112 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 11.812000 0.000000 0.000000 }, { -1.815064 12.310917 0.000000 }, { -3.931814 -6.706244 9.816701 }] Ce 0.776698 3.482341 9.720006 1.951701 Ce 7.180023 7.732360 2.317134 1.949141 Ce 5.288424 2.122332 0.096695 1.951284 Ce -1.114901 -2.127687 7.499567 1.948081 H 2.996101 5.460241 2.012424 0.124973 H -0.492614 3.972070 3.379890 0.126910 H 0.696454 7.745716 4.393955 0.119215 H 2.800595 8.533600 3.878579 0.143530 H 3.893709 7.381082 3.761760 0.143775 H 2.159122 2.752445 2.188143 0.152121 H 0.622320 2.775208 1.738538 0.150158 H -1.613443 5.229157 5.286293 0.144456 H -1.189916 6.747144 5.592575 0.148375 H 2.685916 0.501271 4.735577 0.114267 H -0.981499 11.120203 1.595214 0.122821 H -1.204587 1.218666 4.116143 0.119994 H -0.042185 2.455081 5.809524 0.152650 H 1.543480 2.314302 5.948921 0.158859 H 3.755812 -1.333926 3.390689 0.150609 H 1.252002 10.532008 2.018314 0.163885 H 10.543529 -0.159867 0.819695 0.152676 H 9.753356 0.823306 1.793511 0.147884 H 3.069021 0.144432 7.804277 0.124919 H 6.557736 1.632603 6.436811 0.126889 H 5.368668 -2.141043 5.422746 0.119198 H 3.264527 -2.928927 5.938122 0.143495 H 2.171413 -1.776409 6.054941 0.143851 H 3.906000 2.852228 7.628558 0.152089 H 5.442802 2.829465 8.078163 0.150107 H 7.678565 0.375516 4.530408 0.144449 H 7.255038 -1.142471 4.224126 0.148387 H 3.379206 5.103402 5.081124 0.114276 H 7.046621 -5.515530 8.221487 0.122790 H 7.269709 4.386007 5.700558 0.120047 H 6.107307 3.149592 4.007177 0.152656 H 4.521642 3.290371 3.867780 0.158847 H 2.309310 6.938599 6.426012 0.150620 H 4.813120 -4.927335 7.798387 0.163890 H -4.478407 5.764540 8.997006 0.152650 H -3.688234 4.781367 8.023190 0.147876 C 2.014521 6.752410 3.227731 0.189596 C 2.201338 5.579552 2.518965 -0.248813 C 1.249945 4.577683 2.536636 0.191999 C 0.126844 4.688287 3.319027 -0.250286 C -0.092577 5.906035 4.039572 0.181758 C 0.854377 6.920597 3.949259 -0.255358 C 3.120026 7.793982 3.303320 -0.403662 C 3.614330 8.394723 2.020277 0.713332 C 1.462249 3.299323 1.744428 -0.396909 C 1.880265 3.578183 0.328859 0.695916 C -1.351349 6.088982 4.871047 -0.386265 C -2.454006 6.580376 3.957112 0.667374 C 0.736897 0.974785 4.601088 0.178843 C 1.904339 0.377467 4.210383 -0.241607 C 1.974343 -0.412028 3.053976 0.180145 C 0.818337 -0.603486 2.341283 -0.237800 C -0.369406 0.023320 2.667198 0.172393 C -0.393633 0.805448 3.845202 -0.245599 C 0.699752 1.802551 5.876277 -0.417058 C 0.517319 0.987240 7.132815 0.745140 C 3.259621 -1.002127 2.600444 -0.400834 C 4.140753 -0.027670 1.842595 0.713630 C 10.217868 -0.050698 1.748354 -0.406805 C 9.179760 -1.141213 2.007515 0.723710 C 4.050601 -1.147737 6.588970 0.189539 C 3.863784 0.025121 7.297736 -0.248843 C 4.815177 1.026990 7.280065 0.192043 C 5.938278 0.916386 6.497674 -0.250332 C 6.157699 -0.301362 5.777129 0.181734 C 5.210745 -1.315924 5.867442 -0.255304 C 2.945096 -2.189309 6.513381 -0.403690 C 2.450792 -2.790050 7.796424 0.712755 C 4.602873 2.305350 8.072273 -0.396461 C 4.184857 2.026490 9.487842 0.695695 C 7.416471 -0.484309 4.945654 -0.386430 C 8.519128 -0.975703 5.859589 0.667465 C 5.328225 4.629888 5.215613 0.178901 C 4.160783 5.227206 5.606318 -0.241578 C 4.090779 6.016701 6.762725 0.180120 C 5.246785 6.208159 7.475418 -0.237899 C 6.434528 5.581353 7.149503 0.172301 C 6.458755 4.799225 5.971499 -0.245479 C 5.365370 3.802122 3.940424 -0.416863 C 5.547803 4.617433 2.683886 0.745467 C 2.805501 6.606800 7.216257 -0.400843 C 1.924369 5.632343 7.974106 0.713628 C -4.152746 5.655371 8.068347 -0.406875 C -3.114638 6.745886 7.809186 0.723288 O 2.854578 8.696749 1.102416 -0.583990 O 4.864862 8.683521 1.952542 -0.749061 O -2.893442 -2.732194 9.288562 -0.590400 O 3.097307 3.416270 -0.010798 -0.714886 O -2.472977 7.811728 3.623344 -0.632678 O 8.468161 5.792180 3.501617 -0.647319 O 0.462643 1.557911 8.261736 -0.677091 O 0.417522 -0.284096 7.060171 -0.667598 O 3.910518 1.206823 1.891678 -0.604943 O 5.088408 -0.481140 1.115177 -0.724760 O 8.091169 -0.935262 1.408697 -0.680599 O 7.662164 10.166754 2.691739 -0.625729 O 3.210544 -3.092076 8.714285 -0.584167 O 1.200260 -3.078848 7.864159 -0.748206 O 8.958564 8.336867 0.528139 -0.590745 O 6.899629 8.894647 0.010798 -0.715673 O 8.538099 -2.207055 6.193357 -0.633265 O -2.403039 -0.187507 6.315084 -0.646962 O 5.602479 4.046762 1.554965 -0.677220 O 5.647600 5.888769 2.756530 -0.668804 O 2.154604 4.397850 7.925023 -0.604811 O 0.976714 6.085813 8.701524 -0.724668 O -0.210983 -5.770982 8.408004 -0.680788 O -1.597042 -4.562081 7.124962 -0.625217 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 0.776698 3.482341 9.720006 1.951701 226.285937 0.62955812E+04 0.25975250E+06 24.998874 21.967713 1.347833 2.048438 0.999056 98.673537 266.030812 0.516437 0.287452 -1.297753 0.033772 -0.013801 0.027327 0.045583 -0.054688 0.077267 0.035424 0.025640 -0.217907 -0.130947 0.027044 0.103902 27.784643 24.287296 -1.477008 -4.284464 30.069837 0.682742 28.996794 1.020576 2 Ce 7.180023 7.732360 2.317134 1.949141 196.790275 0.60632009E+04 0.24727724E+06 22.620410 21.402519 1.587219 2.124220 0.998210 98.389127 261.834784 0.530109 0.283308 -1.305349 -0.010803 0.008505 0.028844 0.031953 -0.018551 -0.047846 0.160010 0.000210 0.332695 -0.153571 -0.063829 0.217400 23.402685 24.125368 0.576680 2.571510 24.297464 -6.477747 21.785223 1.038652 3 Ce 5.288424 2.122332 0.096695 1.951284 226.412262 0.62996682E+04 0.25994094E+06 24.994130 21.962910 1.352009 2.049357 0.999057 98.765407 266.213818 0.516959 0.287140 -1.298217 -0.034237 0.014706 -0.027962 0.046586 -0.051090 0.075949 0.036936 0.031406 -0.228576 -0.131349 0.028206 0.103143 27.779938 24.280610 -1.470660 -4.282012 30.066740 0.696591 28.992464 1.020810 4 Ce -1.114901 -2.127687 7.499567 1.948081 195.383669 0.60146321E+04 0.24510645E+06 22.722990 21.504660 1.486883 2.099391 0.998056 96.948703 258.944759 0.521282 0.288328 -1.298025 0.015967 -0.004550 -0.030726 0.034924 -0.025108 -0.067712 0.176172 -0.023674 0.421672 -0.163518 -0.094751 0.258269 23.505230 24.231060 0.571344 2.590964 24.393952 -6.501390 21.890679 1.029235 5 H 2.996101 5.460241 2.012424 0.124973 0.973294 0.73689675E+01 0.71885483E+02 1.705008 1.653349 -1.201054 2.315570 0.994331 3.702984 10.824371 0.451355 1.391085 -0.684506 0.030136 -0.003750 -0.016685 0.034650 0.004629 -0.009150 0.004896 -0.001297 -0.020984 -0.014762 0.005708 0.009054 1.711258 1.968925 -0.057322 -0.324213 1.527011 0.135240 1.637839 0.000002 6 H -0.492614 3.972070 3.379890 0.126910 1.100596 0.83687246E+01 0.83256217E+02 1.770741 1.700221 -1.109360 2.355573 0.996846 3.575137 10.142016 0.475298 1.295338 -0.705359 -0.022016 -0.022776 0.000355 0.031680 0.006362 -0.008291 0.004834 0.001420 -0.012901 -0.013607 0.003956 0.009651 1.785083 1.818286 0.352152 -0.126458 2.089466 -0.009085 1.447498 -0.000007 7 H 0.696454 7.745716 4.393955 0.119215 0.993461 0.72742012E+01 0.70226565E+02 1.682572 1.605201 -1.043196 2.378362 0.997630 3.592445 10.204997 0.477623 1.328326 -0.697433 -0.012766 0.028509 0.008250 0.032308 0.000183 -0.010844 0.004841 -0.005798 -0.019607 -0.015229 0.004863 0.010366 1.713529 1.508303 -0.055313 -0.087176 2.076730 0.368032 1.555554 -0.000015 8 H 2.800595 8.533600 3.878579 0.143530 0.918091 0.67120428E+01 0.63974842E+02 1.649582 1.577903 -1.017842 2.395321 0.996617 3.628709 10.489437 0.461970 1.391033 -0.684421 -0.011370 0.010786 0.011640 