100 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 10.152000 0.000000 0.000000 }, { 0.000000 17.953000 0.000000 }, { -1.454837 0.000000 18.003313 }] Co 4.255932 12.483978 11.316522 1.068228 Co 2.074805 13.477138 8.787237 0.920297 Co 4.441231 3.507478 6.686791 1.068150 Co 6.622358 4.500638 9.216076 0.918475 H 5.171672 0.947918 13.954368 0.290705 H 8.630481 1.973035 1.818335 0.277952 H -0.935462 2.179494 14.453060 0.125961 H -0.184180 2.565484 16.613457 0.122416 H 7.776422 1.662448 0.037807 0.112403 H 5.570303 1.278254 15.880722 0.109144 H 4.970001 16.489831 12.555510 0.145086 H 3.944735 17.333622 8.773014 0.134147 H 5.454883 2.290803 11.203462 0.123833 H 1.412469 2.874275 3.300007 0.146362 H -0.200282 3.673184 6.875465 0.129680 H 7.561576 2.937111 3.714083 0.136381 H 3.525491 9.924418 4.048945 0.290711 H 0.066682 10.949535 16.184978 0.277941 H 9.632625 11.155994 3.550253 0.125961 H 8.881343 11.541984 1.389856 0.122435 H 0.920741 10.638948 17.965506 0.112415 H 3.126860 10.254754 2.122591 0.109146 H 3.727162 7.513331 5.447803 0.145052 H 4.752428 8.357122 9.230299 0.134116 H 3.242280 11.267303 6.799851 0.123614 H 7.284694 11.850775 14.703306 0.146350 H 8.897445 12.649684 11.127848 0.129658 H 1.135587 11.913611 14.289230 0.136361 C 7.319278 1.690634 14.952472 -0.014536 C 8.636503 2.076264 15.172292 -0.094826 C -1.065627 2.306961 16.467090 -0.093948 C 8.219004 2.151847 17.542248 -0.008975 C 6.901780 1.766216 17.322428 -0.121579 C 6.451910 1.535520 16.027629 -0.124685 C 6.890987 1.519721 13.545153 0.490772 C 0.021391 2.563509 0.864699 0.463128 C 5.279400 0.461213 12.055919 0.253332 C 4.885638 17.107952 11.865804 -0.183881 C 4.345826 16.707959 10.606112 -0.002512 C 4.291610 17.601121 9.593605 -0.115249 C 4.752050 0.987954 9.750054 -0.013112 C 5.210709 1.407515 11.046653 -0.197201 C 3.874943 15.288775 10.453264 0.641126 C 4.693100 1.938565 8.645371 0.598769 C 9.560674 2.897973 3.272282 0.266982 C 0.652751 3.012872 3.819403 -0.196985 C 0.768099 3.342310 5.168391 0.012130 C -0.311929 3.491499 5.970619 -0.142789 C 8.539275 3.370317 5.421878 -0.011516 C 8.407898 3.050933 4.082791 -0.212082 C 2.166615 3.421842 5.776723 0.561875 C 7.328646 3.567261 6.295038 0.639427 C 1.377885 10.667134 3.050841 -0.014578 C 0.060660 11.052764 2.831021 -0.094871 C 9.762790 11.283461 1.536223 -0.093968 C 0.478159 11.128347 0.461065 -0.008948 C 1.795383 10.742716 0.680885 -0.121570 C 2.245253 10.512020 1.975684 -0.124700 C 1.806176 10.496221 4.458160 0.490815 C 8.675772 11.540009 17.138614 0.463104 C 3.417763 9.437713 5.947394 0.253376 C 3.811525 8.131452 6.137509 -0.183947 C 4.351337 7.731459 7.397201 -0.002638 C 4.405553 8.624621 8.409708 -0.115294 C 3.945113 9.964454 8.253259 -0.012985 C 3.486454 10.384015 6.956660 -0.197283 C 4.822220 6.312275 7.550049 0.641039 C 4.004063 10.915065 9.357942 0.598719 C -0.863511 11.874473 14.731031 0.266941 C 8.044412 11.989372 14.183910 -0.196940 C 7.929064 12.318810 12.834922 0.012097 C 9.009092 12.467999 12.032694 -0.142766 C 0.157888 12.346817 12.581435 -0.011501 C 0.289265 12.027433 13.920522 -0.212121 C 6.530548 12.398342 12.226590 0.561895 C 1.368517 12.543761 11.708275 0.639712 N 5.815898 0.791727 13.344056 -0.417285 N 9.298893 2.569074 1.913752 -0.408680 N 2.881265 9.768227 4.659257 -0.417270 N -0.601730 11.545574 16.089561 -0.408668 O 7.626757 1.976625 12.643727 -0.515346 O 1.161845 3.059191 1.062195 -0.482896 O 4.171050 14.502433 11.361891 -0.538847 O 