108 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 7.877300 0.000000 0.000000 }, { 0.000000 10.791000 0.000000 }, { 0.000000 -1.034872 19.680811 }] Mn 4.568283 2.325466 19.368477 0.930769 Mn 5.063686 2.345755 15.153240 0.915262 Mn 0.629633 6.913226 10.152740 0.930616 Mn 1.125036 6.892937 14.367976 0.915295 Mn 3.309017 7.430662 0.312334 0.930721 Mn 2.813614 7.410373 4.527571 0.915287 Mn 7.247667 2.842902 9.528071 0.930700 Mn 6.752264 2.863191 5.312835 0.915262 H 0.966545 0.261175 11.778965 0.144097 H 7.718966 -0.182800 12.772846 0.158398 H 0.172513 0.503848 15.229012 0.134750 H 2.007136 1.522940 16.472839 0.112820 H 3.376999 0.615674 12.938165 0.104466 H 4.905195 8.977517 17.742251 0.144078 H 3.780316 9.421492 16.748370 0.158394 H 4.111163 8.734844 14.292205 0.134744 H 5.945786 7.715752 13.048378 0.112806 H 7.315649 8.623018 16.583051 0.104437 H 6.910755 9.494953 7.901846 0.144079 H 0.158334 9.938928 6.907965 0.158393 H 7.704787 9.252280 4.451799 0.134750 H 5.870164 8.233188 3.207972 0.112834 H 4.500301 9.140454 6.742646 0.104464 H 2.972105 0.778611 1.938560 0.144083 H 4.096984 0.334636 2.932441 0.158396 H 3.766137 1.021284 5.388606 0.134752 H 1.931514 2.040376 6.632433 0.112851 H 0.561651 1.133110 3.097760 0.104449 C 3.542422 4.940801 14.516566 0.591746 C 3.508549 4.869249 16.020967 0.011806 C 3.069784 5.689072 17.052635 -0.002252 C 2.425421 7.038171 17.171508 0.596179 C 1.112275 9.095216 12.302475 0.666223 C 0.790881 -0.253797 12.583911 -0.275650 C 1.035865 0.651849 14.918055 -0.092499 C 2.058338 1.208468 15.599011 -0.050299 C 2.813772 0.719618 13.670291 0.088464 C 7.481072 4.297891 15.004650 0.591752 C 7.447199 4.369443 13.500249 0.011782 C 7.008434 3.549620 12.468581 -0.002262 C 6.364071 2.200521 12.349709 0.596193 C 5.050925 0.143476 17.218742 0.666223 C 4.729531 9.492489 16.937306 -0.275637 C 4.974515 8.586843 14.603162 -0.092514 C 5.996988 8.030224 13.922206 -0.050284 C 6.752422 8.519074 15.850925 0.088456 C 4.334878 4.815327 5.164245 0.591734 C 4.368751 4.886879 3.659844 0.011803 C 4.807516 4.067056 2.628176 -0.002261 C 5.451879 2.717957 2.509303 0.596178 C 6.765025 0.660912 7.378336 0.666224 C 7.086419 10.009925 7.096900 -0.275638 C 6.841435 9.104279 4.762756 -0.092503 C 5.818962 8.547660 4.081800 -0.050303 C 5.063528 9.036510 6.010520 0.088461 C 0.396228 5.458237 4.676161 0.591745 C 0.430101 5.386685 6.180562 0.011779 C 0.868866 6.206508 7.212230 -0.002263 C 1.513229 7.555607 7.331102 0.596187 C 2.826375 9.612652 2.462069 0.666221 C 3.147769 0.263639 2.743505 -0.275644 C 2.902785 1.169285 5.077649 -0.092502 C 1.880312 1.725904 5.758605 -0.050298 C 1.124878 1.237054 3.829886 0.088458 N 4.040267 3.755915 16.589940 -0.176338 N 3.926046 3.885112 17.908948 -0.082123 N 3.356518 5.047469 18.213607 -0.253128 N 3.187943 1.243306 14.813353 -0.304612 N 1.524258 0.349842 13.684068 0.088366 N 0.101617 5.482777 12.931277 -0.176352 N -0.012604 5.353580 11.612269 -0.082085 N 7.295168 4.191223 11.307610 -0.253129 N 7.126593 7.995386 14.707864 -0.304623 N 5.462908 8.888850 15.837149 0.088355 N 3.837033 6.000213 3.090871 -0.176333 N 3.951254 5.871016 1.771863 -0.082097 N 4.520782 4.708659 1.467204 -0.253158 N 4.689357 8.512822 4.867458 -0.304610 N 6.353042 9.406286 5.996743 0.088369 N 7.775683 4.273351 6.749534 -0.176340 N 0.012604 4.402548 8.068542 -0.082106 N 0.582132 5.564905 8.373201 -0.253115 N 0.750707 1.760742 4.972947 -0.304599 N 2.414392 0.867278 3.843662 0.088361 O 1.875585 8.458049 13.050739 -0.564842 O 0.510449 8.639232 11.308397 -0.561638 O 4.202540 4.033064 13.946019 -0.560846 O 2.937445 5.848252 13.922796 -0.548972 O 1.975627 7.625697 16.177036 -0.509735 O 2.388397 7.505086 18.347633 -0.560302 O 5.814235 