0.019522 -0.000396 -0.001687 0.003634 0.002051 -0.005569 -0.004893 0.001070 0.003822 1.694040 1.457074 -0.172409 -0.159917 2.000824 0.333655 1.624222 0.000044 9 H 3.893709 7.381082 3.761760 0.143775 1.119879 0.89661278E+01 0.91903286E+02 1.872233 1.815335 -1.427884 2.191823 0.994809 3.993564 11.983520 0.433551 1.378288 -0.685786 0.018251 -0.012972 0.006724 0.023379 0.001075 0.004331 0.000846 0.003222 -0.001351 -0.003786 -0.001659 0.005446 1.899403 2.049804 -0.318249 0.253219 1.876389 -0.244416 1.772015 -0.000030 10 H 2.159122 2.752445 2.188143 0.152121 0.945766 0.72624397E+01 0.71035266E+02 1.714948 1.668076 -1.348253 2.245161 0.993514 3.844505 11.487173 0.435847 1.436748 -0.674734 0.020267 -0.010467 0.009891 0.024862 -0.001278 0.004165 -0.000279 0.009594 0.005823 -0.005946 -0.001313 0.007260 1.738445 1.769405 -0.336883 0.193323 1.846096 -0.188133 1.599833 -0.000093 11 H 0.622320 2.775208 1.738538 0.150158 1.066830 0.83620812E+01 0.83681268E+02 1.785971 1.735464 -1.111962 2.357827 0.996502 3.621169 10.509715 0.453152 1.350667 -0.693787 -0.021734 -0.006741 -0.000775 0.022769 0.002775 0.002931 0.006575 0.014156 -0.009131 -0.010998 0.000415 0.010583 1.804978 1.957316 0.419623 -0.038528 1.892120 0.023784 1.565499 -0.000134 12 H -1.613443 5.229157 5.286293 0.144456 1.020027 0.78264479E+01 0.76329976E+02 1.679198 1.637645 -0.796651 2.504115 0.999160 3.373332 9.379002 0.488730 1.285009 -0.708977 -0.007157 -0.019563 0.006408 0.021794 0.002430 -0.002484 -0.004165 -0.006974 -0.002961 -0.004692 -0.002733 0.007426 1.692293 1.597534 0.127394 -0.162170 1.900490 -0.251910 1.578853 -0.000110 13 H -1.189916 6.747144 5.592575 0.148375 0.966057 0.73711886E+01 0.72118299E+02 1.721810 1.668066 -1.269536 2.286649 0.993512 3.736692 11.041485 0.442260 1.415533 -0.679586 0.006794 0.018157 0.016705 0.025591 0.005151 0.003505 0.004113 -0.003227 0.005716 -0.006378 -0.002339 0.008717 1.743200 1.570532 0.054087 -0.005049 1.701755 0.386878 1.957312 -0.000038 14 H 2.685916 0.501271 4.735577 0.114267 1.009522 0.76603009E+01 0.75472611E+02 1.741165 1.679157 -1.255357 2.275285 0.994370 3.857859 11.341636 0.450396 1.380282 -0.685684 0.024408 0.004838 0.015830 0.029492 -0.000672 -0.002240 0.010481 0.013239 -0.004478 -0.014427 0.005045 0.009382 1.765845 2.005886 -0.002365 0.415254 1.465126 0.056218 1.826523 -0.000012 15 H -0.981499 11.120203 1.595214 0.122821 1.014643 0.76092872E+01 0.73607900E+02 1.654138 1.603431 -0.862378 2.467485 0.999276 3.397378 9.372386 0.499733 1.267032 -0.712290 -0.002729 -0.027052 -0.019646 0.033544 -0.003100 0.002842 0.012378 0.009267 -0.007064 -0.016102 0.006615 0.009487 1.661142 1.498890 0.014431 0.084529 1.606219 0.367467 1.878317 -0.000064 16 H -1.204587 1.218666 4.116143 0.119994 1.112722 0.85380973E+01 0.85228649E+02 1.774970 1.710958 -1.053606 2.373414 0.997657 3.569712 10.089846 0.477235 1.285728 -0.707826 -0.028781 0.009274 0.013074 0.032944 -0.006076 0.004447 0.010435 0.014606 -0.002279 -0.017018 0.007038 0.009980 1.787599 2.168644 -0.195381 -0.171015 1.606794 0.122044 1.587359 0.000012 17 H -0.042185 2.455081 5.809524 0.152650 1.069490 0.83826041E+01 0.83603044E+02 1.765884 1.720958 -1.008700 2.408335 0.997564 3.512423 10.044773 0.463522 1.324930 -0.699925 -0.020936 0.010421 -0.007982 0.024711 -0.007875 0.001011 0.001075 0.007686 -0.015129 -0.007210 -0.004079 0.011289 1.778609 1.845251 -0.375685 0.058234 1.931031 -0.040177 1.559546 -0.000066 18 H 1.543480 2.314302 5.948921 0.158859 0.912046 0.69084262E+01 0.66233023E+02 1.636915 1.600561 -1.028714 2.406387 0.996522 3.517391 10.152277 0.459424 1.390582 -0.685407 0.025925 0.010513 -0.004193 0.028288 0.007828 -0.000691 -0.000856 0.014962 -0.010214 -0.009172 -0.003417 0.012589 1.653612 1.851096 0.329918 0.104858 1.656787 0.080861 1.452952 0.000038 19 H 3.755812 -1.333926 3.390689 0.150609 0.897244 0.66286495E+01 0.62983962E+02 1.622176 1.567594 -1.008329 2.401368 0.996852 3.601790 10.396071 0.463690 1.390188 -0.684512 0.003154 -0.006304 0.019398 0.020639 -0.001358 -0.002031 -0.003914 0.002577 0.003936 -0.005411 0.001196 0.004215 1.653670 1.563481 -0.205017 0.306482 1.514605 -0.235267 1.882923 -0.000005 20 H 1.252002 10.532008 2.018314 0.163885 0.995102 0.76785988E+01 0.75017665E+02 1.692072 1.654137 -1.036594 2.403162 0.997836 3.417514 9.714060 0.469172 1.336264 -0.697532 -0.012852 -0.019865 -0.015155 0.028098 0.007504 0.001711 0.003652 -0.001633 0.002926 -0.008201 -0.000748 0.008949 1.703366 1.527608 -0.031981 0.033215 1.945368 0.305903 1.637121 -0.000077 21 H 10.543529 -0.159867 0.819695 0.152676 0.913085 0.68438957E+01 0.65127832E+02 1.606268 1.566272 -0.887301 2.463156 0.998693 3.450084 9.757235 0.478829 1.344194 -0.694777 0.010967 -0.004980 -0.018338 0.021940 -0.001428 -0.001298 0.003553 0.001965 0.009300 -0.004399 -0.000964 0.005363 1.626775 1.459080 0.027071 -0.140881 1.328760 0.078740 2.092486 -0.000033 22 H 9.753356 0.823306 1.793511 0.147884 1.072910 0.84260610E+01 0.82962235E+02 1.678196 1.652812 -0.947461 2.428915 0.998889 3.308937 8.977256 0.511678 1.215776 -0.725329 -0.010756 0.021306 0.005283 0.024445 -0.005322 0.000297 0.001897 -0.009275 -0.013345 -0.005789 -0.003680 0.009469 1.678537 1.649977 -0.209076 0.038312 1.902972 0.044839 1.482661 -0.000314 23 H 3.069021 0.144432 7.804277 0.124919 0.973929 0.73752617E+01 0.71963076E+02 1.705786 1.654075 -1.201739 2.315175 0.994320 3.704535 10.830533 0.451242 1.391119 -0.684493 -0.030082 0.003785 0.016695 0.034612 0.004586 -0.009134 0.004935 -0.001383 -0.021007 -0.014765 0.005782 0.008983 1.712042 1.969810 -0.057419 -0.324452 1.527702 0.135368 1.638615 -0.000013 24 H 6.557736 1.632603 6.436811 0.126889 1.101304 0.83755556E+01 0.83341748E+02 1.771524 1.700930 -1.110040 2.355229 0.996837 3.576291 10.146588 0.475189 1.295361 -0.705351 0.021996 0.022781 -0.000357 0.031669 0.006380 -0.008303 0.004840 0.001356 -0.012805 -0.013623 0.003980 0.009643 1.785888 1.819077 0.352391 -0.126562 2.090517 -0.009082 1.448068 -0.000010 25 H 5.368668 -2.141043 5.422746 0.119198 0.993553 0.72750552E+01 0.70238361E+02 1.682827 1.605409 -1.043271 2.378319 0.997629 3.592875 10.207184 0.477531 1.328515 -0.697393 0.012759 -0.028510 -0.008250 0.032306 0.000198 -0.010843 0.004835 -0.005819 -0.019552 -0.015223 0.004874 0.010349 1.713809 1.508461 -0.055350 -0.087211 2.077172 0.368175 1.555795 -0.000014 26 H 3.264527 -2.928927 5.938122 0.143495 0.918198 0.67131194E+01 0.63986616E+02 1.649565 1.577925 -1.017965 2.395239 0.996617 3.628781 10.489206 0.462021 1.390848 -0.684455 0.011370 -0.010782 -0.011632 0.019516 -0.000409 -0.001680 0.003634 0.002087 -0.005597 -0.004898 0.001071 0.003828 1.693999 1.456976 -0.172221 -0.159854 2.000714 0.333631 1.624308 0.000043 27 H 2.171413 -1.776409 6.054941 0.143851 1.116746 0.89322965E+01 0.91449546E+02 1.867337 1.810850 -1.422790 2.194233 0.994899 3.983215 11.936748 0.434565 1.376680 -0.686139 -0.018353 0.012901 -0.006775 0.023435 0.001216 0.004455 0.000842 0.003695 -0.001755 -0.003882 -0.001854 0.005736 1.894301 2.044033 -0.316950 0.252151 1.871467 -0.243308 1.767405 -0.000033 28 H 3.906000 2.852228 7.628558 0.152089 0.945823 0.72628085E+01 0.71039172E+02 1.714966 1.668077 -1.348094 2.245221 0.993515 3.844450 11.486714 0.435867 1.436675 -0.674748 -0.020284 0.010456 -0.009858 0.024858 -0.001278 0.004145 -0.000276 0.009618 0.005831 -0.005959 -0.001289 0.007248 1.738478 1.769388 -0.336897 