3.306309 15.005117 9.386927 -0.579572 O 4.310522 1.545753 7.525385 -0.486409 O 5.010246 3.156137 8.828825 -0.625521 O 3.175865 3.224359 5.046329 -0.512284 O 2.252991 3.674979 6.994287 -0.534737 O 7.516552 4.059173 7.411964 -0.586853 O 6.221271 3.208201 5.815070 -0.546768 O 1.070406 10.953125 5.359586 -0.515391 O 7.535318 12.035691 16.941118 -0.482898 O 4.526113 5.525933 6.641422 -0.538417 O 5.390854 6.028617 8.616386 -0.578674 O 4.386641 10.522253 10.477928 -0.486377 O 3.686917 12.132637 9.174488 -0.625343 O 5.521298 12.200859 12.956984 -0.512541 O 6.444172 12.651479 11.009026 -0.534663 O 1.180611 13.035673 10.591349 -0.588007 O 2.475892 12.184701 12.188243 -0.546786 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 4.255932 12.483978 11.316522 1.068228 107.298771 0.20723158E+04 0.66381564E+05 17.074094 13.705214 0.784891 2.141849 0.996232 43.359162 111.644749 0.562558 0.339897 -1.214183 0.000455 0.000870 0.030815 0.030830 -0.020016 -0.037072 0.028864 -0.142992 0.112340 -0.101157 0.017459 0.083699 22.592463 30.710122 1.309509 4.029978 21.544884 4.493862 15.522383 3.078170 2 Co 2.074805 13.477138 8.787237 0.920297 94.725821 0.20929725E+04 0.67716211E+05 16.064062 14.256605 0.418144 2.007832 0.999627 44.978003 119.282675 0.519849 0.364167 -1.184500 -0.044222 0.023962 -0.074030 0.089500 0.026937 -0.046815 -0.032695 0.067025 -0.064062 -0.057728 -0.025468 0.083196 17.953187 16.635549 0.883391 -0.239990 19.832060 1.760434 17.391952 2.511312 3 Co 4.441231 3.507478 6.686791 1.068150 107.303104 0.20724459E+04 0.66386958E+05 17.074767 13.705862 0.783679 2.141486 0.996222 43.360000 111.648948 0.562530 0.339908 -1.214170 -0.000380 0.001074 -0.030731 0.030752 0.022375 -0.034665 -0.033552 -0.138660 0.120621 -0.099442 0.011897 0.087545 22.593276 30.715175 -1.308474 4.032599 21.542282 -4.492387 15.522372 3.077735 4 Co 6.622358 4.500638 9.216076 0.918475 95.398890 0.21119934E+04 0.68496157E+05 16.150569 14.331363 0.406511 2.003460 0.999610 45.088907 119.776736 0.517868 0.364681 -1.183912 0.039488 0.023390 0.072823 0.086079 -0.030292 -0.064578 0.030394 0.051417 -0.079984 -0.068553 -0.026397 0.094950 18.051650 16.724614 -0.886830 -0.241424 19.939587 -1.770173 17.490750 2.511425 5 H 5.171672 0.947918 13.954368 0.290705 0.698158 0.46480119E+01 0.39643400E+02 1.292639 1.253748 -0.964481 2.519342 0.999963 2.514357 6.456744 0.566263 1.268190 -0.714028 -0.031970 0.009072 0.020018 0.038796 0.002983 -0.010409 0.008530 0.032696 -0.000239 -0.021311 -0.000146 0.021457 1.318958 1.320229 0.025756 -0.111676 1.082496 0.125861 1.554150 -0.000030 6 H 8.630481 1.973035 1.818335 0.277952 0.739651 0.49818378E+01 0.43274453E+02 1.345963 1.299213 -1.019416 2.484387 0.999776 2.616784 6.802297 0.554960 1.270581 -0.713022 -0.027283 -0.028624 0.001151 0.039560 0.019367 -0.006650 0.003560 0.005617 0.001412 -0.022027 0.002289 0.019738 1.381059 1.376984 0.217223 0.078611 1.254857 0.151659 1.511337 -0.000033 7 H -0.935462 2.179494 14.453060 0.125961 1.152929 0.82755771E+01 0.80320364E+02 1.692082 1.588707 -0.951796 2.433587 0.998787 3.188695 8.317635 0.551770 1.143722 -0.743773 0.028945 0.005346 -0.028697 0.041109 0.008176 -0.009447 0.002537 0.025526 -0.008194 -0.016099 -0.003640 0.019739 1.742120 1.781802 0.078286 -0.354385 1.338205 -0.023729 2.106354 -0.000043 8 H -0.184180 2.565484 16.613457 0.122416 1.238351 0.90435206E+01 0.89886010E+02 1.786290 1.669943 -1.046704 2.385789 0.998029 3.296718 8.747701 0.532911 