119 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 10.148000 0.000000 0.000000 }, { 0.717188 10.860846 0.000000 }, { 2.565860 2.531406 13.348011 }] Gd 7.473943 1.350187 2.719524 1.945899 Gd 5.957105 12.042065 10.628487 1.945941 Mn 0.358594 5.430423 0.000000 1.015201 H 8.188417 8.334339 5.639535 0.136615 H 7.945652 4.469753 4.635764 0.141938 H 8.064485 7.283854 1.772616 0.122795 H 8.864138 7.819985 10.063065 0.127328 H 9.081229 6.949376 12.161373 0.091502 H 8.737686 3.334918 10.798541 0.089984 H 8.473736 4.093849 8.666864 0.122019 H 2.399226 1.485079 2.928554 0.126470 H 10.556732 2.885605 6.121398 0.135228 H 4.401767 2.780826 6.158772 0.147048 H 12.025124 7.224624 8.361194 0.139767 H 12.377401 8.339770 10.312673 0.090195 H 12.382601 5.027911 12.332227 0.094114 H 12.137946 3.792022 10.414118 0.134199 H 7.882199 5.151304 6.900922 0.309556 H 2.953784 3.278945 8.218370 0.307240 H 5.242631 5.057913 7.708476 0.136616 H 5.485396 8.922499 8.712247 0.141939 H 5.366563 6.108398 11.575395 0.122793 H 4.566910 5.572267 3.284946 0.127336 H 4.349819 6.442876 1.186638 0.091511 H 4.693362 10.057334 2.549470 0.089991 H 4.957312 9.298403 4.681147 0.122027 H 11.031822 11.907173 10.419457 0.126470 H 2.874316 10.506647 7.226613 0.135229 H 9.029281 10.611426 7.189239 0.147049 H 1.405924 6.167628 4.986817 0.139771 H 1.053647 5.052482 3.035338 0.090199 H 1.048447 8.364341 1.015784 0.094123 H 1.293102 9.600230 2.933893 0.134205 H 5.548849 8.240948 6.447089 0.309559 H 10.477264 10.113307 5.129641 0.307241 C 8.180184 9.459976 3.299628 0.589463 C 8.119879 8.017221 3.646677 -0.000465 C 8.147562 7.671275 4.989487 -0.222741 C 8.111523 6.338933 5.363231 0.281937 C 8.014835 5.363218 4.387491 -0.196527 C 8.019142 5.704639 3.038007 -0.029970 C 8.067299 7.045017 2.672272 -0.154542 C 8.061083 4.659758 1.978175 0.674008 C 8.599668 6.693115 7.740512 0.500945 C 8.662647 6.058810 9.103344 0.004395 C 8.835497 6.898381 10.185867 -0.162379 C 8.965793 6.368144 11.444585 0.077563 C 8.759740 4.252039 10.646374 0.087753 C 8.609944 4.697929 9.360960 -0.181351 C 4.915840 1.782049 3.801514 0.588895 C 3.595272 2.072300 4.432874 -0.002689 C 2.404800 1.835414 3.790835 -0.141344 C 1.203654 2.123272 4.438214 -0.019948 C 1.211514 2.685890 5.698266 -0.193032 C 2.408430 2.953586 6.330962 0.266764 C 3.596127 2.628867 5.718288 -0.157566 C 10.024143 1.873174 3.789500 0.574131 C 11.828304 4.669641 7.865983 0.488881 C 12.067707 5.375361 9.164744 0.046098 C 12.122675 6.752083 9.156736 -0.125430 C 12.323016 7.411959 10.334030 0.088398 C 12.341269 5.472508 11.515329 0.105050 C 12.175320 4.720127 10.371405 -0.157481 C 5.250864 3.932276 10.048383 0.589465 C 5.311169 5.375031 9.701334 -0.000462 C 5.283486 5.720977 8.358524 -0.222737 C 5.319525 7.053319 7.984780 0.281938 C 5.416213 8.029034 8.960520 -0.196526 C 5.411906 7.687613 10.310004 -0.029968 C 5.363749 6.347235 10.675739 -0.154535 C 5.369965 8.732494 11.369836 0.674012 C 4.831380 6.699137 5.607499 0.500945 C 4.768401 7.333442 4.244667 0.004401 C 4.595551 6.493871 3.162144 -0.162375 C 4.465255 7.024108 1.903426 0.077569 C 4.671308 9.140213 2.701637 0.087758 C 4.821104 8.694323 3.987051 -0.181348 C 8.515208 11.610203 9.546497 0.588899 C 9.835776 11.319952 8.915137 -0.002687 C 11.026248 11.556838 9.557176 -0.141337 C 12.227394 11.268980 8.909797 -0.019946 C 2.071534 10.706362 7.649745 -0.193031 C 11.022618 10.438666 7.017049 0.266765 C 9.834921 10.763385 7.629723 -0.157562 C 3.406905 11.519078 9.558511 0.574134 C 1.602744 8.722611 5.482028 0.488881 C 1.363341 8.016891 4.183267 0.046100 C 1.308373 6.640169 4.191275 -0.125427 C 1.108032 5.980293 3.013981 0.088401 C 1.089779 7.919744 1.832682 0.105048 C 1.255728 8.672125 2.976606 -0.157481 N 8.159957 5.943714 6.715384 -0.420874 N 8.934990 5.052519 11.688853 -0.280248 N 2.438554 3.590164 7.603027 -0.417598 N 12.444388 6.799957 11.516664 -0.277642 N 5.271091 7.448538 6.632627 -0.420875 N 4.496058 8.339733 1.659158 -0.280244 N 10.992494 9.802088 5.744984 -0.417595 N 0.986660 6.592295 1.831347 -0.277640 O 7.865544 9.851315 2.150365 -0.646372 O 8.569887 10.288662 4.147227 -0.623213 O 8.608828 4.919885 0.892982 -0.591781 O 