0.193366 1.846127 -0.188205 1.599918 -0.000111 29 H 5.442802 2.829465 8.078163 0.150107 1.066623 0.83599409E+01 0.83654282E+02 1.785723 1.735226 -1.111714 2.357932 0.996503 3.621024 10.508857 0.453191 1.350642 -0.693792 0.021744 0.006727 0.000815 0.022776 0.002768 0.002948 0.006559 0.014158 -0.009084 -0.010980 0.000398 0.010582 1.804733 1.957065 0.419555 -0.038589 1.891834 0.023728 1.565299 -0.000184 30 H 7.678565 0.375516 4.530408 0.144449 1.020442 0.78307267E+01 0.76383287E+02 1.679725 1.638148 -0.797490 2.503684 0.999155 3.374249 9.382722 0.488624 1.285095 -0.708955 0.007119 0.019561 -0.006428 0.021786 0.002401 -0.002504 -0.004194 -0.007032 -0.002990 -0.004735 -0.002723 0.007458 1.692824 1.598049 0.127476 -0.162279 1.901093 -0.252009 1.579330 -0.000161 31 H 7.255038 -1.142471 4.224126 0.148387 0.965702 0.73680877E+01 0.72082738E+02 1.721633 1.667916 -1.269087 2.286910 0.993511 3.736546 11.041835 0.442186 1.415875 -0.679523 -0.006800 -0.018149 -0.016727 0.025601 0.005168 0.003512 0.004148 -0.003121 0.005828 -0.006391 -0.002361 0.008752 1.743014 1.570364 0.054033 -0.005127 1.701649 0.386818 1.957029 -0.000053 32 H 3.379206 5.103402 5.081124 0.114276 1.009374 0.76590130E+01 0.75457029E+02 1.741041 1.679057 -1.255046 2.275444 0.994374 3.857539 11.340615 0.450391 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0.83494753E+02 1.764857 1.719985 -1.007515 2.408923 0.997575 3.510868 10.038174 0.463703 1.324780 -0.699961 0.020958 -0.010426 0.007961 0.024725 -0.007867 0.000983 0.001089 0.007721 -0.015153 -0.007206 -0.004087 0.011293 1.777575 1.844154 -0.375371 0.058203 1.929895 -0.040166 1.558675 -0.000107 36 H 4.521642 3.290371 3.867780 0.158847 0.912055 0.69082863E+01 0.66230609E+02 1.636857 1.600487 -1.028435 2.406504 0.996524 3.517240 10.151390 0.459465 1.390482 -0.685427 -0.025925 -0.010514 0.004180 0.028286 0.007824 -0.000689 -0.000847 0.014961 -0.010244 -0.009163 -0.003428 0.012590 1.653568 1.851011 0.329982 0.104805 1.656812 0.080848 1.452880 0.000049 37 H 2.309310 6.938599 6.426012 0.150620 0.897212 0.66283906E+01 0.62981194E+02 1.622173 1.567593 -1.008362 2.401367 0.996852 3.601748 10.396090 0.463675 1.390241 -0.684502 -0.003149 0.006308 -0.019400 0.020642 -0.001353 -0.002031 -0.003915 0.002567 0.003947 -0.005407 0.001188 0.004219 1.653670 1.563484 -0.205004 0.306473 1.514601 -0.235272 1.882927 -0.000006 38 H 4.813120 -4.927335 7.798387 0.163890 0.994843 0.76760860E+01 0.74986926E+02 1.691787 1.653876 -1.036399 2.403272 0.997838 3.417072 9.712380 0.469205 1.336280 -0.697530 0.012855 0.019872 0.015160 0.028106 0.007506 0.001710 0.003654 -0.001641 0.002960 -0.008209 -0.000740 0.008950 1.703070 1.527366 -0.031988 0.033194 1.944980 0.305819 1.636864 -0.000068 39 H -4.478407 5.764540 8.997006 0.152650 0.913130 0.68443663E+01 0.65133937E+02 1.606378 1.566373 -0.887323 2.463146 0.998694 3.450268 9.758125 0.478788 1.344276 -0.694761 -0.010960 0.004982 0.018340 0.021939 -0.001427 -0.001296 0.003568 0.001998 0.009306 -0.004423 -0.000949 0.005372 1.626891 1.459190 0.027065 -0.140855 1.328863 0.078775 2.092620 -0.000030 40 H -3.688234 4.781367 8.023190 0.147876 1.073375 0.84313208E+01 0.83030571E+02 1.678988 1.653575 -0.947735 2.428800 0.998887 3.309947 8.982162 0.511423 1.216140 -0.725244 0.010755 -0.021291 -0.005287 0.024432 -0.005291 0.000290 0.001901 -0.009260 -0.013313 -0.005766 -0.003672 0.009438 1.679338 1.650825 -0.209214 0.038373 1.903870 0.044843 1.483319 -0.000247 41 C 2.014521 6.752410 3.227731 0.189596 31.515520 0.39109521E+03 0.89548327E+04 8.894445 6.755664 -0.195288 1.957572 0.999398 25.775192 73.133836 0.611289 0.437608 -1.051048 0.031590 0.036450 -0.009896 0.049239 0.034999 0.000057 