56 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 9.227500 0.000000 0.000000 }, { 4.611281 8.614437 0.000000 }, { 1.027312 4.033383 9.856219 }] Ce 7.882248 4.343037 9.690043 1.929213 Ce 6.983845 8.304783 0.166176 1.937639 H 3.140921 4.404322 1.310877 0.142343 H 3.019533 5.081078 2.718345 0.130892 H 10.085557 3.945078 1.283280 0.097031 H 9.878861 4.742227 2.620769 0.095907 H 2.219473 2.395360 2.445328 0.097183 H 1.943881 3.172860 3.776903 0.096828 H 8.898467 2.586734 3.649758 0.131058 H 5.192831 9.928535 3.737478 0.145777 H 4.158126 3.459555 6.418370 0.138210 H 5.178479 4.251911 5.525396 0.143543 H 10.124847 10.122796 6.186749 0.100272 H 6.472793 2.307417 5.238580 0.098413 H 11.725172 8.243498 8.545342 0.142373 H 11.846560 7.566742 7.137874 0.130896 H 4.780536 8.702742 8.572939 0.097074 H 4.987232 7.905593 7.235450 0.095914 H 12.646620 10.252460 7.410891 0.097260 H 12.922212 9.474960 6.079316 0.096764 H 5.967626 10.061086 6.206461 0.131003 H 9.673262 2.719285 6.118741 0.145699 H 10.707967 9.188265 3.437849 0.138250 H 9.687614 8.395909 4.330823 0.143594 H 4.741246 2.525024 3.669470 0.100275 H 8.393300 10.340403 4.617639 0.098416 C 11.588175 6.289828 1.209358 0.661489 C 2.564075 4.945206 1.872682 -0.337215 C 10.497618 4.180877 2.128943 -0.154815 C 1.559043 2.922231 2.922369 -0.157961 C 9.558793 2.061182 3.171731 -0.349774 C 8.934296 1.525718 1.903236 0.736122 C 5.916682 3.834665 7.381322 0.712099 C 5.091540 3.528993 6.167036 -0.344479 C 10.161545 10.829950 5.523425 -0.142202 C 3.277918 6.357992 8.646861 0.661430 C 12.302018 7.702614 7.983537 -0.337245 C 4.368475 8.466943 7.727276 -0.154780 C 13.307050 9.725589 6.933850 -0.157972 C 5.307300 10.586638 6.684488 -0.349657 C 5.931797 11.122102 7.952983 0.735816 C 8.949411 8.813155 2.474897 0.712214 C 9.774553 9.118827 3.689183 -0.344524 C 4.704548 1.817870 4.332794 -0.142216 O 12.219097 7.303818 1.687385 -0.655954 O 10.856588 6.414022 0.211909 -0.615489 O 7.714964 1.726449 1.701183 -0.650383 O 0.420261 0.878427 1.094040 -0.702891 O 7.147197 4.118413 7.245307 -0.645699 O 5.418430 3.768572 8.535486 -0.704160 O 2.646996 5.344002 8.168834 -0.655563 O 4.009505 6.233798 9.644310 -0.615466 O 7.151129 10.921371 8.155036 -0.651463 O 14.445832 11.769393 8.762179 -0.701921 O 7.718896 8.529407 2.610912 -0.645917 O 9.447663 8.879248 1.320733 -0.703250 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 Ce 7.882248 4.343037 9.690043 1.929213 187.470391 0.55901306E+04 0.22437806E+06 22.186513 20.738504 1.530458 2.103598 0.997986 98.480212 263.731127 0.528912 0.288512 -1.293762 0.010525 -0.023143 0.021456 0.033267 -0.046371 -0.084620 -0.027661 0.047977 -0.303457 -0.146238 0.025306 0.120932 23.531375 28.459368 -0.591178 0.888988 19.821895 2.058787 22.312860 1.031583 2 Ce 6.983845 8.304783 0.166176 1.937639 186.419678 0.55489975E+04 0.22228618E+06 22.090123 20.649981 1.545608 2.108844 0.997957 98.270595 262.793232 0.530581 0.288175 -1.294315 -0.007100 