96 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 12.774800 0.000000 0.000000 }, { 0.000000 12.797600 0.000000 }, { 0.000000 0.000000 13.331700 }] Sm 6.931606 2.696454 3.388918 1.972895 Sm 6.894560 9.061981 1.263845 1.958787 Sm 0.544206 10.101146 3.276932 1.972896 Sm 0.507160 3.735619 5.402005 1.958787 Sm 12.230594 9.095254 9.942782 1.972895 Sm 12.267640 2.663181 12.067855 1.958789 Sm 5.843194 3.702346 10.054768 1.972896 Sm 5.880240 10.134419 7.929695 1.958789 C 8.942360 3.199400 12.625120 0.004688 C 7.907601 3.250590 0.133317 -0.005042 C 9.121207 3.378566 11.145301 0.659235 C 6.412950 3.378566 0.146649 0.674016 C 6.285202 9.623795 4.572773 0.659728 C 6.719545 12.349684 2.373043 0.658895 C 6.502373 12.119327 3.826198 -0.032907 C 6.336301 11.057126 4.679427 0.035638 C 2.554960 9.598200 7.372430 0.004688 C 1.520201 9.547010 6.532533 -0.005042 C 2.733807 9.419034 8.852249 0.659235 C 0.025550 9.419034 6.519201 0.674016 C 12.672602 3.173805 2.093077 0.659728 C 0.332145 0.447916 4.292807 0.658895 C 0.114973 0.678273 2.839652 -0.032907 C 12.723701 1.740474 1.986423 0.035638 C 10.219840 9.598200 0.706580 0.004688 C 11.254599 9.649390 13.198383 -0.005042 C 10.040993 9.777366 2.186399 0.659235 C -0.025550 9.777366 13.185051 0.674016 C 0.102198 3.224995 8.758927 0.659728 C 12.442655 5.950884 10.958657 0.658895 C 12.659827 5.720527 9.505502 -0.032907 C 0.051099 4.658326 8.652273 0.035638 C 3.832440 3.199400 5.959270 0.004688 C 4.867199 3.148210 6.799167 -0.005042 C 3.653593 3.020234 4.479451 0.659235 C 6.361850 3.020234 6.812499 0.674016 C 6.489598 9.572605 11.238623 0.659728 C 6.055255 6.846716 9.038893 0.658895 C 6.272427 7.077073 10.492048 -0.032907 C 6.438499 8.139274 11.345277 0.035638 N 10.130416 2.956246 13.291705 -0.349707 N 9.772722 2.917853 1.306507 -0.002639 N 8.469692 3.084222 1.426492 -0.386741 N 6.489598 0.486309 4.599436 -0.322803 N 6.310751 0.179166 5.852616 0.000100 N 6.272427 11.633018 5.879280 -0.409266 N 3.743016 9.841354 6.705845 -0.349707 N 3.385322 9.879747 5.359343 -0.002639 N 2.082292 9.713378 5.239358 -0.386742 N 0.102198 12.311291 2.066413 -0.322803 N 12.698151 12.618434 0.813234 0.000100 N 12.659827 1.164582 0.786570 -0.409266 N 9.031784 9.355046 0.039995 -0.349707 N 9.389478 9.316653 12.025193 -0.002639 N 10.692508 9.483022 11.905208 -0.386741 N 12.672602 6.885109 8.732264 -0.322803 N 0.076649 6.577966 7.479084 0.000100 N 0.114973 5.234218 7.452420 -0.409266 N 2.644384 3.442554 6.625855 -0.349707 N 3.002078 3.480947 7.972357 -0.002639 N 4.305108 3.314578 8.092342 -0.386742 N 6.285202 5.912491 11.265286 -0.322803 N 6.464049 6.219634 12.518466 0.000100 N 6.502373 7.563382 12.545130 -0.409266 O 10.270939 3.109817 10.665360 -0.620098 O 8.137548 3.711304 10.465384 -0.628949 O 5.863633 3.416959 1.266512 -0.612769 O 5.786984 3.263388 12.371818 -0.712525 O 6.796194 0.729463 1.959760 -0.594786 O 6.732320 11.338674 1.613136 -0.636551 O 6.285202 9.009510 5.745963 -0.639880 O 6.208553 9.035106 3.492905 -0.669320 O 3.883539 9.687783 9.332190 -0.620098 O 1.750148 9.086296 