296 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 11.351000 0.000000 0.000000 }, { 0.000000 27.095100 0.000000 }, { 0.000000 -2.432608 16.843644 }] Sm 1.402530 18.690797 11.629526 2.106545 Sm 7.793710 5.460236 8.929995 2.122768 Sm 7.078030 4.755391 13.635940 2.106545 Sm 2.118210 17.985952 16.335471 2.122768 Sm 9.948470 5.971695 5.214118 2.106545 Sm 3.557290 19.202256 7.913649 2.122768 Sm 4.272970 19.907101 3.207704 2.106545 Sm 9.232790 6.676540 0.508173 2.122768 H 10.558700 22.723174 10.441375 0.109928 H 1.936481 22.723731 7.492053 0.121338 H 1.497197 24.966222 7.086121 0.121748 H 0.980726 13.028605 6.538703 0.118248 H 1.567573 15.271869 6.558915 0.114609 H 0.049944 15.636496 10.262832 0.098404 H 5.266864 21.898782 9.376857 0.095439 H 3.910420 22.433932 13.119514 0.117233 H 4.887741 24.539565 13.173414 0.115705 H 5.641447 -0.843083 13.060562 0.116641 H 6.038732 1.435522 12.873597 0.110001 H 7.125023 0.930008 9.038299 0.104705 H 4.961522 11.309455 13.001609 0.115535 H 5.396265 9.037486 13.180151 0.113899 H 7.243073 9.108596 9.610983 0.105222 H 5.835549 15.424386 9.161258 0.111184 H 3.501784 15.188917 12.423872 0.113201 H 4.147655 12.982941 12.727057 0.120452 H 4.883200 0.723014 14.824091 0.109928 H 7.611981 3.155065 0.929769 0.121338 H 7.172697 0.912574 1.335701 0.121747 H 6.656226 12.850191 1.883119 0.118248 H 7.243073 10.606927 1.862907 0.114609 H 5.725444 7.809692 15.002634 0.098404 H 10.942364 1.547406 15.888609 0.095439 H 9.585920 1.012256 12.145952 0.117233 H 10.563241 -1.093377 12.092052 0.115705 H -0.034053 24.289271 12.204904 0.116641 H 0.363232 22.010666 12.391869 0.110001 H 1.449523 22.516180 16.227167 0.104705 H 10.637022 12.136733 12.263857 0.115535 H 11.071765 14.408702 12.085315 0.113899 H 1.567573 14.337592 15.654483 0.105222 H 0.160049 8.021802 16.104208 0.111184 H 9.177284 8.257271 12.841594 0.113201 H 9.823155 10.463247 12.538409 0.120452 H 0.792300 1.939318 6.402269 0.109928 H 9.414519 1.938761 9.351591 0.121338 H 9.853803 -0.303730 9.757523 0.121748 H 10.370274 11.633887 10.304941 0.118249 H 9.783427 9.390623 10.284729 0.114609 H 11.301056 9.025996 6.580812 0.098404 H 6.084136 2.763710 7.466787 0.095439 H 7.440581 2.228560 3.724130 0.117233 H 6.463259 0.122927 3.670230 0.115705 H 5.709553 25.505575 3.783082 0.116641 H 5.312268 23.226970 3.970047 0.110001 H 4.225977 23.732484 7.805345 0.104705 H 6.389478 13.353037 3.842035 0.115535 H 5.954735 15.625006 3.663493 0.113899 H 4.107927 15.553896 7.232661 0.105222 H 5.515451 9.238106 7.682386 0.111184 H 7.849217 9.473575 4.419772 0.113202 H 7.203345 11.679551 4.116587 0.120452 H 6.467800 23.939478 2.019553 0.109928 H 3.739019 21.507427 15.913875 0.121338 H 4.178303 23.749918 15.507943 0.121748 H 4.694774 11.812301 14.960525 0.118249 H 4.107927 14.055565 14.980737 0.114609 H 5.625556 16.852800 1.841010 0.098404 H 0.408636 23.115086 0.955035 0.095439 H 1.765081 23.650236 4.697692 0.117233 H 0.787759 25.755869 4.751592 0.115705 H 0.034053 0.373221 4.638740 0.116641 H 10.987768 2.651826 4.451775 0.110001 H 9.901477 2.146312 0.616477 0.104705 H 0.713978 12.525759 4.579787 0.115535 H 0.279235 10.253790 4.758329 0.113899 H 9.783427 10.324900 1.189161 0.105222 H 11.190951 16.640690 0.739436 0.111184 H 2.173717 16.405221 4.002050 0.113201 H 1.527845 14.199245 4.305235 0.120452 C 0.089673 25.187066 8.521199 0.183510 C 11.017281 23.172715 9.767629 0.054910 C 0.615224 22.500704 9.006296 -0.073538 C 1.301960 23.173201 8.000731 -0.055858 C 1.038617 