70 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 11.138900 0.000000 0.000000 }, { 2.156449 11.056874 0.000000 }, { 4.575202 1.846089 10.292550 }] Co 7.492843 5.278635 2.982884 1.164140 Co 9.881377 5.243646 5.142055 0.724020 Co 6.332560 3.986033 0.095103 1.113850 Co 10.377708 7.624328 7.309666 1.164141 Co 7.989174 7.659317 5.150495 0.724085 Co 11.537991 8.916930 10.197447 1.113878 H 2.037832 4.869352 1.435811 0.157501 H 3.879909 4.871979 5.056730 0.137319 H 12.927434 4.832860 6.053049 0.103209 H 8.180064 10.707009 6.057166 0.104619 H 6.433345 1.714137 5.062905 0.138469 H 8.624546 10.932030 1.467718 0.152380 H 15.832719 8.033611 8.856739 0.157499 H 13.990642 8.030984 5.235820 0.137319 H 4.943117 8.070103 4.239501 0.103206 H 9.690487 2.195954 4.235384 0.104623 H 11.437206 11.188826 5.229645 0.138471 H 9.246005 1.970933 8.824832 0.152383 C 10.622205 4.995498 2.324058 0.556099 C 11.938243 4.912252 3.055858 0.105718 C 2.010042 4.875919 2.384784 -0.145122 C 3.191406 4.849253 3.136140 0.045629 C 3.096036 4.865173 4.519459 -0.150278 C 12.984816 4.870889 5.106134 0.097513 C 4.533532 4.871520 2.458890 0.596236 C 8.271490 10.755359 5.112310 0.098971 C 6.370525 0.931693 4.528722 -0.143977 C 6.532761 1.004232 3.157754 0.031874 C 6.882232 2.326055 2.494914 0.601496 C 8.543459 10.905979 2.413603 -0.138244 C 8.275816 9.695460 3.068209 0.105037 C 8.049586 8.423131 2.330233 0.573347 C 7.248346 7.907465 7.968492 0.556104 C 5.932308 7.990711 7.236692 0.105717 C 15.860509 8.027044 7.907766 -0.145124 C 14.679145 8.053710 7.156410 0.045628 C 14.774515 8.037790 5.773091 -0.150281 C 4.885735 8.032074 5.186416 0.097512 C 13.337019 8.031443 7.833660 0.596236 C 9.599061 2.147604 5.180240 0.098970 C 11.500026 11.971270 5.763828 -0.143975 C 11.337790 11.898731 7.134796 0.031876 C 10.988319 10.576908 7.797636 0.601494 C 9.327092 1.996984 7.878947 -0.138240 C 9.594735 3.207503 7.224341 0.105035 C 9.820965 4.479832 7.962317 0.573348 N 11.850855 4.925580 4.400065 -0.211748 N 8.151719 9.640046 4.399036 -0.202375 N 6.019696 7.977383 5.892485 -0.211761 N 9.718832 3.262917 5.893514 -0.202363 O 9.597733 5.035182 3.100116 -0.513122 O 10.578771 4.999349 1.106449 -0.431169 O 4.658050 4.235962 1.387436 -0.510793 O 5.414352 5.557233 3.045566 -0.580790 O 6.861246 2.347771 1.247457 -0.559629 O 7.135320 3.268531 3.267885 -0.552722 O 8.124655 8.402647 1.081747 -0.482039 O 7.771822 7.437463 3.073355 -0.504437 O 7.809748 5.599511 5.025852 -0.651719 O 7.567593 5.377084 0.974704 -0.829294 O 8.272818 7.867781 7.192434 -0.513155 O 7.291780 7.903614 9.186101 -0.431174 O 13.212501 8.667001 8.905114 -0.510806 O 12.456199 7.345730 7.246984 -0.580794 O 11.009305 10.555192 9.045093 -0.559633 O 10.735231 9.634432 7.024665 -0.552725 O 9.745896 4.500316 9.210803 -0.482030 O 10.098729 5.465500 7.219195 -0.504406 O 10.060803 7.303452 5.266698 -0.651726 O 10.302958 7.525879 9.317846 -0.829302 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 Co 7.492843 5.278635 2.982884 1.164140 91.626460 0.16368776E+04 0.49997027E+05 16.764321 13.337981 0.586351 2.092631 0.995877 42.702801 111.439495 0.492020 0.407563 -1.147164 0.010435 0.005827 0.019632 0.022984 0.014005 -0.052602 -0.023379 0.029912 0.236844 -0.060063 -0.045482 0.105545 21.064522 23.807201 3.715580 5.284374 21.030520 1.745019 18.355845 3.087088 2 Co 9.881377 5.243646 5.142055 0.724020 99.273278 0.20526281E+04 0.66722814E+05 17.755244 15.020586 0.612030 2.018274 0.995386 51.544560 141.360386 0.457138 0.412187 -1.137465 -0.068791 0.094704 0.007633 0.117300 0.034467 0.014954 0.018299 0.023131 0.208210 -0.071338 -0.005269 0.076608 20.985484 20.010686 -2.457651 -0.382315 21.099270 -0.566552 21.846497 0.062239 3 Co 