0.000606 0.006112 -0.107046 -0.035693 -0.017282 0.052975 10.239080 11.775643 3.024903 -2.495275 12.010194 1.736982 6.931403 -0.000353 42 C 2.201338 5.579552 2.518965 -0.248813 33.692418 0.48393334E+03 0.11705859E+05 9.056569 7.351832 0.017834 1.982061 0.997610 30.707013 90.036261 0.604577 0.418829 -1.060884 0.002663 0.002180 -0.007378 0.008141 -0.014595 -0.009859 -0.006331 0.051089 -0.022572 -0.029265 -0.005441 0.034706 9.885528 9.236474 2.170300 -1.212672 13.137525 3.313064 7.282585 -0.000033 43 C 1.249945 4.577683 2.536636 0.191999 30.862303 0.38298350E+03 0.87135085E+04 8.744999 6.656001 -0.022111 2.012560 0.999177 25.547253 71.993105 0.620605 0.433788 -1.054535 0.000874 -0.037386 -0.034200 0.050677 -0.011157 -0.003133 0.034972 -0.051906 -0.046187 -0.033980 -0.019652 0.053633 10.050356 9.274349 0.649098 -2.757199 12.173791 4.172639 8.702929 0.000043 44 C 0.126844 4.688287 3.319027 -0.250286 34.461010 0.48786280E+03 0.11792486E+05 9.114014 7.317998 0.195927 2.027466 0.999142 30.824127 89.543628 0.615574 0.411641 -1.068404 -0.018209 0.002858 -0.011402 0.021674 0.011611 0.012189 -0.009097 -0.002624 -0.047915 -0.026208 0.006468 0.019740 10.009720 10.517986 -0.938482 -3.866966 11.292596 3.002338 8.218577 -0.000035 45 C -0.092577 5.906035 4.039572 0.181758 32.485682 0.40492455E+03 0.93082810E+04 8.992542 6.792355 -0.016573 2.009888 0.999159 25.696254 71.935291 0.623610 0.427266 -1.062361 -0.049017 0.018186 0.003500 0.052399 -0.008225 -0.038461 0.009442 0.041133 -0.012712 -0.032246 -0.019831 0.052076 10.480151 14.279338 -0.178686 -3.985915 9.846785 2.241557 7.314329 -0.000044 46 C 0.854377 6.920597 3.949259 -0.255358 34.859876 0.48594161E+03 0.11737088E+05 9.176177 7.299081 0.250829 2.042358 0.999587 30.830002 89.591864 0.616803 0.411134 -1.068494 -0.023148 0.012677 -0.026058 0.037088 -0.023726 0.007883 0.010626 -0.024692 0.000124 -0.031579 0.003854 0.027726 10.159544 13.575211 2.104179 -3.203373 9.836006 1.253495 7.067416 -0.000477 47 C 3.120026 7.793982 3.303320 -0.403662 35.297402 0.52008242E+03 0.12817576E+05 9.354330 7.511030 -0.416692 1.851543 0.996998 31.948924 94.766632 0.610962 0.406779 -1.067931 -0.043987 -0.038807 -0.023214 0.063084 -0.000300 0.001730 0.022091 0.013783 -0.060672 -0.033563 0.016090 0.017473 10.709198 10.439970 3.373309 -2.116057 12.066300 -2.449287 9.621324 -0.000500 48 C 3.614330 8.394723 2.020277 0.713332 19.633393 0.22714215E+03 0.46303610E+04 6.978622 5.529694 -0.151697 2.030873 0.999636 21.453598 61.246019 0.595187 0.504819 -0.994424 0.029367 -0.001815 -0.015049 0.033048 -0.014076 -0.005064 0.070023 -0.112628 -0.112433 -0.071112 -0.039004 0.110115 7.797161 8.673353 1.331719 -1.102600 6.108106 -2.900275 8.610022 0.000141 49 C 1.462249 3.299323 1.744428 -0.396909 33.556686 0.50962568E+03 0.12495634E+05 9.044712 7.444098 -0.453241 1.847014 0.996139 31.613484 93.516448 0.612625 0.407760 -1.067341 -0.009592 0.048205 0.019447 0.052858 -0.003829 -0.001386 0.024440 0.034537 -0.049433 -0.037509 0.010974 0.026535 10.183549 7.205475 -0.466685 -1.830699 10.944764 2.162942 12.400409 -0.000566 50 C 1.880265 3.578183 0.328859 0.695916 19.552588 0.23651850E+03 0.48500058E+04 6.846832 5.571071 -0.032611 2.062042 0.999731 21.499898 60.717029 0.606995 0.492089 -1.005024 0.019889 -0.013162 -0.017504 0.029583 0.026926 0.017139 0.048520 -0.110589 -0.165832 -0.072342 -0.033091 0.105433 7.471792 7.355216 -0.838700 -0.870494 4.323710 -0.428354 10.736451 -0.000044 51 C -1.351349 6.088982 4.871047 -0.386265 34.318871 0.51423472E+03 0.12628434E+05 9.194348 7.497232 -0.367124 1.868854 0.997116 31.682794 93.586119 0.608480 0.409894 -1.066676 0.034332 -0.000036 -0.033025 0.047637 