24.516924 7.758182 -0.151293 C 0.943268 21.084544 9.292638 0.683447 C 0.164590 12.986394 8.388135 0.191181 C 0.794570 13.549446 7.284876 -0.142898 C 1.146451 14.894370 7.296667 -0.055699 C 0.867216 15.675998 8.413400 -0.074274 C 0.237236 15.112945 9.516659 0.054517 C 1.364390 17.079172 8.490881 0.678083 C 5.663014 24.478239 11.305454 0.185537 C 5.190812 22.425806 10.136505 0.043863 C 4.491591 21.957100 11.243132 -0.080367 C 4.378081 22.749356 12.380078 -0.062380 C 4.963792 24.010075 12.412081 -0.157030 C 3.698156 20.698813 11.194286 0.687071 C 6.145431 -1.321359 11.162283 0.183019 C 5.938843 -0.488367 12.255435 -0.169570 C 6.177214 0.877267 12.142583 -0.062136 C 6.621038 1.408555 10.936578 -0.084540 C 6.827627 0.575293 9.843426 0.064221 C 6.720927 2.889991 10.813619 0.698830 C 5.842360 11.570015 11.199339 0.183470 C 5.418967 10.868540 12.321126 -0.165463 C 5.678905 9.506345 12.428925 -0.064941 C 6.362236 8.847765 11.413253 -0.071121 C 6.785628 9.549511 10.291466 0.050947 C 6.586985 7.385751 11.596849 0.675439 C 5.378104 12.880769 11.126911 0.183698 C 5.497289 14.933783 9.875428 0.055084 C 4.603966 15.526558 10.761404 -0.077103 C 4.098846 14.794962 11.830976 -0.053167 C 4.485915 13.470834 12.012887 -0.175710 C 4.052307 16.869660 10.448112 0.675951 C 5.765173 -1.740878 16.744267 0.183510 C 5.341781 0.273473 15.497837 0.054911 C 6.290724 0.945484 16.259170 -0.073538 C 6.977460 2.705595 0.421091 -0.055858 C 6.714117 1.361872 0.663640 -0.151293 C 6.618768 2.361644 15.972828 0.683447 C 5.840090 12.892402 0.033687 0.191181 C 6.470070 12.329350 1.136946 -0.142898 C 6.821951 10.984426 1.125155 -0.055699 C 6.542716 10.202798 0.008422 -0.074274 C 5.912736 8.333243 15.748807 0.054517 C 7.039890 6.367016 16.774585 0.678084 C -0.012486 -1.032051 13.960012 0.185537 C 10.866312 1.020382 15.128961 0.043863 C 10.167091 1.489088 14.022334 -0.080367 C 10.053581 0.696832 12.885388 -0.062380 C 10.639292 -0.563887 12.853385 -0.157031 C 9.373656 2.747375 14.071180 0.687071 C 0.469931 24.767547 14.103183 0.183019 C 0.263343 23.934555 13.010031 -0.169571 C 0.501714 22.568921 13.122883 -0.062136 C 0.945538 22.037633 14.328888 -0.084540 C 1.152127 22.870895 15.422040 0.064221 C 1.045427 20.556197 14.451847 0.698830 C 0.166860 11.876173 14.066127 0.183470 C 11.094467 12.577648 12.944340 -0.165463 C 0.003405 13.939843 12.836541 -0.064941 C 0.686736 14.598423 13.852213 -0.071121 C 1.110128 13.896677 14.974000 0.050947 C 0.911485 16.060437 13.668617 0.675439 C 11.053604 10.565419 14.138555 0.183698 C 11.172789 8.512405 15.390038 0.055083 C 10.279466 7.919630 14.504062 -0.077103 C 9.774346 8.651226 13.434490 -0.053166 C 10.161415 9.975354 13.252579 -0.175710 C 9.727807 6.576528 14.817354 0.675951 C 11.261327 -0.524574 8.322445 0.183510 C 0.333719 1.489777 7.076015 0.054910 C 10.735776 2.161788 7.837348 -0.073538 C 10.049040 1.489291 8.842913 -0.055859 C 10.312384 0.145568 9.085462 -0.151293 C 10.407732 3.577948 7.551006 0.683447 C 11.186411 11.676098 8.455509 0.191199 C 10.556430 11.113046 9.558768 -0.142901 C 10.204549 9.768122 9.546977 -0.055699 C 10.483784 8.986494 8.430244 -0.074274 C 11.113764 9.549547 7.326985 0.054518 C 9.986610 7.583320 8.352763 0.678083 C 5.687986 0.184253 5.538190 0.185537 C 6.160188 2.236686 6.707139 0.043863 C 6.859409 2.705392 5.600512 -0.080367 C 6.972919 1.913136 4.463566 -0.062380 C 6.387208 0.652417 4.431563 -0.157031 C 7.652844 3.963679 5.649358 0.687071 C 5.205569 25.983851 5.681361 0.183019 C 5.412157 25.150859 