7.519165 3.546324 2.229118 -0.680061 O 8.934373 7.843557 7.621714 -0.459996 O 5.014438 1.544889 2.568157 -0.645555 O 5.960407 1.785704 4.502284 -0.609473 O 9.951741 1.500539 2.574831 -0.678568 O 8.974210 2.052456 4.454231 -0.595381 O 10.992494 5.117308 7.082455 -0.471647 O 5.565504 3.540937 11.197646 -0.646375 O 4.861161 3.103590 9.200784 -0.623214 O 4.822220 8.472367 12.455029 -0.591783 O 5.911883 9.845928 11.118893 -0.680067 O 4.496675 5.548695 5.726297 -0.459989 O 8.416610 11.847363 10.779854 -0.645555 O 7.470641 11.606548 8.845727 -0.609473 O 3.479307 11.891713 10.773180 -0.678567 O 4.456838 11.339796 8.893780 -0.595381 O 2.438554 8.274944 6.265556 -0.471644 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 Gd 7.473943 1.350187 2.719524 1.945899 161.098774 0.38761055E+04 0.14122204E+06 20.346394 17.376566 1.246000 2.113906 0.996883 82.295154 206.378540 0.575487 0.292122 -1.296580 -0.018563 0.027272 -0.011118 0.034813 -0.018721 -0.004801 0.013934 -0.020521 0.400088 -0.088071 -0.046490 0.134561 23.636651 24.837902 2.234148 -0.313450 32.767387 -4.316024 13.304663 0.000878 2 Gd 5.957105 12.042065 10.628487 1.945941 161.093522 0.38759469E+04 0.14121466E+06 20.345852 17.376116 1.246122 2.113946 0.996883 82.294402 206.374741 0.575500 0.292118 -1.296585 0.018563 -0.027272 0.011106 0.034809 -0.018720 -0.004800 0.013933 -0.020523 0.400050 -0.088064 -0.046484 0.134548 23.636008 24.837160 2.234096 -0.313432 32.766536 -4.315903 13.304327 0.000878 3 Mn 0.358594 5.430423 0.000000 1.015201 163.248039 0.33335444E+04 0.12135707E+06 23.116743 18.044702 0.605309 1.985676 0.999402 51.782927 146.435262 0.459328 0.366290 -1.180891 -0.000000 -0.000002 -0.000000 0.000002 -0.207693 0.072582 -0.299607 -0.233115 -0.570273 -0.354195 -0.114046 0.468242 28.774035 22.982258 4.131647 -5.441389 17.827193 10.468959 45.512655 4.802203 4 H 8.188417 8.334339 5.639535 0.136615 0.935157 0.71468536E+01 0.69251827E+02 1.662673 1.630138 -1.287716 2.274276 0.995816 3.691526 10.787473 0.453341 1.394329 -0.683470 0.001271 0.029706 0.024058 0.038247 -0.004456 -0.005943 0.008848 -0.018872 -0.006157 -0.012006 -0.004840 0.016846 1.658745 1.431227 0.067871 0.053629 1.724870 0.215180 1.820139 0.000010 5 H 7.945652 4.469753 4.635764 0.141938 0.893135 0.65123487E+01 0.61579371E+02 1.612570 1.556930 -1.154776 2.352022 0.996489 3.493164 10.044084 0.464063 1.395828 -0.684112 -0.005334 -0.034710 0.011822 0.037053 0.003361 -0.002033 -0.008612 -0.010173 0.024246 -0.010161 -0.004248 0.014409 1.623164 1.352874 0.008916 -0.007752 2.076575 -0.093632 1.440043 0.000004 6 H 8.064485 7.283854 1.772616 0.122795 1.138254 0.90344863E+01 0.91950395E+02 1.839504 1.791247 -1.251793 2.291969 0.994885 3.684232 10.697727 0.451874 1.331800 -0.697934 -0.006710 0.013695 -0.038676 0.041574 0.003398 0.004646 -0.005578 -0.009041 0.049623 -0.015173 -0.003240 0.018413 1.843254 1.540711 -0.020707 -0.004200 1.652668 -0.098767 2.336383 0.000118 7 H 8.864138 7.819985 10.063065 0.127328 0.939983 0.71043781E+01 0.68021534E+02 1.610758 1.582430 -0.972567 2.424968 0.998539 3.429024 9.625601 0.483985 1.321764 -0.699956 -0.001554 0.038753 -0.001011 0.038797 -0.000111 0.003456 0.007156 -0.028308 -0.010994 -0.013769 -0.004578 0.018347 1.592729 1.366304 0.000689 0.002390 1.993557 -0.095582 1.418327 -0.000008 8 H 9.081229 6.949376 12.161373 0.091502 1.067192 0.74443772E+01 0.71306410E+02 1.685762 1.564552 -0.746516 2.517564 0.999683 3.352298 9.071897 0.518589 1.233056 -0.720293 0.004102 0.028653 0.035411 0.045736 0.001323 0.000458 0.003948 -0.029103 0.025515 -0.018867 0.005363 0.013504 1.746579 1.387741 0.067929 0.156621 1.635370 0.525503 2.216627 -0.000198 9 H 8.737686 3.334918 10.798541 0.089984 1.115346 0.78773879E+01 0.77598335E+02 1.821703 1.673199 -1.002271 2.395632 0.997089 3.694650 10.610003 0.466543 1.332736 -0.696687 -0.003899 -0.041986 0.011389 0.043677 -0.003555 0.003067 -0.005114 -0.021361 0.023747 -0.015436 0.002190 0.013246 1.883465 1.451917 0.048162 -0.004378 2.724927 -0.174424 1.473552 0.000005 10 H 8.473736 4.093849 8.666864 0.122019 0.914883 0.68046517E+01 0.64302797E+02 1.570984 1.540987 -0.767414 2.523637 0.999543 3.333940 