165 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 17.575700 0.000000 0.000000 }, { -0.285146 17.573387 0.000000 }, { -0.285146 -0.289810 17.570997 }] Ce 6.241835 6.343937 6.449434 2.037460 Ce 10.763573 10.939640 11.121563 2.037459 Ce 8.502704 8.641789 8.785498 1.920026 H 6.494640 9.355382 4.090528 0.129266 H 6.504143 10.047415 1.874825 0.134332 H 10.511579 9.440246 4.166083 0.138720 H 6.624990 10.514998 16.996425 0.136867 H 11.218267 10.728329 16.102062 0.139982 H 7.408490 10.945119 14.891420 0.125761 H 3.829802 6.557638 9.421569 0.129265 H 1.603127 6.531012 10.076967 0.134332 H 3.838767 10.575251 9.507666 0.138720 H 16.711010 6.897015 10.793863 0.136867 H 15.738847 11.475122 10.992416 0.139982 H 14.586764 7.646150 11.189211 0.125761 H 9.248783 3.980377 6.712121 0.129265 H 9.940570 1.764634 6.696307 0.134332 H 9.268464 3.989663 10.730608 0.138720 H 10.406131 16.882060 7.074083 0.136867 H 10.544913 15.912021 11.654842 0.139982 H 10.823483 14.764306 7.829636 0.125761 H 10.510768 7.928195 13.480469 0.129265 H 10.501265 7.236162 15.696172 0.134332 H 6.493829 7.843331 13.404914 0.138720 H 10.380418 6.768579 0.574572 0.136867 H 5.787141 6.555248 1.468935 0.139982 H 9.596918 6.338458 2.679577 0.125761 H 13.175606 10.725939 8.149428 0.129265 H 15.402281 10.752565 7.494030 0.134332 H 13.166641 6.708326 8.063331 0.138720 H 0.294398 10.386562 6.777134 0.136867 H 1.266561 5.808455 6.578581 0.139982 H 2.418644 9.637427 6.381786 0.125761 H 7.756625 13.303200 10.858876 0.129265 H 7.064838 15.518943 10.874690 0.134332 H 7.736944 13.293914 6.840389 0.138720 H 6.599277 0.401517 10.496914 0.136867 H 6.460495 1.371556 5.916155 0.139982 H 6.181925 2.519271 9.741361 0.125761 C 8.506231 8.891885 5.768558 0.608720 C 8.482174 9.319374 4.355850 -0.019125 C 7.305899 9.511827 3.661796 -0.075633 C 7.305222 9.927352 2.335186 -0.108649 C 9.710073 9.575951 3.716266 -0.082945 C 9.711856 10.031488 2.414255 -0.107429 C 8.527933 10.169725 1.704387 0.059493 C 8.776870 10.567426 0.286407 0.048026 C 10.121004 10.674191 -0.007028 -0.110393 C 7.537949 10.533655 16.824230 -0.110529 C 10.305906 10.672769 16.274257 -0.089505 C 8.019901 10.803773 15.576689 -0.079806 C 9.387682 10.873837 15.270953 -0.010463 C 9.840147 11.074687 13.854731 0.568760 C 5.482390 8.596309 8.985808 0.608720 C 4.063401 8.549224 9.389941 -0.019125 C 3.385443 7.361793 9.570922 -0.075633 C 2.052347 7.339485 9.964512 -0.108649 C 3.399836 9.766517 9.635935 -0.082945 C 2.090633 9.747057 10.069938 -0.107430 C 1.397883 8.551738 10.196450 0.059493 C -0.030313 8.777534 10.570712 0.048027 C -0.347238 10.116702 10.672624 -0.110394 C 16.523741 7.807056 10.809677 -0.110530 C 15.926715 10.565690 10.939703 -0.089505 C 15.264260 8.268635 11.059186 -0.079806 C 14.935261 9.631258 11.124198 -0.010463 C 13.508765 10.060636 11.301665 0.568760 C 8.752711 5.625133 8.743328 0.608720 C 9.180534 4.212900 8.702915 -0.019125 C 9.392045 3.538284 7.518630 -0.075633 C 9.807526 2.211754 7.502816 -0.108649 C 9.417155 3.553087 9.924099 -0.082945 C 9.872604 2.251102 9.911799 -0.107430 C 10.030030 1.560815 8.718729 0.059493 C 10.423640 0.138817 8.950666 0.048028 C 10.508584 -0.176771 10.291333 -0.110394 C 10.409973 16.694828 7.984261 -0.110530 C 10.504162 16.099252 10.744665 -0.089505 C 10.672237 15.439438 8.449892 -0.079806 C 10.720101 15.111172 9.813402 -0.010463 C 10.913584 13.687627 10.245648 0.568760 C 8.499177 8.391692 11.802439 0.608720 C 8.523234 7.964203 13.215147 -0.019125 C 9.699509 7.771750 13.909201 -0.075633 C 9.700186 7.356225 15.235811 -0.108649 C 7.295335 7.707626 13.854731 -0.082945 C 7.293552 7.252089 15.156742 -0.107429 C 8.477475 7.113852 15.866610 0.059493 C 8.228538 6.716151 17.284590 0.048026 C 7.169550 6.899196 0.007028 -0.110393 C 9.467459 6.749922 0.746767 -0.110529 C 6.699502 6.610808 1.296740 -0.089505 C 8.985507 6.479804 1.994308 -0.079806 C 7.617726 6.409740 2.300044 -0.010463 C 7.165261 6.208890 3.716266 0.568760 C 11.523018 8.687268 8.585189 0.608720 C 12.942007 8.734353 8.181056 -0.019125 C 13.619965 9.921784 8.000075 -0.075633 C 14.953061 9.944092 7.606485 -0.108649 C 13.605572 7.517060 7.935062 -0.082945 C 14.914775 7.536520 7.501059 -0.107430 C 15.607525 8.731839 7.374547 0.059493 C 17.035721 8.506043 7.000285 0.048027 C -0.223054 7.166875 6.898373 -0.110394 C 0.481667 9.476521 6.761320 -0.110530 C 1.078693 6.717887 6.631294 -0.089505 C 1.741148 9.014942 6.511811 -0.079806 C 2.070147 7.652319 6.446799 -0.010463 C 3.496643 7.222941 6.269332 0.568760 C 8.252697 11.658444 8.827669 0.608720 C 7.824874 13.070677 8.868082 -0.019125 C 7.613363 13.745293 10.052367 -0.075633 C 7.197882 15.071823 10.068181 -0.108649 C 7.588253 13.730490 7.646898 -0.082945 C 7.132804 15.032475 7.659198 -0.107430 C 6.975378 15.722762 8.852268 0.059493 C 6.581768 17.144760 8.620331 0.048027 C 6.781970 -0.113039 7.279664 -0.110394 C 6.595435 0.588749 9.586736 -0.110530 C 6.501246 1.184325 6.826332 -0.089505 C 6.333171 1.844139 9.121105 -0.079806 C 6.285307 2.172405 7.757595 -0.010463 C 6.091824 3.595950 7.325349 0.568760 S 11.118181 10.348833 1.403923 0.980354 S 1.052522 11.136723 10.370578 0.980354 S 10.167091 1.217632 11.306234 0.980354 S 5.887227 6.934744 16.167074 0.980354 S 15.952886 6.146854 7.200419 0.980354 S 6.838317 16.065945 6.264763 0.980354 O 9.575683 8.860595 6.397776 -0.496185 O 7.392735 8.526506 6.324329 -0.662982 O 11.080625 10.979640 13.629471 -0.555388 O 9.010188 11.283294 12.948419 -0.549891 O 11.799842 11.549852 1.880097 -0.500108 O 11.894109 9.137669 1.201856 -0.510406 O 6.094604 9.675835 8.964898 -0.496185 O 6.062102 7.492072 8.629644 -0.662982 O 13.265007 11.297323 11.202916 -0.555388 O 12.612721 9.216029 11.495298 -0.549891 O 1.497706 11.825697 11.579287 -0.500108 O 0.857893 11.909596 9.156247 -0.510406 O 8.704074 6.236639 9.822363 -0.496185 O 8.405445 6.199287 7.633368 -0.662982 O 