186 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 7.593900 0.000000 0.000000 }, { 0.000000 10.446000 0.000000 }, { 0.000000 -4.773285 30.137334 }] Sm 2.805490 2.087013 23.146979 2.147743 Sm 6.602440 1.199060 22.059022 2.147744 Sm 4.788410 3.585702 6.990355 2.147745 Sm 0.991460 4.473655 8.078312 2.147744 Co 4.181809 -1.163576 26.216467 0.858862 Co 0.384859 4.449648 18.989534 0.859304 Co 3.412091 6.836291 3.920867 0.859332 Co 7.209041 1.223067 11.147800 0.858996 Co 3.796950 0.000000 0.000000 0.660297 Co 0.000000 -2.386642 15.068667 0.663436 H 4.182720 3.510465 27.657031 0.155032 H 1.144401 4.148782 26.436469 0.146714 H 6.673519 -3.401366 29.706370 0.108601 H 1.379052 5.894505 23.579450 0.150446 H 4.330801 6.279639 24.537817 0.142704 H 7.356211 -0.938662 26.385236 0.112914 H 0.821660 -4.151516 28.262792 0.302517 H 1.406390 -2.270660 25.291251 0.306502 H 0.385770 -0.224392 17.548970 0.155030 H 4.941351 -0.862710 18.769532 0.146716 H 2.876569 6.687439 15.499631 0.108600 H 5.176002 -2.608432 21.626551 0.150446 H 0.533851 -2.993566 20.668184 0.142703 H 3.559261 4.224734 18.820765 0.112913 H 4.618610 7.437589 16.943209 0.302525 H 5.203340 5.556733 19.914750 0.306500 H 3.411180 2.162250 2.480303 0.155032 H 6.449499 1.523933 3.700865 0.146714 H 0.920381 9.074081 0.430964 0.108601 H 6.214848 -0.221790 6.557884 0.150446 H 3.263099 -0.606924 5.599517 0.142705 H 0.237689 6.611377 3.752098 0.112914 H 6.772240 9.824231 1.874542 0.302517 H 6.187510 7.943375 4.846083 0.306501 H 7.208130 5.897107 12.588364 0.155029 H 2.652549 6.535425 11.367802 0.146716 H 4.717331 -1.014724 14.637703 0.108600 H 2.417898 8.281147 8.510783 0.150446 H 7.060049 8.666281 9.469150 0.142703 H 4.034639 1.447981 11.316569 0.112914 H 2.975290 -1.764874 13.194125 0.302525 H 2.390560 0.115982 10.222584 0.306500 C 3.269933 -3.305826 27.817061 0.461714 C 4.017932 -2.361980 28.782962 0.452953 C 4.909456 1.684954 25.919614 0.674032 C 5.708335 2.837077 26.460881 -0.026047 C 5.092469 3.633741 27.412919 -0.173521 C 5.879957 4.624676 27.995775 0.147460 C 7.198258 4.830412 27.600373 0.144694 C 0.234652 4.016725 26.676664 -0.175014 C 7.073718 3.006255 26.118219 -0.063499 C 0.079736 2.142294 25.070043 0.653156 C 6.620362 -4.138070 29.107843 0.194173 C -0.002278 4.194714 22.083734 0.657481 C 7.120041 5.111900 23.191583 -0.023923 C 0.448040 5.979021 23.751534 -0.202883 C 7.539224 -3.465516 24.577900 0.167749 C 6.165487 -3.313607 24.845520 0.136797 C 5.255738 6.216041 24.332582 -0.150087 C 5.737191 5.204891 23.508025 -0.078348 C 4.760616 4.178424 23.057170 0.632578 C 7.181551 -1.712465 25.862655 0.218237 C 7.066883 6.591898 17.388940 0.461714 C 0.220982 5.648052 16.423039 0.452969 C 1.112506 1.601118 19.286387 0.674035 C 1.911385 0.448996 18.745120 -0.026031 C 1.295519 -0.347668 17.793082 -0.173533 C 2.083007 -1.338603 17.210226 0.147492 C 3.401308 -1.544339 17.605628 0.144706 C 4.031602 -0.730653 18.529337 -0.175015 C 3.276768 0.279817 19.087782 -0.063491 C 3.876686 1.143778 20.135958 0.653157 C 2.823412 7.424143 16.098158 0.194206 C 3.794672 -0.908642 23.122267 0.657482 C 3.323091 -1.825827 22.014418 -0.023937 C 4.244990 -2.692949 21.454467 -0.202882 C 3.742274 6.751588 20.628101 0.167752 C 2.368537 6.599679 20.360481 0.136807 C 1.458788 -2.929969 20.873419 -0.150078 C 1.940241 -1.918818 21.697976 -0.078357 C 0.963666 -0.892352 