112 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 12.728700 0.000000 0.000000 }, { -1.795799 12.601385 0.000000 }, { 5.715279 6.084842 10.994922 }] Mn 1.959740 9.343113 5.497461 1.073189 Mn 5.466450 6.300692 0.000000 1.078157 Mn 3.020168 7.023227 2.748730 1.073633 Mn 13.628012 11.663000 8.246191 1.073645 H 13.317110 5.823992 7.946030 0.104270 H 11.163207 16.461137 9.053219 0.090670 H 12.214648 14.413646 5.799821 0.111270 H 14.259624 3.780449 4.651951 0.118733 H 11.351346 11.730367 5.726155 0.133038 H 9.153317 11.417649 5.158817 0.132626 H 9.473528 7.641303 6.395746 0.132203 H 11.661596 8.028922 6.870727 0.127415 H 7.891271 10.531425 8.546353 0.103829 H 5.997197 9.899780 7.439164 0.089868 H 16.550554 10.651849 10.692562 0.110914 H 0.019926 5.091373 0.845510 0.118810 H 14.015911 9.418618 10.766228 0.134636 H 8.301147 1.113615 0.338644 0.132391 H 10.232672 6.982684 10.096637 0.128555 H 10.307714 9.203552 9.621656 0.126257 H 3.331070 12.862235 3.048892 0.104271 H 5.484973 2.225090 1.941703 0.090671 H 4.433532 4.272581 5.195101 0.111272 H 2.388556 14.905778 6.342971 0.118730 H 5.296834 6.955860 5.268767 0.133043 H 7.494863 7.268578 5.836105 0.132631 H 7.174652 11.044924 4.599176 0.132208 H 4.986584 10.657305 4.124195 0.127418 H 8.756909 8.154802 2.448569 0.103831 H 10.650983 8.786447 3.555758 0.089869 H 0.097626 8.034378 0.302360 0.110917 H 16.628254 13.594854 10.149412 0.118808 H 2.632269 9.267609 0.228694 0.134640 H 8.347033 17.572612 10.656278 0.132395 H 6.415508 11.703543 0.898285 0.128559 H 6.340466 9.482675 1.373266 0.126261 C 14.196197 6.289315 5.457879 0.599775 C 13.880389 5.019449 6.178047 -0.020308 C 13.461710 5.016056 7.506233 -0.122945 C 11.459578 16.438124 8.171426 -0.123579 C 11.684348 15.209454 7.563407 -0.018442 C 12.067861 15.219061 6.239618 -0.108442 C 14.034981 3.803074 5.553535 -0.102615 C 11.580717 13.929990 8.323156 0.611125 C 10.961310 10.895956 5.864691 0.002262 C 9.640850 10.707541 5.512854 -0.161052 C 9.026791 9.471150 5.683275 0.078761 C 9.831781 8.485619 6.234121 -0.169696 C 11.137177 8.724650 6.543078 -0.030016 C 2.512644 5.382535 0.039582 0.599826 C 7.015311 10.975569 10.314336 -0.022592 C 7.071017 10.560595 8.986150 -0.124564 C 5.932604 10.189942 8.320957 -0.120194 C 4.684514 10.239122 8.928976 -0.019689 C 4.639921 10.620159 10.252765 -0.106597 C 5.789294 10.957008 10.938848 -0.101784 C 16.161165 9.956015 8.169227 0.610739 C 13.244872 8.914762 10.627692 -0.000239 C 7.529359 1.496087 -0.015393 -0.163647 C 12.107245 6.798578 10.809108 0.079086 C 11.018000 7.456473 10.258262 -0.164417 C 11.070471 8.782534 9.949305 -0.031399 C 2.451983 12.396912 5.537043 0.599774 C 2.767791 13.666778 4.816875 -0.020309 C 3.186470 13.670171 3.488689 -0.122944 C 5.188602 2.248103 2.823496 -0.123578 C 4.963832 3.476773 3.431515 -0.018437 C 4.580319 3.467166 4.755304 -0.108446 C 2.613199 14.883153 5.441387 -0.102610 C 5.067463 4.756237 2.671766 0.611125 C 5.686870 7.790271 