0.026560 -0.020258 0.034150 -0.044584 -0.083744 -0.027990 0.059665 -0.286831 -0.141184 0.019794 0.121390 23.427668 28.322692 -0.587879 0.889738 19.737211 2.054965 22.223102 1.024442 3 H 3.140921 4.404322 1.310877 0.142343 1.059626 0.83884214E+01 0.83464770E+02 1.735056 1.706238 -0.934189 2.435455 0.998141 3.497796 9.909216 0.472991 1.301459 -0.704835 0.006724 -0.018094 -0.013677 0.023658 -0.000466 -0.004013 -0.000355 0.004481 -0.003467 -0.003788 -0.001527 0.005316 1.738503 1.623998 -0.205150 -0.273823 1.767940 0.221104 1.823571 -0.000020 4 H 3.019533 5.081078 2.718345 0.130892 1.042859 0.79840941E+01 0.77358686E+02 1.623490 1.589951 -0.822790 2.483253 0.999252 3.297532 8.800164 0.532414 1.187335 -0.731523 0.002503 0.004615 0.021516 0.022148 0.003069 -0.000103 0.001395 0.000099 0.020092 -0.006506 -0.000391 0.006897 1.629406 1.470561 0.075363 0.294932 1.495638 0.018387 1.922018 -0.000061 5 H 10.085557 3.945078 1.283280 0.097031 1.155391 0.95213593E+01 0.97622861E+02 1.820868 1.804050 -0.955954 2.412259 0.995997 3.727589 10.661523 0.466041 1.281827 -0.708701 -0.002790 -0.012566 -0.026597 0.029548 0.007323 0.002624 0.004826 -0.001013 0.021576 -0.011052 -0.000062 0.011115 1.814343 1.594509 0.157296 0.219566 1.666621 0.120060 2.181898 -0.000007 6 H 9.878861 4.742227 2.620769 0.095907 1.057045 0.82262273E+01 0.79959685E+02 1.613843 1.596267 -0.571460 2.583857 0.999961 3.302713 8.705641 0.542493 1.161559 -0.738699 -0.009937 0.014774 0.019667 0.026529 0.000945 -0.005894 0.003865 -0.007837 0.000145 -0.008912 0.001933 0.006979 1.606897 1.585703 -0.240002 -0.259594 1.713866 0.167857 1.521121 0.000010 7 H 2.219473 2.395360 2.445328 0.097183 0.994120 0.77861044E+01 0.77067933E+02 1.729339 1.693255 -1.206926 2.286473 0.992702 3.977266 11.741060 0.448123 1.380879 -0.685229 0.016476 -0.013908 -0.019358 0.028976 -0.003463 -0.008788 -0.002400 0.006040 -0.020718 -0.012341 0.001106 0.011235 1.748428 1.843349 -0.303780 -0.216191 1.741495 0.161054 1.660439 -0.000002 8 H 1.943881 3.172860 3.776903 0.096828 1.048259 0.79655709E+01 0.77687825E+02 1.672814 1.621820 -0.645189 2.552382 0.999517 3.478099 9.532608 0.507166 1.238282 -0.718723 0.006077 0.013404 0.023987 0.028142 0.004998 0.004499 0.005050 -0.008112 0.016272 -0.009454 -0.001769 0.011224 1.701130 1.571368 0.083917 0.285986 1.437115 0.064694 2.094908 -0.000017 9 H 8.898467 2.586734 3.649758 0.131058 1.046674 0.80173483E+01 0.78545789E+02 1.696064 1.647526 -0.796127 2.499866 0.999092 3.411402 9.459593 0.492435 1.269595 -0.712193 -0.012293 0.018204 0.006676 0.022958 -0.002044 -0.002393 0.005371 0.000188 -0.012870 -0.007482 0.000489 0.006993 1.719914 1.853153 -0.171893 -0.333318 1.541380 0.154434 1.765209 -0.000030 10 H 5.192831 9.928535 3.737478 0.145777 1.011323 0.77337665E+01 0.75292277E+02 1.678689 1.635103 -0.765700 2.523761 0.999141 3.358609 9.366508 0.485306 1.296375 -0.706568 0.013010 -0.018777 0.013627 0.026600 -0.000298 0.001836 -0.007530 -0.011870 -0.008424 -0.007556 -0.003870 0.011426 1.701146 1.482061 -0.067461 0.066252 1.765730 -0.350448 1.855647 -0.000022 11 H 4.158126 3.459555 6.418370 0.138210 1.019150 0.77504156E+01 0.75985984E+02 1.713742 1.655327 -1.105666 2.356557 0.996198 3.606225 10.308438 0.471220 1.325787 -0.698076 -0.023654 -0.007160 0.005892 0.025407 -0.000257 -0.000146 0.001910 0.011087 -0.010792 -0.005583 -0.001768 0.007351 1.742355 2.227474 0.016810 -0.229520 1.428852 0.089853 1.570740 -0.000064 12 H 5.178479 4.251911 5.525396 0.143543 0.992689 0.75494057E+01 0.72007180E+02 1.571940 1.549224 -0.647701 2.574831 0.999983 3.112589 8.195756 0.538637 1.192194 -0.732026 0.004485 0.012279 -0.017944 0.022201 0.000748 -0.003287 -0.003560 -0.008865 0.001055 -0.006339 -0.000525 0.006863 1.571832 1.324310 0.015738 0.002164 1.731266 -0.276689 1.659919 -0.000001 13 H 10.124847 10.122796 6.186749 0.100272 1.034949 0.81274189E+01 0.79234635E+02 1.628456 1.616007 -0.569943 2.590809 0.999950 3.362282 9.051409 0.521409 1.204939 -0.727583 -0.008574 -0.019328 0.019980 0.029091 0.002162 -0.000129 -0.002863 -0.010816 0.017022 -0.008674 0.001198 0.007476 1.630471 1.433801 -0.049599 0.079554 1.667612 -0.285521 1.790000 -0.000001 14 H 6.472793 2.307417 5.238580 0.098413 1.023051 0.78458372E+01 0.76665304E+02 1.679155 1.635151 -0.824883 2.474114 0.997812 3.573307 9.986499 0.490500 1.277931 -0.709042 0.024923 0.008946 -0.013249 0.029610 0.003048 -0.004952 0.002570 0.007833 -0.004116 -0.007522 -0.000077 0.007599 1.702000 2.213095 0.001621 -0.132598 1.364828 0.048887 1.528078 -0.000014 15 H 11.725172 8.243498 8.545342 0.142373 1.059692 0.83894849E+01 0.83482190E+02 1.735473 1.706619 -0.934595 2.435289 0.998138 3.498561 9.913415 0.472801 1.301874 -0.704744 -0.006709 0.018113 0.013672 0.023664 -0.000493 -0.003998 -0.000365 0.004420 -0.003404 -0.003782 -0.001498 0.005280 1.738933 1.624338 -0.205223 -0.273930 1.768389 0.221211 1.824074 -0.000013 16 H 11.846560 7.566742 7.137874 0.130896 1.043001 0.79858798E+01 0.77383875E+02 1.623969 1.590398 -0.822820 2.483239 0.999252 3.298020 8.803238 0.532180 1.187737 -0.731427 -0.002494 -0.004605 -0.021513 0.022142 0.003064 -0.000089 0.001397 0.000063 0.020098 -0.006499 -0.000401 0.006901 1.629897 1.470952 0.075393 0.295051 1.496073 0.018389 1.922666 -0.000052 17 H 4.780536 8.702742 8.572939 0.097074 1.154384 0.95097411E+01 0.97467898E+02 1.819362 1.802583 -0.955335 2.412569 0.996011 3.725343 10.650969 0.466401 1.281307 -0.708817 0.002842 0.012556 0.026608 0.029559 0.007229 0.002688 0.004804 -0.000902 0.021420 -0.010923 -0.000153 0.011076 1.812837 1.593314 0.157109 0.219367 1.665211 0.119937 2.179987 -0.000011 18 H 4.987232 7.905593 7.235450 0.095914 1.056527 0.82201747E+01 0.79879755E+02 1.612773 1.595235 -0.571440 2.583867 0.999961 3.301300 8.698492 0.542939 1.160913 -0.738861 0.009963 -0.014767 -0.019644 0.026518 0.000930 -0.005834 0.003839 -0.007773 0.000148 -0.008827 0.001902 0.006926 1.605824 