22.148831 0.632576 C 3.384601 4.998538 19.343346 0.218246 C 4.323967 8.978541 2.320273 0.461717 C 3.575968 8.034695 1.354372 0.452952 C 2.684444 3.987761 4.217720 0.674038 C 1.885565 2.835638 3.676453 -0.026050 C 2.501431 2.038974 2.724415 -0.173513 C 1.713943 1.048039 2.141559 0.147463 C 0.395642 0.842303 2.536961 0.144695 C 7.359248 1.655990 3.460670 -0.175014 C 0.520182 2.666460 4.019115 -0.063506 C 7.514164 3.530421 5.067291 0.653157 C 0.973538 9.810785 1.029491 0.194181 C 0.002278 1.478001 8.053600 0.657483 C 0.473859 0.560815 6.945751 -0.023936 C 7.145860 -0.306306 6.385800 -0.202882 C 0.054676 9.138231 5.559434 0.167753 C 1.428413 8.986322 5.291814 0.136809 C 2.338162 -0.543326 5.804752 -0.150078 C 1.856709 0.467824 6.629309 -0.078357 C 2.833284 1.494291 7.080164 0.632577 C 0.412349 7.385180 4.274679 0.218250 C 0.527017 -0.919183 12.748394 0.461713 C 7.372918 0.024663 13.714295 0.452963 C 6.481394 4.071597 10.850947 0.674037 C 5.682515 5.223719 11.392214 -0.026042 C 6.298381 6.020383 12.344252 -0.173524 C 5.510893 7.011318 12.927108 0.147496 C 4.192592 7.217054 12.531706 0.144708 C 3.562298 6.403368 11.607997 -0.175014 C 4.317132 5.392898 11.049552 -0.063501 C 3.717214 4.528937 10.001376 0.653157 C 4.770488 -1.751428 14.039176 0.194214 C 3.799228 6.581357 7.015067 0.657484 C 4.270809 7.498542 8.122916 -0.023929 C 3.348910 8.365664 8.682867 -0.202882 C 3.851626 -1.078873 9.509233 0.167750 C 5.225363 -0.926964 9.776853 0.136802 C 6.135112 8.602684 9.263915 -0.150083 C 5.653659 7.591533 8.439358 -0.078352 C 6.630234 6.565067 7.988503 0.632578 C 4.209299 0.674177 10.793988 0.218248 N 5.555697 5.558071 28.968307 -0.315372 N 0.028097 5.918527 28.314929 -0.279598 N 5.980956 -2.192948 25.651392 -0.355152 N 0.541445 -2.432641 25.258702 -0.275154 N 1.758747 -2.271998 16.237694 -0.315615 N 3.825047 -2.632454 16.891072 -0.279581 N 2.184006 5.479020 19.554609 -0.355178 N 4.338395 5.718714 19.947299 -0.275152 N 2.038203 0.114644 1.169027 -0.315372 N -0.028097 -0.245812 1.822405 -0.279597 N 1.612944 7.865663 4.485942 -0.355209 N 7.052455 8.105356 4.878632 -0.275150 N 5.835153 7.944713 13.899640 -0.315617 N 3.768853 8.305169 13.246262 -0.279583 N 5.409894 0.193695 10.582725 -0.355177 N 3.255505 -0.045999 10.190035 -0.275152 O 2.809743 -4.384304 28.301368 -0.487902 O 4.071090 -2.698689 29.998702 -0.456212 O 3.162859 -2.946211 26.634773 -0.505666 O 4.504701 -1.342561 28.289011 -0.475260 O 5.184356 0.565445 26.412360 -0.532241 O 3.979204 1.926681 25.125495 -0.694685 O 1.334248 2.125091 24.974206 -0.664688 O 6.902096 1.460062 24.345240 -0.681460 O 7.275716 4.547885 20.942132 -0.546806 O 0.665226 3.150026 22.361299 -0.753845 O 5.188912 3.057795 22.613850 -0.761643 O 3.525088 4.373135 23.186459 -0.625214 O 6.606693 7.670377 16.904633 -0.487801 O 0.274140 5.984761 15.207299 -0.456319 O 6.959809 6.232284 18.571228 -0.505584 O 0.707751 4.628634 16.916990 -0.475182 O 1.387406 2.720628 18.793641 -0.532247 O 0.182254 1.359392 20.080506 -0.694691 O 5.131198 1.160982 20.231795 -0.664688 O 3.105146 1.826010 20.860761 -0.681454 O 3.478766 -1.261813 24.263869 -0.546806 O 4.462176 0.136047 22.844702 -0.753836 O 1.391962 0.228277 22.592151 -0.761646 O 7.322038 -1.087062 22.019542 -0.625214 O 4.784157 10.057019 1.835966 -0.487903 O 3.522810 8.371404 0.138632 -0.456193 O 4.431041 8.618926 3.502561 -0.505712 O 