0.013527 -0.016876 0.038075 0.008374 -0.001892 0.047079 -0.000675 -0.246076 -0.098082 0.038031 0.060051 9.753475 11.837567 5.991348 0.768745 10.736028 0.934586 6.686830 0.047257 40 O 3.847301 6.656619 6.586587 -0.556511 35.823675 0.52128538E+03 0.12412702E+05 8.562416 7.032944 0.378123 2.197762 0.993787 26.801217 69.703135 0.722912 0.355820 -1.143586 -0.021531 0.024407 0.041239 0.052535 -0.030018 -0.034462 -0.026602 -0.038535 -0.036748 -0.064931 0.021598 0.043333 9.501519 6.225945 1.851043 -1.297791 9.501096 -3.875818 12.777515 0.043960 41 O 4.446230 0.162260 9.122040 -0.549646 31.868673 0.50369900E+03 0.12021612E+05 8.202619 7.044363 -0.273734 1.973754 0.997305 27.348932 73.786862 0.694658 0.369440 -1.120633 0.027251 -0.133698 -0.033066 0.140396 -0.032137 -0.022962 -0.019457 -0.201069 -0.146687 -0.095571 -0.035811 0.131383 9.041785 5.663161 -0.859759 -0.932182 13.645082 0.132831 7.817113 0.035351 42 O 1.655207 2.542862 3.845912 -0.563506 33.682238 0.48778124E+03 0.11394325E+05 8.153292 6.750170 0.867692 2.332362 0.999226 26.957492 68.860892 0.748526 0.350296 -1.151018 0.010160 -0.017325 0.034494 0.039915 -0.020858 -0.000038 0.025416 0.003515 -0.260704 -0.091854 0.025429 0.066425 9.056333 9.928545 -4.918466 -1.821211 10.604460 1.260468 6.635996 0.007264 43 O 2.524568 0.761188 4.805016 -0.597725 32.618369 0.49804051E+03 0.11724254E+05 7.905290 6.780820 0.662237 2.240951 0.999371 27.974141 72.328949 0.751544 0.346203 -1.151493 -0.020474 0.060184 -0.000725 0.063576 0.016346 0.055028 -0.056076 -0.014703 -0.048107 -0.091017 0.023746 0.067271 8.499078 5.975634 -2.127376 0.861756 10.044710 -3.343659 9.476891 0.039231 44 O 5.395926 3.015323 0.387888 -0.621005 37.375068 0.53253362E+03 0.12728041E+05 8.681533 7.007730 0.675083 2.258914 0.998414 27.801161 72.061827 0.741059 0.345811 -1.153615 -0.031335 -0.013527 -0.016876 0.038075 0.008374 0.001892 -0.047079 -0.000675 -0.246076 -0.098082 0.038031 0.060052 9.753458 11.837545 5.991335 -0.768745 10.736008 -0.934586 6.686821 0.047257 45 O 4.106599 1.297281 -0.007913 -0.556511 35.823634 0.52128470E+03 0.12412681E+05 8.562408 7.032938 0.378126 2.197764 0.993787 26.801205 69.703081 0.722912 0.355820 -1.143586 0.021531 -0.024407 0.041239 0.052535 -0.030018 0.034462 0.026602 -0.038535 -0.036748 -0.064931 0.021598 0.043333 9.501510 6.225939 1.851040 1.297790 9.501086 3.875813 12.777504 0.043960 46 O 3.507670 7.791640 2.527540 -0.549646 31.868631 0.50369819E+03 0.12021588E+05 8.202611 7.044357 -0.273732 1.973755 0.997305 27.348913 73.786787 0.694658 0.369440 -1.120633 -0.027251 0.133698 -0.033066 0.140396 -0.032137 0.022962 0.019457 -0.201068 -0.146687 -0.095571 -0.035811 0.131383 9.041776 5.663156 -0.859758 0.932181 13.645067 -0.132829 7.817106 0.035351 47 O 2.542862 6.298693 0.548662 -0.563505 33.682190 0.48778043E+03 0.11394301E+05 8.153283 6.750164 0.867695 2.332363 0.999226 26.957477 68.860830 0.748527 0.350296 -1.151018 -0.017324 -0.010160 0.034494 0.039915 0.020858 0.025416 0.000038 -0.003515 -0.260704 -0.091854 0.025429 0.066425 9.056323 10.604446 4.918458 1.260466 9.928533 1.821209 6.635989 0.007264 48 O 0.761188 5.429332 1.507766 -0.597724 32.618313 0.49803948E+03 0.11724223E+05 7.905279 6.780812 0.662239 2.240952 0.999371 27.974122 72.328870 0.751545 0.346203 -1.151493 0.060185 0.020474 -0.000725 0.063576 -0.016346 -0.056076 -0.055027 0.014704 -0.048107 -0.091017 0.023746 0.067271 8.499067 10.044694 2.127371 -3.343653 5.975626 -0.861754 9.476880 0.039231 49 O 3.015323 2.557974 10.279638 -0.621005 37.375141 0.53253480E+03 0.12728077E+05 8.681546 7.007739 0.675079 