0.780643 16.470477 -0.564835 O 4.449099 0.599460 18.212819 -0.561624 O 0.263890 5.205628 15.575197 -0.560861 O 6.876095 3.390440 15.598420 -0.548984 O 5.914277 1.612995 13.344180 -0.509750 O 6.327047 1.733606 11.173584 -0.560316 O 6.001715 1.298079 6.630072 -0.564868 O 7.366851 1.116896 8.372414 -0.561679 O 3.674760 5.723064 5.734792 -0.560853 O 4.939855 3.907876 5.758015 -0.548969 O 5.901673 2.130431 3.503775 -0.509716 O 5.488903 2.251042 1.333178 -0.560291 O 2.063065 8.975485 3.210334 -0.564850 O 3.428201 9.156668 1.467992 -0.561648 O 7.613410 4.550500 4.105614 -0.560863 O 1.001205 6.365688 4.082391 -0.548983 O 1.963023 8.143133 6.336631 -0.509743 O 1.550253 8.022522 8.507227 -0.560291 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 4.568283 2.325466 19.368477 0.930769 189.593555 0.39793370E+04 0.15190803E+06 25.561671 19.883162 0.304433 1.871730 0.999399 55.530623 162.488064 0.430670 0.372556 -1.172150 0.033537 -0.118506 -0.006089 0.123311 0.119285 -0.146802 -0.029211 0.499459 -0.602277 -0.237443 -0.176136 0.413580 30.906956 14.670403 -3.305490 4.051476 26.442375 3.354261 51.608089 4.762075 2 Mn 5.063686 2.345755 15.153240 0.915262 129.163131 0.28594938E+04 0.10201423E+06 21.863902 18.368005 0.324648 1.866227 0.999458 57.094538 169.573306 0.388033 0.442452 -1.106197 0.091947 -0.025026 -0.029716 0.099818 -0.048644 0.046583 -0.028440 -0.046185 0.087653 -0.075433 -0.009728 0.085161 25.349056 29.816825 2.427444 -4.167674 27.276211 -0.436260 18.954133 4.647710 3 Mn 0.629633 6.913226 10.152740 0.930616 189.531250 0.39778833E+04 0.15183953E+06 25.557917 19.880915 0.304138 1.871729 0.999398 55.517236 162.444960 0.430647 0.372608 -1.172102 0.033506 0.118511 0.006069 0.123306 -0.119594 0.147153 -0.029320 0.500629 -0.602978 -0.237787 -0.176683 0.414470 30.902042 14.668535 3.304772 -4.050720 26.438108 3.353525 51.599482 4.762188 4 Mn 1.125036 6.892937 14.367976 0.915295 129.164351 0.28595382E+04 0.10201582E+06 21.863710 18.367905 0.324684 1.866244 0.999458 57.093673 169.568633 0.388043 0.442440 -1.106208 0.091943 0.025028 0.029705 0.099811 0.048649 -0.046590 -0.028441 -0.046181 0.087709 -0.075446 -0.009727 0.085173 25.348767 29.816380 -2.427163 4.167463 27.276262 -0.436373 18.953659 4.647659 5 Mn 3.309017 7.430662 0.312334 0.930721 189.544394 0.39781808E+04 0.15185336E+06 25.558449 19.881151 0.304305 1.871753 0.999399 55.520759 162.455296 0.430662 0.372589 -1.172120 -0.033522 0.118511 0.006079 0.123311 0.119481 -0.147048 -0.029277 0.500227 -0.602797 -0.237695 -0.176481 0.414176 30.902513 14.668730 -3.305089 4.050728 26.439413 3.353850 51.599397 4.762005 6 Mn 2.813614 7.410373 4.527571 0.915287 129.163382 0.28595045E+04 0.10201448E+06 21.863747 18.367903 0.324657 1.866236 0.999458 57.093722 169.569486 0.388039 0.442445 -1.106204 -0.091945 0.025027 0.029705 0.099813 -0.048651 0.046583 -0.028443 -0.046185 0.087718 -0.075445 -0.009726 0.085171 25.348842 29.816491 2.427250 -4.167571 27.276263 -0.436137 18.953772 4.647656 7 Mn 7.247667 2.842902 9.528071 0.930700 189.537243 0.39779912E+04 0.15184424E+06 25.557877 19.880719 0.304312 1.871758 0.999399 55.519487 162.450311 0.430665 0.372590 -1.172119 -0.033531 -0.118508 -0.006080 0.123311 -0.119582 0.147134 -0.029324 0.500517 -0.602749 -0.237712 -0.176665 0.414377 30.902194 14.668467 3.304748 -4.050740 26.438072 3.353797 51.600043 4.761412 8 Mn 6.752264 2.863191 5.312835 0.915262 129.163385 0.28595154E+04 0.10201506E+06 21.863826 18.368003 0.324625 1.866223 0.999458 57.094048 169.571174 0.388036 0.442448 -1.106200 -0.091946 -0.025028 -0.029704 0.099814 0.048646 -0.046580 -0.028441 -0.046187 0.087696 -0.075438 -0.009725 0.085164 25.348901 29.816528 -2.427226 4.167566 27.276176 -0.436482 