1.156370 -0.740549 0.039609 0.011375 0.000101 0.041210 0.005491 -0.011252 -0.004036 0.027097 -0.011808 -0.013341 -0.008651 0.021992 1.833560 2.329759 0.259801 0.168771 1.461685 0.100632 1.709234 -0.000093 9 H 7.776422 1.662448 0.037807 0.112403 1.099994 0.76756600E+01 0.72900417E+02 1.617890 1.511612 -0.788009 2.503371 0.999521 3.142218 8.032638 0.577691 1.116339 -0.750436 -0.029312 -0.005576 0.026385 0.039830 0.008152 -0.005544 -0.001313 0.029040 0.021780 -0.020282 0.003758 0.016524 1.677770 1.592786 0.073082 -0.265878 1.277631 0.037500 2.162892 -0.000075 10 H 5.570303 1.278254 15.880722 0.109144 1.097551 0.77156986E+01 0.73269934E+02 1.604259 1.506881 -0.787154 2.500913 0.999493 3.150228 8.014541 0.584443 1.103605 -0.753682 -0.036863 -0.011754 0.000453 0.038694 0.009360 -0.002140 0.000209 0.031520 0.015213 -0.020888 0.004729 0.016159 1.650108 1.986110 0.229444 0.236621 1.322595 0.129791 1.641620 -0.000075 11 H 4.970001 16.489831 12.555510 0.145086 1.079105 0.78251093E+01 0.75315845E+02 1.655029 1.573501 -1.019655 2.415404 0.998515 3.156413 8.351284 0.536334 1.186519 -0.732835 0.006368 -0.028907 0.026899 0.039996 -0.001585 0.003744 -0.010555 -0.004430 0.022909 -0.008761 -0.006529 0.015290 1.693615 1.347688 0.042194 0.100121 1.972961 -0.298756 1.760195 0.000075 12 H 3.944735 17.333622 8.773014 0.134147 1.132590 0.84574616E+01 0.83264077E+02 1.722839 1.645516 -1.160841 2.342812 0.996647 3.336730 9.022213 0.518194 1.200593 -0.728353 -0.015310 -0.012587 -0.035397 0.040568 -0.000705 0.006677 0.006313 0.002726 0.027886 -0.009984 -0.003773 0.013758 1.748590 1.473988 0.144424 0.258631 1.757954 0.059863 2.013828 0.000257 13 H 5.454883 2.290803 11.203462 0.123833 1.372926 0.10815368E+02 0.11417793E+03 2.015815 1.904394 -1.546692 2.149225 0.992220 3.776576 10.866405 0.461383 1.257487 -0.713990 0.003336 0.034682 0.011072 0.036559 -0.004321 0.001409 0.010426 -0.022331 0.013972 -0.014999 -0.002579 0.017578 2.075828 1.649662 0.238595 0.165404 2.621552 -0.037661 1.956269 0.000090 14 H 1.412469 2.874275 3.300007 0.146362 1.127425 0.82889679E+01 0.81858720E+02 1.765133 1.663951 -1.307564 2.273088 0.995872 3.461283 9.625846 0.495142 1.252599 -0.714835 0.033168 -0.005787 -0.019163 0.038740 -0.000998 -0.006479 0.005901 0.012454 -0.015598 -0.011343 -0.000681 0.012024 1.816827 2.062358 -0.076822 -0.224687 1.374902 0.131075 2.013223 0.000355 15 H -0.200282 3.673184 6.875465 0.129680 1.195522 0.90264155E+01 0.90637066E+02 1.806964 1.716052 -1.288771 2.278632 0.995522 3.478127 9.605873 0.498584 1.223424 -0.722424 0.006407 0.006753 0.038187 0.039305 0.001410 0.001052 0.001982 -0.000109 0.038860 -0.007907 -0.005319 0.013226 1.841689 1.823724 0.001521 0.050462 1.435617 0.161426 2.265727 0.000336 16 H 7.561576 2.937111 3.714083 0.136381 1.098404 0.79839640E+01 0.77104473E+02 1.660378 1.578118 -1.038123 2.400430 0.998078 3.197636 8.429057 0.542193 1.169746 -0.736663 -0.036722 -0.003310 -0.011792 0.038711 0.001115 0.008647 0.004694 0.017362 0.004190 -0.011411 -0.003081 0.014493 1.694490 2.106015 0.038908 0.109100 1.315262 0.094607 1.662193 0.000053 17 H 3.525491 9.924418 4.048945 0.290711 0.698113 0.46476533E+01 0.39639478E+02 1.292567 1.253688 -0.964475 2.519348 0.999963 2.514277 6.456416 0.566285 1.268167 -0.714033 0.031970 0.009076 -0.020015 0.038795 -0.002980 -0.010407 -0.008527 0.032698 -0.000239 -0.021308 -0.000148 0.021455 1.318881 1.320144 -0.025755 -0.111659 1.082439 -0.125842 1.554061 -0.000022 