1.584708 -0.239788 -0.259354 1.712647 0.167686 1.520116 0.000006 19 H 12.646620 10.252460 7.410891 0.097260 0.993376 0.77785134E+01 0.76972963E+02 1.728449 1.692422 -1.205609 2.287192 0.992719 3.975110 11.732656 0.448242 1.380867 -0.685240 -0.016481 0.013957 0.019376 0.029015 -0.003475 -0.008801 -0.002352 0.005945 -0.020799 -0.012353 0.001126 0.011227 1.747506 1.842352 -0.303491 -0.216052 1.740511 0.160928 1.659655 -0.000003 20 H 12.922212 9.474960 6.079316 0.096764 1.048635 0.79691725E+01 0.77731449E+02 1.673167 1.622146 -0.645293 2.552265 0.999515 3.478779 9.534878 0.507136 1.238220 -0.718735 -0.006066 -0.013388 -0.023969 0.028117 0.004994 0.004495 0.005043 -0.008121 0.016269 -0.009454 -0.001760 0.011214 1.701499 1.571732 0.083970 0.286101 1.437400 0.064706 2.095364 -0.000009 21 H 5.967626 10.061086 6.206461 0.131003 1.046718 0.80178308E+01 0.78551701E+02 1.696092 1.647554 -0.796061 2.499854 0.999091 3.411749 9.460628 0.492440 1.269561 -0.712197 0.012303 -0.018188 -0.006653 0.022945 -0.002041 -0.002388 0.005368 0.000199 -0.012852 -0.007476 0.000492 0.006984 1.719944 1.853188 -0.171901 -0.333295 1.541403 0.154459 1.765241 -0.000033 22 H 9.673262 2.719285 6.118741 0.145699 1.011554 0.77357923E+01 0.75314888E+02 1.678770 1.635180 -0.765303 2.523894 0.999143 3.358622 9.365894 0.485370 1.296157 -0.706617 -0.013009 0.018793 -0.013608 0.026601 -0.000306 0.001826 -0.007536 -0.011868 -0.008439 -0.007551 -0.003879 0.011430 1.701224 1.482123 -0.067488 0.066286 1.765801 -0.350488 1.855748 -0.000011 23 H 10.707967 9.188265 3.437849 0.138250 1.019157 0.77506710E+01 0.75989847E+02 1.713803 1.655396 -1.105856 2.356492 0.996198 3.606415 10.309398 0.471188 1.325854 -0.698060 0.023664 0.007148 -0.005857 0.025404 -0.000263 -0.000139 0.001905 0.011092 -0.010871 -0.005586 -0.001781 0.007367 1.742408 2.227525 0.016797 -0.229487 1.428913 0.089869 1.570786 -0.000068 24 H 9.687614 8.395909 4.330823 0.143594 0.992547 0.75482278E+01 0.71994331E+02 1.571909 1.549202 -0.647717 2.574868 0.999983 3.112417 8.195655 0.538580 1.192346 -0.731991 -0.004463 -0.012282 0.017965 0.022215 0.000738 -0.003290 -0.003574 -0.008886 0.001058 -0.006352 -0.000527 0.006879 1.571799 1.324295 0.015729 0.002177 1.731221 -0.276666 1.659881 -0.000003 25 H 4.741246 2.525024 3.669470 0.100275 1.035068 0.81284969E+01 0.79246388E+02 1.628480 1.616036 -0.569885 2.590844 0.999950 3.362083 9.050428 0.521451 1.204823 -0.727614 0.008571 0.019347 -0.019970 0.029096 0.002158 -0.000127 -0.002875 -0.010831 0.016987 -0.008674 0.001192 0.007482 1.630491 1.433815 -0.049602 0.079566 1.667643 -0.285520 1.790015 -0.000007 26 H 8.393300 10.340403 4.617639 0.098416 1.022878 0.78443307E+01 0.76648063E+02 1.679066 1.635075 -0.824817 2.474149 0.997812 3.573322 9.986870 0.490467 1.278059 -0.709013 -0.024923 -0.008928 0.013274 0.029615 0.003035 -0.004964 0.002561 0.007833 -0.004121 -0.007514 -0.000093 0.007607 1.701904 2.212926 0.001612 -0.132587 1.364771 