18.953998 4.647675 9 H 0.966545 0.261175 11.778965 0.144097 1.094072 0.84988006E+01 0.84564529E+02 1.764202 1.711749 -0.849116 2.488504 0.998853 3.369146 9.444025 0.476126 1.292868 -0.708302 0.005608 0.013105 -0.026428 0.030027 0.006748 -0.004431 -0.004464 0.000119 0.021941 -0.010406 -0.001432 0.011837 1.780592 1.483486 0.025789 -0.028537 1.774600 -0.352295 2.083690 0.000542 10 H 7.718966 -0.182800 12.772846 0.158398 0.977015 0.75058504E+01 0.73811389E+02 1.743182 1.690110 -1.338166 2.270171 0.992722 3.677826 10.915798 0.436437 1.427123 -0.677812 -0.031187 0.001326 0.005087 0.031627 0.003426 0.000594 0.004718 0.013332 0.012233 -0.010872 0.003819 0.007053 1.771646 2.258207 -0.124064 -0.110006 1.593547 0.021378 1.463185 0.000613 11 H 0.172513 0.503848 15.229012 0.134750 0.989839 0.68306017E+01 0.65514259E+02 1.734012 1.598591 -1.302275 2.275102 0.994666 3.666301 10.697250 0.455179 1.402966 -0.681670 -0.037970 0.000649 0.021043 0.043416 0.005636 -0.002979 0.013732 0.019615 0.035058 -0.022859 0.005439 0.017421 1.805405 2.496157 0.164742 -0.339563 1.462356 -0.053923 1.457700 -0.000199 12 H 2.007136 1.522940 16.472839 0.112820 1.165844 0.86755053E+01 0.86473902E+02 1.803766 1.708363 -0.874937 2.466717 0.998995 3.411155 9.464591 0.487101 1.261527 -0.715085 -0.011086 0.016608 0.042482 0.046941 0.004430 -0.011554 0.011410 0.025163 0.031669 -0.024082 0.002543 0.021539 1.815135 1.521568 0.016104 0.063048 1.637900 0.368867 2.285935 0.000025 13 H 3.376999 0.615674 12.938165 0.104466 1.193693 0.89226395E+01 0.89529832E+02 1.824985 1.724687 -0.968866 2.417495 0.998507 3.482231 9.681875 0.488285 1.250139 -0.716981 0.035155 -0.004625 -0.039917 0.053391 0.006951 -0.006544 0.011851 0.014719 0.044832 -0.022436 0.002516 0.019920 1.838421 2.068584 0.019215 -0.499132 1.484094 0.059934 1.962585 -0.000103 14 H 4.905195 8.977517 17.742251 0.144078 1.094043 0.84985236E+01 0.84561216E+02 1.764190 1.711738 -0.849104 2.488516 0.998853 3.369107 9.443933 0.476119 1.292893 -0.708298 0.005608 -0.013107 0.026430 0.030029 -0.006747 0.004429 -0.004461 0.000118 0.021945 -0.010405 -0.001429 0.011835 1.780578 1.483475 -0.025790 0.028537 1.774594 -0.352293 2.083666 0.000594 15 H 3.780316 9.421492 16.748370 0.158394 0.976997 0.75056655E+01 0.73809093E+02 1.743160 1.690089 -1.338129 2.270188 0.992722 3.677796 10.915663 0.436440 1.427122 -0.677813 -0.031187 -0.001327 -0.005088 0.031627 -0.003427 -0.000595 0.004719 0.013332 0.012234 -0.010872 0.003819 0.007054 1.771624 2.258177 0.124064 0.110007 1.593528 0.021380 1.463166 0.000628 16 H 4.111163 8.734844 14.292205 0.134744 0.989861 0.68307848E+01 0.65516373E+02 1.734029 1.598605 -1.302296 2.275089 0.994666 3.666332 10.697326 0.455181 1.402953 -0.681673 -0.037969 -0.000650 -0.021044 0.043416 -0.005636 0.002979 0.013733 0.019613 0.035060 -0.022860 0.005438 0.017422 1.805422 2.496182 -0.164743 0.339568 1.462369 -0.053924 1.457714 -0.000207 17 H 5.945786 7.715752 13.048378 0.112806 1.165782 0.86748651E+01 0.86465466E+02 1.803672 1.708277 -0.874915 2.466734 0.998995 3.410988 9.463851 0.487125 1.261494 -0.715093 -0.011086 -0.016609 -0.042486 0.046945 -0.004429 0.011555 0.011412 0.025164 0.031684 -0.024085 0.002541 0.021543 1.815040 1.521494 -0.016101 -0.063040 1.637818 0.368838 2.285807 -0.000027 18 H 7.315649 8.623018 16.583051 0.104437 1.193734 0.89230531E+01 0.89535372E+02 1.825063 1.724756 -0.968895 2.417479 0.998507 3.482326 9.682339 0.488261 1.250182 -0.716972 0.035155 0.004625 0.039917 0.053392 -0.006951 0.006544 0.011851 0.014721 0.044827 -0.022436 0.002517 0.019919 1.838500 2.068682 -0.019218 0.499166 1.484150 0.059937 1.962668 -0.000047 19 H 6.910755 9.494953 7.901846 0.144079 1.094021 0.84982939E+01 0.84558290E+02 