2.258913 0.998414 27.801184 72.061921 0.741058 0.345811 -1.153614 -0.013527 0.031335 -0.016876 0.038074 -0.008374 -0.047079 -0.001892 0.000675 -0.246077 -0.098082 0.038031 0.060052 9.753474 10.736026 -5.991347 -0.934586 11.837566 0.768745 6.686830 0.047257 50 O 1.297281 3.847301 9.883837 -0.556511 35.823685 0.52128557E+03 0.12412708E+05 8.562418 7.032945 0.378124 2.197763 0.993787 26.801222 69.703152 0.722912 0.355820 -1.143586 -0.024407 -0.021531 0.041240 0.052536 0.030018 0.026602 -0.034462 0.038535 -0.036747 -0.064931 0.021597 0.043333 9.501521 9.501098 -1.851043 3.875818 6.225946 -1.297792 12.777519 0.043960 51 O 7.791640 4.446230 12.419290 -0.549646 31.868633 0.50369827E+03 0.12021590E+05 8.202611 7.044357 -0.273732 1.973755 0.997305 27.348914 73.786787 0.694658 0.369440 -1.120633 0.133698 0.027251 -0.033066 0.140396 0.032137 0.019457 -0.022962 0.201069 -0.146687 -0.095571 -0.035811 0.131383 9.041776 13.645066 0.859757 -0.132829 5.663156 -0.932181 7.817106 0.035351 52 O 5.411038 1.655207 7.143162 -0.563505 33.682218 0.48778088E+03 0.11394315E+05 8.153289 6.750167 0.867693 2.332362 0.999226 26.957484 68.860861 0.748526 0.350296 -1.151018 0.017325 0.010160 0.034494 0.039915 0.020858 -0.025416 -0.000038 -0.003516 -0.260703 -0.091853 0.025429 0.066425 9.056329 10.604455 4.918463 -1.260467 9.928541 -1.821210 6.635993 0.007264 53 O 7.192712 2.524568 8.102266 -0.597724 32.618332 0.49803982E+03 0.11724233E+05 7.905283 6.780815 0.662238 2.240952 0.999371 27.974126 72.328892 0.751545 0.346203 -1.151493 -0.060185 -0.020474 -0.000724 0.063576 -0.016346 0.056076 0.055028 0.014703 -0.048106 -0.091016 0.023746 0.067271 8.499071 10.044701 2.127373 3.343655 5.975629 0.861755 9.476884 0.039232 54 O 4.938577 5.395926 3.685138 -0.621005 37.375092 0.53253399E+03 0.12728053E+05 8.681538 7.007734 0.675081 2.258914 0.998414 27.801167 72.061856 0.741058 0.345811 -1.153615 0.013527 -0.031335 -0.016876 0.038075 -0.008374 0.047078 0.001892 0.000675 -0.246076 -0.098082 0.038031 0.060051 9.753464 10.736016 -5.991339 0.934586 11.837553 -0.768745 6.686824 0.047257 55 O 6.656619 4.106599 3.289337 -0.556510 35.823632 0.52128466E+03 0.12412680E+05 8.562408 7.032938 0.378126 2.197763 0.993787 26.801202 69.703075 0.722912 0.355820 -1.143586 0.024407 0.021531 0.041239 0.052535 0.030017 -0.026602 0.034462 0.038535 -0.036747 -0.064931 0.021598 0.043333 9.501510 9.501087 -1.851041 -3.875813 6.225940 1.297790 12.777503 0.043960 56 O 0.162260 3.507670 5.824790 -0.549646 31.868680 0.50369914E+03 0.12021617E+05 8.202621 7.044365 -0.273735 1.973754 0.997305 27.348934 73.786875 0.694657 0.369440 -1.120633 -0.133698 -0.027251 -0.033066 0.140396 0.032137 -0.019457 0.022962 0.201069 -0.146687 -0.095571 -0.035811 0.131383 9.041788 13.645086 0.859759 0.132831 5.663163 0.932182 7.817115 0.035351 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 20.000235 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= 9648 The rms potential error without charges in kcal/mol is= 3.63662 The rms potential error with partial charges in kcal/mol is= 0.49249 The RRMSE value at monopole order= 0.13543 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.50491 The RRMSE value at monopole order with cloud penetration is= 0.13884 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.35877 The RRMSE value at dipole order= 0.09865 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.36371 The RRMSE value at dipole order with cloud penetration= 0.10001 ****************************************************** 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.