6.332560 3.986033 0.095103 1.113850 93.903184 0.19216120E+04 0.60827634E+05 15.832584 13.426555 0.581166 2.077292 0.996899 43.474194 113.853117 0.550017 0.351799 -1.195379 -0.002074 0.000853 -0.032069 0.032147 0.016580 0.014798 -0.017467 0.025850 -0.257968 -0.090569 0.026323 0.064246 18.582717 12.728460 1.404471 3.265488 18.352371 -1.448685 24.667321 3.080657 4 Co 10.377708 7.624328 7.309666 1.164141 91.624823 0.16368407E+04 0.49995714E+05 16.764289 13.337956 0.586334 2.092626 0.995877 42.702346 111.438794 0.492013 0.407571 -1.147157 -0.010435 -0.005823 -0.019632 0.022983 0.013975 -0.052591 -0.023377 0.029965 0.236852 -0.060068 -0.045470 0.105538 21.064486 23.807259 3.715553 5.284378 21.030382 1.745017 18.355818 3.087026 5 Co 7.989174 7.659317 5.150495 0.724085 99.271406 0.20525754E+04 0.66720543E+05 17.754914 15.020308 0.612095 2.018304 0.995385 51.543320 141.355476 0.457147 0.412183 -1.137471 0.068794 -0.094696 -0.007625 0.117295 0.034502 0.014957 0.018295 0.023102 0.208272 -0.071376 -0.005253 0.076629 20.985100 20.010303 -2.457594 -0.382328 21.098852 -0.566554 21.846145 0.060779 6 Co 11.537991 8.916930 10.197447 1.113878 93.900143 0.19215320E+04 0.60824734E+05 15.832688 13.426638 0.581082 2.077273 0.996899 43.472296 113.849424 0.549991 0.351818 -1.195358 0.002074 -0.000840 0.032071 0.032148 0.016537 0.014836 -0.017429 0.025713 -0.257893 -0.090541 0.026380 0.064161 18.582856 12.728549 1.404488 3.265523 18.352474 -1.448671 24.667546 3.080860 7 H 2.037832 4.869352 1.435811 0.157501 1.161747 0.86131762E+01 0.86461945E+02 1.852338 1.737334 -1.418315 2.237552 0.993177 3.532717 10.125926 0.464312 1.314119 -0.701566 0.007293 0.000060 -0.040493 0.041145 0.002493 -0.005240 0.004246 -0.002888 0.028113 -0.009887 -0.001863 0.011751 1.891375 1.718666 -0.025746 -0.111814 1.379357 -0.019735 2.576101 0.000109 8 H 3.879909 4.871979 5.056730 0.137319 1.130077 0.83949428E+01 0.82547611E+02 1.736714 1.654899 -0.917247 2.457987 0.998878 3.245394 8.788026 0.509170 1.223366 -0.724481 0.037363 0.001595 0.023234 0.044027 -0.003427 0.008307 0.000130 0.029253 0.032479 -0.020476 0.001982 0.018494 1.763457 2.204295 0.009395 0.336708 1.420494 0.048243 1.665584 0.000029 9 H 12.927434 4.832860 6.053049 0.103209 1.290182 0.96409242E+01 0.97875868E+02 1.879870 1.759104 -0.934996 2.435347 0.998000 3.401678 9.278532 0.501249 1.203638 -0.729369 -0.000608 0.000464 0.051787 0.051792 -0.000602 0.003653 -0.006490 0.027703 0.052111 -0.023566 0.004201 0.019365 1.919620 1.639499 0.032118 -0.190538 1.506310 0.030554 2.613051 -0.000022 10 H 8.180064 10.707009 6.057166 0.104619 1.277368 0.96357726E+01 0.97929955E+02 1.880383 1.769326 -0.844249 2.482201 0.998785 3.386389 9.278771 0.494671 1.218318 -0.726274 -0.002222 -0.000200 0.052603 0.052650 0.002414 -0.005120 0.005418 -0.022609 0.057547 -0.021948 0.000784 0.021165 1.910755 1.543711 0.076510 -0.055255 1.631426 -0.180617 2.557130 -0.000076 11 H 6.433345 1.714137 5.062905 0.138469 1.134948 0.84603107E+01 0.83434087E+02 1.746461 1.664595 -0.967451 2.433491 0.998479 3.275570 8.911381 0.505693 1.228180 -0.723056 0.000940 0.037046 0.023452 0.043855 -0.000314 -0.002502 0.011638 -0.023296 0.030743 -0.017032 -0.003260 0.020292 1.779069 1.452779 0.100077 0.077003 2.222397 0.317987 1.662032 0.000049 12 H 8.624546 10.932030 1.467718 0.152380 1.100833 0.80922257E+01 0.78940328E+02 1.704815 1.622116 -1.164932 2.350142 0.997023 3.259859 8.827369 0.514930 1.219346 -0.724190 0.003525 0.004042 -0.042326 0.042664 -0.001422 -0.002508 -0.000083 0.006116 0.046866 -0.011198 -0.004728 0.015927 1.719667 1.304954 0.048958 -0.018019 1.620582 -0.039158 2.233464 0.000040 13 H 15.832719 8.033611 8.856739 0.157499 1.161752 0.86132236E+01 