9.532165 -0.628949 O 12.251033 9.380641 5.399338 -0.612769 O 12.174384 9.534212 7.625732 -0.712524 O 0.408794 12.068137 4.706090 -0.594786 O 0.344920 1.458926 5.052714 -0.636551 O 12.672602 3.788090 0.919887 -0.639880 O 12.595953 3.762494 3.172945 -0.669320 O 8.891261 9.508617 2.666340 -0.620098 O 11.024652 10.110104 2.866315 -0.628949 O 0.523767 9.815759 12.065188 -0.612769 O 0.600416 9.662188 0.959882 -0.712525 O 12.366006 7.128263 11.371940 -0.594786 O 12.429880 4.939874 11.718564 -0.636551 O 0.102198 2.610710 7.585737 -0.639880 O 0.178847 2.636306 9.838795 -0.669320 O 2.503861 3.288983 3.999510 -0.620098 O 4.637252 2.687496 3.799534 -0.628949 O 6.911167 2.981841 7.932361 -0.612769 O 6.987816 3.135412 5.705968 -0.712524 O 5.978606 5.669337 8.625610 -0.594786 O 6.042480 7.857726 8.278986 -0.636551 O 6.489598 10.186890 12.411813 -0.639880 O 6.566247 10.161294 10.158755 -0.669320 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 Sm 6.931606 2.696454 3.388918 1.972895 149.853712 0.32806852E+04 0.11428650E+06 18.719280 15.440350 2.511363 2.449630 0.999556 83.753913 203.275973 0.645201 0.272509 -1.323469 -0.019356 0.043825 0.016351 0.050623 -0.062418 0.231325 0.125099 0.131052 -0.701075 -0.381815 0.096183 0.285632 22.082894 18.543338 1.220268 -8.958882 17.716250 -1.912012 29.989093 -0.000011 2 Sm 6.894560 9.061981 1.263845 1.958787 153.513643 0.33758071E+04 0.11848417E+06 19.041977 15.689359 2.521238 2.451376 0.999549 84.216939 205.396756 0.638204 0.273441 -1.321886 -0.049457 0.028726 0.067698 0.088624 -0.049147 0.040035 -0.214504 -0.092825 -0.763677 -0.344306 0.063185 0.281122 22.452918 18.294502 0.521448 -2.309670 18.448243 8.419729 30.616009 -0.000010 3 Sm 0.544206 10.101146 3.276932 1.972896 149.853539 0.32806803E+04 0.11428628E+06 18.719262 15.440335 2.511363 2.449630 0.999556 83.753896 203.275868 0.645201 0.272509 -1.323469 -0.019357 -0.043825 -0.016351 0.050623 0.062418 -0.231325 0.125099 0.131052 -0.701074 -0.381815 0.096183 0.285632 22.082873 18.543321 -1.220265 8.958875 17.716229 -1.912007 29.989068 -0.000011 4 Sm 0.507160 3.735619 5.402005 1.958787 153.513598 0.33758060E+04 0.11848413E+06 19.041973 15.689356 2.521238 2.451376 0.999549 84.216935 205.396735 0.638204 0.273441 -1.321886 -0.049458 -0.028726 -0.067698 0.088624 0.049147 -0.040035 -0.214504 -0.092824 -0.763677 -0.344306 0.063185 0.281122 22.452912 18.294499 -0.521448 2.309669 18.448237 8.419724 30.615999 -0.000010 5 Sm 12.230594 9.095254 9.942782 1.972895 149.853677 0.32806840E+04 0.11428645E+06 18.719277 15.440347 2.511363 2.449630 0.999556 83.753910 203.275950 0.645201 0.272509 -1.323469 0.019356 0.043825 -0.016351 0.050623 0.062419 0.231326 -0.125099 0.131052 -0.701075 -0.381815 0.096183 0.285632 22.082890 18.543335 -1.220267 -8.958882 17.716245 1.912010 29.989089 -0.000011 6 Sm 12.267640 2.663181 12.067855 1.958789 153.513364 0.33757998E+04 0.11848385E+06 19.041949 15.689337 2.521239 2.451377 0.999549 84.216912 205.396604 0.638204 0.273441 -1.321886 0.049457 0.028726 -0.067698 0.088624 0.049147 0.040035 