9.226713 0.495289 1.308649 -0.703348 -0.006431 -0.026756 -0.026886 0.038472 0.003151 0.005257 0.006058 -0.019342 0.028272 -0.015669 0.000745 0.014924 1.561796 1.349877 0.029120 0.055622 1.647356 0.233979 1.688155 -0.000002 11 H 2.399226 1.485079 2.928554 0.126470 1.124409 0.85333449E+01 0.85011309E+02 1.773075 1.699679 -1.281414 2.282538 0.994844 3.524636 9.892298 0.484287 1.269538 -0.711393 0.000362 -0.014035 -0.038383 0.040870 -0.000157 -0.000441 0.009497 0.002260 0.032135 -0.010699 -0.004237 0.014935 1.779961 1.617953 -0.019439 -0.005141 1.648824 0.309432 2.073105 0.000035 12 H 10.556732 2.885605 6.121398 0.135228 0.959502 0.73081611E+01 0.71136684E+02 1.688882 1.646861 -1.307952 2.274209 0.995030 3.651308 10.657697 0.452151 1.391673 -0.684511 -0.034642 0.007356 0.017436 0.039474 -0.005447 -0.008876 0.001791 0.021416 0.018401 -0.015087 -0.001613 0.016700 1.693502 1.973839 -0.103646 -0.211024 1.543924 0.139359 1.562744 -0.000007 13 H 4.401767 2.780826 6.158772 0.147048 0.931654 0.67587942E+01 0.64464626E+02 1.658522 1.586853 -1.142553 2.367286 0.996299 3.458523 9.966679 0.459641 1.397125 -0.684391 0.034574 0.005180 0.019594 0.040076 0.003748 0.008880 0.003763 0.014377 0.009933 -0.010064 -0.004507 0.014571 1.679778 2.022538 0.108141 0.216472 1.467149 0.127291 1.549647 -0.000005 14 H 12.025124 7.224624 8.361194 0.139767 0.858278 0.62660686E+01 0.59143446E+02 1.609000 1.556913 -1.298215 2.277520 0.994671 3.696572 10.894363 0.447332 1.450657 -0.672271 -0.004497 0.018077 -0.029719 0.035074 -0.003705 0.000673 0.000113 -0.014490 0.009970 -0.009834 0.003358 0.006477 1.614971 1.325821 -0.034447 0.092739 1.560726 -0.360862 1.958365 0.000007 15 H 12.377401 8.339770 10.312673 0.090195 1.005991 0.73591503E+01 0.70948035E+02 1.671287 1.596845 -0.868342 2.460019 0.998588 3.530992 9.883916 0.488950 1.299359 -0.704304 -0.000484 0.045735 -0.008091 0.046448 0.002902 0.002008 -0.000549 -0.024857 0.015585 -0.015564 0.005378 0.010186 1.681640 1.361026 0.070929 0.025436 2.289760 -0.011066 1.394134 0.001038 16 H 12.382601 5.027911 12.332227 0.094114 1.099213 0.79166490E+01 0.77234114E+02 1.741021 1.632441 -0.762176 2.515356 0.999574 3.413891 9.414569 0.497363 1.262307 -0.713961 0.000174 -0.029110 0.039453 0.049030 0.001765 0.004787 -0.007369 -0.033607 0.020280 -0.021280 0.003067 0.018213 1.787914 1.380918 -0.013056 0.030020 1.571483 -0.346496 2.411340 0.000692 17 H 12.137946 3.792022 10.414118 0.134199 0.923069 0.66951075E+01 0.63582427E+02 1.633051 1.567367 -1.015951 2.412922 0.997323 3.475396 9.930435 0.468718 1.375989 -0.688342 -0.002533 -0.037105 0.003623 0.037368 0.004818 0.000578 -0.001530 -0.022801 0.018996 -0.015578 0.005805 0.009773 1.648501 1.343743 0.024043 -0.008475 2.209275 0.031299 1.392484 0.000031 18 H 7.882199 5.151304 6.900922 0.309556 0.520437 0.33549489E+01 0.26993078E+02 1.160024 1.148007 -1.061750 2.500094 0.999890 2.476487 6.662064 0.516779 1.473108 -0.672039 -0.013008 -0.035510 0.002970 0.037934 0.014155 0.003482 0.000001 -0.026563 0.004180 -0.020573 0.001747 0.018825 1.159092 1.078113 0.085752 -0.019119 1.247313 -0.106450 1.151849 0.000001 19 H 2.953784 3.278945 8.218370 0.307240 0.497337 0.31285087E+01 0.25258221E+02 1.205238 1.169921 -1.222350 2.400010 0.999164 2.872326 8.287722 0.462417 1.640617 -0.640642 0.017192 -0.014466 0.016335 0.027779 -0.012406 -0.000474 0.003882 -0.012581 0.023857 -0.017990 0.005324 0.012666 1.215496 1.222004 -0.098158 0.205370 1.140606 -0.067972 1.283876 0.000015 20 H 5.242631 5.057913 7.708476 0.136616 0.935149 0.71467745E+01 0.69250866E+02 1.662664 1.630129 -1.287701 2.274285 0.995816 3.691504 10.787392 0.453342 1.394329 -0.683470 -0.001270 -0.029707 -0.024058 0.038247 -0.004457 -0.005943 0.008848 -0.018872 -0.006156 -0.012005 -0.004841 0.016846 1.658736 1.431220 0.067870 0.053629 1.724860 0.215179 1.820128 0.000010 21 H 5.485396 8.922499 8.712247 0.141939 0.893141 0.65123978E+01 0.61579945E+02 1.612575 1.556935 -1.154772 2.352022 0.996489 3.493177 10.044127 0.464063 1.395825 -0.684112 0.005335 0.034709 -0.011821 0.037053 0.003361 -0.002033 -0.008612 -0.010172 0.024246 -0.010161 -0.004248 0.014409 1.623169 1.352878 