10.798424 13.441969 11.480538 -0.555388 O 11.135629 12.795068 9.404349 -0.549891 O 11.356893 1.682180 12.015048 -0.500108 O 8.943498 1.003123 12.058975 -0.510406 O 7.429725 8.422982 11.173221 -0.496185 O 9.612673 8.757071 11.246668 -0.662982 O 5.924783 6.303937 3.941526 -0.555388 O 7.995220 6.000283 4.622578 -0.549891 O 5.205566 5.733725 15.690900 -0.500108 O 5.111299 8.145908 16.369141 -0.510406 O 10.910804 7.607742 8.606099 -0.496185 O 10.943306 9.791505 8.941353 -0.662982 O 3.740401 5.986254 6.368081 -0.555388 O 4.392687 8.067548 6.075699 -0.549891 O 15.507702 5.457880 5.991710 -0.500108 O 16.147515 5.373981 8.414750 -0.510406 O 8.301334 11.046938 7.748634 -0.496185 O 8.599963 11.084290 9.937629 -0.662982 O 6.206984 3.841608 6.090459 -0.555388 O 5.869779 4.488509 8.166648 -0.549891 O 5.648515 15.601397 5.555949 -0.500108 O 8.061910 16.280454 5.512022 -0.510406 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 6.241835 6.343937 6.449434 2.037460 224.538235 0.63320103E+04 0.25939067E+06 25.252731 22.259715 2.463244 2.357683 0.998717 97.418795 254.454175 0.509524 0.293446 -1.302233 0.029649 0.030135 0.030636 0.052209 0.005410 0.005501 0.005592 -0.000172 0.000550 -0.005504 -0.005501 0.011005 32.830710 32.911464 -2.447402 -2.488112 32.832029 -2.528811 32.748638 0.000061 2 Ce 10.763573 10.939640 11.121563 2.037459 224.538157 0.63320075E+04 0.25939056E+06 25.252746 22.259727 2.463239 2.357681 0.998717 97.418802 254.454297 0.509523 0.293447 -1.302232 -0.029649 -0.030132 -0.030636 0.052207 0.005410 0.005500 0.005591 -0.000174 0.000550 -0.005503 -0.005501 0.011004 32.830730 32.911484 -2.447405 -2.488114 32.832047 -2.528812 32.748660 0.000047 3 Ce 8.502704 8.641789 8.785498 1.920026 198.226082 0.55713129E+04 0.22393972E+06 24.800859 21.977038 2.353574 2.286756 0.997170 103.450777 279.292304 0.468728 0.325096 -1.252885 0.000000 0.000001 0.000001 0.000001 -0.019967 -0.020299 -0.020631 0.000649 -0.002012 -0.040609 0.020304 0.020305 34.245135 34.150635 2.863918 2.911546 34.243572 2.959175 34.341198 0.000049 4 H 6.494640 9.355382 4.090528 0.129266 1.038473 0.73518783E+01 0.70140615E+02 1.653931 1.554111 -0.879359 2.477828 0.998956 3.233261 8.708002 0.521120 1.231962 -0.721070 -0.040156 -0.002415 0.019080 0.044524 -0.001905 -0.001251 0.000113 0.031759 0.003054 -0.016502 0.000910 0.015592 1.749857 1.994960 0.150947 -0.471225 1.389265 -0.142132 1.865347 0.000000 5 H 6.504143 10.047415 1.874825 0.134332 1.019228 0.73297435E+01 0.69046949E+02 1.566592 1.504512 -0.748543 2.541979 0.999817 3.011338 7.750550 0.561457 1.158067 -0.741108 -0.036835 0.005663 -0.017324 0.041098 -0.001015 0.001013 -0.008125 0.030322 0.006446 -0.019322 0.005036 0.014285 1.578905 1.751805 -0.077492 0.260447 1.291300 -0.082554 1.693611 0.000000 6 H 10.511579 9.440246 4.166083 0.138720 1.022304 0.74102202E+01 0.70756809E+02 1.635665 1.562829 -0.855750 2.495872 0.999431 3.148240 8.451238 0.518974 1.236013 -0.721295 0.038637 -0.006027 0.019745 0.043806 -0.001753 0.006176 -0.002758 0.018972 -0.018903 -0.009642 -0.005121 0.014764 1.686943 1.871167 -0.049462 0.357725 1.313316 -0.104070 1.876346 0.000000 7 H 6.624990 10.514998 16.996425 0.136867 1.029861 0.74457509E+01 0.70584044E+02 1.588520 1.524841 -0.826783 2.506353 0.999580 3.067880 7.983092 0.551742 1.171041 -0.737283 -0.042245 0.002138 0.003287 0.042427 -0.006170 0.000250 -0.005258 0.032614 0.013847 -0.020780 0.005509 0.015271 1.590399 1.932974 0.017653 -0.173385 1.308229 -0.039283 1.529994 0.000000 8 H 11.218267 10.728329 16.102062 0.139982 1.097920 0.81257747E+01 0.79078316E+02 1.696235 1.623612 -0.851664 2.500614 0.999500 3.136829 8.389678 0.517348 1.216553 -0.727092 0.044504 0.005195 -0.008303 0.045569 0.001682 -0.000716 -0.001921 0.024766 -0.019676 -0.010187 -0.005621 0.015808 1.716310 2.088553 0.120945 -0.214322 1.347875 -0.065973 1.712501 0.000000 9 H 7.408490 10.945119 14.891420 0.125761 1.066683 0.76781996E+01 0.73224569E+02 1.615152 1.537081 -0.806501 2.506730 0.999631 3.118341 8.093648 0.556600 1.153893 -0.741266 -0.031202 0.007178 -0.027883 0.042457 -0.002661 0.008227 -0.004100 0.029422 0.001375 -0.015977 -0.002814 0.018791 1.680600 1.592634 -0.078870 0.333759 1.357381 -0.171752 2.091785 0.000000 10 H 3.829802 6.557638 9.421569 0.129265 1.038472 0.73518751E+01 0.70140580E+02 1.653932 1.554111 -0.879359 2.477828 0.998956 3.233261 8.708003 0.521120 1.231962 -0.721070 0.019766 -0.039840 -0.002100 0.044524 -0.001451 0.000431 -0.001918 -0.014274 -0.049140 -0.016502 0.000910 0.015592 1.749857 1.885305 -0.475430 -0.136509 1.979560 0.140959 1.384707 0.000000 11 H 1.603127 6.531012 10.076967 0.134332 1.019227 0.73297358E+01 0.69046865E+02 1.566592 1.504511 -0.748544 2.541978 0.999817 3.011337 7.750549 0.561457 1.158068 -0.741108 -0.016815 -0.037113 0.005377 0.041098 0.000840 -0.007800 -0.001125 -0.011735 -0.049495 -0.019322 0.005036 0.014285 1.578905 1.687748 0.260650 -0.074678 1.760281 -0.074408 1.288687 0.000000 12 H 3.838767 10.575251 9.507666 0.138720 1.022305 0.74102273E+01 0.70756891E+02 1.635666 1.562829 -0.855750 2.495872 0.999431 3.148241 8.451240 0.518974 1.236013 -0.721295 0.019212 0.038953 -0.005700 0.043806 0.005895 -0.002729 -0.001696 -0.019239 -0.019279 -0.009642 -0.005121 0.014764 1.686943 1.867992 0.358441 -0.094011 1.882801 -0.045088 1.310037 0.000000 13 H 16.711010 6.897015 10.793863 0.136867 1.029859 0.74457377E+01 0.70583887E+02 1.588519 1.524840 -0.826780 2.506354 0.999580 3.067878 7.983085 0.551742 1.171041 -0.737283 0.003936 -0.042187 0.002192 0.042427 0.000202 -0.004772 -0.006243 -0.009234 -0.056346 -0.020780 0.005509 0.015271 1.590397 1.536967 -0.180077 -0.035840 1.927231 0.014211 1.306993 0.000000 14 H 15.738847 11.475122 10.992416 0.139982 1.097921 0.81257798E+01 0.79078375E+02 1.696236 1.623612 -0.851664 2.500614 0.999500 3.136830 8.389680 0.517348 1.216552 -0.727092 -0.009108 