5.130231 0.002263 C 7.007330 7.978686 5.482068 -0.161052 C 7.621389 9.215077 5.311647 0.078766 C 6.816399 10.200608 4.760801 -0.169696 C 5.511003 9.961577 4.451844 -0.030015 C 14.135536 13.303692 10.955340 0.599826 C 9.632869 7.710658 0.680586 -0.022594 C 9.577163 8.125632 2.008772 -0.124564 C 10.715576 8.496285 2.673965 -0.120193 C 11.963666 8.447105 2.065946 -0.019684 C -0.720441 8.066068 0.742157 -0.106600 C 10.858886 7.729219 0.056074 -0.101779 C 0.487015 8.730212 2.825695 0.610739 C 3.403308 9.771465 0.367230 -0.000240 C 3.403542 11.105298 0.015393 -0.163645 C 4.540935 11.887649 0.185814 0.079086 C 5.630180 11.229754 0.736660 -0.164416 C 5.577709 9.903693 1.045617 -0.031400 N 11.686390 9.935580 6.385851 0.368255 N 12.191804 9.497096 10.106532 0.368899 N 4.961790 8.750647 4.609071 0.368257 N 4.456376 9.189131 0.888390 0.368902 O 14.169307 7.370600 6.127470 -0.580128 O 1.760859 6.204859 4.239642 -0.567901 O 11.107063 13.963251 9.485319 -0.570013 O 11.971740 12.886172 7.734928 -0.603556 O 12.940234 10.144243 6.733290 -0.503239 O 9.302184 11.593304 10.364913 -0.581067 O 2.387648 5.661052 1.257819 -0.566926 O 3.532214 9.491787 7.007064 -0.570218 O 15.072623 10.195865 8.757455 -0.603883 O 12.221484 10.767836 9.759093 -0.504407 O 2.478873 11.315627 4.867452 -0.580135 O 14.887321 12.481368 6.755280 -0.567902 O 5.541117 4.722976 1.509603 -0.570012 O 4.676440 5.800055 3.259994 -0.603556 O 3.707946 8.541984 4.261632 -0.503237 O 7.345996 7.092923 0.630009 -0.581072 O 14.260532 13.025175 9.737103 -0.566925 O 13.115966 9.194440 3.987858 -0.570215 O 1.575557 8.490362 2.237467 -0.603882 O 4.426696 7.918391 1.235829 -0.504406 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 1.959740 9.343113 5.497461 1.073189 121.988924 0.26292460E+04 0.91802341E+05 21.230713 17.703797 0.067997 1.824153 0.999325 53.255471 156.201908 0.392420 0.447026 -1.103952 0.000003 0.000002 0.000004 0.000005 -0.013178 -0.031579 -0.012101 0.023358 0.124891 -0.046145 -0.010934 0.057080 25.902809 26.391627 1.554084 2.102390 29.118943 5.623124 22.197858 -4.577453 2 Mn 5.466450 6.300692 0.000000 1.078157 121.656465 0.26201236E+04 0.91406676E+05 21.199382 17.678226 0.057808 1.822287 0.999340 53.143021 155.819197 0.392521 0.447288 -1.103763 0.000002 0.000003 -0.000005 0.000006 -0.014704 0.008469 0.032074 -0.016613 0.121306 -0.044769 -0.010914 0.055683 25.864124 28.601032 1.869467 -5.253353 26.840959 -2.855278 22.150382 4.608875 3 Mn 3.020168 7.023227 2.748730 1.073633 120.050559 0.24728161E+04 0.85314909E+05 21.158975 17.346853 0.068876 1.815386 0.999993 53.862734 158.788447 0.389038 0.456332 -1.094568 -0.029841 -0.034349 0.000272 0.045502 0.023549 0.023593 -0.020310 -0.008739 -0.097532 -0.053613 0.013402 0.040212 25.581593 24.068414 -1.592896 -3.095364 23.614632 2.682726 29.061732 4.552039 4 Mn 13.628012 11.663000 8.246191 1.073645 120.051279 0.24728385E+04 0.85315670E+05 21.158877 17.346798 0.068893 1.815398 0.999993 