4.588209 -0.169570 C 5.173786 23.785225 4.701061 -0.062136 C 4.729962 23.253937 5.907066 -0.084540 C 4.523374 24.087199 7.000218 0.064221 C 4.630073 21.772501 6.030025 0.698830 C 5.508640 13.092477 5.644305 0.183470 C 5.932033 13.793952 4.522518 -0.165463 C 5.672095 15.156147 4.414719 -0.064941 C 4.988765 15.814727 5.430391 -0.071121 C 4.565372 15.112981 6.552178 0.050947 C 4.764015 17.276741 5.246795 0.675439 C 5.972896 11.781723 5.716733 0.183698 C 5.853711 9.728709 6.968216 0.055084 C 6.747034 9.135934 6.082240 -0.077103 C 7.252154 9.867530 5.012668 -0.053167 C 6.865085 11.191658 4.830757 -0.175710 C 7.298693 7.792832 6.395532 0.675951 C 5.585827 26.403370 0.099377 0.183510 C 6.009219 24.389019 1.345807 0.054911 C 5.060276 23.717008 0.584474 -0.073538 C 4.373540 21.956897 16.422553 -0.055858 C 4.636884 23.300620 16.180004 -0.151293 C 4.732232 22.300848 0.870816 0.683447 C 5.510911 14.202698 -0.033687 0.191199 C 4.880930 12.333142 15.706698 -0.142900 C 4.529049 13.678066 15.718489 -0.055699 C 4.808284 16.892302 -0.008422 -0.074274 C 5.438264 16.329249 1.094837 0.054518 C 4.311110 18.295476 0.069059 0.678084 C 0.012486 25.694543 2.883632 0.185537 C 0.484688 23.642110 1.714683 0.043863 C 1.183909 23.173404 2.821310 -0.080367 C 1.297419 23.965660 3.958256 -0.062380 C 0.711708 25.226379 3.990259 -0.157030 C 1.977344 21.915117 2.772464 0.687071 C 10.881069 -0.105055 2.740461 0.183019 C 11.087657 0.727937 3.833613 -0.169570 C 10.849286 2.093571 3.720761 -0.062136 C 10.405462 2.624859 2.514756 -0.084540 C 10.198874 1.791597 1.421604 0.064221 C 10.305573 4.106295 2.391797 0.698830 C 11.184140 12.786319 2.777517 0.183470 C 0.256533 12.084844 3.899304 -0.165463 C -0.003405 10.722649 4.007103 -0.064941 C 10.664265 10.064069 2.991431 -0.071121 C 10.240872 10.765815 1.869644 0.050947 C 10.439515 8.602055 3.175027 0.675439 C 0.297396 14.097073 2.705089 0.183698 C 0.178211 16.150087 1.453606 0.055084 C 1.071534 16.742862 2.339582 -0.077103 C 1.576654 16.011266 3.409154 -0.053167 C 1.189585 14.687138 3.591065 -0.175710 C 1.623193 18.085964 2.026290 0.675951 N 10.753937 24.513728 9.525081 -0.305883 N 11.236355 13.768021 9.504868 -0.296165 N 5.776524 23.686525 10.168508 -0.281536 N 6.589256 -0.790342 9.956278 -0.268033 N 6.525690 10.911706 10.183667 -0.272257 N 5.884358 13.612365 10.057340 -0.280426 N 5.078437 -1.067540 15.740385 -0.305883 N 5.560855 9.678167 15.760598 -0.296165 N 0.101024 -0.240337 15.096958 -0.281536 N 0.913756 24.236530 15.309188 -0.268033 N 0.850190 12.534482 15.081799 -0.272257 N 0.208858 9.833823 15.208126 -0.280426 N 0.597063 0.148764 7.318563 -0.305883 N 0.114645 10.894471 7.338776 -0.296166 N 5.574476 0.975967 6.675136 -0.281536 N 4.761744 25.452834 6.887366 -0.268033 N 4.825310 13.750786 6.659977 -0.272257 N 5.466642 11.050127 6.786304 -0.280426 N 6.272563 25.730032 1.103259 -0.305883 N 5.790145 14.984325 1.083046 -0.296166 N 11.249976 24.902829 1.746686 -0.281536 N 10.437245 0.425962 1.534456 -0.268033 N 10.500810 12.128010 1.761845 -0.272257 N 11.142142 14.828669 1.635518 -0.280426 O 1.139640 17.665647 9.570559 -0.736575 O 3.112444 20.329150 12.177955 -0.626973 O 3.420056 17.406365 11.384619 -0.683511 O 0.616359 20.627129 10.377369 -0.665852 O 6.371316 3.584611 11.763601 -0.729021 O 6.686874 6.893145 12.700108 -0.646333 O 7.244208 3.319892 9.769314 -0.692527 O 3.739019 20.121716 10.124714 -0.747646 O 1.601626 20.487290 8.381397 -0.708841 O 1.946697 17.522201 7.487000 -0.642447 O 4.279327 17.322075 