0.044362 0.005057 0.045569 -0.001103 -0.001905 0.001640 -0.022099 -0.027499 -0.010187 -0.005621 0.015808 1.716311 1.721695 -0.222241 -0.061822 2.081438 0.116407 1.345799 0.000000 15 H 14.586764 7.646150 11.189211 0.125761 1.066683 0.76781950E+01 0.73224512E+02 1.615152 1.537081 -0.806501 2.506730 0.999631 3.118341 8.093647 0.556600 1.153893 -0.741266 -0.027488 -0.031653 0.006717 0.042457 0.008040 -0.003803 -0.002587 -0.014422 -0.045214 -0.015977 -0.002814 0.018791 1.680599 2.086245 0.343023 -0.158337 1.603636 -0.075933 1.351916 0.000000 16 H 9.248783 3.980377 6.712121 0.129265 1.038472 0.73518767E+01 0.70140594E+02 1.653931 1.554111 -0.879359 2.477828 0.998956 3.233261 8.708001 0.521120 1.231962 -0.721070 -0.001763 0.019740 -0.039869 0.044524 0.000173 -0.002416 -0.001483 -0.017381 0.045766 -0.016502 0.000910 0.015592 1.749857 1.384527 -0.136775 0.138805 1.880998 -0.475426 1.984046 0.000000 17 H 9.940570 1.764634 6.696307 0.134332 1.019227 0.73297341E+01 0.69046838E+02 1.566591 1.504511 -0.748544 2.541978 0.999817 3.011337 7.750546 0.561458 1.158067 -0.741108 0.006260 -0.016716 -0.037019 0.041098 -0.008114 -0.001640 0.000685 -0.018317 0.042214 -0.019322 0.005036 0.014285 1.578904 1.293935 -0.085356 -0.086341 1.685080 0.258015 1.757698 0.000000 18 H 9.268464 3.989663 10.730608 0.138720 1.022306 0.74102298E+01 0.70756919E+02 1.635666 1.562830 -0.855750 2.495872 0.999431 3.148241 8.451240 0.518974 1.236013 -0.721296 -0.006653 0.019107 0.038854 0.043806 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0.999631 3.118341 8.093646 0.556600 1.153892 -0.741267 0.007683 -0.027367 -0.031537 0.042457 -0.004181 -0.003207 0.007925 -0.015039 0.043960 -0.015977 -0.002814 0.018791 1.680600 1.360001 -0.175756 -0.085554 2.080735 0.339022 1.601063 0.000000 22 H 10.510768 7.928195 13.480469 0.129265 1.038473 0.73518780E+01 0.70140614E+02 1.653932 1.554112 -0.879359 2.477828 0.998956 3.233261 8.708003 0.521120 1.231962 -0.721070 0.040156 0.002415 -0.019080 0.044524 -0.001905 -0.001251 0.000113 0.031759 0.003054 -0.016502 0.000910 0.015592 1.749858 1.994960 0.150947 -0.471225 1.389265 -0.142132 1.865347 0.000000 23 H 10.501265 7.236162 15.696172 0.134332 1.019228 0.73297442E+01 0.69046960E+02 1.566592 1.504512 -0.748543 2.541979 0.999817 3.011338 7.750551 0.561457 1.158067 -0.741108 0.036835 -0.005663 0.017324 0.041098 -0.001015 0.001013 -0.008125 0.030322 0.006446 -0.019322 0.005036 0.014285 1.578906 1.751806 -0.077492 0.260447 1.291300 -0.082554 1.693611 0.000000 24 H 6.493829 7.843331 13.404914 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28.245577 79.963274 0.636172 0.418198 -1.064660 0.003076 -0.003263 0.018475 0.019012 -0.001254 0.008390 0.000688 0.025220 -0.026146 -0.011531 -0.007970 0.019502 11.347464 9.234607 0.819994 -2.682752 5.971198 -3.344631 18.836586 -0.000003 44 C 9.710073 9.575951 3.716266 -0.082945 34.683717 0.41349382E+03 0.96291334E+04 9.414522 6.882016 