0.214504 -0.092825 -0.763676 -0.344306 0.063184 0.281122 22.452884 18.294476 -0.521448 -2.309665 18.448215 -8.419712 30.615960 -0.000010 7 Sm 5.843194 3.702346 10.054768 1.972896 149.853540 0.32806807E+04 0.11428630E+06 18.719263 15.440336 2.511363 2.449630 0.999556 83.753899 203.275880 0.645201 0.272509 -1.323469 0.019357 -0.043825 0.016351 0.050623 -0.062418 -0.231325 -0.125099 0.131052 -0.701074 -0.381815 0.096183 0.285632 22.082872 18.543322 1.220267 8.958874 17.716234 1.912007 29.989062 -0.000011 8 Sm 5.880240 10.134419 7.929695 1.958789 153.513344 0.33757992E+04 0.11848382E+06 19.041948 15.689336 2.521239 2.451377 0.999549 84.216905 205.396580 0.638204 0.273441 -1.321886 0.049458 -0.028726 0.067698 0.088624 -0.049147 -0.040035 0.214504 -0.092824 -0.763677 -0.344306 0.063185 0.281122 22.452882 18.294475 0.521448 2.309665 18.448213 -8.419712 30.615958 -0.000010 9 C 8.942360 3.199400 12.625120 0.004688 35.929666 0.41980323E+03 0.97788047E+04 9.493190 6.863965 0.039248 2.010303 0.999486 27.715957 79.184690 0.624785 0.420858 -1.061905 0.031510 0.000524 0.073908 0.080346 0.021007 0.045725 -0.001372 -0.103685 -0.068746 -0.080252 0.012107 0.068145 11.267088 11.815790 -0.545204 -2.242641 5.299460 -2.212974 16.686013 -0.000006 10 C 7.907601 3.250590 0.133317 -0.005042 39.324563 0.46413412E+03 0.11132764E+05 10.275747 7.346949 -0.350435 1.884478 0.998370 28.796539 84.636288 0.585524 0.436116 -1.048092 0.056799 -0.026574 0.036753 0.072685 0.027370 0.045772 -0.007845 -0.079690 0.003386 -0.076364 0.027192 0.049172 12.251447 20.119373 -1.272912 -2.151817 5.847101 -1.337029 10.787866 -0.000005 11 C 9.121207 3.378566 11.145301 0.659235 23.518353 0.23687497E+03 0.48396007E+04 7.537853 5.479158 -0.114632 2.031665 0.999079 21.592387 60.070897 0.630777 0.475269 -1.017894 0.013609 0.035027 -0.097223 0.104232 0.046238 -0.002583 0.023677 -0.184181 -0.109275 -0.086177 -0.038220 0.124397 8.768311 11.063830 -1.593755 0.471940 4.664323 -1.290285 10.576781 -0.000003 12 C 6.412950 3.378566 0.146649 0.674016 24.891136 0.25582502E+03 0.53985788E+04 8.163191 5.904316 -0.699602 1.832148 0.997013 23.225112 68.537915 0.567992 0.511008 -0.986599 -0.103332 -0.015719 -0.011014 0.105100 -0.000062 -0.000698 -0.017985 -0.110663 -0.208276 -0.071438 -0.020609 0.092047 9.520018 11.289803 -0.540421 -0.091161 5.205949 -1.352061 12.064302 -0.000002 13 C 6.285202 9.623795 4.572773 0.659728 25.348578 0.25496049E+03 0.53801342E+04 8.275001 5.902682 -0.728533 1.824668 0.997426 23.238690 68.758145 0.566407 0.512457 -0.985104 0.004444 -0.097105 -0.008096 0.097543 -0.000274 -0.014876 -0.008825 0.118156 -0.205066 -0.071384 -0.023232 0.094616 9.709430 5.204498 0.165777 -1.503816 11.828565 0.319974 12.095225 -0.000002 14 C 6.719545 12.349684 2.373043 0.658895 23.867377 0.23470648E+03 0.47809903E+04 7.574293 5.425703 -0.118942 2.026203 0.998915 21.587010 59.831558 0.639286 0.470347 -1.021250 0.005168 0.008786 -0.104375 0.104872 -0.023326 0.016441 -0.012168 0.197155 -0.103429 -0.086129 -0.034445 0.120574 8.895069 4.407710 -0.085025 -1.487206 11.344937 0.366712 10.932560 -0.000004 15 C 6.502373 12.119327 3.826198 -0.032907 38.806595 0.45154856E+03 0.10690006E+05 9.966299 7.095446 0.101172 2.024198 0.999649 28.220622 80.745141 0.618794 0.418106 -1.065809 -0.016609 0.019603 0.072083 0.076525 -0.029474 0.017984 0.040367 0.078762 -0.030337 -0.074324 0.019666 0.054658 12.033227 5.698636 0.697148 -3.127405 12.061528 -2.822579 18.339518 -0.000007 16 C 6.336301 11.057126 4.679427 0.035638 37.064220 0.41930223E+03 0.98511444E+04 9.972375 7.037959 -0.473023 1.852161 0.998444 28.325326 83.660261 0.588503 0.442994 -1.039133 0.002282 0.056145 0.041896 0.070091 -0.017953 0.011070 0.021127 0.102449 -0.081684 -0.057760 -0.010729 0.068490 11.951071 5.630084 1.094068 -1.489299 19.990620 -1.509846 10.232510 -0.000001 17 C 2.554960 9.598200 7.372430 0.004688 35.929664 0.41980322E+03 0.97788043E+04 9.493190 6.863965 0.039249 2.010303 0.999486 27.715957 79.184690 0.624785 0.420858 -1.061905 0.031510 -0.000524 -0.073908 0.080346 -0.021007 -0.045724 -0.001372 -0.103685 -0.068746 -0.080252 0.012107 0.068145 11.267087 11.815789 0.545204 2.242639 5.299460 -2.212974 16.686013 -0.000006 18 C 1.520201 9.547010 6.532533 -0.005042 39.324565 0.46413418E+03 0.11132766E+05 10.275748 7.346949 -0.350436 1.884477 0.998370 28.796542 84.636302 0.585524 0.436116 -1.048091 0.056799 0.026574 -0.036753 0.072685 -0.027370 -0.045772 -0.007846 -0.079690 0.003386 -0.076364 0.027192 0.049172 12.251447 20.119373 1.272912 2.151817 5.847101 -1.337029 10.787867 -0.000005 19 C 2.733807 9.419034 8.852249 0.659235 23.518348 0.23687488E+03 0.48395984E+04 7.537851 5.479157 -0.114632 2.031665 0.999079 21.592388 60.070895 0.630777 0.475269 -1.017895 0.013609 -0.035027 0.097222 0.104232 -0.046238 0.002583 0.023677 -0.184181 -0.109275 -0.086177 -0.038220 0.124397 8.768309 11.063831 1.593756 -0.471939 4.664322 -1.290284 10.576773 -0.000003 20 C 0.025550 9.419034 6.519201 0.674016 24.891136 0.25582503E+03 0.53985790E+04 8.163191 5.904316 -0.699602 1.832149 0.997013 23.225112 68.537914 0.567992 0.511008 -0.986599 -0.103332 0.015719 0.011014 0.105100 0.000062 0.000698 -0.017985 -0.110663 -0.208276 -0.071438 -0.020609 0.092047 9.520018 11.289803 0.540421 0.091161 5.205949 -1.352060 12.064301 -0.000003 21 C 12.672602 3.173805 2.093077 0.659728 25.348577 0.25496049E+03 0.53801340E+04 8.275001 5.902682 -0.728533 1.824668 0.997426 23.238688 68.758134 0.566407 0.512457 -0.985104 0.004443 0.097105 0.008096 0.097543 0.000274 0.014876 -0.008825 0.118156 -0.205066 -0.071384 -0.023232 0.094616 9.709428 5.204498 -0.165777 1.503816 11.828564 0.319974 12.095224 -0.000002 22 C 0.332145 0.447916 4.292807 0.658895 23.867376 0.23470645E+03 0.47809897E+04 7.574293 5.425703 -0.118942 2.026203 0.998915 21.587009 59.831555 0.639286 0.470347 -1.021250 0.005168 -0.008786 0.104375 0.104872 0.023326 -0.016441 -0.012168 0.197155 -0.103429 -0.086129 -0.034445 0.120574 8.895069 4.407710 0.085025 1.487206 11.344937 0.366711 10.932559 -0.000004 23 C 0.114973 0.678273 2.839652 -0.032907 38.806605 0.45154869E+03 