0.008916 -0.007752 2.076582 -0.093633 1.440047 0.000004 22 H 5.366563 6.108398 11.575395 0.122793 1.138244 0.90343831E+01 0.91949120E+02 1.839498 1.791241 -1.251782 2.291976 0.994885 3.684214 10.697676 0.451873 1.331806 -0.697933 0.006711 -0.013696 0.038676 0.041575 0.003397 0.004646 -0.005578 -0.009041 0.049624 -0.015173 -0.003241 0.018413 1.843248 1.540705 -0.020707 -0.004200 1.652662 -0.098767 2.336375 0.000118 23 H 4.566910 5.572267 3.284946 0.127336 0.939975 0.71042996E+01 0.68020591E+02 1.610748 1.582420 -0.972553 2.424976 0.998539 3.429004 9.625529 0.483987 1.321762 -0.699957 0.001555 -0.038753 0.001011 0.038798 -0.000111 0.003456 0.007156 -0.028308 -0.010995 -0.013769 -0.004578 0.018347 1.592719 1.366296 0.000689 0.002390 1.993542 -0.095581 1.418319 -0.000008 24 H 4.349819 6.442876 1.186638 0.091511 1.067183 0.74442991E+01 0.71305468E+02 1.685750 1.564542 -0.746503 2.517571 0.999683 3.352281 9.071836 0.518591 1.233053 -0.720294 -0.004101 -0.028654 -0.035411 0.045737 0.001323 0.000458 0.003948 -0.029103 0.025513 -0.018867 0.005362 0.013505 1.746567 1.387733 0.067928 0.156619 1.635358 0.525496 2.216608 -0.000198 25 H 4.693362 10.057334 2.549470 0.089991 1.115347 0.78774056E+01 0.77598583E+02 1.821706 1.673201 -1.002279 2.395628 0.997089 3.694658 10.610044 0.466542 1.332737 -0.696686 0.003900 0.041985 -0.011388 0.043677 -0.003555 0.003067 -0.005114 -0.021361 0.023747 -0.015436 0.002190 0.013246 1.883468 1.451919 0.048162 -0.004378 2.724931 -0.174424 1.473554 0.000005 26 H 4.957312 9.298403 4.681147 0.122027 0.914881 0.68046324E+01 0.64302586E+02 1.570981 1.540984 -0.767416 2.523638 0.999543 3.333937 9.226711 0.495290 1.308649 -0.703347 0.006431 0.026756 0.026886 0.038472 0.003151 0.005257 0.006058 -0.019341 0.028272 -0.015669 0.000744 0.014924 1.561793 1.349875 0.029120 0.055622 1.647353 0.233978 1.688152 -0.000002 27 H 11.031822 11.907173 10.419457 0.126470 1.124388 0.85331402E+01 0.85008742E+02 1.773054 1.699659 -1.281390 2.282552 0.994844 3.524592 9.892137 0.484290 1.269539 -0.711393 -0.000362 0.014036 0.038383 0.040871 -0.000157 -0.000441 0.009497 0.002260 0.032134 -0.010699 -0.004237 0.014936 1.779939 1.617933 -0.019439 -0.005141 1.648805 0.309427 2.073080 0.000035 28 H 2.874316 10.506647 7.226613 0.135229 0.959510 0.73082440E+01 0.71137683E+02 1.688890 1.646868 -1.307955 2.274205 0.995030 3.651329 10.657768 0.452151 1.391669 -0.684512 0.034642 -0.007355 -0.017436 0.039473 -0.005446 -0.008876 0.001791 0.021416 0.018401 -0.015086 -0.001613 0.016699 1.693510 1.973848 -0.103646 -0.211026 1.543931 0.139360 1.562750 -0.000007 29 H 9.029281 10.611426 7.189239 0.147049 0.931652 0.67587803E+01 0.64464454E+02 1.658520 1.586850 -1.142550 2.367287 0.996299 3.458517 9.966655 0.459642 1.397124 -0.684392 -0.034574 -0.005179 -0.019594 0.040076 0.003748 0.008880 0.003763 0.014376 0.009933 -0.010063 -0.004507 0.014570 1.679776 2.022536 0.108141 0.216472 1.467147 0.127291 1.549644 -0.000005 30 H 1.405924 6.167628 4.986817 0.139771 0.858277 0.62660516E+01 0.59143252E+02 1.608997 1.556911 -1.298219 2.277519 0.994671 3.696567 10.894349 0.447332 1.450657 -0.672271 0.004496 -0.018077 0.029719 0.035074 -0.003706 0.000673 0.000113 -0.014489 0.009970 -0.009834 0.003358 0.006476 1.614969 1.325820 -0.034447 0.092739 1.560724 -0.360861 1.958362 0.000007 31 H 1.053647 5.052482 3.035338 0.090199 1.005984 0.73590903E+01 0.70947325E+02 1.671281 1.596840 -0.868345 2.460019 0.998588 3.530979 9.883877 0.488950 1.299361 -0.704304 0.000483 -0.045736 0.008091 0.046448 0.002902 0.002007 -0.000549 -0.024858 0.015585 -0.015564 0.005378 0.010186 1.681634 1.361022 0.070929 0.025436 2.289750 -0.011066 1.394130 0.001038 32 H 1.048447 8.364341 1.015784 0.094123 1.099215 0.79166760E+01 0.77234449E+02 1.741021 1.632442 -0.762174 2.515356 0.999574 3.413899 9.414598 0.497364 1.262304 -0.713962 -0.000176 0.029110 -0.039452 0.049029 0.001764 0.004788 -0.007369 -0.033607 0.020280 -0.021280 0.003067 0.018213 1.787914 1.380919 -0.013056 0.030020 1.571483 -0.346495 2.411340 0.000692 33 H 1.293102 9.600230 2.933893 0.134205 0.923071 0.66951360E+01 0.63582780E+02 1.633054 1.567370 -1.015961 2.412918 0.997322 