53.862047 158.785166 0.389044 0.456325 -1.094575 0.029839 0.034347 -0.000272 0.045499 0.023557 0.023594 -0.020314 -0.008740 -0.097515 -0.053616 0.013399 0.040217 25.581453 24.068245 -1.592830 -3.095359 23.614472 2.682707 29.061641 4.551944 5 H 13.317110 5.823992 7.946030 0.104270 1.123410 0.81951894E+01 0.81153282E+02 1.788143 1.674143 -1.223631 2.288427 0.995466 3.712417 10.528053 0.482283 1.282500 -0.706686 -0.003187 0.030328 0.016840 0.034836 -0.002978 -0.003648 0.004634 -0.016338 0.008854 -0.010804 -0.000018 0.010822 1.839152 1.398691 -0.194656 -0.175271 2.354177 0.308538 1.764589 0.000105 6 H 11.163207 16.461137 9.053219 0.090670 1.148308 0.82858850E+01 0.82887376E+02 1.847724 1.704465 -1.535806 2.125779 0.991863 4.092344 11.949276 0.465681 1.314826 -0.697134 -0.008822 -0.000812 0.029573 0.030871 -0.000375 -0.005753 0.000339 -0.012982 0.016427 -0.011216 0.003705 0.007511 1.923993 1.488194 -0.038097 -0.466267 1.641636 -0.011224 2.642149 0.000122 7 H 12.214648 14.413646 5.799821 0.111270 1.116680 0.81345655E+01 0.79590186E+02 1.727394 1.629064 -0.957325 2.420782 0.998391 3.410451 9.299683 0.511691 1.223414 -0.722376 0.009490 -0.031848 -0.019772 0.038669 -0.000962 -0.005100 0.010094 -0.019597 0.026334 -0.015349 -0.002619 0.017967 1.768248 1.406683 -0.088759 -0.117113 2.304857 0.254632 1.593205 -0.000172 8 H 14.259624 3.780449 4.651951 0.118733 1.126060 0.83180979E+01 0.81839526E+02 1.741307 1.652044 -1.001376 2.407175 0.998152 3.379255 9.239671 0.505961 1.230412 -0.721361 0.008731 -0.003275 -0.039346 0.040436 -0.000663 -0.004447 0.008451 -0.015835 0.043870 -0.015900 -0.003235 0.019134 1.773048 1.462987 -0.000264 -0.273388 1.560895 -0.110325 2.295263 -0.000144 9 H 11.351346 11.730367 5.726155 0.133038 1.064835 0.74806872E+01 0.72036195E+02 1.717135 1.593922 -0.925988 2.458075 0.999163 3.286962 9.039025 0.499428 1.273573 -0.711571 0.015909 0.044388 -0.009772 0.048155 0.000284 0.000112 -0.015142 -0.004758 -0.040852 -0.021172 0.004428 0.016743 1.790166 1.670814 0.468137 0.026170 2.296622 0.023846 1.403061 -0.000130 10 H 9.153317 11.417649 5.158817 0.132626 0.980501 0.69582978E+01 0.64712328E+02 1.520498 1.459996 -0.805188 2.511125 0.999695 3.017767 7.721772 0.573311 1.148766 -0.742476 -0.019356 0.029065 -0.012122 0.036964 -0.000327 0.005304 -0.006829 -0.008591 -0.037985 -0.015934 0.003157 0.012777 1.528135 1.670264 -0.212436 0.203686 1.583833 -0.151532 1.330308 -0.000029 11 H 9.473528 7.641303 6.395746 0.132203 0.990305 0.71658896E+01 0.67391215E+02 1.555271 1.501558 -0.807703 2.509265 0.999687 3.074498 8.010210 0.551986 1.179900 -0.734719 -0.013839 -0.033500 0.004641 0.036541 0.001442 0.003135 -0.007354 -0.008454 -0.036432 -0.015031 0.002514 0.012517 1.555065 1.616497 0.230064 0.043623 1.727077 -0.096376 1.321622 0.000091 12 H 11.661596 8.028922 6.870727 0.127415 1.016851 0.72557665E+01 0.70215319E+02 1.734715 1.621736 -1.130859 2.356267 0.996611 3.560165 10.225429 0.465639 1.359277 -0.691343 0.022461 -0.038880 0.009851 0.045969 0.002300 0.009275 -0.006911 -0.017834 -0.044981 -0.021085 0.003211 0.017874 1.809371 1.907460 -0.493238 0.221408 1.937586 -0.260974 1.583068 0.000174 13 H 7.891271 10.531425 8.546353 0.103829 1.126317 0.82233663E+01 0.81512257E+02 1.791884 1.677517 -1.230360 2.285377 0.995241 3.720498 10.560399 0.481523 1.283263 -0.706494 0.031329 0.001570 -0.016722 0.035547 -0.000919 -0.004995 0.002790 0.017418 0.010398 -0.010981 0.000199 0.010782 1.843092 2.395152 -0.053539 -0.330876 1.365804 0.130471 1.768319 -0.000024 14 H 5.997197 9.899780 7.439164 0.089868 1.156792 0.83618439E+01 0.83887424E+02 1.860900 1.715243 -1.539126 2.123506 0.991832 4.116768 12.060905 0.462733 1.319412 -0.696120 0.000965 -0.008946 -0.029752 0.031083 0.001843 -0.001242 0.005601 0.012930 0.016523 -0.011411 0.003917 0.007494 1.938489 1.659942 -0.015350 -0.055387 1.489755 0.469040 2.665771 0.000136 15 H 16.550554 10.651849 10.692562 0.110914 1.120754 0.81726530E+01 0.80082902E+02 1.734228 1.634939 -0.966608 2.417004 0.998259 3.417130 9.335022 0.509634 1.226510 -0.721680 -0.033140 0.004750 0.019913 0.038953 0.001677 -0.010526 0.003363 0.019760 0.027156 -0.015465 -0.002495 0.017960 1.775501 2.322909 0.040401 -0.270684 1.404344 0.080548 1.599251 -0.000133 16 H 0.019926 5.091373 0.845510 0.118810 1.127292 0.83310243E+01 0.82010292E+02 1.743659 1.654200 -1.004330 2.406147 0.998065 3.381545 9.252724 0.505158 1.231711 -0.721067 -0.004400 0.008145 0.039383 0.040457 0.001396 -0.008983 0.003235 0.015754 0.044121 -0.015968 -0.003248 0.019215 1.775503 1.561136 0.013471 0.070863 1.466714 0.286835 2.298659 -0.000181 17 H 14.015911 9.418618 10.766228 0.134636 1.062442 0.74607506E+01 0.71797394E+02 1.714369 1.591596 -0.926984 2.457514 0.999116 3.283964 9.028288 0.499880 1.273252 -0.711605 0.040969 0.021748 0.009582 0.047363 0.001369 0.014960 0.001885 0.004231 -0.040999 -0.021157 0.004407 0.016750 1.787178 2.149313 0.535330 -0.019875 1.811043 -0.029227 1.401178 0.000002 18 H 8.301147 1.113615 0.338644 0.132391 0.981294 0.69641326E+01 0.64765421E+02 1.519381 1.459012 -0.800660 2.512011 0.999725 3.020738 7.723560 0.574576 1.146258 -0.743050 0.031878 -0.014829 0.012209 0.037218 0.000875 0.007441 -0.004294 0.008247 -0.038169 -0.015953 0.003273 0.012680 1.527013 1.643415 -0.215580 0.178425 1.608158 -0.180063 1.329465 -0.000100 19 H 10.232672 6.982684 10.096637 0.128555 0.996742 0.72200449E+01 0.67993596E+02 1.558292 1.504228 -0.804244 2.508930 0.999698 3.085927 8.032042 0.553426 1.175219 -0.735827 -0.032270 -0.018843 -0.005399 0.037756 0.002554 0.007621 -0.002181 0.007321 -0.036281 -0.014964 0.002531 0.012433 1.558111 1.664210 0.237431 0.101924 1.686431 -0.029655 1.323692 -0.000098 20 H 10.307714 9.203552 9.621656 0.126257 1.018850 0.72739575E+01 0.70430319E+02 1.736396 1.623303 -1.125429 2.358195 0.996730 3.565122 10.240070 0.465648 1.358500 -0.691492 -0.042227 0.017216 -0.010150 0.046717 0.004718 