1.764163 1.711713 -0.849080 2.488530 0.998853 3.369052 9.443718 0.476124 1.292890 -0.708299 -0.005609 -0.013108 0.026431 0.030032 0.006748 -0.004430 -0.004464 0.000113 0.021943 -0.010406 -0.001431 0.011837 1.780552 1.483456 0.025790 -0.028540 1.774561 -0.352285 2.083639 0.000534 20 H 0.158334 9.938928 6.907965 0.158393 0.977052 0.75062043E+01 0.73815671E+02 1.743216 1.690141 -1.338166 2.270162 0.992722 3.677907 10.916065 0.436437 1.427107 -0.677815 0.031185 -0.001326 -0.005087 0.031625 0.003427 0.000593 0.004718 0.013330 0.012233 -0.010871 0.003820 0.007052 1.771682 2.258258 -0.124071 -0.110010 1.593577 0.021380 1.463209 0.000613 21 H 7.704787 9.252280 4.451799 0.134750 0.989868 0.68308441E+01 0.65517069E+02 1.734033 1.598608 -1.302305 2.275083 0.994666 3.666351 10.697384 0.455182 1.402946 -0.681674 0.037969 -0.000650 -0.021042 0.043415 0.005636 -0.002978 0.013733 0.019614 0.035058 -0.022859 0.005438 0.017421 1.805426 2.496191 0.164745 -0.339569 1.462372 -0.053924 1.457716 -0.000197 22 H 5.870164 8.233188 3.207972 0.112834 1.165770 0.86747748E+01 0.86464288E+02 1.803644 1.708255 -0.874894 2.466739 0.998995 3.410996 9.463839 0.487135 1.261474 -0.715097 0.011085 -0.016609 -0.042483 0.046942 0.004430 -0.011556 0.011411 0.025164 0.031683 -0.024084 0.002541 0.021544 1.815010 1.521476 0.016101 0.063040 1.637797 0.368826 2.285758 0.000035 23 H 4.500301 9.140454 6.742646 0.104464 1.193702 0.89227365E+01 0.89531208E+02 1.825010 1.724708 -0.968861 2.417498 0.998507 3.482249 9.682003 0.488276 1.250157 -0.716977 -0.035152 0.004622 0.039918 0.053390 0.006951 -0.006544 0.011851 0.014719 0.044829 -0.022435 0.002516 0.019919 1.838446 2.068615 0.019216 -0.499143 1.484111 0.059935 1.962613 -0.000106 24 H 2.972105 0.778611 1.938560 0.144083 1.094199 0.85001180E+01 0.84581547E+02 1.764388 1.711921 -0.849264 2.488427 0.998852 3.369433 9.445279 0.476082 1.292926 -0.708289 -0.005607 0.013101 -0.026427 0.030024 -0.006745 0.004427 -0.004456 0.000127 0.021942 -0.010402 -0.001426 0.011828 1.780782 1.483622 -0.025790 0.028535 1.774799 -0.352356 2.083925 0.000587 25 H 4.096984 0.334636 2.932441 0.158396 0.977002 0.75057168E+01 0.73809726E+02 1.743164 1.690094 -1.338131 2.270186 0.992722 3.677815 10.915730 0.436440 1.427120 -0.677813 0.031187 0.001325 0.005087 0.031627 -0.003426 -0.000596 0.004718 0.013334 0.012236 -0.010873 0.003818 0.007054 1.771629 2.258185 0.124059 0.110011 1.593530 0.021376 1.463171 0.000629 26 H 3.766137 1.021284 5.388606 0.134752 0.989870 0.68308626E+01 0.65517308E+02 1.734036 1.598611 -1.302318 2.275078 0.994665 3.666358 10.697418 0.455181 1.402947 -0.681673 0.037970 0.000650 0.021042 0.043415 -0.005636 0.002978 0.013733 0.019614 0.035058 -0.022860 0.005439 0.017421 1.805430 2.496196 -0.164744 0.339572 1.462374 -0.053924 1.457721 -0.000205 27 H 1.931514 2.040376 6.632433 0.112851 1.165760 0.86746631E+01 0.86462746E+02 1.803618 1.708231 -0.874887 2.466743 0.998995 3.410959 9.463659 0.487145 1.261455 -0.715101 0.011085 0.016609 0.042483 0.046942 -0.004429 0.011557 0.011411 0.025166 0.031687 -0.024085 0.002540 0.021546 1.814984 1.521456 -0.016100 -0.063038 1.637772 0.368816 2.285724 -0.000018 28 H 0.561651 1.133110 3.097760 0.104449 1.193713 0.89228993E+01 0.89533827E+02 1.825072 1.724765 -0.968870 2.417493 0.998507 3.482339 9.682510 0.488247 1.250216 -0.716964 -0.035155 -0.004625 -0.039917 0.053392 -0.006952 0.006546 0.011853 0.014721 0.044826 -0.022438 0.002518 0.019920 1.838509 2.068695 -0.019219 0.499169 1.484156 0.059937 1.962677 -0.000050 29 C 3.542422 4.940801 14.516566 0.591746 22.773615 0.25389253E+03 0.52954143E+04 7.422572 5.704060 -0.099389 2.026554 0.999278 22.680920 64.441425 0.611092 0.480562 -1.011750 