0.86462582E+02 1.852347 1.737342 -1.418316 2.237550 0.993177 3.532730 10.125989 0.464309 1.314124 -0.701565 -0.007293 -0.000059 0.040493 0.041145 0.002493 -0.005240 0.004246 -0.002888 0.028114 -0.009887 -0.001864 0.011751 1.891384 1.718675 -0.025746 -0.111816 1.379362 -0.019735 2.576114 0.000108 14 H 13.990642 8.030984 5.235820 0.137319 1.130081 0.83949742E+01 0.82548000E+02 1.736717 1.654902 -0.917249 2.457985 0.998878 3.245401 8.788050 0.509170 1.223366 -0.724481 -0.037363 -0.001595 -0.023234 0.044027 -0.003427 0.008307 0.000130 0.029253 0.032479 -0.020476 0.001982 0.018494 1.763461 2.204300 0.009395 0.336709 1.420496 0.048243 1.665586 0.000028 15 H 4.943117 8.070103 4.239501 0.103206 1.290191 0.96410045E+01 0.97876931E+02 1.879882 1.759115 -0.935000 2.435344 0.998000 3.401691 9.278593 0.501246 1.203642 -0.729368 0.000608 -0.000464 -0.051787 0.051792 -0.000602 0.003653 -0.006490 0.027703 0.052112 -0.023566 0.004200 0.019365 1.919633 1.639509 0.032118 -0.190539 1.506319 0.030555 2.613071 -0.000023 16 H 9.690487 2.195954 4.235384 0.104623 1.277354 0.96356338E+01 0.97928136E+02 1.880364 1.769309 -0.844244 2.482204 0.998785 3.386368 9.278677 0.494676 1.218312 -0.726276 0.002222 0.000200 -0.052603 0.052650 0.002414 -0.005120 0.005418 -0.022609 0.057547 -0.021948 0.000783 0.021165 1.910735 1.543697 0.076509 -0.055254 1.631410 -0.180614 2.557098 -0.000075 17 H 11.437206 11.188826 5.229645 0.138471 1.134940 0.84602391E+01 0.83433201E+02 1.746453 1.664588 -0.967446 2.433495 0.998479 3.275556 8.911332 0.505694 1.228180 -0.723056 -0.000940 -0.037046 -0.023452 0.043856 -0.000314 -0.002502 0.011638 -0.023296 0.030742 -0.017032 -0.003260 0.020292 1.779061 1.452773 0.100076 0.077002 2.222385 0.317985 1.662025 0.000050 18 H 9.246005 1.970933 8.824832 0.152383 1.100825 0.80921529E+01 0.78939418E+02 1.704805 1.622107 -1.164924 2.350146 0.997023 3.259844 8.827309 0.514932 1.219344 -0.724191 -0.003524 -0.004042 0.042326 0.042664 -0.001423 -0.002508 -0.000083 0.006116 0.046866 -0.011199 -0.004728 0.015927 1.719656 1.304948 0.048957 -0.018019 1.620572 -0.039157 2.233450 0.000041 19 C 10.622205 4.995498 2.324058 0.556099 24.474297 0.25184266E+03 0.52058435E+04 7.692537 5.603658 0.085002 2.092791 0.999517 22.071296 61.032680 0.633722 0.467568 -1.025788 -0.094386 0.016049 -0.006439 0.095957 0.006990 0.000250 0.002444 -0.144047 -0.216844 -0.072315 -0.036221 0.108536 9.124545 12.497802 -0.492652 0.497258 4.047957 -0.170106 10.827875 -0.000289 20 C 11.938243 4.912252 3.055858 0.105718 35.091000 0.38907687E+03 0.88539227E+04 9.380969 6.619492 0.044264 2.031137 0.999442 25.938616 72.214460 0.637324 0.422323 -1.065603 0.043996 0.008412 0.059167 0.074210 0.002064 -0.001555 0.004363 -0.091022 -0.030484 -0.040568 -0.010377 0.050945 11.751358 19.753043 -0.710009 -0.440439 4.623926 0.072446 10.877103 0.003596 21 C 2.010042 4.875919 2.384784 -0.145122 36.344632 0.43864855E+03 0.10355902E+05 9.602238 7.039788 -0.041877 1.967533 0.999131 29.427694 85.321250 0.612352 0.423676 -1.057542 0.014480 0.005959 0.006294 0.016876 0.006637 -0.013426 0.002720 -0.115249 -0.045428 -0.055045 -0.010579 0.065625 11.593356 19.407996 -0.599760 -1.706712 4.711222 0.163909 10.660850 0.001268 22 C 3.191406 4.849253 3.136140 0.045629 36.434058 0.41107876E+03 0.94448290E+04 9.553413 6.730653 0.070636 2.038944 0.999073 26.090533 72.003421 0.645084 0.413257 -1.075859 -0.034272 0.004626 0.011377 0.036406 0.003954 0.016417 0.009094 -0.071992 -0.027817 -0.040109 -0.002780 0.042890 12.140138 20.242372 -0.481535 -3.543203 4.806449 0.492371 11.371593 0.008069 23 C 3.096036 4.865173 4.519459 -0.150278 32.030182 0.42664612E+03 0.99643421E+04 8.707690 6.862102 0.179447 2.033560 