216 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 13.819000 0.000000 0.000000 }, { -2.958738 15.094760 0.000000 }, { -2.231084 -4.926939 23.775580 }] Mn -0.212700 8.121061 7.688785 1.037824 Mn 2.827193 7.045456 6.510705 1.053529 Mn 5.752607 8.273259 7.721357 1.001026 Mn 8.659714 9.247766 6.244181 1.132721 Mn 8.841878 2.046760 16.086795 1.037812 Mn 5.801985 3.122365 17.264875 1.053597 Mn 2.876571 1.894562 16.054223 1.001086 Mn -0.030536 0.920055 17.531399 1.132391 H 2.238001 3.788289 7.432246 0.114115 H 2.325984 1.482607 7.384695 0.107992 H 12.223363 1.307556 7.967197 0.113929 H -1.683558 3.609287 7.917268 0.112586 H 2.295125 -0.560623 8.321453 0.110555 H -0.588970 12.251527 8.257259 0.105860 H 9.602151 12.137269 6.761775 0.100356 H 12.456666 -0.673183 6.868765 0.104637 H 1.419041 6.674392 2.398956 0.115209 H 0.537506 6.645906 0.271042 0.106106 H 11.049481 8.353145 1.647648 0.106318 H -1.869538 8.463877 3.713746 0.105182 H 4.359998 9.348714 10.523072 0.125722 H 4.370045 11.028613 12.089882 0.114727 H 1.234596 12.721546 10.330490 0.110859 H 1.179596 11.017128 8.794587 0.108779 H 7.438502 8.213140 3.219214 0.094529 H 7.404566 7.842884 0.948646 0.105783 H 3.476317 7.647123 1.055636 0.104189 H 3.501649 7.848192 3.297673 0.111358 H 7.678938 4.603500 7.453644 0.118376 H 8.710110 2.542153 7.589165 0.111303 H 5.357717 0.799829 6.243467 0.111579 H 4.330719 2.838723 6.150743 0.115619 H 9.488928 0.479045 6.181651 0.110720 H 7.407885 13.453336 6.260110 0.112575 H 4.213015 12.247711 8.304810 0.103991 H 6.248521 -0.774432 8.100340 0.109579 H 7.733139 6.690027 11.552554 0.114706 H 9.194222 5.368042 12.767486 0.109448 H -1.926462 5.823484 9.928682 0.098615 H 10.387993 6.996336 8.668576 0.106049 H 6.391177 6.379532 16.343334 0.114107 H 6.303194 8.685214 16.390885 0.107987 H -3.594185 8.860265 15.808383 0.113916 H 10.312736 6.558534 15.858312 0.112576 H 6.334053 10.728444 15.454127 0.110532 H 9.218148 -2.083706 15.518321 0.105842 H -0.972973 -1.969448 17.013805 0.100358 H -3.827488 10.841004 16.906815 0.104623 H 7.210137 3.493429 21.376624 0.115211 H 8.091672 3.521915 23.504538 0.106106 H -2.420303 1.814676 22.127932 0.106323 H 10.498716 1.703944 20.061834 0.105202 H 4.269180 0.819107 13.252508 0.125722 H 4.259133 -0.860792 11.685698 0.114716 H 7.394582 -2.553725 13.445090 0.110863 H 7.449582 -0.849307 14.980993 0.108792 H 1.190676 1.954681 20.556366 0.094568 H 1.224612 2.324937 22.826934 0.105787 H 5.152861 2.520698 22.719944 0.104189 H 5.127529 2.319629 20.477907 0.111365 H 0.950240 5.564321 16.321936 0.118375 H -0.080932 7.625668 16.186415 0.111296 H 3.271461 9.367992 17.532113 0.111567 H 4.298459 7.329098 17.624837 0.115611 H -0.859750 9.688776 17.593929 0.110709 H 1.221293 -3.285515 17.515470 0.112559 H 4.416163 -2.079890 15.470770 0.103982 H 2.380657 10.942253 15.675240 0.109567 H 0.896039 3.477794 12.223026 0.114691 H -0.565044 4.799779 11.008094 0.109437 H 10.555640 4.344337 13.846898 0.098614 H -1.758815 3.171485 15.107004 0.106060 C 0.261194 3.944864 7.681890 -0.026987 C 1.454075 3.296608 7.524971 -0.086660 C 1.503876 1.904253 7.498818 -0.148385 C 0.385493 1.142071 7.636716 0.083370 C -0.816384 1.796029 7.831676 -0.151558 C -0.860768 3.185209 7.822166 -0.097611 C 0.446235 -0.348400 7.610563 0.093399 C 1.556026 -1.031944 8.009993 -0.154307 C -1.356600 12.684445 7.960064 -0.093024 C -2.398145 11.933673 7.489308 -0.043120 C 10.333568 12.608160 7.089878 -0.099726 C -0.586752 -1.101635 7.151694 -0.142943 C 0.205229 5.446269 7.677135 0.600128 C -2.310198 10.425948 7.429869 0.661647 C -0.126888 7.597588 3.290540 -0.025212 C 0.578794 7.041521 2.244415 -0.101184 C 0.045536 7.022809 0.965289 -0.149610 C -1.198897 7.552983 0.701380 0.076747 C 11.916151 8.043775 1.778413 -0.146908 C -1.372855 8.089500 3.021876 -0.099945 C 0.452695 7.616771 4.676657 0.612252 C 2.770325 10.003606 9.489785 -0.037557 C 3.720848 10.023262 10.480276 -0.073037 C 3.730000 11.041742 11.414656 -0.139786 C 2.823461 12.076069 11.376615 0.079072 C 1.868363 12.042994 10.378041 -0.143337 C 1.837887 11.021033 9.453171 -0.100133 C 2.753076 8.945704 8.446988 0.593807 C 5.473528 8.096688 3.511653 -0.029771 C 6.624215 8.078422 2.791253 -0.110292 C 6.601278 7.862053 1.417025 -0.145173 C 5.438078 7.676424 0.739421 0.086530 C 4.295281 7.726514 1.488351 -0.139943 C 4.303958 7.883364 2.829294 -0.079112 C 5.490493 8.304077 4.994774 