0.031705 1.998437 0.999139 28.698580 82.924655 0.612342 0.429530 -1.052807 -0.016400 0.009430 -0.007028 0.020182 -0.011953 0.023508 0.022771 -0.045052 -0.094352 -0.052901 0.007361 0.045540 12.959137 9.521077 1.092329 -2.362656 6.395890 -4.288922 22.960443 -0.000002 45 C 9.711856 10.031488 2.414255 -0.107429 42.722597 0.51417271E+03 0.12555731E+05 10.767837 7.634497 -0.268937 1.900099 0.998538 29.271277 84.649658 0.590052 0.425092 -1.062972 -0.011478 0.003599 0.044806 0.046393 -0.003082 -0.002439 0.007461 -0.004321 -0.052225 -0.019360 0.004995 0.014366 15.717996 10.512132 1.345951 -2.666748 7.443588 -5.621584 29.198269 -0.000002 46 C 8.527933 10.169725 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9.156247 -0.510406 22.407562 0.38511884E+03 0.84963069E+04 6.140539 5.996058 0.837482 2.329176 0.999385 26.136674 65.288840 0.793054 0.350081 -1.148999 0.001022 0.041817 -0.035251 0.054702 -0.014226 0.014967 -0.054582 -0.025093 0.202366 -0.054491 -0.041665 0.096156 5.978273 5.284631 -0.070685 0.304859 6.433397 -1.379974 6.216791 -0.000003 142 O 8.704074 6.236639 9.822363 -0.496185 33.188043 0.47909586E+03 0.11183240E+05 8.259109 6.783572 0.395022 2.198886 0.996258 26.475057 68.438897 0.728509 0.360185 -1.138747 -0.003118 -0.047579 0.025319 0.053986 0.040012 -0.022259 0.039974 0.101692 0.011595 -0.088672 0.024491 0.064181 10.457007 5.870116 -0.422273 -0.003282 13.891886 5.168459 11.609020 -0.000004 143 O 8.405445 6.199287 7.633368 -0.662982 49.045860 0.76402819E+03 0.20138210E+05 10.952666 8.745273 -0.272078 1.924052 0.994625 30.879541 86.171125 0.619050 0.375378 -1.121623 0.088156 -0.047629 0.005489 0.100350 0.004988 -0.021939 -0.047691 0.083922 0.097066 -0.078796 0.013517 0.065280 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10.952660 8.745270 -0.272078 1.924052 0.994625 30.879539 86.171113 0.619051 0.375378 -1.121623 -0.004843 -0.088246 0.047532 0.100350 -0.021875 -0.046242 0.003875 0.009545 -0.179059 -0.078796 0.013517 0.065280 14.721766 15.717737 4.660127 -5.951788 10.927398 -3.154471 17.520162 -0.000003 150 O 5.924783 6.303937 3.941526 -0.555388 28.825990 0.44753597E+03 0.10263394E+05 7.383426 6.457926 0.522208 2.218575 0.997049 27.106082 69.305143 0.764282 0.349454 -1.148140 -0.008058 -0.025472 -0.078196 0.082634 -0.004478 -0.011303 0.020669 0.019239 -0.204084 -0.073318 0.026330 0.046988 8.618812 10.544421 0.264061 -3.674320 5.069412 -0.566715 10.242603 -0.000007 151 O 7.995220 6.000283 4.622578 -0.549891 31.890272 0.47841484E+03 0.11162838E+05 7.996590 6.736583 0.485934 2.209896 0.996831 27.192383 70.268046 0.737955 0.355718 -1.142360 0.038689 -0.022150 -0.053169 0.069386 0.003028 0.068485 0.019332 -0.048091 -0.026812 -0.084024 0.021611 0.062412 10.086475 6.921161 -0.563074 2.203627 6.747102 -2.836443 16.591162 -0.000006 152 O 5.205566 5.733725 15.690900 -0.500108 23.875374 0.38159013E+03 0.84007604E+04 6.448153 5.960843 0.723761 2.288992 0.999314 