18 H 0.066682 10.949535 16.184978 0.277941 0.739653 0.49818363E+01 0.43274215E+02 1.345934 1.299187 -1.019425 2.484379 0.999775 2.616786 6.802171 0.554985 1.270532 -0.713033 0.027284 -0.028624 -0.001154 0.039561 -0.019367 -0.006649 -0.003560 0.005616 0.001410 -0.022027 0.002289 0.019739 1.381025 1.376959 -0.217220 0.078608 1.254829 -0.151650 1.511285 -0.000047 19 H 9.632625 11.155994 3.550253 0.125961 1.152980 0.82758170E+01 0.80320509E+02 1.691852 1.588508 -0.951901 2.433519 0.998786 3.188718 8.316647 0.551939 1.143403 -0.743850 -0.028942 0.005341 0.028693 0.041103 -0.008177 -0.009442 -0.002535 0.025525 -0.008182 -0.016097 -0.003638 0.019735 1.741867 1.781564 -0.078273 -0.354310 1.338053 0.023729 2.105985 -0.000038 20 H 8.881343 11.541984 1.389856 0.122435 1.238348 0.90434956E+01 0.89885532E+02 1.786265 1.669921 -1.046747 2.385766 0.998029 3.296734 8.747679 0.532925 1.156343 -0.740555 -0.039608 0.011373 -0.000103 0.041208 -0.005490 -0.011252 0.004036 0.027099 -0.011813 -0.013341 -0.008652 0.021993 1.833534 2.329725 -0.259797 0.168764 1.461667 -0.100628 1.709209 -0.000081 21 H 0.920741 10.638948 17.965506 0.112415 1.099887 0.76747191E+01 0.72888772E+02 1.617734 1.511480 -0.787991 2.503386 0.999521 3.142073 8.031947 0.577743 1.116281 -0.750451 0.029311 -0.005575 -0.026387 0.039831 -0.008151 -0.005545 0.001314 0.029038 0.021777 -0.020281 0.003756 0.016524 1.677596 1.592634 -0.073070 -0.265836 1.277522 -0.037491 2.162633 -0.000086 22 H 3.126860 10.254754 2.122591 0.109146 1.097538 0.77155616E+01 0.73268029E+02 1.604213 1.506840 -0.787165 2.500901 0.999492 3.150235 8.014426 0.584468 1.103565 -0.753692 0.036862 -0.011753 -0.000455 0.038693 -0.009359 -0.002142 -0.000209 0.031523 0.015213 -0.020889 0.004729 0.016160 1.650061 1.986047 -0.229432 0.236617 1.322557 -0.129784 1.641578 -0.000065 23 H 3.727162 7.513331 5.447803 0.145052 1.079272 0.78265486E+01 0.75333072E+02 1.655189 1.573634 -1.019737 2.415341 0.998513 3.156679 8.352142 0.536318 1.186502 -0.732839 -0.006372 -0.028903 -0.026893 0.039990 0.001589 0.003746 0.010544 -0.004447 0.022907 -0.008746 -0.006537 0.015283 1.693790 1.347800 -0.042202 0.100132 1.973211 0.298819 1.760359 0.000092 24 H 4.752428 8.357122 9.230299 0.134116 1.132556 0.84566229E+01 0.83248716E+02 1.722293 1.645020 -1.161471 2.342447 0.996641 3.336715 9.020004 0.518500 1.199987 -0.728489 0.015296 -0.012552 0.035400 0.040554 0.000715 0.006676 -0.006297 0.002751 0.027946 -0.009989 -0.003772 0.013762 1.748018 1.473568 -0.144355 0.258511 1.757348 -0.059875 2.013140 0.000237 25 H 3.242280 11.267303 6.799851 0.123614 1.378626 0.10871937E+02 0.11492867E+03 2.021395 1.909344 -1.550526 2.147130 0.992190 3.785079 10.899321 0.460778 1.257456 -0.713971 -0.003189 0.034617 -0.011148 0.036507 0.004590 0.001522 -0.010532 -0.022355 0.014267 -0.015243 -0.002476 0.017718 2.081752 1.653686 -0.239549 0.166166 2.629715 0.037969 1.961856 -0.000019 26 H 7.284694 11.850775 14.703306 0.146350 1.127464 0.82893473E+01 0.81863365E+02 1.765166 1.663984 -1.307632 2.273058 0.995870 3.461370 9.626126 0.495140 1.252591 -0.714837 -0.033172 -0.005786 0.019158 0.038741 0.001001 -0.006475 -0.005899 0.012449 -0.015584 -0.011336 -0.000683 0.012019 1.816857 2.062400 0.076821 -0.224681 1.374918 -0.131076 2.013253 0.000343 27 H 8.897445 12.649684 11.127848 0.129658 1.195545 0.90259383E+01 0.90623596E+02 1.806342 1.715501 -1.288818 2.278600 0.995523 3.477503 9.601101 0.498926 1.222703 -0.722590 -0.006396 