0.628957 C 5.887399 3.923664 6.866388 -0.031168 C 7.201422 3.832757 7.246797 -0.097469 C 7.819267 2.593823 7.325256 -0.148275 C 7.136663 1.436214 7.018551 0.074345 C 5.814768 1.559334 6.526397 -0.153809 C 5.205254 2.774180 6.462203 -0.107144 C 7.773646 0.089803 7.142184 0.090290 C 9.007283 -0.197382 6.597723 -0.154711 C 6.585157 13.627667 6.657162 -0.104388 C 5.901854 12.614647 7.306236 -0.037960 C 4.682506 12.911905 7.853074 -0.085468 C 7.096305 -0.932956 7.750839 -0.152152 C 5.190028 5.273691 6.878275 0.610861 C 6.415159 11.201410 7.337144 0.627607 C 8.889934 6.945738 9.976233 -0.024781 C 8.570011 6.491733 11.198298 -0.090605 C 9.464837 5.724211 11.951984 -0.145570 C 10.740079 5.495780 11.495493 0.082126 C 11.042462 5.977448 10.271051 -0.150514 C 10.138819 6.689088 9.510232 -0.102758 C 7.887347 7.701855 9.146466 0.607878 C 8.367984 6.222957 16.093690 -0.027005 C 7.175103 6.871213 16.250609 -0.086678 C 7.125302 8.263568 16.276762 -0.148395 C 8.243685 9.025750 16.138864 0.083376 C 9.445562 8.371792 15.943904 -0.151563 C 9.489946 6.982612 15.953414 -0.097620 C 8.182943 10.516221 16.165017 0.093374 C 7.073152 11.199765 15.765587 -0.154333 C 9.985778 -2.516624 15.815516 -0.093063 C 11.027323 -1.765852 16.286272 -0.043129 C -1.704390 -2.440339 16.685702 -0.099756 C 9.215930 11.269456 16.623886 -0.142970 C 8.423949 4.721552 16.098445 0.600130 C 10.939376 -0.258127 16.345711 0.661611 C 8.756066 2.570233 20.485040 -0.025199 C 8.050384 3.126300 21.531165 -0.101178 C 8.583642 3.145012 22.810291 -0.149609 C 9.828075 2.614838 23.074200 0.076738 C -3.286973 2.124046 21.997167 -0.146901 C 10.002033 2.078321 20.753704 -0.099926 C 8.176483 2.551050 19.098923 0.612256 C 5.858853 0.164215 14.285795 -0.037551 C 4.908330 0.144559 13.295304 -0.073032 C 4.899178 -0.873921 12.360924 -0.139794 C 5.805717 -1.908248 12.398965 0.079062 C 6.760815 -1.875173 13.397539 -0.143326 C 6.791291 -0.853212 14.322409 -0.100115 C 5.876102 1.222117 15.328592 0.593815 C 3.155650 2.071133 20.263927 -0.029749 C 2.004963 2.089399 20.984327 -0.110284 C 2.027900 2.305768 22.358555 -0.145174 C 3.191100 2.491397 23.036159 0.086522 C 4.333897 2.441307 22.287229 -0.139938 C 4.325220 2.284457 20.946286 -0.079105 C 3.138685 1.863744 18.780806 0.628946 C 2.741779 6.244157 16.909192 -0.031185 C 1.427756 6.335064 16.528783 -0.097477 C 0.809911 7.573998 16.450324 -0.148283 C 1.492515 8.731607 16.757029 0.074350 C 2.814410 8.608487 17.249183 -0.153810 C 3.423924 7.393641 17.313377 -0.107153 C 0.855532 10.078018 16.633396 0.090276 C -0.378105 10.365203 17.177857 -0.154721 C 2.044021 -3.459846 17.118418 -0.104390 C 2.727324 -2.446826 16.469344 -0.037967 C 3.946672 -2.744084 15.922506 -0.085490 C 1.532873 11.100777 16.024741 -0.152166 C 3.439150 4.894130 16.897305 0.610868 C 2.214019 -1.033589 16.438436 0.627584 C -0.260756 3.222083 13.799347 -0.024770 C 0.059167 3.676088 12.577282 -0.090618 C -0.835659 4.443610 11.823596 -0.145591 C -2.110901 4.672041 12.280087 0.082108 C -2.413284 4.190373 13.504529 -0.150511 C -1.509641 3.478733 14.265348 -0.102741 C 0.741831 2.465966 14.629114 0.607859 O 1.289546 6.091061 7.675946 -0.604451 O -0.894450 6.028922 7.699008 -0.546290 O -1.236733 9.910529 7.833816 -0.570920 O 10.562998 9.760419 7.006663 -0.599440 O 1.597166 7.126783 4.834051 -0.561640 O -0.273087 8.088301 5.584408 -0.566743 O 1.843999 8.919299 7.569194 -0.573537 O 3.682032 8.064371 8.424164 -0.555395 O 4.405994 8.279127 5.625064 -0.566274 O 6.581986 8.485952 5.573947 -0.614060 O 5.818753 6.204082 7.392779 -0.557131 O 4.030348 5.341485 6.390876 -0.573144 O 5.656525 10.331234 7.814082 -0.542980 O 7.568867 10.985736 6.840948 -0.607415 O 6.728591 7.881552 9.619600 -0.529818 O 8.198524 8.062474 7.981700 -0.613828 O 7.339632 4.076760 16.099634 -0.604470 O 9.523628 4.138899 16.076572 -0.546281 O 9.865911 0.257292 15.941764 -0.570974 O -1.933820 0.407402 16.768917 -0.599430 O 7.032012 3.041038 18.941529 -0.561645 O 8.902265 2.079520 18.191172 -0.566708 O 6.785179 1.248522 16.206386 -0.573519 O 4.947146 2.103450 15.351416 -0.555398 O 4.223184 1.888694 18.150516 -0.566295 O 2.047192 1.681869 18.201633 -0.613990 O 2.810425 3.963739 16.382801 -0.557129 O 4.598830 4.826336 17.384704 -0.573141 O 2.972653 -0.163413 15.961498 -0.543025 O 1.060311 -0.817915 16.934632 -0.607403 O 1.900587 2.286269 14.155980 -0.529861 O 0.430654 2.105347 15.793880 -0.613789 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 -0.212700 8.121061 7.688785 1.037824 159.888623 0.36188629E+04 0.13522292E+06 23.197127 19.111397 0.128318 1.838574 0.999907 53.314614 155.529898 0.433096 0.378481 -1.164802 -0.007537 0.041256 -0.010438 0.043218 0.041688 0.040445 -0.020063 0.016461 0.105509 -0.075837 0.016513 0.059324 29.010570 29.951518 -6.281880 -2.183975 36.093101 1.580695 20.987091 4.748710 2 Mn 2.827193 7.045456 6.510705 1.053529 162.333649 0.34256525E+04 0.12642370E+06 23.412536 18.565943 0.122748 1.838563 0.999988 52.909208 154.044201 0.439844 0.377331 -1.164175 -0.001859 -0.020075 -0.017274 0.026549 0.038479 -0.020501 -0.001824 -0.163798 0.142805 -0.116633 0.047897 0.068737 30.632884 42.881552 2.915743 -2.131408 24.777259 -0.139202 24.239840 4.687825 3 Mn 5.752607 8.273259 7.721357 1.001026 131.420737 0.27922007E+04 0.98869711E+05 22.165139 18.143665 0.136657 1.829098 0.999896 54.675047 160.967503 0.391250 0.442114 -1.108114 -0.017356 -0.018485 0.029118 0.038611 -0.052885 -0.037615 -0.015574 -0.030387 0.009937 -0.076375 0.020340 0.056034 28.729289 29.376644 0.222672 4.834645 33.870365 1.191751 22.940859 4.658885 4 Mn 8.659714 9.247766 6.244181 1.132721 170.185570 0.33695881E+04 0.12362369E+06 24.103972 18.572948 -0.026805 1.806347 0.999669 51.083554 147.436210 0.434876 0.383898 -1.161217 0.017891 -0.043056 -0.010289 0.047747 -0.014551 -0.010183 0.006757 -0.138730 0.059915 -0.081739 0.019403 0.062336 30.849792 45.768557 7.557667 5.429622 24.518444 1.683673 22.262373 4.773515 5 Mn 8.841878 2.046760 16.086795 1.037812 159.896575 0.36190381E+04 0.13523126E+06 23.197964 19.111910 0.128257 1.838549 0.999907 53.315638 155.534493 0.433088 0.378483 -1.164799 0.007547 -0.041258 0.010461 0.043227 0.041702 0.040447 -0.020065 0.016471 0.105437 -0.075844 0.016529 0.059315 29.011978 29.953070 -6.282901 -2.184061 36.095413 1.580766 20.987451 4.748446 6 Mn 5.801985 3.122365 17.264875 1.053597 162.331404 0.34255700E+04 0.12641986E+06 23.412323 18.565711 0.122766 1.838572 0.999988 52.908774 154.042328 0.439847 0.377330 -1.164176 0.001862 0.020073 0.017269 0.026544 0.038480 -0.020492 -0.001819 -0.163784 0.142783 -0.116622 0.047892 0.068730 30.632779 42.881397 2.915687 -2.131482 24.777305 -0.139216 24.239636 4.687920 7 Mn 2.876571 1.894562 16.054223 1.001086 131.418037 0.27920911E+04 0.98864871E+05 22.164885 18.143328 0.136690 1.829114 0.999896 54.674198 160.964266 0.391253 0.442115 -1.108114 0.017351 0.018476 -0.029116 0.038602 -0.052874 -0.037603 -0.015573 -0.030410 0.009926 -0.076361 0.020337 0.056024 28.729234 29.376471 0.222872 4.834759 33.870780 1.191665 22.940451 4.659115 8 Mn -0.030536 0.920055 17.531399 1.132391 170.206440 0.33700907E+04 0.12364846E+06 24.107902 18.575963 -0.027512 1.806147 0.999669 51.081128 147.439690 0.434777 0.383966 -1.161150 -0.017862 0.043052 0.010294 0.047734 -0.014507 -0.010186 0.006987 -0.138730 0.061234 -0.081941 0.019728 0.062213 30.854925 45.776324 7.559040 5.430201 24.522667 1.683974 22.265784 4.774256 9 H 2.238001 3.788289 7.432246 0.114115 1.129999 0.78470878E+01 0.76616586E+02 1.774576 1.620813 -1.206446 2.301935 0.996025 3.594671 10.014864 0.499693 1.255418 -0.712794 0.032313 0.020862 -0.001971 0.038513 0.001075 0.002831 0.001848 0.007818 -0.028956 -0.010327 0.000951 0.009376 1.888396 2.330292 0.507283 -0.194252 1.986730 -0.107340 1.348166 -0.000527 10 H 2.325984 1.482607 7.384695 0.107992 1.099858 0.78666992E+01 0.76508750E+02 1.718044 1.606293 -1.008799 2.395604 0.997557 3.484920 9.547872 0.512035 1.229952 -0.719707 0.030320 -0.014208 -0.005018 0.033858 -0.001788 -0.005754 0.002096 0.004076 -0.039135 -0.014617 0.003811 0.010806 1.772328 2.196958 -0.283192 -0.139805 1.818922 -0.007953 1.301104 -0.000035 11 H 12.223363 1.307556 7.967197 0.113929 1.176828 0.84586183E+01 0.83231400E+02 1.766577 1.644691 -0.932271 2.435371 0.998601 3.355626 9.054225 0.519061 1.199224 -0.728971 -0.030326 -0.017030 0.009589 0.036078 0.000009 -0.007031 -0.001524 0.004441 -0.045697 -0.017166 0.005467 0.011699 1.834677 2.175274 0.440810 -0.101281 1.982895 -0.001910 1.345861 -0.000032 12 H -1.683558 3.609287 7.917268 0.112586 1.110397 0.79424680E+01 0.77283092E+02 1.726137 1.613028 -0.894875 2.452940 0.998890 3.381426 9.208880 0.512410 1.228455 -0.721304 -0.035063 0.016454 0.003563 0.038895 -0.001544 -0.003897 -0.000885 0.015063 -0.044590 -0.015440 -0.000153 0.015593 1.791717 2.181456 -0.365361 -0.130213 1.813075 0.085863 1.380620 -0.000141 13 H 2.295125 -0.560623 8.321453 0.110555 1.103496 0.78379334E+01 0.75724251E+02 1.691298 1.581314 -0.873615 2.458471 0.999093 3.340314 8.952276 0.529915 1.196372 -0.728868 0.026774 0.016534 0.011961 0.033664 0.000459 0.010686 0.002771 0.003059 -0.038622 -0.017630 0.004865 0.012765 1.747696 1.984259 0.318850 0.273534 1.858603 0.093122 1.400227 0.000007 14 H -0.588970 12.251527 8.257259 0.105860 1.066993 0.71861268E+01 0.68734917E+02 1.721990 1.559920 -1.015347 2.393211 0.997080 3.535862 9.795937 0.504293 1.269816 -0.709748 0.031381 -0.016434 0.011862 0.037357 -0.001421 0.009561 -0.000194 0.014266 -0.027014 -0.012765 -0.002726 0.015491 1.831670 2.255162 -0.456668 0.387787 1.812231 -0.153084 1.427617 -0.000232 15 H 9.602151 12.137269 6.761775 0.100356 1.269014 0.88340532E+01 0.88967874E+02 1.919436 1.718968 -1.328328 2.228864 0.994375 3.845991 10.931269 0.484871 1.254316 -0.711973 -0.028756 -0.014919 -0.008682 0.033539 -0.000557 0.008565 -0.000154 -0.000046 -0.009710 -0.009724 0.001601 0.008123 2.068513 2.602916 0.552311 0.340146 2.102021 0.211165 1.500600 -0.000096 16 H 12.456666 -0.673183 6.868765 0.104637 1.161303 0.83439875E+01 0.82297490E+02 1.779347 1.652588 -1.010542 2.390380 0.997534 3.523539 9.699675 0.505949 1.227402 -0.720580 -0.028889 0.015708 -0.011311 0.034774 -0.003372 0.012379 -0.001231 0.000381 -0.026571 -0.016235 0.002892 0.013344 1.841361 2.282639 -0.290309 0.265838 1.859618 -0.046716 1.381827 -0.000035 17 H 1.419041 6.674392 2.398956 0.115209 1.221421 0.87332320E+01 0.86789890E+02 1.825181 1.680173 -1.010446 2.401703 0.997419 3.416031 9.321554 0.508450 1.212172 -0.725616 0.035077 -0.016773 0.005250 0.039234 -0.011457 -0.001014 0.004242 0.012628 -0.010917 -0.012426 -0.002967 0.015393 1.906313 2.515547 -0.274360 0.257508 1.467050 -0.068703 1.736342 -0.000125 18 H 0.537506 6.645906 0.271042 0.106106 1.175028 0.83957627E+01 0.82236960E+02 1.743530 1.621379 -0.908591 2.438708 0.998768 3.354696 8.951900 0.532548 1.174195 -0.734804 0.018442 -0.016458 -0.023930 0.034404 -0.012855 -0.000526 0.005021 0.013349 0.014990 -0.017704 0.004501 0.013204 1.807139 1.764039 -0.166196 -0.200910 1.401122 0.241085 2.256255 0.000036 19 H 11.049481 8.353145 1.647648 0.106318 1.145538 0.80680855E+01 0.78300012E+02 1.721197 1.594105 -0.874662 2.456329 0.999011 3.314832 8.825070 0.534343 1.181122 -0.733206 -0.030749 0.010352 -0.002753 0.032562 -0.009650 -0.001299 0.005078 0.021980 0.011969 -0.017491 0.003860 0.013631 1.785169 2.239371 -0.251226 0.272413 1.351761 -0.022662 1.764374 0.000048 20 H -1.869538 8.463877 3.713746 0.105182 1.196771 0.85340504E+01 0.84428485E+02 1.799545 1.658834 -1.048612 2.371842 0.997641 3.497958 9.562685 0.512024 1.209155 -0.725158 -0.017699 0.016136 0.025628 0.035077 -0.009807 -0.002513 0.006112 0.011943 -0.001622 -0.012726 -0.001003 0.013729 1.893905 1.783645 -0.230477 -0.333732 1.521569 0.349405 2.376500 0.000715 21 H 4.359998 9.348714 10.523072 0.125722 1.107659 0.78299603E+01 0.75982889E+02 1.731718 1.608240 -1.003389 2.417883 0.997626 3.333310 9.091281 0.509538 1.238721 -0.719182 0.030381 -0.029255 0.004049 0.042371 -0.008875 0.009813 -0.000047 -0.002412 -0.010661 -0.013651 0.000028 0.013623 1.821781 1.897255 -0.542616 -0.027304 2.035170 0.121612 1.532919 -0.000002 22 H 4.370045 11.028613 12.089882 0.114727 1.045454 0.73480024E+01 0.69533667E+02 1.605598 1.511043 -0.823651 2.486487 0.999463 3.194861 8.347627 0.555475 1.165241 -0.737073 0.025825 -0.003398 0.023072 0.034797 -0.010354 0.010471 0.003826 0.002393 -0.004443 -0.016544 0.002862 0.013682 1.649737 1.606242 -0.027678 0.385362 1.443330 0.175457 1.899638 -0.000044 23 H 1.234596 12.721546 10.330490 0.110859 1.056121 0.75233155E+01 0.72336006E+02 1.677010 1.575819 -0.860121 2.468510 0.999118 3.374673 9.184222 0.514667 1.237755 -0.718781 -0.024497 0.023722 -0.002317 0.034180 -0.009894 0.008192 0.004111 0.000474 -0.005473 -0.014889 0.003177 0.011712 1.732160 1.768364 -0.397709 0.087126 1.887127 0.149811 1.540990 -0.000070 24 H 1.179596 11.017128 8.794587 0.108779 1.136081 0.79633374E+01 0.78215426E+02 1.797351 1.644532 -1.264251 2.271394 0.995106 3.661172 10.306696 0.489653 1.273563 -0.708630 -0.025047 0.001688 -0.028516 0.037992 -0.007882 0.007102 0.000745 0.002094 0.012762 -0.011926 0.001369 