9.322957 -0.671114 O 6.535906 6.748180 10.458219 -0.753362 O 6.815140 5.780541 15.694907 -0.736575 O 8.787944 3.117038 13.087511 -0.626973 O 9.095556 6.039823 13.880847 -0.683511 O 6.291859 2.819059 14.888097 -0.665852 O 0.695816 19.861577 13.501865 -0.729021 O 1.011374 16.553043 12.565358 -0.646333 O 1.568708 20.126296 15.496152 -0.692527 O 9.414519 3.324472 15.140752 -0.747646 O 7.277126 5.391506 0.040425 -0.708842 O 7.622197 8.356595 0.934822 -0.642447 O 9.954827 6.124113 15.942509 -0.671114 O 0.860406 16.698008 14.807247 -0.753362 O 10.211360 6.996845 7.273085 -0.736575 O 8.238556 4.333342 4.665689 -0.626973 O 7.930944 7.256127 5.459025 -0.683511 O 10.734641 4.035363 6.466275 -0.665852 O 4.979684 21.077881 5.080043 -0.729021 O 4.664126 17.769347 4.143536 -0.646333 O 4.106792 21.342600 7.074330 -0.692527 O 7.611981 4.540776 6.718930 -0.747646 O 9.749374 4.175202 8.462247 -0.708842 O 9.404304 7.140291 9.356644 -0.642447 O 7.071673 7.340417 7.520687 -0.671114 O 4.815094 17.914312 6.385425 -0.753362 O 4.535860 18.881951 1.148737 -0.736575 O 2.563056 21.545454 3.756133 -0.626973 O 2.255444 18.622669 2.962797 -0.683511 O 5.059141 21.843433 1.955547 -0.665853 O 10.655184 4.800915 3.341779 -0.729021 O 10.339626 8.109449 4.278286 -0.646333 O 9.782292 4.536196 1.347492 -0.692527 O 1.936481 21.338020 1.702892 -0.747646 O 4.073874 19.270986 16.803219 -0.708842 O 3.728804 16.305897 15.908822 -0.642447 O 1.396173 18.538379 0.901135 -0.671114 O 10.490594 7.964484 2.036397 -0.753362 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 1.402530 18.690797 11.629526 2.106545 137.461924 0.28348257E+04 0.94680005E+05 17.372864 14.084188 2.451163 2.471496 0.999683 78.803807 183.870607 0.698885 0.262403 -1.343556 -0.020103 -0.014832 -0.001014 0.025003 -0.017337 0.052717 0.023630 0.172693 -0.163871 -0.092612 -0.036754 0.129366 21.404527 12.850704 0.042139 -1.305507 30.799253 1.771575 20.563625 0.000015 2 Sm 7.793710 5.460236 8.929995 2.122768 141.606416 0.29073016E+04 0.97625502E+05 17.709229 14.269229 2.403180 2.458211 0.999607 78.579581 183.290524 0.694529 0.262629 -1.344504 -0.008437 -0.006023 -0.007294 0.012675 -0.058786 0.127474 0.035328 0.152901 -0.100400 -0.153480 -0.023114 0.176595 21.854945 13.499701 -0.238050 -2.356502 31.241342 0.767027 20.823791 0.000014 3 Sm 7.078030 4.755391 13.635940 2.106545 137.461914 0.28348255E+04 0.94679996E+05 17.372863 14.084188 2.451163 2.471496 0.999683 78.803808 183.870606 0.698885 0.262403 -1.343556 -0.020103 0.014832 0.001015 0.025003 0.017337 -0.052718 0.023630 0.172693 -0.163871 -0.092612 -0.036754 0.129366 21.404526 12.850703 -0.042139 1.305507 30.799251 1.771575 20.563623 0.000015 4 Sm 2.118210 17.985952 16.335471 2.122768 141.606372 0.29073005E+04 0.97625454E+05 17.709226 14.269226 2.403180 2.458211 0.999607 78.579571 183.290490 0.694530 0.262629 -1.344504 -0.008437 0.006023 0.007294 0.012675 0.058786 -0.127474 0.035328 0.152901 -0.100400 -0.153480 -0.023114 0.176595 21.854940 13.499699 0.238049 2.356501 31.241334 0.767027 20.823787 0.000014 5 Sm 9.948470 5.971695 5.214118 2.106545 137.461869 0.28348244E+04 0.94679949E+05 17.372859 14.084184 2.451163 2.471496 0.999683 78.803801 183.870577 0.698885 0.262403 -1.343556 0.020103 0.014832 0.001015 0.025003 -0.017337 0.052718 0.023630 0.172693 -0.163872 -0.092612 -0.036754 0.129366 21.404520 12.850700 0.042140 -1.305506 30.799243 1.771575 20.563618 0.000015 6 Sm 3.557290 19.202256 7.913649 2.122768 141.606397 0.29073009E+04 0.97625473E+05 