0.999754 29.016412 82.626183 0.633647 0.413883 -1.067861 0.000831 0.014453 -0.009650 0.017399 -0.011791 0.020846 -0.000296 0.003385 -0.013894 -0.023904 -0.000856 0.024760 9.892713 14.457933 -0.194110 -2.532699 4.686103 0.572770 10.534103 0.000550 24 C 12.984816 4.870889 5.106134 0.097513 26.898778 0.32485852E+03 0.71149200E+04 7.842075 6.050836 0.194777 2.080520 0.999711 25.817856 72.103514 0.661702 0.422637 -1.058167 -0.032664 0.022168 -0.040015 0.056209 -0.002177 0.014524 0.001000 -0.068414 0.041947 -0.044864 0.017551 0.027313 8.941430 13.193955 -0.061513 -1.099974 4.254707 0.234857 9.375628 0.000366 25 C 4.533532 4.871520 2.458890 0.596236 24.272285 0.24929228E+03 0.51647997E+04 7.794951 5.640747 -0.110477 2.029406 0.999207 22.221542 62.491429 0.617683 0.478625 -1.014920 0.051241 0.018311 -0.029333 0.061817 -0.038029 0.040136 -0.077126 -0.104487 0.023962 -0.075541 -0.048849 0.124390 9.564907 13.588860 0.592977 -2.571484 5.783527 2.341918 9.322333 -0.002167 26 C 8.271490 10.755359 5.112310 0.098971 26.677220 0.32274353E+03 0.70563909E+04 7.805015 6.029032 0.201069 2.085610 0.999677 25.694601 71.674933 0.663303 0.422346 -1.058450 0.013135 -0.035463 -0.036606 0.052632 -0.018145 0.002752 0.012250 0.063405 0.037443 -0.045484 0.015181 0.030303 8.932698 4.655660 1.805271 -0.119065 13.021116 -0.784074 9.121319 -0.000202 27 C 6.370525 0.931693 4.528722 -0.143977 31.749713 0.42963558E+03 0.10057491E+05 8.688514 6.904770 0.127690 2.015845 0.999702 29.073364 83.040831 0.628763 0.416130 -1.065802 0.000562 -0.000350 -0.014419 0.014434 -0.019446 0.005893 0.018316 0.006961 -0.034491 -0.031060 0.003867 0.027194 9.868636 5.077760 1.783879 -0.220484 14.518803 -2.199296 10.009344 -0.003407 28 C 6.532761 1.004232 3.157754 0.031874 36.085289 0.40846361E+03 0.93640607E+04 9.475272 6.695750 0.120106 2.055351 0.999293 26.101125 71.809800 0.649111 0.411601 -1.077598 -0.016444 -0.034784 0.011061 0.040033 -0.017717 0.014270 0.014592 0.052188 -0.002699 -0.039819 0.004984 0.034835 12.123061 5.248431 2.736375 -0.369966 20.355588 -2.660281 10.765164 0.005996 29 C 6.882232 2.326055 2.494914 0.601496 23.708922 0.24551869E+03 0.50602037E+04 7.648095 5.579672 -0.046610 2.049636 0.999332 22.049726 61.566181 0.624969 0.475515 -1.017993 0.017523 0.053088 -0.031867 0.064350 -0.035059 -0.014204 0.016143 0.153244 -0.141714 -0.068817 -0.040984 0.109802 9.353748 4.708226 1.770551 0.570126 13.559971 -1.817858 9.793048 -0.003112 30 C 8.543459 10.905979 2.413603 -0.138244 35.224473 0.42130037E+03 0.98102888E+04 9.305031 6.832360 0.055632 1.996116 0.999499 28.879874 82.163505 0.633046 0.415509 -1.066623 -0.000132 0.010453 0.006899 0.012525 -0.023412 0.004400 -0.012891 0.103725 -0.012494 -0.057401 -0.002367 0.059769 11.315445 5.042050 2.514756 -0.091065 19.261709 -0.450007 9.642576 -0.001276 31 C 8.275816 9.695460 3.068209 0.105037 35.297853 0.38002738E+03 0.85885226E+04 9.405908 6.527873 0.083805 2.049959 0.999416 25.611235 70.821816 0.644530 0.420494 -1.067846 0.012345 0.036554 0.058428 0.070017 -0.020797 0.004642 -0.003336 0.080032 -0.032655 -0.039815 -0.011179 0.050994 12.017063 5.162227 2.812154 0.178777 19.617126 1.347315 11.271835 0.004028 32 C 8.049586 8.423131 2.330233 0.573347 25.497299 0.24702347E+03 0.50905778E+04 7.942467 5.559177 0.131746 2.108272 0.999547 22.016077 61.137315 0.633524 0.469153 -1.023117 0.008322 -0.080180 -0.029578 0.085866 -0.045864 -0.008022 -0.014111 0.150932 -0.192950 -0.076554 -0.043997 0.120552 9.815481 4.470889 1.590264 0.322399 12.370891 1.666623 12.604663 0.000050 33 C 7.248346 7.907465 7.968492 0.556104 24.474302 0.25184250E+03 0.52058415E+04 7.692542 5.603658 0.084993 2.092787 0.999517 22.071333 61.032870 0.633722 