26.195230 65.408317 0.796774 0.349180 -1.149513 -0.037771 -0.047422 -0.021004 0.064161 0.055809 0.022560 0.044128 -0.088475 -0.098187 -0.055088 -0.050271 0.105359 6.616162 6.516246 2.372317 1.193551 7.223174 1.413682 6.109067 -0.000002 153 O 5.111299 8.145908 16.369141 -0.510406 22.407558 0.38511879E+03 0.84963056E+04 6.140538 5.996057 0.837482 2.329176 0.999385 26.136674 65.288836 0.793054 0.350081 -1.148999 -0.041795 0.035274 -0.001119 0.054702 -0.054582 -0.014713 0.015955 -0.087686 -0.138701 -0.054491 -0.041665 0.096156 5.978272 6.435384 -1.383690 -0.074843 6.207223 0.297682 5.292210 -0.000002 154 O 10.910804 7.607742 8.606099 -0.496185 33.188033 0.47909555E+03 0.11183231E+05 8.259107 6.783569 0.395022 2.198886 0.996258 26.475058 68.438900 0.728510 0.360185 -1.138747 0.047522 -0.025379 0.003471 0.053986 0.039692 0.039001 -0.022359 -0.058640 0.148379 -0.088672 0.024491 0.064181 10.457004 13.903467 5.171942 -0.206660 11.604799 0.175347 5.862746 -0.000004 155 O 10.943306 9.791505 8.941353 -0.662982 49.045854 0.76402833E+03 0.20138215E+05 10.952664 8.745273 -0.272077 1.924052 0.994625 30.879543 86.171127 0.619050 0.375378 -1.121623 0.049053 -0.004048 -0.087450 0.100350 -0.047382 0.002843 -0.022591 -0.091381 0.075527 -0.078796 0.013517 0.065280 14.721771 17.817465 -5.993763 -3.117646 15.522684 4.511355 10.825165 -0.000004 156 O 3.740401 5.986254 6.368081 -0.555388 28.825912 0.44753464E+03 0.10263353E+05 7.383406 6.457911 0.522208 2.218575 0.997049 27.106068 69.305035 0.764284 0.349453 -1.148141 -0.077625 -0.009318 -0.026758 0.082634 -0.013043 0.019207 -0.004353 -0.111530 0.075153 -0.073318 0.026330 0.046988 8.618785 10.379254 -3.680839 -0.484340 10.424984 0.195596 5.052118 -0.000007 157 O 4.392687 8.067548 6.075699 -0.549891 31.890274 0.47841479E+03 0.11162837E+05 7.996590 6.736583 0.485934 2.209896 0.996831 27.192385 70.268053 0.737955 0.355718 -1.142360 -0.053417 0.037827 -0.023024 0.069386 0.068552 0.018635 0.004459 0.005568 0.087425 -0.084024 0.021611 0.062412 10.086477 16.607678 2.369784 -2.663689 6.995513 -0.569947 6.656240 -0.000006 158 O 15.507702 5.457880 5.991710 -0.500108 23.875373 0.38159023E+03 0.84007633E+04 6.448153 5.960844 0.723762 2.288992 0.999314 26.195229 65.408316 0.796774 0.349180 -1.149513 -0.019603 -0.038094 -0.047762 0.064161 0.021523 0.041648 0.056856 -0.007686 0.186096 -0.055088 -0.050271 0.105359 6.616162 6.025421 1.146301 1.355557 6.553572 2.413987 7.269492 -0.000002 159 O 16.147515 5.373981 8.414750 -0.510406 22.407554 0.38511866E+03 0.84963021E+04 6.140537 5.996056 0.837483 2.329176 0.999385 26.136671 65.288827 0.793054 0.350081 -1.148999 -0.001022 -0.041817 0.035251 0.054702 -0.014226 0.014967 -0.054582 -0.025093 0.202366 -0.054491 -0.041666 0.096156 5.978271 5.284630 -0.070685 0.304859 6.433395 -1.379973 6.216789 -0.000002 160 O 8.301334 11.046938 7.748634 -0.496185 33.188040 0.47909580E+03 0.11183238E+05 8.259109 6.783571 0.395022 