0.10690010E+05 9.966301 7.095448 0.101172 2.024198 0.999649 28.220620 80.745134 0.618794 0.418106 -1.065809 -0.016609 -0.019603 -0.072083 0.076525 0.029474 -0.017984 0.040367 0.078762 -0.030337 -0.074324 0.019666 0.054658 12.033230 5.698638 -0.697148 3.127407 12.061525 -2.822579 18.339527 -0.000007 24 C 12.723701 1.740474 1.986423 0.035638 37.064216 0.41930225E+03 0.98511446E+04 9.972374 7.037959 -0.473023 1.852161 0.998444 28.325326 83.660256 0.588504 0.442994 -1.039133 0.002281 -0.056145 -0.041896 0.070091 0.017953 -0.011070 0.021127 0.102449 -0.081683 -0.057760 -0.010729 0.068490 11.951069 5.630084 -1.094068 1.489299 19.990615 -1.509845 10.232508 -0.000002 25 C 10.219840 9.598200 0.706580 0.004688 35.929663 0.41980323E+03 0.97788046E+04 9.493189 6.863965 0.039248 2.010303 0.999486 27.715957 79.184688 0.624785 0.420858 -1.061905 -0.031510 0.000524 -0.073908 0.080346 -0.021007 0.045725 0.001372 -0.103685 -0.068746 -0.080252 0.012107 0.068145 11.267086 11.815789 0.545204 -2.242639 5.299460 2.212974 16.686011 -0.000006 26 C 11.254599 9.649390 13.198383 -0.005042 39.324561 0.46413412E+03 0.11132764E+05 10.275748 7.346949 -0.350435 1.884477 0.998370 28.796539 84.636291 0.585524 0.436116 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0.53801338E+04 8.275001 5.902682 -0.728533 1.824668 0.997426 23.238689 68.758141 0.566407 0.512457 -0.985104 -0.004444 -0.097105 0.008096 0.097543 0.000274 -0.014876 0.008825 0.118156 -0.205066 -0.071384 -0.023232 0.094616 9.709429 5.204498 -0.165777 -1.503816 11.828565 -0.319973 12.095224 -0.000002 30 C 12.442655 5.950884 10.958657 0.658895 23.867376 0.23470647E+03 0.47809902E+04 7.574293 5.425703 -0.118942 2.026203 0.998915 21.587010 59.831558 0.639286 0.470347 -1.021250 -0.005168 0.008786 0.104375 0.104872 0.023326 0.016441 0.012168 0.197155 -0.103429 -0.086129 -0.034445 0.120574 8.895069 4.407710 0.085025 -1.487206 11.344936 -0.366712 10.932559 -0.000004 31 C 12.659827 5.720527 9.505502 -0.032907 38.806592 0.45154851E+03 0.10690005E+05 9.966299 7.095446 0.101172 2.024198 0.999649 28.220620 80.745135 0.618794 0.418106 -1.065809 0.016609 0.019603 -0.072083 0.076525 0.029474 0.017984 -0.040367 0.078762 -0.030337 -0.074324 0.019666 0.054658 12.033227 5.698636 -0.697148 -3.127405 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0.057435 12.066896 7.865293 0.405722 3.148480 9.619657 4.603268 18.715738 -0.000009 81 O 8.891261 9.508617 2.666340 -0.620098 37.804646 0.55247262E+03 0.13362146E+05 8.919522 7.256543 0.400069 2.157885 0.997814 28.558027 75.116441 0.708534 0.357421 -1.141078 0.058780 0.037433 0.073227 0.101087 -0.002757 -0.028850 -0.029790 0.012765 -0.170432 -0.074145 0.028970 0.045174 10.076083 16.236056 1.046606 -3.502251 5.681574 -0.126716 8.310620 -0.000007 82 O 11.024652 10.110104 2.866315 -0.628949 42.543272 0.58255800E+03 0.14292196E+05 9.689688 7.505582 0.229972 2.107066 0.997054 28.601424 76.018608 0.688471 0.362628 -1.135816 -0.103153 0.018888 0.013168 0.105691 -0.013398 0.031891 -0.015328 -0.061435 -0.151772 -0.067552 0.004244 