0.467569 -1.025787 0.094386 -0.016045 0.006439 0.095957 0.006990 0.000251 0.002444 -0.144047 -0.216845 -0.072315 -0.036221 0.108536 9.124555 12.497822 -0.492652 0.497272 4.047961 -0.170108 10.827884 -0.000288 34 C 5.932308 7.990711 7.236692 0.105717 35.091155 0.38907813E+03 0.88539620E+04 9.381008 6.619509 0.044248 2.031131 0.999442 25.938677 72.214766 0.637323 0.422324 -1.065602 -0.043996 -0.008409 -0.059168 0.074211 0.002064 -0.001555 0.004363 -0.091024 -0.030487 -0.040568 -0.010378 0.050947 11.751422 19.753177 -0.710013 -0.440436 4.623943 0.072445 10.877145 0.003603 35 C 15.860509 8.027044 7.907766 -0.145124 36.344808 0.43865059E+03 0.10355966E+05 9.602280 7.039811 -0.041884 1.967530 0.999131 29.427769 85.321631 0.612350 0.423677 -1.057541 -0.014481 -0.005956 -0.006295 0.016876 0.006638 -0.013426 0.002720 -0.115247 -0.045425 -0.055045 -0.010578 0.065623 11.593417 19.408118 -0.599764 -1.706732 4.711239 0.163910 10.660894 0.001265 36 C 14.679145 8.053710 7.156410 0.045628 36.434139 0.41107934E+03 0.94448474E+04 9.553434 6.730661 0.070632 2.038942 0.999073 26.090556 72.003543 0.645083 0.413258 -1.075858 0.034272 -0.004625 -0.011377 0.036406 0.003954 0.016416 0.009094 -0.071990 -0.027815 -0.040109 -0.002781 0.042889 12.140180 20.242462 -0.481538 -3.543225 4.806459 0.492373 11.371618 0.008074 37 C 14.774515 8.037790 5.773091 -0.150281 32.030286 0.42664746E+03 0.99643824E+04 8.707710 6.862113 0.179449 2.033560 0.999754 29.016471 82.626415 0.633646 0.413883 -1.067861 -0.000830 -0.014452 0.009651 0.017398 -0.011790 0.020846 -0.000296 0.003388 -0.013895 -0.023904 -0.000857 0.024761 9.892743 14.457991 -0.194110 -2.532711 4.686111 0.572770 10.534127 0.000545 38 C 4.885735 8.032074 5.186416 0.097512 26.898852 0.32485933E+03 0.71149450E+04 7.842097 6.050848 0.194760 2.080513 0.999711 25.817913 72.103805 0.661701 0.422638 -1.058166 0.032664 -0.022165 0.040015 0.056209 -0.002176 0.014524 0.001001 -0.068415 0.041950 -0.044865 0.017552 0.027313 8.941459 13.193997 -0.061512 -1.099980 4.254717 0.234858 9.375664 0.000365 39 C 13.337019 8.031443 7.833660 0.596236 24.272274 0.24929201E+03 0.51647931E+04 7.794952 5.640745 -0.110486 2.029403 0.999207 22.221537 62.491423 0.617683 0.478625 -1.014920 -0.051241 -0.018310 0.029332 0.061817 -0.038028 0.040137 -0.077125 -0.104485 0.023963 -0.075540 -0.048848 0.124389 9.564915 13.588884 0.592974 -2.571494 5.783525 2.341917 9.322335 -0.002170 40 C 9.599061 2.147604 5.180240 0.098970 26.677230 0.32274400E+03 0.70564015E+04 7.805013 6.029035 0.201076 2.085612 0.999677 25.694595 71.674843 0.663304 0.422346 -1.058450 -0.013136 0.035463 0.036605 0.052632 -0.018146 0.002752 0.012250 0.063405 0.037443 -0.045484 0.015181 0.030303 8.932693 4.655661 1.805270 -0.119063 13.021117 -0.784073 9.121301 -0.000199 41 C 11.500026 11.971270 5.763828 -0.143975 31.749613 0.42963437E+03 0.10057454E+05 8.688494 6.904760 0.127689 2.015845 0.999702 29.073309 83.040608 0.628764 0.416130 -1.065802 -0.000562 0.000350 0.014419 0.014434 -0.019446 0.005893 0.018315 0.006964 -0.034494 -0.031060 0.003866 0.027194 9.868606 5.077751 1.783869 -0.220482 14.518745 -2.199288 10.009321 -0.003389 42 C 11.337790 11.898731 7.134796 0.031876 36.085229 0.40846322E+03 0.93640504E+04 9.475267 6.695752 0.120097 2.055348 0.999293 26.101102 71.809753 0.649110 0.411602 -1.077597 0.016444 0.034783 -0.011061 0.040033 -0.017718 0.014271 0.014593 0.052192 -0.002703 -0.039821 0.004984 0.034838 12.123043 5.248428 2.736368 -0.369964 20.355543 -2.660278 10.765159 0.005990 43 C 10.988319 10.576908 7.797636 0.601494 23.708907 0.24551870E+03 0.50602033E+04 7.648088 5.579670 -0.046604 2.049637 0.999332 22.049719 61.566129 0.624970 0.475514 -1.017994 -0.017523 -0.053089 0.031866 0.064350 -0.035058 -0.014203 0.016141 0.153239 -0.141713 -0.068814 -0.040985 0.109799 9.353735 4.708223 1.770546 0.570129 13.559937 -1.817852 9.793046 -0.003113 44 C 9.327092 1.996984 7.878947 -0.138240 35.224308 0.42129856E+03 0.98102329E+04 9.304993 6.832340 0.055638 1.996119 0.999499 28.879805 82.163166 0.633048 0.415509 -1.066624 0.000132 -0.010453 -0.006899 0.012525 -0.023412 0.004401 -0.012891 0.103726 -0.012496 -0.057401 -0.002368 0.059769 11.315389 5.042031 2.514739 -0.091062 19.261602 -0.449998 9.642533 -0.001267 45 C 9.594735 3.207503 7.224341 0.105035 35.297748 0.38002682E+03 0.85885021E+04 9.405871 6.527856 0.083837 2.049969 0.999416 25.611211 70.821587 0.644532 0.420492 -1.067847 -0.012346 -0.036554 -0.058427 0.070017 -0.020797 0.004642 -0.003336 0.080028 -0.032649 -0.039814 -0.011178 0.050992 12.017001 5.162206 2.812133 0.178776 19.617006 1.347304 11.271790 0.004017 46 C 9.820965 4.479832 7.962317 0.573348 25.497335 0.24702403E+03 0.50905908E+04 7.942470 5.559182 0.131740 2.108271 0.999547 22.016071 61.137251 0.633524 0.469152 -1.023118 -0.008322 0.080179 0.029579 0.085865 -0.045864 -0.008022 -0.014112 0.150933 -0.192950 -0.076556 -0.043996 0.120552 9.815479 4.470889 1.590263 0.322398 12.370887 1.666608 12.604661 0.000057 47 N 11.850855 4.925580 4.400065 -0.211748 37.389643 0.51700949E+03 0.12456639E+05 9.288941 7.337505 0.165806 2.069876 0.999623 27.853888 76.235492 0.650990 0.390508 -1.101953 0.114788 0.017133 -0.054349 0.128155 -0.005169 0.052297 0.007570 -0.084522 0.035495 -0.079059 0.034805 0.044254 10.683259 15.507197 -0.329761 0.707780 5.018187 0.193130 11.524394 -0.001025 48 N 8.151719 9.640046 4.399036 -0.202375 37.164661 0.50561042E+03 0.12121794E+05 9.272567 7.267831 0.116667 2.055877 0.999618 27.697917 75.774313 0.652124 0.391764 -1.100386 0.038717 0.114381 -0.057561 0.133773 -0.024436 0.020240 0.049962 0.079449 0.034604 -0.082901 0.036319 0.046582 10.761177 5.320299 1.796876 0.143259 15.167280 1.350283 11.795954 -0.010387 49 N 6.019696 7.977383 5.892485 -0.211761 37.390198 0.51701827E+03 0.12456906E+05 9.289033 7.337567 0.165821 2.069876 0.999623 27.854147 76.236420 0.650987 0.390508 -1.101953 -0.114791 -0.017128 0.054350 0.128157 -0.005168 0.052299 0.007569 -0.084527 0.035493 -0.079062 0.034807 0.044254 10.683379 15.507400 -0.329764 0.707783 5.018228 0.193131 11.524509 -0.001084 50 N 9.718832 3.262917 5.893514 -0.202363 37.164190 0.50560322E+03 0.12121572E+05 9.272472 7.267767 0.116703 2.055891 0.999618 27.697719 75.773493 0.652129 0.391763 -1.100388 -0.038718 -0.114378 0.057560 0.133770 -0.024435 0.020239 0.049961 0.079445 0.034598 -0.082899 0.036318 0.046580 10.761053 5.320250 1.796846 0.143258 15.167083 1.350270 11.795828 -0.010225 51 O 9.597733 5.035182 3.100116 -0.513122 45.452387 0.64535733E+03 0.16283829E+05 10.271143 7.953047 0.033729 2.047378 0.998663 28.407633 77.196436 0.660468 0.367535 -1.129191 0.040349 0.012835 -0.043971 0.061043 0.008636 -0.028596 0.007676 -0.047669 0.122531 -0.054871 0.004801 0.050070 12.421278 19.534797 -0.801267 -2.524954 6.308792 0.189198 11.420244 0.024153 52 O 10.578771 4.999349 1.106449 -0.431169 25.333085 0.34642859E+03 0.74425775E+04 6.698655 5.653181 1.152667 2.460702 0.999461 24.842098 61.222955 0.824125 0.345942 -1.152501 -0.044104 0.021060 0.019234 0.052523 0.002599 -0.003923 -0.012820 -0.093794 0.067208 -0.058331 0.014663 0.043668 7.278309 5.760091 -0.151686 0.578474 4.058558 -0.381145 12.016277 0.009142 53 O 4.658050 4.235962 1.387436 -0.510793 35.137417 0.52092740E+03 0.12447822E+05 8.599885 7.130328 0.378342 2.179016 0.997201 27.281702 71.937976 0.700353 0.365993 -1.131379 -0.005305 0.037593 -0.000830 0.037975 -0.040788 0.009184 -0.008045 -0.112894 0.118471 -0.089692 0.033222 0.056470 9.823171 8.576329 -1.508251 -3.485718 7.029206 3.372944 13.863979 0.049557 54 O 5.414352 5.557233 3.045566 -0.580790 40.323000 0.60418304E+03 0.14962734E+05 9.389130 7.643146 0.294586 2.126140 0.997763 28.587202 76.410756 0.682113 0.362583 -1.135524 -0.023187 -0.008356 -0.016400 0.029604 0.022150 0.063287 -0.022493 -0.044315 -0.032156 -0.085897 0.036226 0.049672 10.956941 16.954826 3.567126 1.963461 8.153565 2.164420 7.762432 0.041158 55 O 6.861246 2.347771 1.247457 -0.559629 33.542203 0.48036233E+03 0.11240486E+05 8.211962 6.732911 0.371873 2.157425 0.998954 27.646829 71.979489 0.739643 0.353890 -1.141714 0.006517 -0.011686 0.035504 0.037942 -0.019086 0.013796 -0.000909 0.109594 0.047999 -0.066050 0.011158 0.054892 9.308730 5.137598 -0.434188 1.187129 8.679890 -3.278916 14.108703 0.036072 56 O 7.135320 3.268531 3.267885 -0.552722 40.526453 0.59230241E+03 0.14593766E+05 9.451789 7.586382 0.225045 2.118217 0.996891 27.962447 74.515254 0.682221 0.364382 -1.134282 -0.008405 -0.019593 -0.016852 0.027175 -0.007998 -0.001869 0.058637 0.063034 -0.074472 -0.080811 0.032437 0.048373 11.213202 7.421704 3.136395 1.710748 18.224462 2.152122 7.993439 0.042092 57 O 8.124655 8.402647 1.081747 -0.482039 34.014356 0.43429012E+03 0.98817248E+04 8.316702 6.399599 0.493075 2.233552 0.998146 25.957814 66.035513 0.761196 0.353636 -1.145121 0.045327 -0.016425 0.015718 0.050708 -0.033970 0.001832 0.000313 0.075424 0.128416 -0.072166 0.029166 0.043000 9.903617 5.160253 0.728241 1.159564 7.475236 2.923915 17.075361 0.028746 58 O 7.771822 7.437463 3.073355 -0.504437 45.698920 0.64767277E+03 0.16381418E+05 10.348512 8.015785 -0.137747 1.990732 0.998698 28.530558 78.004181 0.650942 0.372021 -1.124086 0.025235 0.024596 -0.017068 0.039154 -0.013628 -0.018459 -0.038093 0.088100 0.021459 -0.070980 0.022158 0.048822 12.456033 6.712756 2.313137 -0.244906 18.013347 -2.866082 12.641996 0.023418 59 O 7.809748 5.599511 5.025852 -0.651719 44.538983 0.85281974E+03 0.22933133E+05 10.035006 9.071573 0.209827 2.055092 0.997650 31.860571 87.639701 0.629449 0.361859 -1.140438 -0.031362 -0.021844 0.052222 0.064714 0.009066 0.012127 0.011117 0.007109 -0.209645 -0.072207 0.025253 0.046953 11.261187 11.310004 -0.985876 1.808512 11.891615 1.479015 10.581942 0.113223 60 O 7.567593 5.377084 0.974704 -0.829294 60.037892 0.12230178E+04 0.35903275E+05 12.150799 10.751730 0.102324 1.963601 0.999037 35.867155 102.274206 0.588640 0.354450 -1.149123 0.130147 0.000838 -0.040637 0.136346 -0.008913 -0.006050 0.006971 0.115764 -0.085977 -0.046626 -0.026692 0.073318 13.821106 11.315557 1.333528 3.482884 11.840859 -1.682847 18.306901 0.357969 61 O 8.272818 7.867781 7.192434 -0.513155 45.453664 0.64537810E+03 0.16284492E+05 10.271346 7.953185 0.033658 2.047351 0.998663 28.408069 77.198080 0.660461 0.367535 -1.129190 -0.040348 -0.012834 0.043973 0.061043 0.008635 -0.028600 0.007675 -0.047673 0.122521 -0.054873 0.004804 0.050070 12.421550 19.535267 -0.801289 -2.524977 6.308899 0.189201 11.420484 0.024170 62 O 7.291780 7.903614 9.186101 -0.431174 25.333383 0.34643332E+03 0.74427056E+04 6.698709 5.653221 1.152665 2.460698 0.999461 24.842234 61.223423 0.824122 0.345942 -1.152501 0.044107 -0.021056 -0.019236 0.052524 0.002601 -0.003922 -0.012819 -0.093799 0.067204 -0.058333 0.014664 0.043669 7.278370 5.760138 -0.151688 0.578482 4.058584 -0.381148 12.016389 0.009151 63 O 13.212501 8.667001 8.905114 -0.510806 35.137522 0.52092915E+03 0.12447874E+05 8.599902 7.130339 0.378361 2.179022 0.997201 27.281736 71.938091 0.700352 0.365993 -1.131379 0.005311 -0.037592 0.000827 0.037974 -0.040786 0.009189 -0.008048 -0.112897 0.118464 -0.089692 0.033217 0.056474 9.823196 8.576358 -1.508258 -3.485739 7.029216 3.372955 13.864014 0.049547 64 O 12.456199 7.345730 7.246984 -0.580794 40.323105 0.60418467E+03 0.14962787E+05 9.389154 7.643161 0.294559 2.126131 0.997763 28.587223 76.410881 0.682112 0.362583 -1.135523 0.023189 0.008358 0.016399 0.029606 0.022151 0.063287 -0.022492 -0.044310 -0.032149 -0.085895 0.036222 0.049673 10.956978 16.954908 3.567133 1.963464 8.153576 2.164422 7.762450 0.041164 65 O 11.009305 10.555192 9.045093 -0.559633 33.542075 0.48036021E+03 0.11240427E+05 8.211960 6.732910 0.371820 2.157412 0.998953 27.646699 71.979188 0.739640 0.353891 -1.141713 -0.006517 0.011685 -0.035503 0.037941 -0.019086 0.013797 -0.000912 0.109583 0.048018 -0.066048 0.011162 0.054887 9.308728 5.137599 -0.434189 1.187132 8.679880 -3.278912 14.108706 0.036076 66 O 10.735231 9.634432 7.024665 -0.552725 40.526294 0.59230019E+03 0.14593694E+05 9.451755 7.586361 0.225081 2.118229 0.996891 27.962411 74.515061 0.682223 0.364382 -1.134283 0.008403 0.019593 0.016854 0.027177 -0.007998 -0.001867 0.058636 0.063037 -0.074471 -0.080810 0.032437 0.048373 11.213150 7.421686 3.136379 1.710746 18.224349 2.152117 7.993416 0.042086 67 O 9.745896 4.500316 9.210803 -0.482030 34.014310 0.43428974E+03 0.98817125E+04 8.316682 6.399589 0.493106 2.233559 0.998146 25.957856 66.035573 0.761198 0.353636 -1.145121 -0.045328 0.016424 -0.015714 0.050709 -0.033972 0.001828 0.000312 0.075424 0.128418 -0.072168 0.029168 0.043000 9.903585 5.160243 0.728238 1.159561 7.475217 2.923901 17.075297 0.028742 68 O 10.098729 5.465500 7.219195 -0.504406 45.697637 0.64765197E+03 0.16380755E+05 10.348316 8.015653 -0.137723 1.990746 0.998698 28.530104 78.002524 0.650948 0.372021 -1.124086 -0.025233 -0.024598 0.017067 0.039155 -0.013624 -0.018458 -0.038091 0.088098 0.021480 -0.070977 0.022159 0.048819 12.455774 6.712642 2.313079 -0.244912 18.012951 -2.866054 12.641729 0.023375 69 O 10.060803 7.303452 5.266698 -0.651726 44.539171 0.85282428E+03 0.22933286E+05 10.035035 9.071596 0.209844 2.055096 0.997650 31.860638 87.639952 0.629449 0.361859 -1.140438 0.031367 0.021835 -0.052220 0.064712 0.009068 0.012119 0.011150 0.007088 -0.209686 -0.072225 0.025263 0.046961 11.261221 11.310044 -0.985882 1.808515 11.891645 1.479026 10.581974 0.113141 70 O 10.302958 7.525879 9.317846 -0.829302 60.038187 0.12230251E+04 0.35903536E+05 12.150829 10.751753 0.102337 1.963603 0.999037 35.867263 102.274549 0.588640 0.354450 -1.149123 -0.130146 -0.000840 0.040632 0.136344 -0.008916 -0.006049 0.006958 0.115768 -0.085974 -0.046621 -0.026699 0.073320 13.821143 11.315599 1.333530 3.482912 11.840880 -1.682854 18.306951 0.357953 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 13.914083 The total net atomic charge of the unit cell is -0.000001 Accuracy of reproducing the electrostatic potential in the unit cell: The inner radius (bohr) = 5.0000 The outer radius (bohr) = 12.0000 Valid grid points have density less than (e/(bohr^3)) = 0.0001 The number of valid grid points were= 86096 The rms potential error without charges in kcal/mol is= 6.01541 The rms potential error with partial charges in kcal/mol is= 1.79651 The RRMSE value at monopole order= 0.29865 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.79819 The RRMSE value at monopole order with cloud penetration is= 0.29893 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.34670 The RRMSE value at dipole order= 0.05764 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.34017 The RRMSE value at dipole order with cloud penetration= 0.05655 ****************************************************** 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.