17.709228 14.269227 2.403180 2.458211 0.999607 78.579577 183.290509 0.694530 0.262629 -1.344504 0.008437 0.006023 0.007294 0.012675 -0.058786 0.127474 0.035328 0.152901 -0.100400 -0.153480 -0.023114 0.176595 21.854944 13.499700 -0.238047 -2.356501 31.241343 0.767026 20.823788 0.000014 7 Sm 4.272970 19.907101 3.207704 2.106545 137.461890 0.28348248E+04 0.94679967E+05 17.372861 14.084186 2.451163 2.471496 0.999683 78.803802 183.870584 0.698885 0.262403 -1.343556 0.020103 -0.014832 -0.001015 0.025003 0.017337 -0.052718 0.023630 0.172693 -0.163871 -0.092612 -0.036754 0.129366 21.404523 12.850701 -0.042140 1.305506 30.799247 1.771576 20.563621 0.000014 8 Sm 9.232790 6.676540 0.508173 2.122768 141.606378 0.29073004E+04 0.97625452E+05 17.709226 14.269226 2.403180 2.458211 0.999607 78.579570 183.290488 0.694530 0.262629 -1.344504 0.008437 -0.006023 -0.007294 0.012675 0.058786 -0.127474 0.035328 0.152902 -0.100400 -0.153480 -0.023114 0.176595 21.854942 13.499699 0.238047 2.356501 31.241341 0.767026 20.823786 0.000014 9 H 10.558700 22.723174 10.441375 0.109928 1.214467 0.88685353E+01 0.88663070E+02 1.838900 1.711489 -0.974105 2.428081 0.997798 3.406074 9.387471 0.494638 1.238590 -0.720176 -0.025103 -0.023062 0.035528 0.049237 0.003659 -0.014125 -0.004352 0.001795 0.005689 -0.013244 -0.003566 0.016810 1.883472 1.746663 0.148681 -0.325711 1.742753 -0.335500 2.160999 -0.000000 10 H 1.936481 22.723731 7.492053 0.121338 0.997677 0.70692310E+01 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0.72072603E+01 0.69245771E+02 1.711313 1.580068 -1.217446 2.305084 0.994405 3.588099 10.085153 0.490762 1.299010 -0.703096 -0.019130 0.013911 0.025155 0.034529 -0.000984 -0.010232 0.003758 -0.000593 -0.003476 -0.011073 0.000159 0.010914 1.777401 1.540080 -0.340857 -0.338692 1.773888 0.292742 2.018235 -0.000001 22 H 5.396265 9.037486 13.180151 0.113899 1.184593 0.85257804E+01 0.84937001E+02 1.833940 1.693202 -1.290143 2.271324 0.994084 3.603676 10.121932 0.487560 1.260999 -0.712427 -0.014529 -0.020607 0.032516 0.041146 0.004017 -0.008754 -0.010991 -0.003525 -0.008396 -0.013249 -0.002910 0.016158 1.897395 1.506090 0.034075 -0.233520 1.794452 -0.431651 2.391642 -0.000001 23 H 7.243073 9.108596 9.610983 0.105222 1.020007 0.70681465E+01 0.68503341E+02 1.780821 1.631927 -1.326939 2.253138 0.993223 3.838376 11.327320 0.447273 1.412952 -0.679183 0.018598 -0.021648 -0.034699 0.044928 -0.003798 -0.010683 -0.001764 -0.001305 0.016009 -0.012201 -0.000365 0.012566 1.872134 1.738546 -0.274096 -0.408957 1.704891 0.374393 2.172965 -0.000001 24 H 5.835549 15.424386 9.161258 0.111184 1.269414 0.93972686E+01 0.95412907E+02 1.901340 1.768123 -1.056241 2.388887 0.996870 3.471141 9.672071 0.483555 1.247540 -0.718174 0.018541 0.023363 -0.037001 0.047525 0.003939 -0.015179 -0.005809 0.001528 0.003760 -0.014617 -0.003701 0.018317 1.947492 1.669990 0.095363 -0.261114 1.864608 -0.449509 2.307877 0.000000 25 H 3.501784 15.188917 12.423872 0.113201 0.977675 0.69354297E+01 0.66542783E+02 1.701707 1.595651 -1.075715 2.373735 0.996187 3.638468 10.498537 0.463708 1.376682 -0.687275 -0.025533 0.019321 0.025398 0.040869 -0.004936 -0.009346 0.002154 -0.001508 0.016326 -0.010561 -0.002167 0.012728 1.756266 1.790230 -0.310731 -0.418483 1.651202 0.169874 1.827365 -0.000000 26 H 4.147655 12.982941 12.727057 0.120452 0.974635 0.68834439E+01 0.65411941E+02 1.653132 1.555414 -0.940397 2.439417 0.997865 3.451460 9.663878 0.489032 1.318007 -0.700195 -0.015481 -0.018250 0.027536 