0.003323 -0.000989 -0.071953 0.072036 0.081908 0.003147 0.000569 0.053046 -0.143323 -0.062341 -0.047694 0.110035 8.272618 7.512173 -3.704304 0.284270 8.698322 -0.556259 8.607360 0.014869 30 C 3.508549 4.869249 16.020967 0.011806 33.037917 0.43971592E+03 0.10357620E+05 9.051453 7.089688 0.035690 2.016826 0.999521 27.583971 79.139196 0.606604 0.428660 -1.057487 0.005137 -0.031846 0.044219 0.054735 0.017329 0.011572 -0.017965 0.051718 -0.124637 -0.052016 -0.000277 0.052293 10.137734 6.122828 -2.304721 -0.243921 8.958196 0.634912 15.332179 0.009175 31 C 3.069784 5.689072 17.052635 -0.002252 36.228891 0.44834403E+03 0.10613104E+05 9.604012 7.145160 -0.010759 1.992970 0.999486 27.999714 80.550690 0.605942 0.427016 -1.058423 -0.003745 -0.059809 0.024738 0.064831 0.023843 0.012694 -0.026001 0.052512 -0.035777 -0.050877 0.009302 0.041575 11.117560 7.487706 -4.960114 0.011792 14.904730 1.014851 10.960245 0.011570 32 C 2.425421 7.038171 17.171508 0.596179 24.318279 0.25846068E+03 0.54119516E+04 7.784434 5.776167 -0.138808 2.013025 0.999190 22.666524 64.417435 0.604269 0.484079 -1.010435 -0.045487 0.060464 0.015293 0.077193 0.062410 -0.024696 -0.006987 0.081648 -0.137653 -0.056460 -0.045312 0.101772 8.934803 6.254911 -2.360163 2.117592 9.481824 -0.456985 11.067674 0.017042 33 C 1.112275 9.095216 12.302475 0.666223 21.570045 0.23233921E+03 0.47232637E+04 7.175168 5.440271 0.018118 2.073729 0.999278 21.364799 59.257499 0.630720 0.477694 -1.016768 0.004176 -0.028267 -0.024121 0.037394 0.025970 -0.063989 -0.020270 0.085284 -0.023306 -0.051447 -0.045399 0.096845 8.285017 5.735440 -0.696275 2.511106 10.497103 1.351092 8.622507 0.029663 34 C 0.790881 -0.253797 12.583911 -0.275650 30.477531 0.43245278E+03 0.10196119E+05 8.540823 6.922396 -0.231963 1.928230 0.995551 29.717672 86.735113 0.625179 0.415533 -1.060316 0.041984 0.030049 0.065017 0.083023 0.028122 0.017977 0.018840 0.076084 0.142423 -0.072362 0.010116 0.062246 9.698705 7.813011 0.525843 1.803190 12.506170 2.468622 8.776932 0.002916 35 C 1.035865 0.651849 14.918055 -0.092499 28.849144 0.40570669E+03 0.93977896E+04 8.272534 6.782125 0.278798 2.083866 0.998310 28.346036 81.541362 0.621930 0.425158 -1.056088 0.000535 -0.008202 -0.044480 0.045233 0.001095 -0.026790 0.036688 0.032566 0.092179 -0.051799 -0.006129 0.057927 9.039052 13.090330 1.927192 -0.430810 6.190188 1.541517 7.836639 0.000668 36 C 2.058338 1.208468 15.599011 -0.050299 27.073824 0.38525090E+03 0.88262763E+04 7.855885 6.561819 0.292346 2.072680 0.999840 28.553639 82.203952 0.637876 0.419118 -1.057831 0.055816 0.021587 -0.029157 0.066570 -0.007062 -0.040338 0.017310 0.043212 0.065899 -0.038459 -0.021953 0.060413 8.397463 9.917205 1.789914 0.811163 6.200336 2.333761 9.074849 0.003255 37 C 2.813772 0.719618 13.670291 0.088464 23.322794 0.30728521E+03 0.66463979E+04 7.113635 5.865875 0.422125 2.156311 0.999769 25.684485 71.610144 0.674382 0.419909 -1.058401 -0.008601 0.011596 0.043982 0.046291 -0.002220 -0.024292 0.001105 -0.010423 0.023848 -0.026427 0.001089 0.025338 7.706450 10.276866 2.095662 -0.244593 5.576473 1.554248 7.266011 0.007847 38 C 7.481072 4.297891 15.004650 0.591752 22.773475 0.25389040E+03 0.52953704E+04 7.422572 5.704053 -0.099429 2.026540 0.999278 22.681068 64.442303 0.611088 0.480565 -1.011747 0.003319 0.000993 0.071952 0.072035 -0.081907 -0.003148 0.000572 0.053046 -0.143349 -0.062336 -0.047703 0.110038 8.272628 7.512214 3.704339 -0.284257 8.698357 -0.556228 8.607313 0.014880 39 C 7.447199 4.369443 13.500249 0.011782 33.038378 0.43972442E+03 0.10357867E+05 9.051522 7.089753 0.035696 2.016823 0.999521 27.584249 79.140087 0.606601 0.428660 -1.057488 0.005131 0.031851 -0.044221 0.054739 -0.017321 -0.011570 -0.017967 0.051712 -0.124618 -0.052011 -0.000273 0.052284 10.137811 6.122878 2.304763 0.243985 8.958311 0.635051 15.332244 0.009148 40 C 7.008434 3.549620 12.468581 -0.002262 36.229018 0.44834865E+03 0.10613225E+05 9.603991 7.145180 -0.010732 1.992975 0.999486 27.999774 80.550521 0.605944 0.427014 -1.058426 -0.003754 0.059814 -0.024740 0.064838 -0.023839 -0.012693 -0.026002 0.052502 -0.035767 -0.050873 0.009306 0.041567 11.117505 7.487621 4.959971 -0.011710 14.904445 1.015028 10.960449 0.011532 41 C 6.364071 2.200521 12.349709 0.596193 24.318265 0.25846080E+03 0.54119489E+04 7.784396 5.776147 -0.138807 2.013023 0.999191 22.666492 64.417089 0.604274 0.484075 -1.010438 -0.045489 -0.060462 -0.015296 0.077193 -0.062412 0.024696 -0.006988 0.081641 -0.137637 -0.056460 -0.045310 0.101770 8.934769 6.254850 2.360085 -2.117572 9.481643 -0.456916 11.067814 0.017011 42 C 5.050925 0.143476 17.218742 0.666223 21.569774 0.23233379E+03 0.47231463E+04 7.175184 5.440252 0.018076 2.073719 0.999278 21.364887 59.258532 0.630711 0.477702 -1.016759 0.004169 0.028266 0.024128 0.037396 -0.025979 0.063986 -0.020280 0.085294 -0.023269 -0.051444 -0.045408 0.096852 8.285063 5.735455 0.696253 -2.511116 10.497184 1.351163 8.622550 0.029714 43 C 4.729531 9.492489 16.937306 -0.275637 30.476833 0.43243682E+03 0.10195635E+05 8.540660 6.922233 -0.231915 1.928256 0.995550 29.716962 86.732185 0.625192 0.415529 -1.060320 0.041986 -0.030052 -0.065017 0.083025 -0.028119 -0.017978 0.018843 0.076080 0.142430 -0.072360 0.010112 0.062248 9.698566 7.812832 -0.525856 -1.803133 12.506134 2.468682 8.776732 0.002970 44 C 4.974515 8.586843 14.603162 -0.092514 28.849344 0.40571039E+03 0.93978956E+04 8.272558 6.782149 0.278808 2.083865 0.998310 28.346214 81.541921 0.621930 0.425157 -1.056089 0.000535 0.008200 0.044479 0.045232 -0.001095 0.026793 0.036692 0.032568 0.092191 -0.051804 -0.006131 0.057935 9.039072 13.090359 -1.927177 0.430853 6.190215 1.541508 7.836642 0.000652 45 C 5.996988 8.030224 13.922206 -0.050284 27.073225 0.38524086E+03 0.88259788E+04 7.855763 6.561738 0.292336 2.072683 0.999840 28.553126 82.201851 0.637880 0.419118 -1.057832 0.055816 -0.021588 0.029156 0.066570 0.007064 0.040341 0.017312 0.043213 0.065904 -0.038461 -0.021956 0.060417 8.397323 9.917040 -1.789871 -0.811114 6.200251 2.333692 9.074678 0.003207 46 C 6.752422 8.519074 15.850925 0.088456 23.322639 0.30728257E+03 0.66463268E+04 7.113586 5.865829 0.422154 2.156320 0.999769 25.684440 71.609957 0.674389 0.419906 -1.058403 -0.008603 -0.011599 -0.043981 0.046291 0.002220 0.024294 0.001104 -0.010422 0.023851 -0.026428 0.001088 0.025340 7.706395 10.276803 -2.095646 0.244639 5.576446 1.554225 7.265936 0.007893 47 C 4.334878 4.815327 5.164245 0.591734 22.773647 0.25389272E+03 0.52954202E+04 7.422586 5.704066 -0.099389 2.026553 0.999278 22.680942 64.441532 0.611091 0.480563 -1.011750 -0.003318 0.000992 0.071952 0.072036 0.081909 0.003150 0.000573 0.053048 -0.143332 -0.062341 -0.047697 0.110038 8.272638 7.512179 -3.704306 0.284243 8.698333 -0.556210 8.607403 0.014870 48 C 4.368751 4.886879 3.659844 0.011803 33.038010 0.43971526E+03 0.10357602E+05 9.051483 7.089686 0.035686 2.016825 0.999521 27.583938 79.139111 0.606603 0.428661 -1.057487 -0.005134 0.031847 -0.044218 0.054735 0.017328 0.011571 -0.017966 0.051720 -0.124637 -0.052017 -0.000277 0.052294 10.137797 6.122827 -2.304711 -0.244014 8.958209 0.635114 15.332356 0.009173 49 C 4.807516 4.067056 2.628176 -0.002261 36.229840 0.44835630E+03 0.10613502E+05 9.604263 7.145311 -0.010822 1.992946 0.999486 28.000315 80.553714 0.605927 0.427022 -1.058415 0.003750 0.059816 -0.024737 0.064838 0.023837 0.012689 -0.026010 0.052502 -0.035776 -0.050878 0.009311 0.041567 