0.010557 1.900947 2.171609 -0.027842 0.585885 1.598158 0.142109 1.933074 -0.000271 25 H 7.438502 8.213140 3.219214 0.094529 1.253779 0.91415878E+01 0.91787187E+02 1.834099 1.700443 -1.091189 2.338872 0.997328 3.585868 9.798866 0.514295 1.186134 -0.730398 0.030352 0.001877 0.012067 0.032716 0.001014 -0.002968 0.000889 0.030020 -0.005075 -0.014278 -0.002090 0.016368 1.910010 2.271611 0.147890 0.425274 1.407194 0.139927 2.051227 0.002030 26 H 7.404566 7.842884 0.948646 0.105783 1.098121 0.75970190E+01 0.72915020E+02 1.692871 1.560061 -0.850931 2.467070 0.999147 3.357797 9.005377 0.531204 1.201354 -0.727223 0.030030 -0.000960 -0.016435 0.034246 0.002362 -0.000767 0.003052 0.026155 0.013234 -0.015969 0.004847 0.011121 1.772351 2.052072 -0.001926 -0.434119 1.246281 0.074782 2.018701 -0.000094 27 H 3.476317 7.647123 1.055636 0.104189 1.123898 0.79525883E+01 0.77520939E+02 1.742466 1.613284 -0.983155 2.405209 0.997557 3.492137 9.565113 0.511978 1.227282 -0.720408 -0.029103 -0.000448 -0.013261 0.031986 0.001979 0.002453 0.001778 0.021073 0.011627 -0.012804 0.002878 0.009926 1.811575 2.182856 0.089189 0.306034 1.267071 0.088627 1.984800 0.000003 28 H 3.501649 7.848192 3.297673 0.111358 1.138838 0.78953924E+01 0.77253353E+02 1.786950 1.627318 -1.209638 2.296606 0.995974 3.631726 10.148990 0.497691 1.257774 -0.712029 -0.031469 -0.001537 0.017804 0.036189 -0.002318 -0.000381 0.001992 0.014879 0.000359 -0.008288 0.000495 0.007794 1.903116 2.365004 0.091409 -0.513391 1.310058 -0.002559 2.034284 -0.000406 29 H 7.678938 4.603500 7.453644 0.118376 1.090785 0.77357440E+01 0.75092995E+02 1.733798 1.613328 -0.898175 2.455834 0.998918 3.401310 9.380379 0.500074 1.261753 -0.713482 0.021276 0.031722 0.008464 0.039123 0.007781 0.006332 0.001914 0.003680 -0.038252 -0.014518 -0.001198 0.015717 1.807008 1.723259 0.332323 0.165629 2.308489 0.199025 1.389276 -0.000205 30 H 8.710110 2.542153 7.589165 0.111303 1.084854 0.77505616E+01 0.74615711E+02 1.672209 1.573805 -0.835220 2.479890 0.999371 3.278612 8.750349 0.530895 1.198395 -0.729096 0.035286 0.001273 0.011041 0.036995 0.002269 0.009856 0.001953 0.003087 -0.046817 -0.019078 0.005275 0.013803 1.717827 2.255720 -0.106647 0.254267 1.551932 0.015953 1.345828 0.000006 31 H 5.357717 0.799829 6.243467 0.111579 1.227975 0.91114253E+01 0.90817920E+02 1.785282 1.685253 -0.892221 2.451699 0.998902 3.310572 8.824648 0.525710 1.168894 -0.737846 -0.019565 -0.027238 -0.015251 0.036841 0.001406 0.012540 0.006109 0.000384 -0.037697 -0.019718 0.005020 0.014698 1.816026 1.744422 0.259029 0.143507 2.253894 0.163335 1.449761 0.000003 32 H 4.330719 2.838723 6.150743 0.115619 1.223206 0.88084323E+01 0.87741907E+02 1.828976 1.689925 -0.980744 2.415986 0.997681 3.416640 9.339966 0.505744 1.215814 -0.724933 -0.037006 0.000567 -0.014212 0.039645 0.003547 0.009436 0.006268 0.010350 -0.024312 -0.013864 -0.001600 0.015464 1.903298 2.572430 -0.167308 0.242948 1.658144 -0.055699 1.479319 -0.000073 33 H 9.488928 0.479045 6.181651 0.110720 1.259696 0.93423022E+01 0.93830258E+02 1.827154 1.714813 -0.890055 2.452131 0.998932 3.345448 8.991197 0.516662 1.180350 -0.735055 0.019685 0.024327 -0.017232 0.035724 -0.000432 -0.013382 -0.006322 -0.000158 -0.026538 -0.018546 0.004804 0.013742 1.865277 1.856850 0.283685 -0.231159 2.175016 -0.295426 1.563966 -0.000009 34 H 7.407885 13.453336 6.260110 0.112575 1.220734 0.87046006E+01 0.86634291E+02 1.840564 1.689374 -0.989344 2.411370 0.997471 3.450703 9.494563 0.500531 1.229516 -0.721375 0.034992 -0.006690 -0.017082 0.039509 -0.001343 -0.013170 -0.006195 0.011287 -0.018891 -0.016543 -0.000093 0.016636 1.924492 2.576712 -0.237798 -0.324550 1.681310 0.064566 1.515455 -0.000062 35 H 4.213015 12.247711 8.304810 0.103991 1.075286 0.76028251E+01 0.74253756E+02 1.762028 1.628624 -1.418017 2.197841 0.992640 3.821578 10.937802 0.479363 1.308271 -0.699720 -0.017728 -0.025017 0.017259 0.035185 0.002269 -0.005143 -0.004950 0.002191 -0.008781 -0.007507 -0.000880 0.008387 1.844851 1.729797 0.337611 -0.358442 2.162169 -0.407366 1.642587 -0.000151 36 H 6.248521 -0.774432 8.100340 0.109579 1.126187 0.82831935E+01 0.81615416E+02 1.751405 1.655031 -1.026114 2.387888 0.997697 3.484406 9.612769 0.501286 1.240069 -0.718145 -0.030200 0.003903 0.013091 0.033146 -0.001310 -0.010116 -0.002830 0.004983 -0.028476 -0.014824 0.002824 0.012000 1.790966 2.202066 -0.191400 -0.349294 