0.063308 11.331288 15.607729 3.076823 6.222852 7.095344 1.844791 11.290791 -0.000004 83 O 0.523767 9.815759 12.065188 -0.612769 44.040714 0.61391154E+03 0.15346708E+05 10.132243 7.826043 -0.058093 2.008708 0.995439 29.485397 80.582906 0.654918 0.374119 -1.120631 0.067209 -0.024068 0.074641 0.103284 0.015924 -0.027967 0.000067 -0.095509 0.032260 -0.065713 0.020039 0.045674 11.928000 10.458623 -0.163509 -5.508260 7.271120 2.246797 18.054257 -0.000005 84 O 0.600416 9.662188 0.959882 -0.712525 45.476048 0.68380294E+03 0.17546962E+05 10.235392 8.185825 0.083446 2.020978 0.997208 31.256036 86.322608 0.649546 0.367473 -1.126558 0.001073 -0.011347 -0.125308 0.125826 -0.007919 0.006382 0.017759 -0.151536 0.087338 -0.091187 0.021951 0.069236 11.563912 9.612774 0.181987 4.511906 7.608899 2.050354 17.470062 -0.000010 85 O 12.366006 7.128263 11.371940 -0.594786 38.829253 0.54169907E+03 0.13021090E+05 9.081424 7.186069 0.422864 2.179809 0.997940 27.818783 72.652299 0.712789 0.357483 -1.142443 0.029929 -0.061083 0.087176 0.110574 0.008958 0.009131 0.024737 0.035240 -0.199875 -0.073819 0.018792 0.055027 10.465027 5.702551 -1.024953 -1.016977 17.390074 3.640827 8.302454 -0.000008 86 O 12.429880 4.939874 11.718564 -0.636551 43.577354 0.59718889E+03 0.14744317E+05 9.879940 7.610608 0.167609 2.085502 0.996413 28.839049 76.928239 0.682079 0.363713 -1.134811 -0.005847 0.103008 0.023368 0.105787 0.017108 0.020134 -0.035562 0.028318 -0.115918 -0.065324 0.023577 0.041747 11.633832 6.504821 1.654760 -1.323679 15.741687 -7.073629 12.654986 -0.000008 87 O 0.102198 2.610710 7.585737 -0.639880 45.782783 0.66405970E+03 0.16866409E+05 10.326238 8.051632 0.031090 2.021427 0.996565 30.133496 82.006687 0.658717 0.366093 -1.130932 0.014494 -0.061753 0.065267 0.091013 0.007438 -0.017043 0.054048 0.104187 0.082577 -0.092072 0.032218 0.059855 12.260498 7.598274 -0.349537 -2.017053 11.207395 6.127914 17.975826 -0.000010 88 O 0.178847 2.636306 9.838795 -0.669320 46.156227 0.65024459E+03 0.16524779E+05 10.455128 8.075208 -0.050002 1.993903 0.996113 30.547804 84.752512 0.640893 0.376064 -1.116845 -0.001502 0.002249 -0.115062 0.115094 -0.011473 -0.002560 -0.008479 0.139558 0.080377 -0.084784 0.027349 0.057435 12.066901 7.865296 0.405722 -3.148481 9.619661 -4.603270 18.715745 -0.000009 89 O 2.503861 3.288983 3.999510 -0.620098 37.804648 0.55247272E+03 0.13362149E+05 8.919522 7.256543 0.400069 2.157885 0.997814 28.558030 75.116452 0.708534 0.357421 -1.141078 0.058780 -0.037433 -0.073227 0.101087 0.002757 0.028850 -0.029790 0.012764 -0.170432 -0.074145 0.028971 0.045174 10.076083 16.236055 -1.046606 3.502250 5.681575 -0.126716 8.310620 -0.000007 90 O 4.637252 2.687496 3.799534 -0.628949 42.543289 0.58255837E+03 0.14292207E+05 9.689691 7.505584 0.229972 2.107066 0.997054 28.601426 76.018617 0.688471 0.362628 -1.135816 -0.103153 -0.018887 -0.013168 0.105691 0.013398 -0.031891 -0.015328 -0.061435 -0.151772 -0.067552 0.004244 0.063309 11.331292 15.607731 -3.076822 -6.222857 7.095346 1.844791 11.290798 -0.000005 91 O 6.911167 