0.006757 -0.038191 0.039308 -0.001416 0.001052 -0.001996 -0.000094 0.038933 -0.007926 -0.005326 0.013252 1.841031 1.823047 -0.001529 0.050470 1.435197 -0.161335 2.264849 0.000321 28 H 1.135587 11.913611 14.289230 0.136361 1.098501 0.79848279E+01 0.77114776E+02 1.660459 1.578189 -1.038267 2.400349 0.998077 3.197804 8.429562 0.542188 1.169726 -0.736668 0.036720 -0.003306 0.011793 0.038709 -0.001110 0.008651 -0.004694 0.017358 0.004181 -0.011410 -0.003084 0.014494 1.694577 2.106153 -0.038911 0.109102 1.315312 -0.094612 1.662267 0.000033 29 C 7.319278 1.690634 14.952472 -0.014536 40.135496 0.43178658E+03 0.10050139E+05 10.187521 6.872420 -0.080471 1.975994 0.999215 27.152427 75.590744 0.641537 0.410187 -1.077128 0.027853 0.004993 0.039277 0.048408 0.002265 -0.004738 0.003160 -0.018767 0.025898 -0.015072 0.004200 0.010872 14.275923 12.046423 2.564235 5.273758 6.458963 3.573207 24.322384 -0.000005 30 C 8.636503 2.076264 15.172292 -0.094826 33.887004 0.40718208E+03 0.94264880E+04 9.187238 6.776744 0.052460 1.995020 0.999626 28.741800 82.254931 0.625547 0.422946 -1.059042 -0.007332 0.002383 0.018182 0.019749 0.003163 -0.023723 -0.001125 -0.001455 -0.051135 -0.031414 0.008471 0.022942 11.399653 11.080913 2.069660 3.343529 5.727730 2.368422 17.390316 -0.000107 31 C -1.065627 2.306961 16.467090 -0.093948 34.436167 0.40946807E+03 0.95051085E+04 9.315349 6.813745 0.010359 1.981249 0.999574 28.909978 83.202955 0.620563 0.425190 -1.056259 -0.017451 0.002162 -0.011390 0.020951 -0.000507 -0.013608 -0.005633 0.011453 -0.096547 -0.036093 0.010993 0.025100 11.694050 9.918027 1.441216 1.349940 5.634211 2.301627 19.529911 -0.000169 32 C 8.219004 2.151847 17.542248 -0.008975 40.611493 0.42856877E+03 0.99641884E+04 10.278300 6.858542 -0.085197 1.975366 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0.595594 0.430533 -1.050892 -0.023569 0.014202 -0.024250 0.036678 0.012032 -0.019722 0.008970 -0.070870 -0.037995 -0.044843 0.000468 0.044375 12.435742 13.533215 -0.834036 4.120902 5.738636 -2.824964 18.035374 0.000245 71 C 7.929064 12.318810 12.834922 0.012097 39.838223 0.40969272E+03 0.94076369E+04 10.070919 6.676021 0.039675 2.023078 0.999266 26.521172 73.237125 0.653846 0.407951 -1.079042 0.032406 -0.001588 0.027607 0.042600 0.001458 -0.007881 -0.002426 -0.014934 0.039959 -0.016265 0.000353 0.015912 13.768327 21.218190 -0.643711 3.458524 5.611854 -1.964906 14.474938 0.003733 72 C 9.009092 12.467999 12.032694 -0.142766 36.838489 0.44468106E+03 0.10566862E+05 9.788207 7.153964 -0.170333 1.911183 0.999352 30.269917 88.943168 0.597218 0.431595 -1.049407 0.010151 -0.002592 0.013858 0.017372 -0.000829 0.017285 0.005777 -0.072474 0.034274 -0.047135 0.014759 0.032376 12.216528 20.695971 0.308091 -1.328848 5.349621 -1.103417 10.603992 0.000741 73 C 0.157888 12.346817 12.581435 -0.011501 42.127359 0.43099072E+03 0.10003628E+05 10.419418 6.816474 0.028229 2.012072 0.999235 26.923198 74.279840 0.652730 0.404281 -1.083565 -0.038956 -0.003710 0.028410 0.048358 -0.008539 0.017000 -0.008127 0.011716 0.017915 -0.013549 -0.011970 0.025519 14.638491 22.034633 1.404497 -6.133643 5.940162 -2.420541 15.940678 0.007431 74 C 0.289265 12.027433 13.920522 -0.212121 38.432866 0.45959912E+03 0.10944066E+05 9.890574 7.137415 0.007725 1.960725 0.999512 30.459721 87.805672 0.618832 0.415656 -1.065884 0.012807 0.006412 -0.023315 0.027362 -0.007148 0.039111 0.005978 -0.002823 -0.064927 -0.049498 0.013252 0.036247 12.558248 