1.646518 -0.049196 1.524314 0.000023 37 H 7.733139 6.690027 11.552554 0.114706 1.170054 0.85370003E+01 0.83723054E+02 1.722390 1.624418 -0.978692 2.415297 0.998480 3.285940 8.689849 0.538821 1.159101 -0.739357 -0.034842 0.008184 0.016837 0.039553 -0.002923 -0.012957 -0.004420 0.015089 0.013188 -0.014211 -0.003660 0.017872 1.770830 2.204118 -0.280077 -0.237593 1.463097 -0.002999 1.645276 0.000170 38 H 9.194222 5.368042 12.767486 0.109448 1.110193 0.78449439E+01 0.76474179E+02 1.756170 1.624988 -0.932152 2.434263 0.998204 3.473076 9.620571 0.497782 1.262239 -0.712911 -0.012832 -0.014881 0.030451 0.036240 -0.003580 -0.007617 -0.011732 0.016785 0.007258 -0.018736 0.004894 0.013842 1.831490 1.600451 -0.039796 -0.154236 1.565790 -0.415529 2.328228 0.000021 39 H -1.926462 5.823484 9.928682 0.098615 1.163174 0.83016471E+01 0.82763162E+02 1.848240 1.695619 -1.312260 2.239346 0.994482 3.883712 11.178424 0.473053 1.298743 -0.701998 0.029061 -0.008441 -0.011668 0.032433 -0.006896 -0.000788 -0.004010 0.018612 -0.002581 -0.012559 0.000525 0.012034 1.957655 2.485653 -0.305607 -0.344403 1.558784 -0.067611 1.828529 0.000580 40 H 10.387993 6.996336 8.668576 0.106049 1.229647 0.89907832E+01 0.91212745E+02 1.911339 1.761987 -1.302317 2.256238 0.993443 3.792531 10.923202 0.466239 1.294909 -0.704255 0.009644 0.009430 -0.033959 0.036540 -0.002709 -0.007246 -0.003954 0.007334 0.026428 -0.011089 -0.001865 0.012955 2.006870 1.848856 -0.000871 -0.233937 1.761421 -0.462654 2.410333 0.000563 41 H 6.391177 6.379532 16.343334 0.114107 1.130033 0.78473892E+01 0.76620429E+02 1.774626 1.620855 -1.206478 2.301916 0.996024 3.594765 10.015255 0.499681 1.255435 -0.712790 -0.032314 -0.020861 0.001972 0.038513 0.001075 0.002830 0.001848 0.007818 -0.028961 -0.010329 0.000952 0.009377 1.888456 2.330369 0.507305 -0.194261 1.986799 -0.107344 1.348199 -0.000519 42 H 6.303194 8.685214 16.390885 0.107987 1.099839 0.78665565E+01 0.76507303E+02 1.718054 1.606303 -1.008797 2.395610 0.997557 3.484922 9.547991 0.512020 1.229989 -0.719699 -0.030321 0.014210 0.005020 0.033860 -0.001789 -0.005754 0.002096 0.004076 -0.039137 -0.014618 0.003811 0.010807 1.772340 2.196971 -0.283189 -0.139807 1.818938 -0.007954 1.301111 -0.000024 43 H -3.594185 8.860265 15.808383 0.113916 1.176848 0.84588143E+01 0.83234084E+02 1.766625 1.644732 -0.932312 2.435355 0.998600 3.355676 9.054498 0.519042 1.199256 -0.728964 0.030327 0.017033 -0.009586 0.036079 0.000009 -0.007030 -0.001524 0.004442 -0.045701 -0.017166 0.005467 0.011699 1.834730 2.175341 0.440829 -0.101285 1.982959 -0.001909 1.345891 -0.000022 44 H 10.312736 6.558534 15.858312 0.112576 1.110401 0.79424871E+01 0.77283212E+02 1.726131 1.613022 -0.894892 2.452930 0.998890 3.381433 9.208851 0.512416 1.228443 -0.721307 0.035064 -0.016453 -0.003561 0.038895 -0.001544 -0.003897 -0.000885 0.015064 -0.044592 -0.015440 -0.000153 0.015593 1.791712 2.181447 -0.365360 -0.130212 1.813072 0.085863 1.380616 -0.000122 45 H 6.334053 10.728444 15.454127 0.110532 1.103555 0.78384763E+01 0.75730966E+02 1.691375 1.581381 -0.873682 2.458431 0.999092 3.340447 8.952781 0.529897 1.196389 -0.728863 -0.026774 -0.016533 -0.011957 0.033663 0.000458 0.010686 0.002771 0.003060 -0.038630 -0.017632 0.004867 0.012766 1.747779 1.984355 0.318870 0.273551 1.858699 0.093127 1.400284 0.000014 46 H 9.218148 -2.083706 15.518321 0.105842 1.067028 0.71864406E+01 0.68738969E+02 1.722059 1.559979 -1.015374 2.393192 0.997080 3.535986 9.796495 0.504269 1.269857 -0.709739 -0.031379 0.016435 -0.011859 0.037355 -0.001420 0.009562 -0.000193 0.014266 -0.027020 -0.012767 -0.002725 0.015492 1.831749 2.255262 -0.456693 0.387808 1.812315 -0.153091 1.427670 -0.000222 47 H -0.972973 -1.969448 17.013805 0.100358 1.268969 0.88337641E+01 0.88965700E+02 1.919533 1.719049 -1.328291 2.228894 0.994375 3.846050 10.932070 0.484805 1.254475 -0.711938 0.028754 0.014922 0.008684 0.033540 -0.000557 0.008565 -0.000153 -0.000050 -0.009719 -0.009726 0.001605 0.008122 2.068627 2.603073 0.552341 0.340167 2.102143 0.211175 1.500666 -0.000073 48 H -3.827488 10.841004 16.906815 0.104623 1.161336 0.83443472E+01 0.82302927E+02 1.779481 1.652703 -1.010515 2.390393 0.997535 3.523653 9.700486 0.505888 1.227520 -0.720554 0.028891 -0.015707 0.011311 0.034775 -0.003372 0.012380 -0.001230 0.000381 -0.026582 -0.016238 0.002893 0.013345 1.841508 2.282837 -0.290334 0.265867 1.859772 -0.046718 1.381915 -0.000012 49 H 7.210137 3.493429 21.376624 0.115211 1.221441 0.87333906E+01 0.86791757E+02 1.825189 1.680179 -1.010470 2.401690 0.997419 3.416051 9.321588 0.508453 1.212158 -0.725619 -0.035076 0.016773 -0.005251 0.039233 -0.011456 -0.001014 0.004242 0.012627 -0.010918 -0.012425 -0.002967 0.015392 1.906323 2.515564 -0.274365 0.257512 1.467057 -0.068705 1.736349 -0.000116 50 H 8.091672 3.521915 23.504538 0.106106 1.175005 0.83955317E+01 0.82233576E+02 1.743449 1.621310 -0.908614 2.438692 0.998768 3.354682 8.951604 0.532586 1.174127 -0.734819 -0.018442 0.016458 0.023929 0.034403 -0.012855 -0.000525 0.005022 0.013348 0.014989 -0.017704 0.004501 0.013203 1.807050 1.763956 -0.166185 -0.200896 1.401065 0.241066 2.256129 0.000021 51 H -2.420303 1.814676 22.127932 0.106323 1.145549 0.80682034E+01 0.78302034E+02 1.721275 1.594171 -0.874606 2.456360 0.999012 3.314806 8.825268 0.534301 1.181202 -0.733188 0.030750 -0.010353 0.002750 0.032562 -0.009650 -0.001300 0.005078 0.021985 0.011978 -0.017494 0.003862 0.013632 1.785253 2.239491 -0.251247 0.272433 1.351813 -0.022664 1.764456 0.000082 52 H 10.498716 1.703944 20.061834 0.105202 1.196580 0.85323806E+01 0.84407961E+02 1.799379 1.658693 -1.048424 2.371952 0.997643 3.497624 9.561591 0.512035 1.209186 -0.725152 0.017704 -0.016138 -0.025632 0.035083 -0.009806 -0.002517 0.006113 0.011951 -0.001626 -0.012727 -0.001006 0.013733 1.893721 1.783476 -0.230444 -0.333687 1.521442 0.349357 2.376246 0.000752 53 H 4.269180 0.819107 13.252508 0.125722 1.107702 0.78303578E+01 0.75987946E+02 1.731783 1.608296 -1.003447 2.417855 0.997625 3.333405 9.091704 0.509520 1.238744 -0.719176 -0.030384 0.029253 -0.004046 0.042371 -0.008874 0.009812 -0.000047 -0.002413 -0.010663 -0.013651 0.000029 0.013622 1.821854 1.897332 -0.542648 -0.027306 2.035257 0.121622 1.532975 0.000012 54 H 4.259133 -0.860792 11.685698 0.114716 1.045511 0.73485129E+01 0.69539772E+02 1.605661 1.511099 -0.823690 2.486459 0.999462 3.194974 8.348025 0.555463 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-0.002516 0.008987 12.722277 11.077731 0.847550 -1.191260 21.852630 -0.755533 5.236471 -0.003673 74 C 1.454075 3.296608 7.524971 -0.086660 35.204665 0.41674135E+03 0.97322462E+04 9.482165 6.909797 -0.087091 1.952124 0.999532 29.019815 84.211177 0.610470 0.429631 -1.051828 -0.017486 -0.020611 0.002892 0.027183 0.021933 0.006399 -0.001660 0.020665 0.052438 -0.033446 0.012068 0.021378 11.746904 11.547991 -0.017056 -1.142297 18.691788 -0.356529 5.000932 0.002739 75 C 1.503876 1.904253 7.498818 -0.148385 36.489352 0.42596942E+03 0.99842545E+04 9.616559 6.911839 0.094456 2.001066 0.999679 29.557609 85.421721 0.621339 0.420572 -1.059365 -0.011008 0.030869 0.002687 0.032882 -0.023880 -0.004986 0.000765 0.020670 -0.019443 -0.023052 -0.006790 0.029842 12.093051 11.114036 2.105481 -0.890156 20.203118 -0.409526 4.961999 -0.000437 76 C 0.385493 1.142071 7.636716 0.083370 39.155257 0.39617309E+03 0.90514365E+04 10.109236 6.652823 -0.114863 1.976861 0.999299 26.170585 72.879449 0.639905 0.418946 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2.544578 18.571862 0.905384 5.818368 0.001622 82 C -2.398145 11.933673 7.489308 -0.043120 37.770830 0.40829171E+03 0.93666701E+04 9.662280 6.636350 0.108412 2.042613 0.999451 26.794022 73.936004 0.660043 0.404501 -1.081425 -0.000437 0.047868 0.007657 0.048479 0.002560 -0.008207 -0.002944 0.018191 0.014707 -0.012143 -0.002457 0.014601 12.705155 11.472518 -0.740170 2.173276 21.053938 1.107988 5.589008 0.000830 83 C 10.333568 12.608160 7.089878 -0.099726 36.751673 0.41960668E+03 0.98494087E+04 9.815421 6.972756 -0.184296 1.915008 0.999417 29.657583 87.246325 0.600538 0.434508 -1.045302 0.013758 0.032078 0.023549 0.042105 0.023372 -0.009368 -0.004586 0.038667 0.056514 -0.039752 0.009395 0.030356 12.260523 12.475770 -0.341960 2.177013 18.797695 0.687614 5.508104 0.001668 84 C -0.586752 -1.101635 7.151694 -0.142943 36.636902 0.42056874E+03 0.98412698E+04 9.689974 6.894617 0.076901 1.998957 0.999589 29.495722 85.597263 0.617557 0.423852 -1.055698 0.008839 -0.032852 0.007804 0.034904 -0.022413 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10.716599 8.329758 -1.634953 -2.906222 6.623047 2.701460 17.196990 0.055752 207 O 6.785179 1.248522 16.206386 -0.573519 37.297076 0.53457744E+03 0.12865082E+05 8.924029 7.156706 0.167360 2.104064 0.995941 