2.198886 0.996258 26.475056 68.438894 0.728509 0.360185 -1.138747 0.003118 0.047579 -0.025319 0.053986 0.040012 -0.022259 0.039974 0.101692 0.011595 -0.088672 0.024491 0.064181 10.457007 5.870115 -0.422273 -0.003282 13.891888 5.168459 11.609018 -0.000004 161 O 8.599963 11.084290 9.937629 -0.662982 49.045847 0.76402798E+03 0.20138203E+05 10.952664 8.745272 -0.272078 1.924052 0.994625 30.879538 86.171111 0.619050 0.375378 -1.121623 -0.088156 0.047629 -0.005489 0.100350 0.004988 -0.021939 -0.047691 0.083921 0.097066 -0.078796 0.013517 0.065280 14.721772 10.777471 -3.132612 4.528925 17.717662 -5.971676 15.670183 -0.000004 162 O 6.206984 3.841608 6.090459 -0.555388 28.825904 0.44753453E+03 0.10263350E+05 7.383405 6.457910 0.522209 2.218575 0.997049 27.106068 69.305035 0.764284 0.349453 -1.148141 -0.025338 -0.078046 -0.009759 0.082634 0.020926 -0.004443 -0.012799 0.092181 0.129273 -0.073319 0.026330 0.046988 8.618782 5.062274 -0.509844 0.166720 10.364104 -3.686102 10.429970 -0.000007 163 O 5.869779 4.488509 8.166648 -0.549891 31.890272 0.47841478E+03 0.11162837E+05 7.996589 6.736583 0.485934 2.209896 0.996831 27.192385 70.268053 0.737955 0.355718 -1.142360 -0.022775 -0.053793 0.037443 0.069386 0.018154 0.004106 0.068926 0.039612 -0.051585 -0.084024 0.021611 0.062412 10.086474 6.765417 -2.862105 -0.612885 16.517379 2.315897 6.976627 -0.000006 164 O 5.648515 15.601397 5.555949 -0.500108 23.875380 0.38159029E+03 0.84007651E+04 6.448155 5.960845 0.723761 2.288992 0.999314 26.195230 65.408322 0.796774 0.349180 -1.149513 -0.046803 -0.020365 -0.038876 0.064161 0.042807 0.057929 0.023150 0.092263 -0.075821 -0.055088 -0.050271 0.105359 6.616164 7.146024 1.354651 2.405204 6.069087 1.207681 6.633379 -0.000002 165 O 8.061910 16.280454 5.512022 -0.510406 22.407564 0.38511892E+03 0.84963093E+04 6.140540 5.996059 0.837482 2.329176 0.999385 26.136675 65.288846 0.793054 0.350081 -1.148999 0.035947 -0.000439 -0.041230 0.054702 0.017065 -0.052857 -0.014837 0.114459 -0.068871 -0.054491 -0.041665 0.096156 5.978274 6.252177 0.321683 -1.381547 5.294817 -0.088074 6.387827 -0.000003 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -0.000102 The total net atomic charge of the unit cell is -0.000003 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= 798831 The rms potential error without charges in kcal/mol is= 3.54812 The rms potential error with partial charges in kcal/mol is= 0.60482 The RRMSE value at monopole order= 0.17046 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.61739 The RRMSE value at monopole order with cloud penetration is= 0.17400 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.24870 The RRMSE value at dipole order= 0.07009 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.24611 The RRMSE value at dipole order with cloud penetration= 0.06936 ****************************************************** 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.