3.475406 9.930478 0.468718 1.375988 -0.688342 0.002532 0.037105 -0.003623 0.037367 0.004818 0.000578 -0.001529 -0.022801 0.018996 -0.015577 0.005805 0.009772 1.648504 1.343746 0.024043 -0.008475 2.209279 0.031299 1.392487 0.000031 34 H 5.548849 8.240948 6.447089 0.309559 0.520438 0.33549633E+01 0.26993222E+02 1.160025 1.148009 -1.061748 2.500094 0.999890 2.476493 6.662083 0.516780 1.473105 -0.672040 0.013009 0.035510 -0.002970 0.037934 0.014155 0.003482 0.000001 -0.026563 0.004180 -0.020573 0.001747 0.018825 1.159093 1.078115 0.085752 -0.019119 1.247314 -0.106450 1.151851 0.000001 35 H 10.477264 10.113307 5.129641 0.307241 0.497336 0.31285016E+01 0.25258151E+02 1.205237 1.169920 -1.222351 2.400010 0.999164 2.872323 8.287713 0.462417 1.640618 -0.640642 -0.017192 0.014467 -0.016335 0.027779 -0.012406 -0.000474 0.003882 -0.012581 0.023857 -0.017990 0.005324 0.012666 1.215494 1.222003 -0.098158 0.205370 1.140605 -0.067972 1.283875 0.000015 36 C 8.180184 9.459976 3.299628 0.589463 21.615312 0.25621953E+03 0.53626554E+04 7.248003 5.728618 -0.147039 2.001112 0.999550 23.001169 65.725630 0.609284 0.480307 -1.010657 -0.010923 0.045423 -0.007882 0.047378 -0.017984 -0.032620 0.031405 0.157243 0.029340 -0.093478 0.001205 0.092273 8.171995 5.053276 0.649683 1.246005 12.513550 -1.267587 6.949158 -0.000041 37 C 8.119879 8.017221 3.646677 -0.000465 33.522648 0.44684304E+03 0.10588117E+05 9.228269 7.208094 -0.288325 1.917427 0.998426 27.783537 80.449297 0.592823 0.436031 -1.050979 -0.009770 -0.041112 0.014237 0.044591 -0.002611 0.017549 0.006198 0.010062 0.070565 -0.021079 -0.010913 0.031992 10.507085 5.459642 0.378305 0.041204 15.417789 -0.699610 10.643825 -0.000285 38 C 8.147562 7.671275 4.989487 -0.222741 32.534505 0.51761471E+03 0.12814864E+05 9.071421 7.775345 -0.370754 1.842184 0.998115 31.955359 96.797349 0.564852 0.437990 -1.042381 0.009270 0.020222 -0.019876 0.029832 -0.013186 0.005352 0.022229 0.050208 -0.018370 -0.040501 0.009083 0.031418 9.670089 5.677306 0.345232 0.032764 10.942381 -2.737292 12.390578 0.001077 39 C 8.111523 6.338933 5.363231 0.281937 28.115908 0.34791158E+03 0.77743366E+04 8.354890 6.448622 -0.135430 1.992473 0.999242 24.722002 70.411583 0.611527 0.448225 -1.039674 0.018304 -0.019983 0.077879 0.082459 0.014706 0.014398 -0.018660 -0.049365 0.145435 -0.056460 0.000793 0.055667 9.483365 4.884098 -0.013310 0.464296 8.781630 -0.582744 14.784366 -0.000129 40 C 8.014835 5.363218 4.387491 -0.196527 32.336578 0.47615064E+03 0.11497026E+05 8.930923 7.385657 -0.047452 1.962566 0.997792 30.325168 89.496901 0.590473 0.429601 -1.051785 -0.011540 -0.005807 -0.028989 0.031737 -0.003982 0.001298 -0.040933 0.041055 -0.070513 -0.057757 0.023696 0.034061 9.685791 5.252329 0.129450 0.005103 9.947363 1.892065 13.857682 0.001098 41 C 8.019142 5.704639 3.038007 -0.029970 35.043082 0.46759375E+03 0.11150916E+05 9.323614 7.218573 -0.109203 1.966892 0.999149 27.864900 79.644789 0.614609 0.417893 -1.067474 -0.018998 0.033238 0.050074 0.063033 0.017458 0.002071 -0.018963 -0.002778 -0.010869 -0.026401 0.000643 0.025758 10.765950 5.303420 -0.067523 -0.511373 13.329286 3.315037 13.665146 0.000530 42 C 8.067299 7.045017 2.672272 -0.154542 31.325231 0.48436410E+03 0.11832829E+05 8.917697 7.576914 -0.444618 1.821549 0.998165 31.616674 96.155062 0.564086 0.444472 -1.035175 -0.021693 0.003902 0.018562 0.028816 -0.003904 0.018921 -0.025209 0.057867 0.028064 -0.045548 0.003917 0.041631 9.555097 5.550474 -0.005598 -0.119488 13.163328 1.944647 9.951490 0.000545 43 C 8.061083 4.659758 1.978175 0.674008 22.763830 0.23028756E+03 0.46957128E+04 7.534300 5.485959 -0.238953 1.997117 0.998892 21.628941 61.117371 0.612928 0.490079 -1.005005 -0.025734 -0.056500 -0.065481 0.090235 -0.048027 0.064574 -0.041872 0.113443 -0.053835 -0.077350 -0.046185 0.123535 8.838242 5.737132 1.612372 -2.133042 10.050334 1.586625 10.727259 0.009359 44 C 8.599668 6.693115 7.740512 0.500945 22.803912 0.27973447E+03 0.59573021E+04 7.438347 5.940535 -0.256034 1.967471 0.998939 23.200184 65.874854 0.607947 0.473082 -1.019171 0.009270 0.020935 -0.065432 0.069323 -0.025143 -0.008139 0.017980 0.048694 0.013155 -0.041364 0.002090 0.039274 8.198077 5.308330 0.949905 1.374984 7.241825 -0.992515 12.044077 0.000008 45 C 8.662647 6.058810 9.103344 0.004395 31.848938 0.46460130E+03 0.11100965E+05 8.909634 7.339455 -0.409945 1.872026 0.998147 28.040334 81.155537 0.589586 0.434789 -1.053218 0.009827 -0.012879 0.048850 0.051466 0.007686 -0.005345 0.004912 0.007625 -0.043701 -0.017667 0.001666 0.016001 9.771372 5.558319 -0.067498 0.803331 9.563152 -2.197961 14.192645 0.000035 46 C 8.835497 6.898381 10.185867 -0.162379 28.240402 0.46245205E+03 0.11101640E+05 8.177181 7.306716 -0.078386 1.946330 0.999290 30.253966 89.463472 0.589355 0.432921 -1.048195 -0.006661 -0.013438 -0.002682 0.015236 -0.000002 -0.005981 0.015685 -0.011206 -0.112870 -0.041977 0.013690 0.028287 8.434103 5.378376 -0.078305 1.036717 7.971235 -0.133637 11.952698 -0.000076 47 C 8.965793 6.368144 11.444585 0.077563 23.827358 0.34445625E+03 0.76803624E+04 7.331344 6.323921 0.082690 2.041864 0.999080 26.468286 75.380680 0.630940 0.435382 -1.046928 -0.011898 -0.028927 -0.006377 0.031922 0.008601 -0.013977 0.043465 0.064259 -0.059321 -0.066820 0.021775 0.045046 7.680803 4.678026 0.149480 1.033661 7.811111 0.477747 10.553272 -0.000233 48 C 8.759740 4.252039 10.646374 0.087753 24.378835 0.34528788E+03 0.77387646E+04 7.541086 6.400685 -0.095901 1.988505 0.998165 26.764133 77.567379 0.614204 0.444941 -1.036520 -0.017737 0.035505 0.014764 0.042346 -0.003693 -0.020698 -0.014068 0.031595 -0.169785 -0.063458 0.015251 0.048207 7.900107 4.721645 0.393003 0.680037 10.012025 -0.256435 8.966651 -0.000022 49 C 8.609944 4.697929 9.360960 -0.181351 28.733673 0.47038946E+03 0.11334643E+05 8.248158 7.365088 -0.015796 1.967171 0.998645 30.404277 89.929308 0.587795 0.432444 -1.049011 -0.005241 0.006894 0.010138 0.013333 0.013422 -0.004126 0.036953 0.004829 -0.023171 -0.043309 0.007285 0.036024 8.471379 5.406358 0.026020 0.485417 9.945923 -1.816066 10.061857 0.000096 50 C 4.915840 1.782049 3.801514 0.588895 22.737533 0.25601393E+03 0.53264842E+04 7.415524 5.666769 0.062348 2.075170 0.999785 22.412507 62.661755 0.625879 0.470369 -1.021827 0.037268 -0.002248 -0.017708 0.041322 0.028169 0.032186 -0.021320 -0.185130 -0.072579 -0.100879 -0.010049 0.110927 8.614348 13.268476 -1.501705 -2.195202 5.052719 1.149955 7.521851 0.000017 51 C 3.595272 2.072300 4.432874 -0.002689 36.144733 0.42481802E+03 0.98529014E+04 9.429434 6.831239 0.106884 2.047341 0.999294 26.649346 74.183974 0.641088 0.411934 -1.075427 -0.031062 0.019685 0.023622 0.043708 0.002566 0.011912 0.003349 -0.004985 0.054798 -0.015986 -0.006990 0.022976 11.254407 17.321045 -1.344204 -2.352065 6.797119 2.856456 9.645058 -0.000012 52 C 2.404800 1.835414 3.790835 -0.141344 32.904388 0.44862605E+03 0.10674840E+05 8.990790 7.143604 -0.021511 1.957841 0.999580 30.161876 88.432122 0.603459 0.426561 -1.053409 -0.002593 0.009164 0.013266 0.016331 0.003208 -0.005453 -0.004456 -0.059174 0.058615 -0.039987 0.015268 0.024720 9.968641 15.558695 -0.246351 -0.247846 6.253111 1.807613 8.094115 0.000123 53 C 1.203654 2.123272 4.438214 -0.019948 35.928671 0.44984389E+03 0.10607775E+05 9.428722 7.065524 0.057097 2.024559 0.999364 27.362888 77.376431 0.624145 0.416158 -1.070254 0.038152 0.008469 0.024347 0.046044 -0.004006 -0.011746 0.009266 0.004389 0.047443 -0.013094 -0.010879 0.023973 10.920051 16.176353 0.922719 1.799374 6.757816 2.588211 9.825983 -0.000044 54 C 1.211514 2.685890 5.698266 -0.193032 32.952093 0.48672236E+03 0.11837759E+05 9.052901 7.475833 -0.125546 1.924117 0.999352 30.984377 92.302371 0.584856 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0.26901871E+03 0.56835872E+04 7.332919 5.845232 -0.050319 2.029097 0.999674 23.136663 65.816706 0.608715 0.476269 -1.015642 -0.040511 -0.005022 -0.022773 0.046743 -0.017270 -0.035090 -0.034462 -0.167205 -0.034810 -0.097748 -0.002521 0.100270 8.206853 11.850180 0.972903 2.022878 5.217912 1.173073 7.552466 0.000048 58 C 11.828304 4.669641 7.865983 0.488881 23.402393 0.27391989E+03 0.57925968E+04 7.538313 5.863978 0.038249 2.077262 0.999377 22.714992 63.898092 0.615268 0.470752 -1.022248 0.000487 -0.019020 -0.058834 0.061834 0.043768 -0.038632 -0.020359 -0.024947 -0.035858 -0.052840 -0.018204 0.071043 8.494452 6.962793 -2.521886 0.906843 9.077841 3.014714 9.442721 0.000016 59 C 12.067707 5.375361 9.164744 0.046098 29.873345 0.43600441E+03 0.10264351E+05 8.589974 7.146284 -0.262657 1.934592 0.998575 27.074423 78.049367 0.592331 0.439239 -1.049434 -0.002751 0.025507 0.030890 0.040155 -0.014369 -0.005716 -0.012367 0.049190 -0.062756 -0.033020 -0.006016 0.039036 9.412514 5.153179 0.402203 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8.979757 -2.490878 9.596601 0.000046 101 O 8.569887 10.288662 4.147227 -0.623213 36.893957 0.61018366E+03 0.15136732E+05 8.826329 7.700942 0.248783 2.127043 0.993902 28.422257 75.837255 0.677448 0.364467 -1.134951 -0.010976 -0.043150 0.045028 0.063324 0.020048 0.003179 0.068878 0.068637 -0.018374 -0.090124 0.028617 0.061507 9.572508 7.827897 1.813432 2.058452 13.393967 1.522700 7.495660 -0.000015 102 O 8.608828 4.919885 0.892982 -0.591781 39.918034 0.55336843E+03 0.13378031E+05 9.202043 7.215614 0.502288 2.203283 0.997957 27.903946 73.179788 0.718067 0.352828 -1.145732 -0.065016 -0.012631 0.012667 0.067432 -0.023087 -0.010493 -0.052424 0.128562 -0.000765 -0.097540 0.029074 0.068466 10.758679 9.019535 1.039764 -5.162915 6.180117 -0.037874 17.076386 0.045662 103 O 7.519165 3.546324 2.229118 -0.680061 46.322053 0.67160407E+03 0.17081211E+05 10.274839 8.067798 0.190845 2.077995 0.997023 29.822693 80.827986 0.662633 0.363436 -1.134656 -0.018377 0.103455 -0.015556 0.106220 0.000453 0.036894 -0.062274 0.063090 -0.155327 -0.101121 0.026564 0.074557 11.691548 8.484307 4.427995 -0.999769 18.829716 -2.489305 7.760620 0.007355 104 O 8.934373 7.843557 7.621714 -0.459996 27.424146 0.45492888E+03 0.10446821E+05 7.060818 6.581495 0.747224 2.341439 0.994884 25.265488 64.060646 0.747014 0.357056 -1.145142 -0.005703 -0.028139 -0.018112 0.033947 -0.019030 -0.027653 -0.005451 0.024380 -0.205092 -0.075638 0.015027 0.060611 7.117666 5.772293 1.907527 -0.028867 9.522252 -0.993801 6.058453 0.000014 105 O 5.014438 1.544889 2.568157 -0.645555 32.066394 0.53952034E+03 0.12968244E+05 7.886840 7.129630 0.669036 2.242631 0.997886 28.653733 75.069223 0.721233 0.353311 -1.144689 -0.064148 0.008411 0.013194 0.066028 0.021435 -0.016899 0.015738 -0.137860 0.126729 -0.095961 0.034714 0.061248 8.170251 7.934743 -0.192131 -1.585047 6.484085 0.935840 10.091925 0.000085 106 O 5.960407 1.785704 4.502284 -0.609473 32.972637 0.52313696E+03 0.12449180E+05 8.045090 6.993512 0.661627 2.254954 0.998785 27.727763 71.739006 0.734132 0.350596 -1.149543 -0.041541 0.011673 0.046381 0.063349 0.005716 0.066309 -0.019478 -0.002816 -0.130452 -0.088583 0.025748 0.062835 8.871286 14.282736 -0.878846 0.854221 6.246392 0.138163 6.084731 -0.000003 107 O 9.951741 1.500539 2.574831 -0.678568 32.239917 0.55913936E+03 0.13540826E+05 7.822484 7.189684 0.713570 2.239493 0.999354 29.303810 76.698127 0.729542 0.346682 -1.151783 0.073394 0.013158 0.023286 0.078116 -0.006144 0.011761 0.016679 -0.124607 0.156795 -0.089866 0.026826 0.063039 8.019105 7.185791 0.408394 1.319747 6.692816 1.146823 10.178707 0.000366 108 O 8.974210 2.052456 4.454231 -0.595381 33.695669 0.56875511E+03 0.13860687E+05 8.273697 7.414381 0.367421 2.168747 0.995413 27.975102 73.940769 0.693411 0.362456 -1.136727 0.033903 0.006130 0.045163 0.056804 -0.007894 -0.065981 -0.030568 -0.020543 -0.136667 -0.095602 0.035256 0.060346 8.866467 13.052331 -0.209241 -0.589305 7.324390 0.214600 6.222680 0.000078 109 O 10.992494 5.117308 7.082455 -0.471647 29.852782 0.49869872E+03 0.11697001E+05 7.479313 6.883008 0.775659 2.342206 0.994858 25.680131 65.421003 0.733028 0.356246 -1.147847 0.028203 -0.013536 0.001141 0.031304 0.020784 0.013970 -0.070065 0.069301 -0.075831 -0.097875 0.043322 0.054553 7.682997 8.769590 -2.356607 2.386054 6.557686 -1.055656 7.721713 0.000478 110 O 5.565504 3.540937 11.197646 -0.646375 31.753150 0.53457079E+03 0.12826838E+05 7.842287 7.091407 0.656403 2.238426 0.998128 28.641925 75.109142 0.723604 0.352769 -1.144491 0.028149 0.078208 0.003107 0.083178 -0.032801 0.008905 -0.029343 0.093802 0.112643 -0.081504 0.023690 0.057814 8.230248 6.114180 -0.600102 