13.435754 1.004573 -4.905245 5.792275 -2.949786 18.446716 0.000058 75 C 6.530548 12.398342 12.226590 0.561895 25.482465 0.26700155E+03 0.55883012E+04 8.011975 5.751649 -0.026541 2.044241 0.999515 22.410901 61.918344 0.629851 0.464625 -1.029639 -0.045951 0.000244 -0.015388 0.048460 -0.004091 -0.030391 0.028844 -0.190419 -0.080143 -0.095640 -0.019352 0.114993 10.505913 17.406063 -0.601613 4.178463 4.730797 -0.911660 9.380877 -0.004486 76 C 1.368517 12.543761 11.708275 0.639712 23.861922 0.23853647E+03 0.48758022E+04 7.738508 5.505502 -0.097503 2.037749 0.999444 21.586122 59.815801 0.628846 0.476508 -1.018540 0.051056 0.014665 -0.040260 0.066653 0.010311 0.037793 0.057511 -0.152633 -0.075707 -0.089987 -0.026215 0.116202 10.055450 15.190057 0.422655 -4.157820 5.050346 -1.768707 9.925947 -0.003732 77 N 5.815898 0.791727 13.344056 -0.417285 40.276076 0.42412132E+03 0.97672389E+04 9.901299 6.582695 -0.013484 2.024841 0.998972 27.839485 75.555831 0.694186 0.383132 -1.102432 0.005935 0.008271 -0.112448 0.112908 0.022267 -0.029355 0.053214 0.095824 0.071388 -0.094101 0.030670 0.063430 13.817260 12.915801 4.918764 7.819441 9.094410 6.111297 19.441570 0.000041 78 N 9.298893 2.569074 1.913752 -0.408680 43.563402 0.43412469E+03 0.10051493E+05 10.441770 6.645691 0.040315 2.034946 0.999175 28.106116 76.371656 0.693414 0.381502 -1.104108 0.073937 0.029293 0.066760 0.103834 0.081642 -0.017770 0.033281 0.065638 0.038926 -0.106293 0.024538 0.081755 15.602643 8.107195 0.621975 -1.750267 7.101311 4.966871 31.599423 0.000045 79 N 2.881265 9.768227 4.659257 -0.417270 40.275761 0.42412103E+03 0.97672698E+04 9.901481 6.582850 -0.013405 2.024879 0.998972 27.839124 75.555988 0.694150 0.383151 -1.102415 -0.005924 0.008300 0.112466 0.112927 -0.022247 -0.029351 -0.053212 0.095828 0.071361 -0.094089 0.030660 0.063429 13.817798 12.915319 -4.917821 7.820531 9.093626 -6.111092 19.444447 0.000070 80 N -0.601730 11.545574 16.089561 -0.408668 43.561976 0.43411743E+03 0.10051267E+05 10.441451 6.645599 0.040321 2.034946 0.999175 28.105991 76.370714 0.693426 0.381498 -1.104113 -0.073936 0.029291 -0.066773 0.103841 -0.081639 -0.017777 -0.033280 0.065641 0.038890 -0.106289 0.024530 0.081758 15.601722 8.106930 -0.622015 -1.750032 7.101008 -4.966459 31.597229 0.000014 81 O 7.626757 1.976625 12.643727 -0.515346 26.587702 0.40992811E+03 0.92075517E+04 6.938690 6.177933 0.674533 2.260690 0.999068 26.880124 68.274943 0.781016 0.349148 -1.147060 -0.013971 -0.034711 0.033752 0.050391 -0.030740 -0.054196 -0.042602 -0.027830 -0.130680 -0.098356 0.041539 0.056817 7.403217 6.845198 1.348640 -1.119605 5.378730 -1.334996 9.985724 0.000210 82 O 1.161845 3.059191 1.062195 -0.482896 24.869935 0.37140327E+03 0.81286183E+04 6.613308 5.845556 0.746673 2.300979 0.999101 26.016386 64.960284 0.811144 0.345014 -1.151939 -0.045198 -0.005521 0.037163 0.058775 -0.000837 0.058127 -0.016359 0.004252 -0.194883 -0.093416 0.030226 0.063190 7.083944 8.571329 1.769550 1.187207 5.048885 0.945764 7.631620 -0.000095 83 O 4.171050 14.502433 11.361891 -0.538847 34.478472 0.48353365E+03 0.11322307E+05 8.435588 6.774916 0.341893 2.164082 0.998089 27.045276 70.213594 0.734828 0.355969 -1.141152 -0.002201 0.027813 -0.007911 0.029000 -0.030205 -0.028982 -0.029050 0.042249 0.013497 -0.062524 0.020050 0.042474 10.288763 6.224227 -0.312426 0.859294 17.388728 -3.360763 7.253334 0.051511 84 O 3.306309 15.005117 9.386927 -0.579572 32.975785 0.47812705E+03 