0.036483 0.000683 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0.96305229E+01 0.98647457E+02 1.949806 1.783277 -1.299646 2.254679 0.994551 3.723492 10.513074 0.482893 1.238280 -0.717579 -0.010054 -0.024566 -0.034200 0.043292 0.004408 0.011545 0.002109 0.002886 0.009733 -0.010704 -0.003660 0.014364 2.027945 1.549985 -0.002390 0.154002 2.011487 0.452292 2.522364 0.000000 33 H 10.942364 1.547406 15.888609 0.095439 1.363781 0.10052724E+02 0.10414756E+03 2.000846 1.829944 -1.306986 2.252446 0.994574 3.751135 10.673116 0.473280 1.249174 -0.715563 0.007127 0.020569 0.036053 0.042115 0.003439 0.013096 0.001453 0.000979 0.018501 -0.012465 -0.003651 0.016116 2.085482 1.596234 -0.073690 -0.004131 2.073856 0.544747 2.586356 0.000000 34 H 9.585920 1.012256 12.145952 0.117233 0.960732 0.67862367E+01 0.64688687E+02 1.677581 1.574875 -1.042257 2.392252 0.996740 3.572151 10.237642 0.468827 1.370548 -0.688783 -0.018298 0.012602 -0.032993 0.039777 -0.002380 0.007966 -0.000763 -0.011826 0.031253 -0.014027 0.000808 0.013218 1.732330 1.605616 -0.235916 0.370617 1.528961 -0.190097 2.062413 -0.000000 35 H 10.563241 -1.093377 12.092052 0.115705 1.060535 0.76380968E+01 0.74441324E+02 1.730191 1.622542 -1.325443 2.249699 0.994253 3.663636 10.363673 0.486227 1.292522 -0.704135 -0.004632 -0.018271 -0.027111 0.033020 -0.004382 0.003380 -0.002037 -0.001210 -0.008604 -0.004930 -0.002339 0.007269 1.773313 1.391307 -0.164470 0.055500 1.825995 0.362929 2.102638 -0.000002 36 H -0.034053 24.289271 12.204904 0.116641 1.030383 0.73207772E+01 0.70599094E+02 1.693450 1.584235 -1.369568 2.226694 0.993698 3.672768 10.336338 0.494028 1.285621 -0.705046 -0.011944 0.011569 -0.027525 0.032158 0.002249 0.002046 -0.000369 -0.005412 -0.006148 -0.004339 -0.000225 0.004564 1.745590 1.402676 -0.243295 0.253967 1.706942 -0.238260 2.127151 -0.000001 37 H 0.363232 22.010666 12.391869 0.110001 1.122008 0.80575328E+01 0.79734929E+02 1.805754 1.672471 -1.359690 2.227503 0.993804 3.796889 10.889174 0.475459 1.301806 -0.701561 -0.006548 -0.020707 -0.028261 0.035642 0.001987 0.004233 0.000808 0.000941 0.010889 -0.004616 -0.001771 0.006387 1.873776 1.417115 -0.036374 0.104935 1.905669 0.435328 2.298544 0.000000 38 H 1.449523 22.516180 16.227167 0.104705 1.069751 0.75381014E+01 0.73941551E+02 1.813842 1.668631 -1.262090 2.285302 0.994288 3.767809 11.038274 0.450806 1.385129 -0.685354 0.013366 -0.017007 0.040393 0.045820 0.001057 0.010829 -0.000308 -0.011612 0.023914 -0.014986 0.001888 0.013098 1.896787 1.615746 -0.157990 0.259100 1.648764 -0.374562 2.425852 0.000000 39 H 10.637022 12.136733 12.263857 0.115535 1.037105 0.72072599E+01 0.69245763E+02 1.711312 1.580067 -1.217446 2.305084 0.994405 3.588099 10.085152 0.490762 1.299009 -0.703096 -0.019130 -0.013911 -0.025155 0.034529 0.000984 0.010232 0.003758 -0.000593 -0.003476 -0.011072 0.000159 0.010914 1.777401 1.540080 0.340857 0.338691 1.773888 0.292742 2.018235 -0.000002 40 H 11.071765 14.408702 12.085315 0.113899 1.184592 0.85257768E+01 0.84936960E+02 1.833940 1.693203 -1.290143 2.271324 0.994084 3.603675 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0.073468 12.690613 8.020301 2.309717 -3.838359 12.811707 -5.204262 17.239831 0.000009 280 O 7.611981 4.540776 6.718930 -0.747646 49.190945 0.74998540E+03 0.19679930E+05 10.759461 8.599468 -0.006295 1.981652 0.997519 31.854705 88.742952 0.631268 0.369761 -1.125668 -0.044299 -0.052562 -0.085060 0.109364 -0.107633 0.048914 -0.023965 0.044231 -0.009721 -0.109883 -0.022474 0.132357 12.747962 7.270572 1.591569 1.010429 15.123187 6.227369 15.850126 0.000004 281 O 9.749374 4.175202 8.462247 -0.708842 41.147288 0.64598810E+03 0.16286175E+05 9.467849 7.891532 0.179220 2.057584 0.998061 30.473291 82.484587 0.672020 0.361518 -1.135083 0.082026 -0.055946 -0.013674 0.100226 0.052818 0.010041 0.060578 0.111170 -0.014651 -0.103791 0.012039 0.091752 10.704259 8.878872 -3.721596 -2.769806 13.321980 3.062983 9.911926 0.000005 282 O 9.404304 7.140291 9.356644 -0.642447 34.990415 0.54201367E+03 0.13077855E+05 8.478899 7.225110 0.377171 2.157433 0.997356 28.549403 75.590667 0.702862 0.361169 -1.135395 0.071602 0.054795 0.023506 0.093176 -0.042066 -0.001622 -0.035929 0.107604 0.033223 -0.086159 0.021123 0.065036 9.327383 7.503759 2.376954 -2.414828 9.994696 -1.759357 10.483694 0.000008 283 O 7.071673 7.340417 7.520687 -0.671114 39.931825 0.60773656E+03 0.15106093E+05 9.333346 7.701409 0.158118 2.070622 0.996229 29.613204 79.871822 0.673307 0.365979 -1.130385 -0.033784 0.060717 -0.049495 0.085310 0.066707 0.018984 0.017423 0.082739 0.084796 -0.092933 0.015692 0.077240 10.627381 6.346922 -0.971295 -0.089295 11.431565 -4.261667 14.103657 0.000006 284 O 4.815094 17.914312 6.385425 -0.753362 46.492722 0.67622402E+03 0.17232020E+05 10.231967 8.016901 0.183216 2.046027 0.998323 31.437309 85.348069 0.674383 0.356413 -1.139953 0.094795 -0.093517 -0.037318 0.138290 0.037896 0.004033 0.048493 0.172680 0.099751 -0.124761 0.042040 0.082720 12.041985 6.560391 -1.000123 -1.169858 12.959325 5.791551 16.606238 0.000011 285 O 4.535860 18.881951 1.148737 -0.736575 47.568982 0.71283171E+03 0.18462351E+05 10.518853 8.357439 -0.035945 1.975924 0.997590 31.532884 87.173517 0.643599 0.367444 -1.127840 0.042365 -0.058181 -0.093522 0.118009 0.083270 -0.045370 -0.012775 0.085904 0.045794 -0.102832 -0.005543 0.108375 12.446989 6.933373 -0.610694 -0.096871 15.161917 6.487229 15.245677 0.000007 286 O 2.563056 21.545454 3.756133 -0.626973 36.006666 0.54715820E+03 0.13252601E+05 8.704698 7.319214 0.272382 2.131357 0.995806 28.351291 75.570666 0.688764 0.367153 -1.129085 -0.065343 0.046211 0.015692 0.081556 0.060211 0.015359 -0.034064 0.079717 0.018945 -0.089825 0.020648 0.069177 9.686651 8.188082 -2.485319 3.384948 9.326270 -1.576352 11.545600 0.000004 287 O 2.255444 18.622669 2.962797 -0.683511 39.859798 0.62587809E+03 0.15663092E+05 9.304407 7.800882 0.179741 2.071118 0.997436 29.877167 80.710588 0.671258 0.364610 -1.132076 -0.089964 -0.041245 -0.006588 0.099187 -0.071286 0.000869 0.047937 0.077556 -0.034924 -0.096533 0.003581 0.092952 10.532018 8.717958 3.603094 3.012429 12.736494 2.910156 10.141603 0.000005 288 O 5.059141 21.843433 1.955547 -0.665853 36.827266 0.56124835E+03 0.13680449E+05 8.815205 7.374485 0.142619 2.071207 0.995597 29.199096 78.075915 0.691546 0.363362 -1.132027 0.021736 0.067944 -0.048384 0.086197 -0.048545 -0.026884 0.016132 0.104610 0.094117 -0.087288 0.010491 0.076797 9.833705 6.188770 0.494380 0.680440 10.679228 -3.706488 12.633117 0.000006 289 O 10.655184 4.800915 3.341779 -0.729021 44.273798 0.62730126E+03 0.15744566E+05 9.960761 7.783618 0.035284 2.002915 0.997957 30.921423 84.297817 0.673804 0.362175 -1.131314 0.050182 -0.082217 -0.068890 0.118421 0.039646 -0.036621 0.032400 0.181029 -0.005620 -0.112330 0.004255 0.108075 11.623642 6.593644 0.588529 0.618774 13.502880 5.639970 14.774402 0.000005 290 O 10.339626 8.109449 4.278286 -0.646333 44.424475 0.59292273E+03 0.14655657E+05 10.055692 