1.516529 8.979862 -2.490908 9.596701 0.000046 111 O 4.861161 3.103590 9.200784 -0.623214 36.893971 0.61018393E+03 0.15136740E+05 8.826331 7.700943 0.248786 2.127044 0.993902 28.422262 75.837261 0.677448 0.364467 -1.134952 0.010976 0.043151 -0.045030 0.063326 0.020048 0.003178 0.068878 0.068640 -0.018374 -0.090125 0.028618 0.061506 9.572509 7.827897 1.813437 2.058458 13.393960 1.522705 7.495670 -0.000015 112 O 4.822220 8.472367 12.455029 -0.591783 39.918414 0.55337432E+03 0.13378211E+05 9.202103 7.215653 0.502282 2.203278 0.997957 27.904079 73.180279 0.718065 0.352828 -1.145732 0.065013 0.012625 -0.012670 0.067429 -0.023088 -0.010493 -0.052428 0.128565 -0.000768 -0.097544 0.029075 0.068469 10.758755 9.019594 1.039775 -5.162961 6.180154 -0.037880 17.076518 0.045661 113 O 5.911883 9.845928 11.118893 -0.680067 46.323067 0.67162189E+03 0.17081786E+05 10.275001 8.067916 0.190819 2.077981 0.997023 29.823028 80.829307 0.662626 0.363437 -1.134655 0.018379 -0.103460 0.015549 0.106224 0.000451 0.036893 -0.062278 0.063093 -0.155337 -0.101127 0.026566 0.074561 11.691738 8.484434 4.428074 -0.999790 18.830037 -2.489354 7.760744 0.007355 114 O 4.496675 5.548695 5.726297 -0.459989 27.424032 0.45492628E+03 0.10446746E+05 7.060799 6.581476 0.747217 2.341439 0.994884 25.265421 64.060419 0.747015 0.357056 -1.145142 0.005704 0.028137 0.018116 0.033947 -0.019031 -0.027653 -0.005452 0.024379 -0.205096 -0.075640 0.015028 0.060612 7.117647 5.772276 1.907523 -0.028867 9.522234 -0.993796 6.058430 0.000014 115 O 8.416610 11.847363 10.779854 -0.645555 32.066514 0.53952312E+03 0.12968328E+05 7.886860 7.129650 0.669029 2.242628 0.997886 28.653794 75.069441 0.721231 0.353311 -1.144689 0.064153 -0.008405 -0.013197 0.066033 0.021436 -0.016895 0.015740 -0.137863 0.126719 -0.095961 0.034710 0.061250 8.170271 7.934758 -0.192128 -1.585046 6.484105 0.935842 10.091951 0.000085 116 O 7.470641 11.606548 8.845727 -0.609473 32.972589 0.52313631E+03 0.12449159E+05 8.045080 6.993506 0.661640 2.254959 0.998785 27.727753 71.738941 0.734133 0.350595 -1.149543 0.041544 -0.011669 -0.046382 0.063351 0.005717 0.066308 -0.019480 -0.002820 -0.130452 -0.088583 0.025750 0.062833 8.871269 14.282694 -0.878839 0.854224 6.246386 0.138162 6.084728 -0.000003 117 O 3.479307 11.891713 10.773180 -0.678567 32.240077 0.55914305E+03 0.13540939E+05 7.822514 7.189712 0.713554 2.239488 0.999354 29.303881 76.698414 0.729540 0.346682 -1.151782 -0.073400 -0.013153 -0.023288 0.078121 -0.006146 0.011756 0.016680 -0.124610 0.156786 -0.089865 0.026826 0.063039 8.019134 7.185807 0.408392 1.319748 6.692842 1.146829 10.178753 0.000366 118 O 4.456838 11.339796 8.893780 -0.595381 33.695893 0.56876032E+03 0.13860847E+05 8.273736 7.414418 0.367414 2.168743 0.995413 27.975204 73.941157 0.693409 0.362457 -1.136727 -0.033904 -0.006128 -0.045163 0.056805 -0.007894 -0.065980 -0.030569 -0.020543 -0.136668 -0.095602 0.035256 0.060346 8.866506 13.052378 -0.209243 -0.589302 7.324427 0.214600 6.222713 0.000078 119 O 2.438554 8.274944 6.265556 -0.471644 29.852826 0.49869967E+03 0.11697030E+05 7.479321 6.883015 0.775653 2.342204 0.994858 25.680148 65.421073 0.733027 0.356246 -1.147847 -0.028208 0.013534 -0.001137 0.031307 0.020783 0.013971 -0.070066 0.069301 -0.075828 -0.097875 0.043323 0.054552 7.683005 8.769600 -2.356608 2.386060 6.557690 -1.055658 7.721725 0.000478 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 5.001090 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= 2094 The rms potential error without charges in kcal/mol is= 10.61305 The rms potential error with partial charges in kcal/mol is= 3.27559 The RRMSE value at monopole order= 0.30864 The rms potential error with partial charges and cloud penetration in kcal/mol is= 3.27316 The RRMSE value at monopole order with cloud penetration is= 0.30841 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.73717 The RRMSE value at dipole order= 0.06946 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.72627 The RRMSE value at dipole order with cloud penetration= 0.06843 ****************************************************** 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.