0.008026 -0.008089 0.015844 -0.045096 -0.020976 0.003117 0.017859 1.811144 2.076812 -0.469891 0.289851 1.772102 -0.182542 1.584517 0.000155 21 H 3.331070 12.862235 3.048892 0.104271 1.123421 0.81952951E+01 0.81154615E+02 1.788156 1.674154 -1.223644 2.288420 0.995466 3.712445 10.528161 0.482281 1.282500 -0.706686 0.003187 -0.030327 -0.016840 0.034835 -0.002978 -0.003648 0.004634 -0.016338 0.008855 -0.010804 -0.000017 0.010821 1.839167 1.398700 -0.194658 -0.175272 2.354198 0.308541 1.764601 0.000105 22 H 5.484973 2.225090 1.941703 0.090671 1.148319 0.82859894E+01 0.82888709E+02 1.847737 1.704476 -1.535817 2.125772 0.991863 4.092374 11.949397 0.465679 1.314827 -0.697134 0.008822 0.000812 -0.029573 0.030871 -0.000375 -0.005753 0.000339 -0.012982 0.016426 -0.011216 0.003705 0.007511 1.924006 1.488203 -0.038097 -0.466271 1.641648 -0.011224 2.642168 0.000122 23 H 4.433532 4.272581 5.195101 0.111272 1.116698 0.81347321E+01 0.79592233E+02 1.727411 1.629079 -0.957345 2.420769 0.998390 3.410488 9.299812 0.511689 1.223411 -0.722376 -0.009490 0.031847 0.019773 0.038668 -0.000962 -0.005100 0.010094 -0.019596 0.026336 -0.015348 -0.002619 0.017967 1.768266 1.406696 -0.088760 -0.117115 2.304882 0.254634 1.593220 -0.000171 24 H 2.388556 14.905778 6.342971 0.118730 1.126053 0.83180257E+01 0.81838649E+02 1.741303 1.652039 -1.001370 2.407179 0.998152 3.379240 9.239625 0.505960 1.230415 -0.721360 -0.008732 0.003274 0.039346 0.040436 -0.000663 -0.004447 0.008450 -0.015835 0.043871 -0.015900 -0.003235 0.019134 1.773043 1.462983 -0.000263 -0.273387 1.560890 -0.110325 2.295257 -0.000146 25 H 5.296834 6.955860 5.268767 0.133043 1.064850 0.74808164E+01 0.72037744E+02 1.717147 1.593932 -0.926006 2.458064 0.999163 3.286993 9.039127 0.499428 1.273567 -0.711572 -0.015909 -0.044387 0.009773 0.048154 0.000283 0.000112 -0.015142 -0.004758 -0.040852 -0.021172 0.004428 0.016743 1.790179 1.670827 0.468142 0.026171 2.296640 0.023847 1.403070 -0.000128 26 H 7.494863 7.268578 5.836105 0.132631 0.980502 0.69583128E+01 0.64712548E+02 1.520503 1.460001 -0.805189 2.511126 0.999695 3.017770 7.721803 0.573308 1.148771 -0.742474 0.019356 -0.029064 0.012122 0.036964 -0.000327 0.005304 -0.006829 -0.008591 -0.037984 -0.015934 0.003156 0.012777 1.528140 1.670271 -0.212436 0.203687 1.583838 -0.151532 1.330313 -0.000029 27 H 7.174652 11.044924 4.599176 0.132208 0.990298 0.71658203E+01 0.67390382E+02 1.555260 1.501548 -0.807702 2.509267 0.999687 3.074485 8.010158 0.551989 1.179896 -0.734720 0.013839 0.033500 -0.004641 0.036542 0.001442 0.003135 -0.007354 -0.008455 -0.036432 -0.015031 0.002514 0.012517 1.555055 1.616486 0.230061 0.043622 1.727064 -0.096374 1.321614 0.000091 28 H 4.986584 10.657305 4.124195 0.127418 1.016857 0.72558120E+01 0.70215858E+02 1.734719 1.621738 -1.130868 2.356262 0.996611 3.560176 10.225462 0.465640 1.359274 -0.691344 -0.022461 0.038880 -0.009851 0.045969 0.002300 0.009275 -0.006911 -0.017834 -0.044982 -0.021086 