7.632809 0.102068 2.062071 0.995729 29.107683 78.436228 0.672507 0.368470 -1.127821 0.003197 0.088077 -0.019612 0.090291 -0.007400 -0.014801 -0.015534 0.169408 0.005235 -0.088821 0.002276 0.086545 11.996023 6.662921 1.631378 -1.943993 12.560642 -5.640384 16.764505 0.000008 291 O 9.782292 4.536196 1.347492 -0.692527 48.792206 0.67401076E+03 0.17149768E+05 10.629116 8.089027 0.167415 2.072488 0.995374 29.841895 80.774362 0.661238 0.364047 -1.134709 0.004691 -0.100345 0.023109 0.103078 -0.000170 -0.005701 -0.013785 0.166818 0.063437 -0.095614 0.022146 0.073468 12.690615 8.020302 -2.309717 3.838360 12.811709 -5.204263 17.239833 0.000009 292 O 1.936481 21.338020 1.702892 -0.747646 49.190960 0.74998568E+03 0.19679939E+05 10.759464 8.599470 -0.006296 1.981652 0.997519 31.854708 88.742971 0.631268 0.369762 -1.125668 -0.044299 0.052562 0.085060 0.109364 0.107633 -0.048915 -0.023965 0.044231 -0.009721 -0.109883 -0.022474 0.132357 12.747965 7.270574 -1.591570 -1.010430 15.123192 6.227371 15.850130 0.000003 293 O 4.073874 19.270986 16.803219 -0.708842 41.147292 0.64598818E+03 0.16286178E+05 9.467850 7.891533 0.179220 2.057584 0.998061 30.473291 82.484591 0.672020 0.361518 -1.135083 0.082026 0.055946 0.013674 0.100226 -0.052818 -0.010041 0.060578 0.111169 -0.014650 -0.103790 0.012039 0.091752 10.704260 8.878873 3.721596 2.769806 13.321981 3.062983 9.911927 0.000006 294 O 3.728804 16.305897 15.908822 -0.642447 34.990432 0.54201399E+03 0.13077865E+05 8.478902 7.225112 0.377171 2.157433 0.997356 28.549410 75.590693 0.702862 0.361169 -1.135395 0.071602 -0.054795 -0.023506 0.093176 0.042066 0.001622 -0.035929 0.107604 0.033223 -0.086159 0.021123 0.065036 9.327386 7.503761 -2.376955 2.414829 9.994699 -1.759357 10.483697 0.000008 295 O 1.396173 18.538379 0.901135 -0.671114 39.931832 0.60773671E+03 0.15106098E+05 9.333349 7.701410 0.158118 2.070622 0.996229 29.613204 79.871830 0.673307 0.365979 -1.130385 -0.033784 -0.060717 0.049495 0.085310 -0.066707 -0.018984 0.017423 0.082739 0.084796 -0.092933 0.015693 0.077240 10.627384 6.346924 0.971295 0.089295 11.431567 -4.261668 14.103660 0.000006 296 O 10.490594 7.964484 2.036397 -0.753362 46.492725 0.67622408E+03 0.17232022E+05 10.231967 8.016902 0.183216 2.046027 0.998323 31.437310 85.348073 0.674383 0.356413 -1.139953 0.094795 0.093517 0.037318 0.138290 -0.037896 -0.004033 0.048493 0.172680 0.099751 -0.124761 0.042041 0.082720 12.041985 6.560391 1.000123 1.169858 12.959326 5.791551 16.606238 0.000010 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000000 The total net atomic charge of the unit cell is 0.000001 Accuracy of reproducing the electrostatic potential in the unit cell: The inner radius (bohr) = 5.0000 The outer radius (bohr) = 12.0000 Valid grid points have density less than (e/(bohr^3)) = 0.0001 The number of valid grid points were= 290172 The rms potential error without charges in kcal/mol is= 6.43451 The rms potential error with partial charges in kcal/mol is= 1.70274 The RRMSE value at monopole order= 0.26463 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.71739 The RRMSE value at monopole order with cloud penetration is= 0.26690 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.79380 The RRMSE value at dipole order= 0.12337 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.80446 The RRMSE value at dipole order with cloud penetration= 0.12502 ****************************************************** 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.