11.117884 7.487855 -4.960196 0.011714 14.905047 1.015091 10.960749 0.011564 50 C 5.451879 2.717957 2.509303 0.596178 24.318271 0.25845872E+03 0.54119232E+04 7.784533 5.776206 -0.138835 2.013018 0.999190 22.666723 64.418959 0.604255 0.484089 -1.010425 0.045491 -0.060466 -0.015299 0.077198 0.062411 -0.024700 -0.006981 0.081642 -0.137645 -0.056468 -0.045304 0.101771 8.934953 6.254995 -2.360185 2.117663 9.481905 -0.457016 11.067959 0.017040 51 C 6.765025 0.660912 7.378336 0.666224 21.570112 0.23233927E+03 0.47232755E+04 7.175222 5.440297 0.018040 2.073702 0.999278 21.364974 59.258468 0.630713 0.477698 -1.016763 -0.004172 0.028267 0.024123 0.037395 0.025974 -0.063989 -0.020276 0.085278 -0.023293 -0.051448 -0.045399 0.096847 8.285092 5.735485 -0.696284 2.511132 10.497173 1.351120 8.622617 0.029668 52 C 7.086419 10.009925 7.096900 -0.275638 30.477052 0.43244342E+03 0.10195837E+05 8.540718 6.922306 -0.231944 1.928242 0.995551 29.717274 86.733519 0.625185 0.415531 -1.060318 -0.041986 -0.030050 -0.065015 0.083022 0.028125 0.017976 0.018842 0.076072 0.142427 -0.072359 0.010113 0.062246 9.698594 7.812932 0.525827 1.803139 12.506045 2.468627 8.776805 0.002912 53 C 6.841435 9.104279 4.762756 -0.092503 28.849318 0.40570959E+03 0.93978737E+04 8.272557 6.782146 0.278783 2.083858 0.998310 28.346193 81.541889 0.621930 0.425158 -1.056088 -0.000535 0.008196 0.044483 0.045235 0.001096 -0.026790 0.036689 0.032563 0.092176 -0.051798 -0.006129 0.057927 9.039073 13.090387 1.927193 -0.430850 6.190207 1.541496 7.836624 0.000673 54 C 5.818962 8.547660 4.081800 -0.050303 27.073920 0.38525400E+03 0.88263571E+04 7.855898 6.561857 0.292333 2.072674 0.999840 28.553648 82.203781 0.637873 0.419119 -1.057831 -0.055817 -0.021593 0.029159 0.066574 -0.007065 -0.040337 0.017310 0.043212 0.065910 -0.038460 -0.021954 0.060414 8.397466 9.917279 1.789926 0.811146 6.200366 2.333717 9.074752 0.003262 55 C 5.063528 9.036510 6.010520 0.088461 23.322578 0.30728176E+03 0.66463028E+04 7.113586 5.865836 0.422152 2.156322 0.999769 25.684317 71.609508 0.674386 0.419908 -1.058402 0.008607 -0.011609 -0.043976 0.046290 -0.002220 -0.024289 0.001097 -0.010432 0.023860 -0.026427 0.001093 0.025335 7.706393 10.276793 2.095638 -0.244621 5.576435 1.554226 7.265952 0.007840 56 C 0.396228 5.458237 4.676161 0.591745 22.773481 0.25389087E+03 0.52953774E+04 7.422561 5.704052 -0.099418 2.026544 0.999278 22.680979 64.441828 0.611090 0.480564 -1.011748 -0.003322 -0.000989 -0.071952 0.072035 -0.081908 -0.003150 0.000572 0.053048 -0.143346 -0.062338 -0.047701 0.110039 8.272609 7.512191 3.704330 -0.284249 8.698349 -0.556221 8.607286 0.014877 57 C 0.430101 5.386685 6.180562 0.011779 33.038113 0.43972144E+03 0.10357776E+05 9.051473 7.089731 0.035710 2.016829 0.999521 27.584108 79.139515 0.606602 0.428660 -1.057488 -0.005139 -0.031845 0.044221 0.054736 -0.017324 -0.011573 -0.017965 0.051715 -0.124624 -0.052012 -0.000276 0.052288 10.137738 6.122852 2.304753 0.243978 8.958274 0.635019 15.332088 0.009143 58 C 0.868866 6.206508 7.212230 -0.002263 36.228407 0.44834022E+03 0.10612960E+05 9.603857 7.145094 -0.010685 1.992994 0.999486 27.999386 80.548760 0.605951 0.427011 -1.058429 0.003742 -0.059807 0.024737 0.064830 -0.023841 -0.012698 -0.026002 0.052512 -0.035778 -0.050878 0.009304 0.041575 11.117340 7.487531 4.959916 -0.011724 14.904277 1.014962 10.960212 0.011525 59 C 1.513229 7.555607 7.331102 0.596187 24.318167 0.25846017E+03 0.54119289E+04 7.784369 5.776137 -0.138773 2.013037 0.999191 22.666379 64.416584 0.604276 0.484075 -1.010439 0.045485 0.060461 0.015292 0.077190 -0.062414 0.024695 -0.006988 0.081661 -0.137638 -0.056462 -0.045315 0.101777 8.934728 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0.042354 