0.048886 1.528016 -0.000014 27 C 11.588175 6.289828 1.209358 0.661489 20.471014 0.24252146E+03 0.49877482E+04 6.984519 5.572713 0.018304 2.072848 0.999830 21.684384 60.665649 0.620208 0.480192 -1.014560 -0.007865 0.020554 -0.005044 0.022578 -0.012427 -0.073024 0.035278 0.102115 0.037116 -0.075964 -0.033609 0.109573 7.855421 5.160525 0.993769 1.383732 11.521319 -1.590098 6.884420 -0.000152 28 C 2.564075 4.945206 1.872682 -0.337215 29.725902 0.45771838E+03 0.10924523E+05 8.400640 7.088571 -0.169065 1.932064 0.997100 30.603690 89.291168 0.623378 0.411671 -1.064893 -0.085145 -0.043259 0.012396 0.096305 0.029605 -0.009422 0.008148 -0.000109 0.015486 -0.035942 0.008878 0.027065 9.421714 7.204575 1.777027 -0.654746 13.265171 -2.785408 7.795395 -0.000455 29 C 10.497618 4.180877 2.128943 -0.154815 25.109912 0.40234731E+03 0.93335455E+04 7.588936 6.711414 -0.094942 1.963218 0.998987 29.037935 84.563041 0.628930 0.419815 -1.055695 0.101377 -0.014419 0.024567 0.105303 0.040031 -0.023778 -0.007276 -0.021172 -0.025998 -0.043852 -0.008846 0.052699 8.255941 6.816536 1.754900 -0.780546 10.877629 -2.240631 7.073658 -0.000059 30 C 1.559043 2.922231 2.922369 -0.157961 26.784718 0.42551835E+03 0.10031522E+05 8.010925 6.968670 -0.292875 1.898787 0.998045 29.586080 87.462316 0.607078 0.427969 -1.048398 -0.098871 0.011576 -0.025729 0.102817 0.039188 -0.019946 -0.015536 -0.024168 -0.061120 -0.036057 -0.022680 0.058737 8.808416 8.271300 1.820001 -0.325012 10.331604 -1.971608 7.822343 -0.000050 31 C 9.558793 2.061182 3.171731 -0.349774 29.604160 0.46616429E+03 0.11168513E+05 8.314330 7.114588 -0.110341 1.951007 0.996981 30.638662 89.339422 0.627853 0.407185 -1.068633 0.074642 0.051577 -0.021102 0.093150 0.008808 -0.012546 -0.008044 -0.002811 -0.117073 -0.042256 0.010897 0.031359 9.140076 9.356714 2.565068 0.273999 8.223388 0.600766 9.840127 -0.000469 32 C 8.934296 1.525718 1.903236 0.736122 19.718299 0.22253937E+03 0.45065781E+04 6.943960 5.458273 -0.256095 2.000128 0.999291 21.086355 59.703975 0.602464 0.502036 -0.997301 -0.015565 -0.018596 -0.032062 0.040200 0.033785 -0.033161 -0.063890 -0.101879 -0.089875 -0.071069 -0.040642 0.111711 7.759354 9.771848 0.394063 0.725991 5.689200 2.577969 7.817015 -0.000053 33 C 5.916682 3.834665 7.381322 0.712099 20.152453 0.23019626E+03 0.46910611E+04 7.002714 5.507936 -0.126889 2.036281 0.999714 21.280900 60.018811 0.608166 0.494209 -1.003396 0.016245 -0.008328 0.032098 0.036926 -0.044929 -0.017258 -0.010856 -0.147945 -0.163190 -0.076652 -0.037297 0.113949 7.867401 8.730768 0.653611 0.712607 4.427508 1.486917 10.443929 0.000312 34 C 5.091540 3.528993 6.167036 -0.344479 29.650647 0.45799300E+03 0.10918277E+05 8.352121 7.075710 -0.128818 1.948446 0.997040 30.358325 88.142076 0.626756 0.409933 -1.067430 0.025874 -0.081180 -0.043643 0.095731 -0.004681 -0.017798 0.014579 -0.031807 -0.008894 -0.027970 -0.000982 0.028952 9.288347 7.866067 -0.165868 1.262783 8.541358 3.046137 11.457615 -0.000370 35 C 10.161545 10.829950 5.523425 -0.142202 26.616289 0.40033565E+03 0.92469088E+04 7.876014 6.674034 0.073971 2.026387 0.998966 28.336838 81.524545 0.635550 0.417238 -1.060562 -0.079367 0.067898 -0.020050 0.106354 0.001985 -0.009430 0.036730 -0.053652 0.021127 -0.036009 -0.017014 0.053023 8.889006 7.481993 0.020036 1.653330 8.066947 3.311866 11.118079 -0.000016 36 C 3.277918 6.357992 8.646861 0.661430 20.475830 0.24259015E+03 0.49894043E+04 6.985351 5.573393 0.020682 2.073496 0.999826 21.684774 60.663861 0.620202 0.480173 -1.014593 0.007931 -0.020518 0.004983 0.022555 -0.012392 -0.072995 0.035499 0.102424 0.037334 -0.076263 -0.033414 0.109677 7.856283 5.161079 0.993691 1.384125 11.522290 -1.590208 6.885478 -0.000052 37 C 12.302018 7.702614 7.983537 -0.337245 29.727339 0.45776064E+03 0.10925929E+05 8.401226 7.089181 -0.169064 1.932080 0.997097 30.605397 89.301664 0.623306 0.411704 -1.064858 0.085186 0.043289 -0.012404 0.096356 0.029553 -0.009351 0.008142 -0.000339 0.015595 -0.035880 0.008890 0.026990 9.422202 7.204908 1.776770 -0.654866 13.265306 -2.785091 7.796391 -0.000535 38 C 4.368475 8.466943 7.727276 -0.154780 25.103990 0.40222874E+03 0.93293332E+04 7.585457 6.708755 -0.094530 1.963359 0.998990 29.028370 84.505649 0.629342 0.419606 -1.055914 -0.101311 0.014417 -0.024520 0.105229 0.039908 -0.023618 -0.007373 -0.020873 -0.026419 -0.043531 -0.009068 0.052599 8.251839 6.814157 1.754254 -0.780308 10.870936 -2.239027 7.070423 -0.000037 39 C 13.307050 9.725589 6.933850 -0.157972 26.784952 0.42552563E+03 0.10031610E+05 8.010836 6.968734 -0.292479 1.898923 0.998047 29.584467 87.453589 0.607083 0.427970 -1.048411 0.098860 -0.011546 0.025767 0.102813 0.039124 -0.019930 -0.015529 -0.024293 -0.061201 -0.036042 -0.022654 0.058696 8.808230 8.272188 1.821009 -0.325010 10.330229 -1.971077 7.822274 -0.000030 40 C 5.307300 10.586638 6.684488 -0.349657 29.601743 0.46609286E+03 0.11166194E+05 8.313342 7.113576 -0.109951 1.951135 0.996985 30.635959 89.324405 0.627970 0.407132 -1.068686 -0.074586 -0.051548 0.021170 0.093104 0.008736 -0.012566 -0.008061 -0.002639 -0.117300 -0.042337 0.011009 0.031328 9.139154 9.357235 2.565062 0.275523 8.221699 0.600814 9.838529 -0.000490 41 C 5.931797 11.122102 7.952983 0.735816 19.717866 0.22251256E+03 0.45058662E+04 6.943039 5.457226 -0.253574 2.000852 0.999296 21.088234 59.706736 0.602645 0.501904 -0.997374 0.015566 0.018557 0.032042 0.040167 0.033615 -0.033250 -0.063838 -0.101551 -0.089100 -0.071007 -0.040451 0.111457 7.758480 9.770565 0.393167 0.724668 5.688327 2.577774 7.816547 0.000143 42 C 8.949411 8.813155 2.474897 0.712214 20.144610 0.23008605E+03 0.46885119E+04 7.002076 5.507373 -0.121214 2.038264 0.999720 21.278914 60.022062 0.608039 0.494345 -1.003272 -0.016327 0.008324 -0.032091 0.036955 -0.044702 -0.017290 -0.010533 -0.148014 -0.162938 -0.076520 -0.037279 0.113799 7.866671 8.730121 0.653314 0.711966 4.427313 1.486901 10.442580 0.000158 