27.930874 74.066222 0.708365 0.359292 -1.135893 -0.042360 -0.046522 0.013127 0.064273 0.033711 0.024263 -0.050318 0.047896 0.075276 -0.082804 0.028737 0.054067 10.921720 13.505884 2.102172 4.260087 8.760833 3.372120 10.498445 0.069251 208 O 4.947146 2.103450 15.351416 -0.555398 36.001793 0.52547631E+03 0.12593852E+05 8.743320 7.108316 0.077850 2.084383 0.993984 27.648439 73.203157 0.708743 0.360588 -1.134693 0.019248 -0.000743 -0.040492 0.044840 -0.025217 -0.022084 -0.053555 -0.032410 -0.124896 -0.080285 0.013309 0.066976 10.690588 13.068321 -3.705317 -1.563241 11.352128 2.777423 7.651316 0.069959 209 O 4.223184 1.888694 18.150516 -0.566295 38.226635 0.53680254E+03 0.12926793E+05 9.083717 7.185679 0.115551 2.089442 0.995551 27.782914 73.599272 0.705144 0.360705 -1.135240 -0.013610 -0.032659 0.029978 0.046373 -0.022747 -0.039589 -0.001893 -0.034258 -0.175334 -0.077213 0.016876 0.060337 11.214264 14.554381 1.630664 -5.038018 6.369573 -0.399764 12.718839 0.060708 210 O 2.047192 1.681869 18.201633 -0.613990 45.661430 0.63250242E+03 0.15855309E+05 10.209997 7.780066 0.063460 2.043631 0.997415 29.166013 78.607506 0.680860 0.358869 -1.137673 0.056369 0.017447 0.022480 0.063144 -0.024141 0.049258 -0.007485 -0.078278 -0.140987 -0.083490 0.009720 0.073769 13.147086 15.991966 3.399202 6.727684 7.884559 2.628200 15.564733 0.062201 211 O 2.810425 3.963739 16.382801 -0.557129 40.101252 0.54202226E+03 0.13083863E+05 9.399618 7.256391 0.123077 2.099904 0.995406 27.497361 72.925914 0.696517 0.364297 -1.132452 0.013716 0.029737 -0.000785 0.032757 0.048826 -0.032052 0.008021 -0.006945 0.151530 -0.080701 0.017618 0.063083 11.567690 8.713707 2.816081 1.887877 19.131656 2.891205 6.857706 0.042784 212 O 4.598830 4.826336 17.384704 -0.573141 34.564843 0.48888530E+03 0.11464692E+05 8.362826 6.770396 0.537838 2.232930 0.997013 27.153772 70.257701 0.742845 0.351603 -1.146124 -0.025622 0.014797 -0.012556 0.032142 -0.002591 0.003966 -0.035140 0.115924 0.068586 -0.081264 0.033151 0.048113 9.966750 14.817884 -2.979165 2.214955 9.100195 -1.047053 5.982171 0.050217 213 O 2.972653 -0.163413 15.961498 -0.543025 38.360894 0.54026150E+03 0.13011551E+05 9.083272 7.213910 0.090229 2.093773 0.994538 27.231823 71.792380 0.704064 0.361217 -1.136533 -0.006982 -0.027043 0.000799 0.027941 0.053523 0.028999 -0.014150 0.012167 0.117734 -0.080991 0.027139 0.053852 11.021571 8.973973 3.281063 -1.879836 17.570523 -1.492386 6.520215 0.044493 214 O 1.060311 -0.817915 16.934632 -0.607403 38.896907 0.56361433E+03 0.13678796E+05 9.016625 7.270360 0.348195 2.150634 0.996903 28.171285 73.855623 0.717595 0.351691 -1.147460 0.035411 -0.034881 -0.041961 0.065049 0.003800 0.015888 0.016258 0.109574 0.065603 -0.068649 0.015432 0.053217 10.583387 15.564925 -2.703545 -2.356693 10.209058 1.222293 5.976179 0.060153 215 O 1.900587 2.286269 14.155980 -0.529861 29.481756 0.43309820E+03 0.98345818E+04 7.447509 6.303830 0.544969 2.239279 0.997637 26.404127 66.808088 0.783940 0.344076 -1.154548 -0.007223 0.012540 -0.004692 0.015213 0.014625 -0.014519 0.043434 0.039548 -0.192310 -0.086440 0.029793 0.056647 8.678884 12.883956 -2.836767 0.465016 6.219091 -0.382623 6.933604 0.051798 216 O 0.430654 2.105347 15.793880 -0.613789 41.576548 0.61346807E+03 0.15248890E+05 9.505248 7.645131 0.123980 2.074211 0.995690 28.770850 77.013619 0.689685 0.357280 -1.139850 0.000643 0.031854 -0.061644 0.069391 0.039742 0.003773 0.028999 -0.076199 0.074258 -0.068160 0.004731 0.063429 11.237063 9.449392 0.002305 0.781343 9.646913 -5.346376 14.614884 0.077476 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 39.958636 The total net atomic charge of the unit cell is -0.000002 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= 472904 The rms potential error without charges in kcal/mol is= 4.02815 The rms potential error with partial charges in kcal/mol is= 0.81139 The RRMSE value at monopole order= 0.20143 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.80627 The RRMSE value at monopole order with cloud penetration is= 0.20016 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.42030 The RRMSE value at dipole order= 0.10434 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.40877 The RRMSE value at dipole order with cloud penetration= 0.10148 ****************************************************** 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.