0.11148152E+05 8.059461 6.648083 0.590901 2.225317 0.999256 27.608496 71.186470 0.757819 0.346642 -1.150415 0.055150 -0.000332 0.028990 0.062306 -0.005866 -0.022466 0.034401 0.078200 0.022276 -0.060561 0.007001 0.053560 9.401996 7.827918 3.644600 2.871982 11.842759 2.840478 8.535309 0.035717 85 O 4.310522 1.545753 7.525385 -0.486409 25.772688 0.38864099E+03 0.86094026E+04 6.836515 6.000081 0.606063 2.262633 0.998967 25.917299 65.266114 0.795948 0.347374 -1.149110 -0.001489 -0.021893 0.013559 0.025795 -0.020686 0.000488 0.029195 0.082852 0.084611 -0.068826 0.028056 0.040770 7.566951 5.338377 0.102193 1.711674 7.214487 -1.543543 10.147990 0.050832 86 O 5.010246 3.156137 8.828825 -0.625521 40.729244 0.60465080E+03 0.14991080E+05 9.417907 7.562371 0.285688 2.093756 0.999500 29.672995 79.597559 0.696523 0.354685 -1.140737 -0.052540 -0.040383 0.024715 0.070725 -0.017634 -0.043319 0.019335 -0.007228 -0.193527 -0.082706 0.017579 0.065128 11.744959 7.363089 3.053420 -0.019648 18.956152 -4.086224 8.915636 0.045357 87 O 3.175865 3.224359 5.046329 -0.512284 27.342729 0.39872590E+03 0.88828487E+04 7.099489 6.051714 0.761071 2.304479 0.999198 26.307004 66.271147 0.798205 0.344440 -1.152420 -0.034275 0.001040 -0.017856 0.038662 -0.007835 -0.031701 -0.008932 0.021797 -0.096313 -0.048302 0.007176 0.041126 8.145902 12.752200 -0.196749 0.199549 4.794526 0.468380 6.890981 0.069950 88 O 2.252991 3.674979 6.994287 -0.534737 26.955717 0.41559077E+03 0.93577988E+04 7.021993 6.185196 0.715639 2.275366 0.999480 26.827053 68.009985 0.787999 0.345201 -1.151433 -0.036634 0.000748 -0.009696 0.037903 0.010252 0.018173 -0.001739 -0.097695 0.108328 -0.071076 0.031854 0.039221 7.860341 9.253517 0.320533 2.631131 5.102756 0.627735 9.224750 0.049356 89 O 7.516552 4.059173 7.411964 -0.586853 33.981985 0.51186996E+03 0.12150672E+05 8.239276 6.917801 0.543193 2.202437 0.999380 28.047418 73.176177 0.735966 0.350597 -1.146161 0.000285 -0.011952 -0.054433 0.055730 -0.014196 0.011870 -0.016458 -0.117194 0.012054 -0.063784 0.000148 0.063636 9.255958 8.626729 -0.908913 -3.088386 6.322934 2.693679 12.818211 0.039460 90 O 6.221271 3.208201 5.815070 -0.546768 34.100192 0.46953910E+03 0.10900395E+05 8.341895 6.622974 0.476399 2.203946 0.998556 27.051813 69.640838 0.753130 0.350321 -1.147174 0.029014 -0.003845 -0.008846 0.030575 0.013039 0.036590 -0.027786 -0.008902 -0.108890 -0.066202 0.031736 0.034466 10.396707 18.877460 0.712448 -1.890492 5.670896 0.320882 6.641766 0.053921 91 O 1.070406 10.953125 5.359586 -0.515391 26.536724 0.40896212E+03 0.91797678E+04 6.926353 6.167699 0.672804 2.260064 0.999063 26.872387 68.216409 0.782281 0.348814 -1.147418 0.013958 -0.034705 -0.033737 0.050373 0.030506 -0.054344 0.042701 -0.028118 -0.131073 -0.098516 0.041675 0.056842 7.389313 6.833349 -1.345545 -1.117777 5.369445 1.332129 9.965146 0.000194 92 O 7.535318 12.035691 16.941118 -0.482898 24.870266 0.37140999E+03 0.81288043E+04 6.613366 5.845612 0.746612 2.300955 0.999101 26.016603 64.961030 0.811139 0.345015 -1.151938 0.045203 -0.005526 -0.037192 0.058797 0.000835 0.058138 0.016349 0.004256 -0.194889 -0.093423 0.030227 0.063197 7.083992 8.571406 -1.769588 1.187267 5.048934 -0.945775 7.631635 -0.000125 93 O 4.526113 5.525933 6.641422 -0.538417 34.462047 0.48328120E+03 0.11314760E+05 8.432345 6.772731 0.344947 2.165119 0.998090 27.040366 70.192577 0.735024 0.355925 -1.141203 0.002032 0.027901 0.007846 0.029054 0.029976 -0.028960 0.029270 