43 C 9.774553 9.118827 3.689183 -0.344524 29.653006 0.45803658E+03 0.10919634E+05 8.352713 7.076098 -0.129196 1.948330 0.997035 30.359683 88.148824 0.626728 0.409939 -1.067421 -0.025835 0.081170 0.043743 0.095758 -0.004741 -0.017702 0.014585 -0.031795 -0.009074 -0.027869 -0.001087 0.028956 9.289133 7.866589 -0.165800 1.263412 8.541920 3.046825 11.458890 -0.000383 44 C 4.704548 1.817870 4.332794 -0.142216 26.616485 0.40033991E+03 0.92470520E+04 7.876139 6.674134 0.074476 2.026547 0.998967 28.337120 81.526140 0.635535 0.417246 -1.060555 0.079370 -0.067884 0.020082 0.106354 0.001926 -0.009474 0.036723 -0.053737 0.021028 -0.036030 -0.017017 0.053047 8.889178 7.481832 0.020109 1.653498 8.067258 3.312153 11.118442 -0.000008 45 O 12.219097 7.303818 1.687385 -0.655954 35.066091 0.57398666E+03 0.13987849E+05 8.386953 7.328105 0.557906 2.197302 0.998041 29.038416 76.172666 0.716381 0.350843 -1.148673 0.008124 -0.027426 0.034680 0.044955 0.051387 -0.042545 0.064340 -0.022854 -0.111295 -0.110631 0.031362 0.079269 9.121467 7.523846 3.414131 0.939519 13.144899 1.694759 6.695656 -0.005079 46 O 10.856588 6.414022 0.211909 -0.615489 32.049503 0.56576247E+03 0.13759554E+05 7.916548 7.366054 0.454300 2.190365 0.994306 28.212932 74.315998 0.700276 0.359639 -1.139777 0.009139 -0.049391 0.012004 0.051644 -0.045072 -0.003741 0.004384 0.081466 0.171307 -0.089345 0.031160 0.058184 8.140217 6.923607 -0.833430 2.186337 7.579369 -1.039703 9.917674 -0.003531 47 O 7.714964 1.726449 1.701183 -0.650383 32.897900 0.50112955E+03 0.11811780E+05 8.001240 6.807619 0.728530 2.270520 0.998229 28.109886 72.656344 0.749323 0.346794 -1.151337 0.014597 0.006204 0.065095 0.066999 0.013484 -0.004322 -0.046277 0.049567 -0.172181 -0.082298 0.022519 0.059779 8.748873 14.325545 0.572848 0.973946 5.901001 0.751224 6.020073 -0.004822 48 O 0.420261 0.878427 1.094040 -0.702891 46.016533 0.75977758E+03 0.19935559E+05 10.226984 8.636525 0.040816 2.022506 0.994800 30.680611 84.550323 0.634076 0.368148 -1.130635 -0.027469 0.037401 0.040466 0.061570 0.004534 -0.058777 -0.027140 -0.092721 -0.008576 -0.087413 0.018478 0.068935 11.153561 12.447405 -1.809742 -4.032524 9.540183 4.041179 11.473093 -0.003351 49 O 7.147197 4.118413 7.245307 -0.645699 30.919366 0.50127290E+03 0.11816280E+05 7.641923 6.809447 0.689988 2.254822 0.997627 28.244577 73.013513 0.749064 0.346881 -1.151238 -0.009994 -0.039511 -0.061106 0.073450 -0.008336 -0.011039 -0.005530 0.047992 -0.260900 -0.088100 0.018575 0.069525 8.057254 12.238315 0.657499 0.175064 5.591672 0.213452 6.341774 -0.004610 50 O 5.418430 3.768572 8.535486 -0.704160 46.142241 0.73867690E+03 0.19240302E+05 10.260333 8.492221 0.110650 2.046499 0.995693 30.515037 83.706539 0.642287 0.366117 -1.132530 0.010716 -0.016599 -0.050240 0.053985 -0.030037 -0.030169 -0.008907 -0.125557 0.045939 -0.086895 0.024855 0.062040 11.448285 11.173680 -1.324591 -3.622207 6.614849 1.528269 16.556327 -0.004133 51 O 2.646996 5.344002 