0.003211 0.017875 1.809375 1.907463 -0.493240 0.221408 1.937591 -0.260975 1.583071 0.000174 29 H 8.756909 8.154802 2.448569 0.103831 1.126325 0.82234426E+01 0.81513227E+02 1.791894 1.677526 -1.230369 2.285372 0.995240 3.720519 10.560483 0.481522 1.283264 -0.706494 -0.031329 -0.001570 0.016722 0.035547 -0.000919 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0.72200081E+01 0.67993150E+02 1.558286 1.504223 -0.804246 2.508929 0.999698 3.085920 8.032013 0.553428 1.175216 -0.735827 0.032270 0.018843 0.005399 0.037756 0.002554 0.007621 -0.002180 0.007321 -0.036281 -0.014964 0.002531 0.012433 1.558105 1.664204 0.237430 0.101923 1.686424 -0.029655 1.323688 -0.000098 36 H 6.340466 9.482675 1.373266 0.126261 1.018853 0.72739869E+01 0.70430664E+02 1.736397 1.623304 -1.125433 2.358193 0.996730 3.565129 10.240089 0.465649 1.358496 -0.691493 0.042227 -0.017216 0.010149 0.046717 0.004718 0.008026 -0.008089 0.015844 -0.045096 -0.020976 0.003117 0.017859 1.811145 2.076814 -0.469892 0.289852 1.772103 -0.182542 1.584518 0.000155 37 C 14.196197 6.289315 5.457879 0.599775 25.175075 0.25314050E+03 0.52541403E+04 7.914981 5.634301 0.017507 2.060534 0.999448 22.343757 62.483523 0.627504 0.470273 -1.021436 0.016095 0.058931 -0.031666 0.068808 -0.026828 0.040514 0.009436 0.143243 -0.091010 -0.070157 -0.032587 0.102744 9.781232 5.090340 1.047831 -2.200005 13.629042 -1.964415 10.624314 0.004310 38 C 13.880389 5.019449 6.178047 -0.020308 38.298954 0.42580359E+03 0.98720970E+04 9.798216 6.803183 0.054100 2.022492 0.999314 26.932262 74.725306 0.648126 0.407611 -1.079292 -0.001332 -0.039800 0.025637 0.047361 -0.004956 0.008383 0.004174 0.013696 0.009354 -0.013087 0.000381 0.012706 12.454735 5.887602 1.441073 -3.124408 18.273624 -4.687777 13.202979 0.003925 39 C 13.461710 5.016056 7.506233 -0.122945 35.905677 0.43820586E+03 0.10365940E+05 9.529311 7.035843 -0.041192 1.950741 0.999705 30.003923 87.714919 0.611210 0.423629 -1.055215 0.017537 -0.025953 -0.010897 0.033164 -0.004319 0.006958 0.022683 -0.006506 -0.044114 -0.029990 0.006063 0.023927 11.301328 5.601294 0.516602 -2.961777 15.048038 -3.686311 13.254651 0.000344 40 C 11.459578 16.438124 8.171426 -0.123579 37.030675 0.45292707E+03 0.10831705E+05 9.821628 7.225231 -0.206194 1.898339 0.999280 30.485311 90.388504 0.592558 0.432222 -1.047153 0.018153 -0.004544 -0.028286 0.033916 0.000646 0.000751 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-0.161052 32.357384 0.42077342E+03 0.97846472E+04 8.772994 6.822828 0.328051 2.082744 0.999818 28.837326 81.705020 0.634888 0.414870 -1.068158 0.007188 0.002722 0.006630 0.010150 -0.013061 0.001132 0.000592 -0.022356 -0.012738 -0.015217 -0.004098 0.019315 10.187882 15.955867 2.500278 2.806801 8.639063 0.116092 5.968715 -0.000129 47 C 9.026791 9.471150 5.683275 0.078761 37.809026 0.41415864E+03 0.95631033E+04 9.886181 6.825074 0.086782 2.046477 0.999608 26.142823 73.067209 0.628919 0.421773 -1.067058 0.007740 -0.003986 -0.002841 0.009158 -0.006626 -0.001708 -0.002837 -0.015316 -0.026554 -0.010438 -0.004297 0.014735 13.124002 23.668470 1.773519 4.589136 8.497356 -0.108315 7.206181 0.000302 48 C 9.831781 8.485619 6.234121 -0.169696 32.891026 0.42389434E+03 0.98929617E+04 8.898377 6.853403 0.281600 2.064139 0.999798 29.171958 83.283472 0.631613 0.415515 -1.065853 0.008318 -0.000740 -0.014992 0.017161 0.006686 -0.015094 0.005924 -0.029846 -0.016963 -0.026125 0.006547 0.019577 10.544332 17.228948 -0.271488 3.606003 7.644789 -0.910161 6.759259 0.001879 49 C 11.137177 8.724650 6.543078 -0.030016 30.149138 0.38447210E+03 0.87979128E+04 8.612164 6.685200 0.024343 2.018402 0.998859 27.335949 78.474420 0.614039 0.435908 -1.048216 0.006544 0.011122 -0.031460 0.034004 -0.006439 0.002525 0.009917 -0.024094 -0.029230 -0.015590 -0.005629 0.021219 10.076551 14.893995 0.860105 2.530063 9.049932 -0.748107 6.285727 -0.000465 50 C 2.512644 5.382535 0.039582 0.599826 25.162663 0.25299260E+03 0.52501376E+04 7.911194 5.631770 0.020782 2.061476 0.999437 22.338179 62.455930 0.627812 0.470125 -1.021549 0.056026 0.022541 0.032217 0.068447 -0.045711 -0.004391 -0.041621 -0.122323 -0.094491 -0.070540 -0.032508 0.103048 9.776690 13.159080 2.197110 1.633277 5.550850 2.454408 10.620140 0.015076 51 C 7.015311 10.975569 10.314336 -0.022592 38.309904 0.42597126E+03 0.98755254E+04 9.793465 6.799686 0.065772 2.026232 0.999331 26.943560 74.719542 0.649079 0.407032 -1.079832 -0.037497 -0.005746 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0.001690 57 C 16.161165 9.956015 8.169227 0.610739 24.973697 0.24608364E+03 0.50839802E+04 7.899331 5.578643 -0.047305 2.041439 0.999345 22.314402 62.750534 0.625143 0.474248 -1.016826 -0.060775 -0.013543 -0.031842 0.069934 0.013539 -0.019881 -0.048607 -0.139544 -0.080149 -0.067298 -0.036692 0.103990 9.821578 13.411040 0.443778 1.877685 5.279554 2.550890 10.774140 0.009932 58 C 13.244872 8.914762 10.627692 -0.000239 28.724020 0.35182411E+03 0.78605320E+04 8.300889 6.370199 0.089191 2.050676 0.999254 26.341876 74.299268 0.633823 0.432525 -1.052084 -0.007896 -0.006610 -0.007220 0.012576 0.002260 -0.003470 0.012961 0.011156 0.016574 -0.016817 0.003207 0.013610 9.701987 9.019382 0.523828 0.494443 14.237499 -2.885274 5.849080 0.017597 59 C 7.529359 1.496087 -0.015393 -0.163647 32.435355 0.42191192E+03 0.98183130E+04 8.788413 6.833409 0.322750 2.080672 0.999801 28.882273 81.877638 0.634171 0.415035 -1.067991 0.003052 0.007469 -0.006097 0.010113 -0.009724 -0.001330 -0.001763 0.026653 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-0.603556 43.723270 0.63598162E+03 0.15957388E+05 9.900015 7.847801 0.096963 2.071631 0.995199 28.692351 77.255948 0.672212 0.363147 -1.134806 0.034217 -0.030016 -0.011318 0.046902 -0.012402 0.013789 0.051788 0.030034 -0.088156 -0.072001 0.032693 0.039308 11.719472 7.890671 -3.351805 -0.997303 18.286875 2.924245 8.980869 0.040661 107 O 3.707946 8.541984 4.261632 -0.503237 46.434114 0.66740848E+03 0.16920342E+05 10.415210 8.115940 -0.052195 2.042113 0.992297 27.898423 75.091276 0.652787 0.370098 -1.131357 0.080804 0.016803 0.034281 0.089369 0.029784 0.052020 0.025900 0.229017 -0.147746 -0.102572 -0.055037 0.157609 12.828848 19.564241 2.280606 2.597324 9.013262 2.753263 9.909041 0.001571 108 O 7.345996 7.092923 0.630009 -0.581072 39.065504 0.57812627E+03 0.14146267E+05 9.136989 7.434140 0.263716 2.127477 0.997019 28.113471 74.448987 0.698260 0.358484 -1.139901 0.028577 -0.001268 -0.015750 0.032655 -0.014865 -0.040652 -0.035044 -0.000205 -0.133195 -0.078081 0.036284 0.041796 10.613294 17.505469 1.603447 -2.434476 6.636044 0.426913 7.698368 0.038828 109 O 14.260532 13.025175 9.737103 -0.566925 39.162606 0.55835325E+03 0.13569451E+05 9.221642 7.349245 0.170768 2.108871 0.995177 27.820174 73.871206 0.694777 0.362750 -1.134411 -0.004010 0.023009 0.028474 0.036827 -0.039932 -0.002723 -0.009647 -0.086241 0.124940 -0.079897 0.031723 0.048174 10.841581 7.679625 0.752219 1.532057 7.689836 4.392114 17.155281 0.047748 110 O 13.115966 9.194440 3.987858 -0.570215 40.213553 0.58035844E+03 0.14250226E+05 9.416913 7.529400 0.126488 2.091114 0.994672 28.122307 75.214571 0.680965 0.366316 -1.130923 0.006285 -0.004803 -0.032335 0.033289 0.012550 -0.007623 -0.001929 -0.118982 0.100258 -0.077999 0.033235 0.044764 11.037772 8.827919 0.344402 1.509845 7.514461 4.588926 16.770938 -0.027405 111 O 1.575557 8.490362 2.237467 -0.603882 43.754444 0.63649100E+03 0.15973442E+05 9.904290 7.850690 0.094715 2.070773 0.995180 28.704171 77.296904 0.672117 0.363124 -1.134819 -0.034370 0.029546 0.011377 0.046730 -0.015262 -0.049498 -0.021227 -0.023493 -0.086919 -0.072047 0.033182 0.038865 11.724984 19.025402 -1.767385 -3.038499 7.164009 0.575580 8.985542 0.035564 112 O 4.426696 7.918391 1.235829 -0.504406 46.500367 0.66846456E+03 0.16954228E+05 10.425672 8.122826 -0.048502 2.042756 0.992175 27.918059 75.165848 0.652438 0.370141 -1.131297 0.004338 0.083447 -0.033945 0.090192 -0.003383 -0.018465 -0.055106 -0.235949 -0.150105 -0.102276 -0.055348 0.157624 12.843292 8.596049 0.717528 -2.362590 20.015709 -2.962802 9.918119 0.050526 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 9.940831 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= 89172 The rms potential error without charges in kcal/mol is= 4.83399 The rms potential error with partial charges in kcal/mol is= 0.57870 The RRMSE value at monopole order= 0.11971 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.58062 The RRMSE value at monopole order with cloud penetration is= 0.12011 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.27045 The RRMSE value at dipole order= 0.05595 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.25441 The RRMSE value at dipole order with cloud penetration= 0.05263 ****************************************************** 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.