101 O 5.901673 2.130431 3.503775 -0.509716 37.301325 0.53113741E+03 0.12739796E+05 8.909678 7.183986 0.119593 2.118780 0.992309 26.699427 70.287737 0.700802 0.364381 -1.133850 -0.001030 0.014049 -0.021277 0.025517 0.047792 0.021253 -0.047707 0.096736 0.097492 -0.104186 0.050618 0.053568 10.129677 9.661104 -1.440934 4.696300 8.445259 -2.699196 12.282669 0.046216 102 O 5.488903 2.251042 1.333178 -0.560291 33.441387 0.47636758E+03 0.11102684E+05 8.125742 6.655995 0.459218 2.194051 0.998324 27.340660 70.601954 0.753538 0.348751 -1.148072 0.017750 -0.002082 0.028673 0.033787 0.048705 0.012013 0.013093 0.044884 0.210487 -0.088840 0.013369 0.075471 9.069366 5.456892 -0.290895 0.900140 7.053382 1.849444 14.697823 0.049547 103 O 2.063065 8.975485 3.210334 -0.564850 34.714757 0.52462417E+03 0.12537206E+05 8.427399 7.090163 0.425506 2.196570 0.996061 27.383347 71.812835 0.713277 0.359332 -1.138503 -0.024344 -0.006195 -0.003940 0.025427 0.026200 0.002178 -0.080160 0.088593 0.019262 -0.108539 0.037702 0.070837 9.311158 8.547360 1.954172 -2.983425 10.412801 -3.420764 8.973314 0.044459 104 O 3.428201 9.156668 1.467992 -0.561648 36.024389 0.48282127E+03 0.11279824E+05 8.570564 6.715190 0.531778 2.240244 0.996431 26.766395 68.977144 0.748563 0.350237 -1.147991 -0.021140 0.008631 0.013609 0.026582 -0.039564 0.018544 0.047720 0.027773 0.100456 -0.080573 0.021546 0.059026 9.971356 6.250401 -1.502362 -2.870347 9.530071 4.949278 14.133595 0.047959 105 O 7.613410 4.550500 4.105614 -0.560863 36.097113 0.56062278E+03 0.13654260E+05 8.712614 7.381865 0.143881 2.086075 0.996927 28.231549 75.329962 0.689947 0.364496 -1.131737 0.016977 0.025769 0.000697 0.030866 0.008201 0.020059 0.032752 -0.002999 -0.275286 -0.101272 0.037687 0.063586 9.545006 10.169142 4.459608 2.360843 11.084920 2.148539 7.380956 0.049204 106 O 1.001205 6.365688 4.082391 -0.548983 38.156021 0.55270326E+03 0.13435248E+05 9.091689 7.354837 0.010617 2.049390 0.995863 28.080237 75.249104 0.686542 0.367016 -1.127967 -0.027413 -0.018446 0.002413 0.033129 0.002736 -0.016427 -0.031525 -0.014823 -0.296825 -0.106716 0.042092 0.064624 10.232289 11.799133 4.936623 -2.648212 11.405565 -2.863631 7.492170 0.042415 107 O 1.963023 8.143133 6.336631 -0.509743 37.302627 0.53116719E+03 0.12740701E+05 8.909888 7.184213 0.119563 2.118756 0.992309 26.700165 70.290437 0.700786 0.364383 -1.133847 -0.001032 -0.014054 0.021281 0.025524 -0.047792 -0.021258 -0.047713 0.096743 0.097487 -0.104193 0.050619 0.053574 10.129863 9.661330 1.440909 -4.696334 8.445479 -2.699138 12.282780 0.046193 108 O 1.550253 8.022522 8.507227 -0.560291 33.433763 0.47624059E+03 0.11098885E+05 8.124179 6.654827 0.459744 2.194236 0.998326 27.338943 70.592780 0.753659 0.348721 -1.148107 0.017740 0.002056 -0.028664 0.033772 -0.048734 -0.011995 0.013076 0.044953 0.210508 -0.088885 0.013418 0.075467 9.067559 5.455929 0.290774 -0.899865 7.051963 1.849093 14.694784 0.049396 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 39.758371 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= 37365 The rms potential error without charges in kcal/mol is= 5.28466 The rms potential error with partial charges in kcal/mol is= 1.33899 The RRMSE value at monopole order= 0.25337 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.34899 The RRMSE value at monopole order with cloud penetration is= 0.25526 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.64420 The RRMSE value at dipole order= 0.12190 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.63811 The RRMSE value at dipole order with cloud penetration= 0.12075 ****************************************************** 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.