2.981841 7.932361 -0.612769 44.040717 0.61391138E+03 0.15346704E+05 10.132244 7.826043 -0.058093 2.008708 0.995439 29.485397 80.582920 0.654918 0.374119 -1.120631 0.067209 0.024068 -0.074641 0.103284 -0.015924 0.027967 0.000067 -0.095508 0.032260 -0.065713 0.020039 0.045674 11.928002 10.458628 0.163509 5.508263 7.271120 2.246797 18.054259 -0.000005 92 O 6.987816 3.135412 5.705968 -0.712524 45.476007 0.68380214E+03 0.17546936E+05 10.235385 8.185819 0.083448 2.020979 0.997208 31.256021 86.322546 0.649546 0.367473 -1.126559 0.001074 0.011347 0.125308 0.125826 0.007919 -0.006382 0.017759 -0.151536 0.087338 -0.091187 0.021951 0.069236 11.563904 9.612765 -0.181987 -4.511902 7.608893 2.050352 17.470053 -0.000011 93 O 5.978606 5.669337 8.625610 -0.594786 38.829262 0.54169921E+03 0.13021094E+05 9.081426 7.186070 0.422864 2.179808 0.997940 27.818784 72.652307 0.712789 0.357483 -1.142443 0.029929 0.061083 -0.087176 0.110574 -0.008958 -0.009131 0.024737 0.035240 -0.199875 -0.073819 0.018792 0.055027 10.465029 5.702553 1.024953 1.016977 17.390078 3.640828 8.302457 -0.000008 94 O 6.042480 7.857726 8.278986 -0.636551 43.577356 0.59718890E+03 0.14744318E+05 9.879941 7.610608 0.167610 2.085502 0.996413 28.839048 76.928238 0.682079 0.363713 -1.134811 -0.005847 -0.103008 -0.023368 0.105787 -0.017108 -0.020134 -0.035562 0.028318 -0.115919 -0.065324 0.023577 0.041747 11.633833 6.504822 -1.654760 1.323680 15.741688 -7.073630 12.654988 -0.000009 95 O 6.489598 10.186890 12.411813 -0.639880 45.782760 0.66405930E+03 0.16866396E+05 10.326233 8.051628 0.031091 2.021428 0.996565 30.133494 82.006667 0.658717 0.366093 -1.130932 0.014494 0.061753 -0.065267 0.091013 -0.007438 0.017043 0.054048 0.104187 0.082576 -0.092072 0.032218 0.059854 12.260492 7.598270 0.349536 2.017052 11.207390 6.127910 17.975817 -0.000010 96 O 6.566247 10.161294 10.158755 -0.669320 46.156238 0.65024478E+03 0.16524785E+05 10.455131 8.075210 -0.050002 1.993903 0.996113 30.547806 84.752524 0.640892 0.376064 -1.116845 -0.001502 -0.002250 0.115062 0.115094 0.011473 0.002560 -0.008479 0.139558 0.080377 -0.084784 0.027349 0.057435 12.066903 7.865298 -0.405722 3.148482 9.619663 -4.603271 18.715750 -0.000009 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -0.000576 The total net atomic charge of the unit cell is 0.000002 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= 106408 The rms potential error without charges in kcal/mol is= 12.85843 The rms potential error with partial charges in kcal/mol is= 4.41139 The RRMSE value at monopole order= 0.34307 The rms potential error with partial charges and cloud penetration in kcal/mol is= 4.39219 The RRMSE value at monopole order with cloud penetration is= 0.34158 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 1.07184 The RRMSE value at dipole order= 0.08336 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 1.05145 The RRMSE value at dipole order with cloud penetration= 0.08177 ****************************************************** 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.