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1.936753 0.997791 31.156479 92.234185 0.592595 0.422568 -1.057227 0.000772 -0.001114 -0.000104 0.001359 0.018311 0.012226 -0.010807 0.019761 0.016458 -0.030383 0.009771 0.020613 9.936466 10.941375 -2.080867 -0.668899 7.287198 3.194826 11.580826 -0.000197 55 C 1.974343 -0.412028 3.053976 0.180145 30.840592 0.38390831E+03 0.87347990E+04 8.692739 6.641620 -0.083925 1.991830 0.998769 25.567956 71.917421 0.624783 0.430875 -1.056919 0.047764 -0.012657 -0.021028 0.053701 -0.024068 -0.019497 0.016752 0.039442 -0.069099 -0.034197 -0.016809 0.051007 9.968362 13.968558 -1.784581 -0.480003 6.517586 2.648907 9.418943 -0.000108 56 C 0.818337 -0.603486 2.341283 -0.237800 33.099901 0.46788984E+03 0.11194163E+05 8.859141 7.168819 0.263621 2.052615 0.999488 30.344544 87.751035 0.621549 0.411892 -1.068047 -0.009565 -0.021320 0.013899 0.027188 0.017681 -0.010995 0.015988 -0.043990 0.012973 -0.036697 0.005047 0.031650 9.716532 14.560728 -0.606609 1.974908 6.362709 2.001486 8.226160 -0.000230 57 C -0.369406 0.023320 2.667198 0.172393 32.825646 0.41040024E+03 0.94775063E+04 9.074931 6.862070 -0.148024 1.967203 0.998910 25.915813 73.008380 0.616433 0.430263 -1.059205 -0.044109 -0.023186 -0.017771 0.052906 0.004037 0.036587 0.015428 0.054720 -0.002132 -0.037728 -0.016834 0.054562 10.636055 14.356972 0.646419 3.784379 6.817641 3.104668 10.733551 -0.000122 58 C -0.393633 0.805448 3.845202 -0.245599 34.600654 0.49818839E+03 0.12129605E+05 9.190972 7.435177 0.059300 1.983402 0.998733 31.122023 91.333644 0.604551 0.416122 -1.063380 -0.010785 -0.023020 0.015437 0.029741 -0.009833 -0.021677 -0.002853 0.023957 -0.036259 -0.026048 -0.004833 0.030881 10.145881 11.289689 0.640839 2.867622 7.233106 3.423668 11.914848 -0.000404 59 C 0.699752 1.802551 5.876277 -0.417058 34.159895 0.52911186E+03 0.13081733E+05 9.102279 7.563764 -0.351319 1.865997 0.997387 32.193481 95.296234 0.610982 0.405471 -1.069984 -0.003117 -0.044151 -0.052074 0.068342 -0.000585 0.004035 0.015063 0.049204 -0.069134 -0.034114 -0.002289 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0.053562 8.913179 6.666767 -0.340096 0.812466 11.900782 -2.390933 8.171989 -0.003757 101 O 3.210544 -3.092076 8.714285 -0.584167 27.839341 0.45998472E+03 0.10623005E+05 7.125457 6.546602 0.703955 2.277850 0.997688 27.230575 69.900260 0.759071 0.349397 -1.148022 0.037784 0.039112 -0.011752 0.055637 -0.050570 0.051318 0.038425 -0.074564 0.026342 -0.103090 0.039530 0.063560 7.304377 7.004622 -0.826579 1.494217 6.393694 -1.608229 8.514814 -0.003038 102 O 1.200260 -3.078848 7.864159 -0.748206 48.984768 0.80721475E+03 0.21481249E+05 10.635659 8.832939 -0.020469 1.998243 0.996706 31.373798 86.780470 0.635014 0.362454 -1.136219 0.056368 0.008336 -0.031159 0.064944 0.018595 -0.029259 0.047459 0.010105 -0.107514 -0.076863 0.034957 0.041906 11.825805 18.271735 2.601125 -2.352319 8.774299 -1.746494 8.431380 -0.004657 103 O 8.958564 8.336867 0.528139 -0.590745 27.710592 0.45607912E+03 0.10484250E+05 7.043491 6.464271 0.912421 2.342368 0.998983 27.193231 69.079370 0.775495 0.343582 -1.155723 0.058686 0.030010 -0.017505 0.068199 -0.003880 0.077839 0.004323 -0.074359 -0.010829 -0.099174 0.039184 0.059989 7.211105 7.154731 -0.942208 2.486207 5.166975 -1.207392 9.311609 -0.004397 104 O 6.899629 8.894647 0.010798 -0.715673 44.087753 0.78068639E+03 0.20621627E+05 9.933959 8.745193 0.019291 2.016119 0.994982 30.839476 85.245117 0.631199 0.367361 -1.131352 0.042803 0.012614 -0.050908 0.067696 0.029079 -0.025676 0.037576 -0.007800 -0.140148 -0.075612 0.021045 0.054567 10.545940 14.154765 -2.015425 -2.977296 7.370472 0.569050 10.112584 -0.004316 105 O 8.538099 -2.207055 6.193357 -0.633265 33.858347 0.57925232E+03 0.14149683E+05 8.164549 7.394655 0.603968 2.226675 0.997610 28.555607 75.016639 0.708317 0.353997 -1.146005 -0.063297 -0.000942 -0.002413 0.063350 -0.032845 -0.052913 -0.036697 -0.081182 -0.006911 -0.094044 0.031416 0.062629 8.446941 7.167547 -1.438105 1.419186 11.614822 -2.236291 6.558454 -0.005286 106 O -2.403039 -0.187507 6.315084 -0.646962 32.555261 0.53559306E+03 0.12823359E+05 7.907173 7.049855 0.858624 2.305646 0.998034 28.477417 73.951138 0.735161 0.347982 -1.151466 -0.024018 0.040462 -0.027241 0.054370 0.062887 -0.019348 0.051674 0.095833 -0.000032 -0.107209 0.027626 0.079583 8.296295 11.509686 2.839203 2.036633 7.362779 0.523098 6.016421 -0.004545 107 O 5.602479 4.046762 1.554965 -0.677220 42.622210 0.62168785E+03 0.15455548E+05 9.557772 7.632411 0.424888 2.152805 0.997771 29.315033 77.666275 0.701151 0.351384 -1.148243 0.003143 0.082391 0.022802 0.085545 -0.012627 0.010576 0.044981 0.133093 0.012161 -0.091700 0.025146 0.066554 10.857979 6.041425 0.368001 0.001956 10.036804 5.943246 16.495708 -0.003645 108 O 5.647600 5.888769 2.756530 -0.668804 40.710288 0.68978458E+03 0.17593791E+05 9.278595 8.112013 0.356953 2.140743 0.996133 29.340735 78.647625 0.671251 0.357746 -1.143502 -0.057473 -0.060010 0.008997 0.083578 -0.029101 0.016127 0.011021 0.027094 -0.278330 -0.096039 0.017197 0.078842 9.802185 7.401369 1.584245 -0.267304 15.182201 -0.513308 6.822984 -0.004881 109 O 2.154604 4.397850 7.925023 -0.604811 36.724479 0.59983716E+03 0.14769284E+05 8.697779 7.567000 0.343744 2.165161 0.994951 27.819778 73.184481 0.694920 0.357969 -1.143719 0.048909 0.013729 -0.038953 0.064015 -0.026842 0.068495 0.004510 -0.075448 -0.020638 -0.094582 0.033812 0.060770 9.418218 6.896378 -1.448625 -0.962269 14.401843 -0.537261 6.956433 -0.003984 110 O 0.976714 6.085813 8.701524 -0.724668 50.311735 0.74807326E+03 0.19486742E+05 10.749754 8.443859 0.150548 2.055804 0.997389 30.635838 83.202145 0.657873 0.357412 -1.142870 0.034032 0.000796 -0.054738 0.064459 -0.015464 0.024229 0.022023 0.120569 0.127026 -0.088278 0.023038 0.065240 12.586320 15.769205 -5.212826 -5.918329 10.970124 2.125337 11.019631 -0.002854 111 O -0.210983 -5.770982 8.408004 -0.680788 41.935457 0.67021488E+03 0.17008331E+05 9.525242 8.013983 0.173679 2.071485 0.996416 29.757570 80.119726 0.671652 0.359347 -1.139792 -0.036969 -0.021878 -0.045773 0.062773 -0.033945 -0.002164 0.031215 0.090136 0.087074 -0.078777 0.027558 0.051219 10.571563 15.157997 -0.234557 4.731532 6.876657 -0.136359 9.680035 -0.004323 112 O -1.597042 -4.562081 7.124962 -0.625217 36.127191 0.62182052E+03 0.15472831E+05 8.580742 7.734927 0.339420 2.152101 0.994357 28.486213 75.714704 0.682217 0.360810 -1.139699 -0.026858 -0.054387 -0.014787 0.062433 -0.054058 -0.025556 -0.003484 -0.068898 0.117336 -0.088235 0.035032 0.053203 8.891559 6.651037 -0.341092 0.810270 11.869967 -2.386299 8.153671 -0.003631 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 3.998583 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= 7933 The rms potential error without charges in kcal/mol is= 6.60434 The rms potential error with partial charges in kcal/mol is= 0.59396 The RRMSE value at monopole order= 0.08993 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.58307 The RRMSE value at monopole order with cloud penetration is= 0.08829 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.45221 The RRMSE value at dipole order= 0.06847 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.43775 The RRMSE value at dipole order with cloud penetration= 0.06628 ****************************************************** 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.