8.168834 -0.655563 35.038979 0.57342017E+03 0.13970324E+05 8.382328 7.324281 0.563075 2.199162 0.998059 29.026513 76.126485 0.716612 0.350823 -1.148711 -0.008250 0.027651 -0.034979 0.045345 0.051124 -0.042783 0.064470 -0.021920 -0.112033 -0.110841 0.031923 0.078918 9.116232 7.519008 3.411657 0.938455 13.137607 1.693973 6.692080 -0.005964 52 O 4.009505 6.233798 9.644310 -0.615466 32.012942 0.56489409E+03 0.13732351E+05 7.908476 7.358653 0.457468 2.191545 0.994302 28.200020 74.251256 0.700918 0.359469 -1.139979 -0.009000 0.049722 -0.012103 0.051959 -0.044956 -0.004239 0.004457 0.082654 0.170639 -0.089544 0.031366 0.058177 8.131768 6.917199 -0.832799 2.184237 7.570166 -1.038485 9.907938 -0.004249 53 O 7.151129 10.921371 8.155036 -0.651463 33.048337 0.50395394E+03 0.11896865E+05 8.031567 6.832042 0.736106 2.272736 0.998193 28.154711 72.865120 0.747004 0.347329 -1.150718 -0.014598 -0.006405 -0.065637 0.067545 0.013299 -0.004838 -0.045985 0.050974 -0.172584 -0.082283 0.021938 0.060344 8.783118 14.383807 0.576981 0.978368 5.922886 0.756152 6.042660 -0.004682 54 O 14.445832 11.769393 8.762179 -0.701921 45.923329 0.75766687E+03 0.19865098E+05 10.211264 8.622613 0.048774 2.025641 0.994786 30.643210 84.397779 0.634838 0.367986 -1.130831 0.027381 -0.037146 -0.040369 0.061312 0.003752 -0.058128 -0.027087 -0.093736 -0.009082 -0.087238 0.018674 0.068564 11.136716 12.429601 -1.810016 -4.029297 9.524707 4.034237 11.455840 -0.003773 55 O 7.718896 8.529407 2.610912 -0.645917 30.965998 0.50222123E+03 0.11845085E+05 7.653213 6.818916 0.697106 2.257478 0.997598 28.250962 73.067148 0.747991 0.347190 -1.150899 0.010044 0.039217 0.061233 0.073405 -0.008171 -0.011258 -0.004401 0.048038 -0.261442 -0.088193 0.018557 0.069636 8.069532 12.258098 0.658205 0.175327 5.599036 0.213993 6.351463 -0.004964 56 O 9.447663 8.879248 1.320733 -0.703250 46.157276 0.73890516E+03 0.19249819E+05 10.268151 8.497960 0.094785 2.042043 0.995507 30.507615 83.723574 0.641499 0.366498 -1.132112 -0.010238 0.016003 0.049988 0.053476 -0.029580 -0.030880 -0.008448 -0.125325 0.047049 -0.087088 0.025578 0.061510 11.457469 11.184004 -1.326735 -3.628357 6.619498 1.530203 16.568905 -0.003886 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 1.999993 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= 12606 The rms potential error without charges in kcal/mol is= 8.86978 The rms potential error with partial charges in kcal/mol is= 1.48705 The RRMSE value at monopole order= 0.16765 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.50085 The RRMSE value at monopole order with cloud penetration is= 0.16921 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.35094 The RRMSE value at dipole order= 0.03957 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.33260 The RRMSE value at dipole order with cloud penetration= 0.03750 ****************************************************** 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.