0.043088 0.013199 -0.062656 0.019999 0.042657 10.284360 6.222182 0.312109 0.858984 17.380376 3.358965 7.250522 0.052021 94 O 5.390854 6.028617 8.616386 -0.578674 32.923016 0.47718165E+03 0.11120391E+05 8.050329 6.641061 0.596011 2.227536 0.999253 27.582598 71.096961 0.758311 0.346595 -1.150475 -0.055052 -0.000420 -0.029226 0.062331 0.006038 -0.021738 -0.034757 0.078912 0.022393 -0.061087 0.007808 0.053279 9.390486 7.819311 -3.639384 2.868449 11.825991 -2.836718 8.526157 0.036234 95 O 4.386641 10.522253 10.477928 -0.486377 25.768913 0.38856404E+03 0.86072491E+04 6.835750 5.999345 0.607249 2.263044 0.998971 25.915976 65.260513 0.796027 0.347357 -1.149127 0.001451 -0.021950 -0.013643 0.025885 0.020820 0.000504 -0.029204 0.082735 0.084656 -0.068841 0.028032 0.040808 7.566135 5.337757 -0.102084 1.711526 7.213272 1.543213 10.147375 0.050865 96 O 3.686917 12.132637 9.174488 -0.625343 40.750654 0.60506114E+03 0.15003798E+05 9.421413 7.565160 0.285364 2.093456 0.999499 29.681807 79.627941 0.696363 0.354706 -1.140720 0.052912 -0.040215 -0.024487 0.070828 0.017681 -0.043889 -0.019088 -0.008204 -0.192929 -0.082924 0.017702 0.065221 11.749899 7.364556 -3.052978 -0.019525 18.964318 4.090098 8.920823 0.045777 97 O 5.521298 12.200859 12.956984 -0.512541 27.350256 0.39886477E+03 0.88866904E+04 7.100482 6.052526 0.763365 2.305074 0.999205 26.312361 66.286809 0.798202 0.344413 -1.152446 0.034170 0.000979 0.017872 0.038575 0.007935 -0.031820 0.008848 0.021497 -0.096795 -0.048502 0.007345 0.041156 8.147070 12.754141 0.196721 0.199759 4.795117 -0.468463 6.891952 0.069648 98 O 6.444172 12.651479 11.009026 -0.534663 26.951869 0.41551923E+03 0.93557754E+04 7.021224 6.184564 0.715171 2.275221 0.999480 26.826173 68.006017 0.788060 0.345190 -1.151444 0.036717 0.000769 0.009843 0.038022 -0.010117 0.018151 0.001719 -0.097691 0.108073 -0.071000 0.031868 0.039133 7.859381 9.251770 -0.320491 2.630748 5.102256 -0.627705 9.224118 0.049568 99 O 1.180611 13.035673 10.591349 -0.588007 33.945256 0.51127498E+03 0.12131823E+05 8.229226 6.910461 0.547229 2.203401 0.999395 28.050128 73.145427 0.736960 0.350260 -1.146549 0.000026 -0.011809 0.054230 0.055501 0.014369 0.011652 0.016586 -0.118636 0.011989 -0.064432 0.000056 0.064377 9.243570 8.614271 0.907108 -3.081783 6.316136 -2.689742 12.800301 0.038499 100 O 2.475892 12.184701 12.188243 -0.546786 34.101678 0.46954988E+03 0.10900764E+05 8.342476 6.623261 0.474116 2.203239 0.998553 27.051110 69.640577 0.753074 0.350343 -1.147150 -0.029050 -0.003876 0.008726 0.030579 -0.013203 0.036402 0.027660 -0.008791 -0.109650 -0.066177 0.032003 0.034174 10.397776 18.879917 -0.712139 -1.891805 5.671283 -0.320689 6.642129 0.054068 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 11.995821 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= 447053 The rms potential error without charges in kcal/mol is= 5.27008 The rms potential error with partial charges in kcal/mol is= 0.61476 The RRMSE value at monopole order= 0.11665 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.61488 The RRMSE value at monopole order with cloud penetration is= 0.11667 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.40596 The RRMSE value at dipole order= 0.07703 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.39834 The RRMSE value at dipole order with cloud penetration= 0.07559 ****************************************************** 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.