3.089199 7.015276 1.848323 -0.475302 O 2.409544 5.107270 3.724974 -0.532286 O 3.614696 3.746034 5.011839 -0.694695 O 6.259652 3.547624 5.163128 -0.664686 O 0.691804 4.212653 5.792094 -0.681462 O 0.318184 1.124830 9.195202 -0.546817 O 6.928674 2.522689 7.776035 -0.753839 O 2.404988 2.614920 7.523484 -0.761647 O 4.068812 1.299580 6.950875 -0.625213 O 0.987207 -1.997662 13.232701 -0.487795 O 7.319760 -0.312046 14.930035 -0.456288 O 0.634091 -0.559569 11.566106 -0.505600 O 6.886149 1.044081 13.220344 -0.475187 O 6.206494 2.952087 11.343693 -0.532250 O 7.411646 4.313323 10.056828 -0.694692 O 2.462702 4.511733 9.905539 -0.664686 O 4.488754 3.846705 9.276573 -0.681464 O 4.115134 6.934528 5.873465 -0.546848 O 3.131724 5.536668 7.292632 -0.753840 O 6.201938 5.444438 7.545183 -0.761644 O 0.271862 6.759777 8.117792 -0.625213 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 2.805490 2.087013 23.146979 2.147743 151.039148 0.36546657E+04 0.12904022E+06 17.948772 15.771883 2.478599 2.487030 0.999633 78.085272 182.552312 0.679638 0.255241 -1.363625 -0.033230 -0.008247 0.017494 0.038448 -0.021191 0.058544 -0.015065 -0.026525 0.028199 -0.065166 -0.001483 0.066649 20.203427 24.143652 1.597067 1.666109 19.114291 1.239626 17.352338 -0.000212 2 Sm 6.602440 1.199060 22.059022 2.147744 151.039254 0.36546647E+04 0.12904018E+06 17.948784 15.771880 2.478598 2.487030 0.999633 78.085234 182.552228 0.679639 0.255241 -1.363625 -0.033230 0.008251 -0.017498 0.038451 0.021191 -0.058544 -0.015066 -0.026525 0.028195 -0.065167 -0.001483 0.066650 20.203452 24.143690 -1.597078 -1.666131 19.114261 1.239644 17.352404 -0.000212 3 Sm 4.788410 3.585702 6.990355 2.147745 151.038898 0.36546552E+04 0.12903975E+06 17.948748 15.771854 2.478600 2.487031 0.999633 78.085203 182.552057 0.679640 0.255241 -1.363626 0.033229 0.008248 -0.017498 0.038449 -0.021191 0.058544 -0.015064 -0.026526 0.028196 -0.065167 -0.001482 0.066649 20.203401 24.143634 1.597054 1.666133 19.114221 1.239629 17.352348 -0.000212 4 Sm 0.991460 4.473655 8.078312 2.147744 151.038739 0.36546532E+04 0.12903966E+06 17.948734 15.771851 2.478600 2.487031 0.999633 78.085225 182.552082 0.679640 0.255241 -1.363626 0.033230 -0.008247 0.017496 0.038450 0.021191 -0.058544 -0.015065 -0.026524 0.028196 -0.065167 -0.001483 0.066650 20.203383 24.143600 -1.597064 -1.666122 19.114242 1.239621 17.352307 -0.000211 5 Co 4.181809 -1.163576 26.216467 0.858862 107.326542 0.22367490E+04 0.73345833E+05 16.934118 14.258671 0.824734 2.114215 0.997247 46.928901 123.996698 0.547994 0.340857 -1.208096 -0.050032 0.046250 -0.004518 0.068284 0.097645 0.047565 0.053809 -0.059075 0.180435 -0.132312 -0.005595 0.137907 19.445838 13.604380 2.057712 -1.396378 23.149070 -6.941325 21.584063 2.692536 6 Co 0.384859 4.449648 18.989534 0.859304 107.291100 0.22358292E+04 0.73307523E+05 16.930069 14.255431 0.825189 2.114428 0.997245 46.921211 123.966122 0.548079 0.340842 -1.208119 -0.050000 -0.046237 0.004539 0.068253 -0.097707 -0.047551 0.053787 -0.059102 0.180556 -0.132395 -0.005528 0.137923 19.441032 13.601309 -2.057219 1.395937 23.143152 -6.939074 21.578635 2.692732 7 Co 3.412091 6.836291 3.920867 0.859332 107.289186 0.22357668E+04 0.73304728E+05 16.929560 14.254952 0.825465 2.114510 0.997245 46.921532 123.965011 0.548106 0.340829 -1.208135 0.049988 -0.046224 0.004528 0.068234 0.097743 0.047607 0.053784 -0.059173 0.180641 -0.132458 -0.005526 0.137984 19.440491 13.600908 2.057237 -1.395897 23.142496 -6.938884 21.578069 2.692873 8 Co 7.209041 1.223067 11.147800 0.858996 107.315971 0.22364797E+04 0.73334493E+05 16.932742 14.257591 0.824972 2.114306 0.997246 46.927065 123.988052 0.548030 0.340846 -1.208110 0.050019 0.046247 -0.004526 0.068273 -0.097668 -0.047578 0.053796 -0.059103 0.180475 -0.132345 -0.005576 0.137921 19.444170 13.603350 -2.057504 1.396209 23.146997 -6.940486 21.582162 2.692497 9 Co 3.796950 0.000000 0.000000 0.660297 119.750688 0.22344511E+04 0.73766235E+05 19.690579 15.353856 0.678961 2.042830 0.994167 51.194902 138.864517 0.468947 0.395636 -1.155794 -0.000001 0.000000 -0.000002 0.000002 0.031925 0.045903 0.023286 -0.127864 0.064149 -0.096151 0.013944 0.082207 24.357375 21.232077 -1.800454 -7.755118 17.001324 -8.343277 34.838725 0.832399 10 Co 0.000000 -2.386642 15.068667 0.663436 119.661121 0.22324836E+04 0.73676381E+05 19.673344 15.341367 0.681283 2.044074 0.994133 51.138902 138.635908 0.469456 0.395340 -1.156146 -0.000001 -0.000000 0.000004 0.000004 -0.031858 -0.046063 0.023055 -0.127844 0.064627 -0.096300 0.014281 0.082019 24.335340 21.214342 1.799031 7.747533 16.987449 -8.335227 34.804230 0.830223 11 H 4.182720 3.510465 27.657031 0.155032 0.968875 0.70713281E+01 0.67904013E+02 1.681396 1.607172 -1.061000 2.409902 0.996919 3.354660 9.557810 0.465647 1.369793 -0.690900 -0.039914 -0.007340 0.010392 0.041893 0.008379 -0.002114 0.007290 0.013680 -0.028699 -0.015527 -0.000138 0.015665 1.694594 2.109730 0.071750 -0.242986 1.421905 0.066062 1.552147 -0.000113 12 H 1.144401 4.148782 26.436469 0.146714 0.949723 0.69516774E+01 0.66601034E+02 1.664087 1.596308 -1.098279 2.381095 0.996886 3.455566 9.896992 0.465093 1.374596 -0.688947 0.040234 0.001707 -0.008523 0.041162 0.004245 -0.004518 0.002629 0.015731 -0.022546 -0.010587 -0.002801 0.013387 1.680938 2.146365 0.090108 -0.186797 1.421938 0.057508 1.474511 -0.000021 13 H 6.673519 -3.401366 29.706370 0.108601 1.212257 0.90303665E+01 0.90657701E+02 1.842048 1.733547 -0.809751 2.502104 0.999410 3.369464 9.295089 0.488888 1.247950 -0.719078 -0.000629 0.049969 0.039289 0.063568 0.010787 -0.005762 0.017469 -0.002138 -0.016253 -0.023876 0.004843 0.019033 1.871076 1.521794 -0.000243 0.092643 2.004663 0.550864 2.086772 -0.000067 14 H 1.379052 5.894505 23.579450 0.150446 0.862565 0.60982195E+01 0.56907050E+02 1.598663 1.523621 -1.084690 2.391714 0.996382 3.463334 9.997432 0.459792 1.427520 -0.678095 0.038055 -0.005327 -0.005538 0.038823 0.003860 0.000211 0.012514 0.010535 -0.014977 -0.016694 0.005353 0.011341 1.640484 2.190098 -0.077345 -0.182920 1.363960 0.017592 1.367395 0.000111 15 H 4.330801 6.279639 24.537817 0.142704 0.935867 0.69369325E+01 0.66926915E+02 1.689440 1.626148 -1.317485 2.275872 0.993740 3.660405 10.782605 0.444108 1.429499 -0.677113 -0.039912 0.003349 0.009983 0.041278 -0.000982 -0.003752 0.002491 0.015050 -0.025472 -0.009952 -0.002618 0.012570 1.717255 2.213778 -0.051516 -0.153912 1.461572 0.050460 1.476414 -0.000112 16 H 7.356211 -0.938662 26.385236 0.112914 1.202571 0.86550632E+01 0.85671667E+02 1.810012 1.680153 -0.767615 2.522986 0.999729 3.263541 8.837694 0.505918 1.223091 -0.725244 0.004753 0.053025 0.032271 0.062255 0.008719 -0.000098 0.017961 -0.000446 -0.014956 -0.020908 0.000996 0.019912 1.852599 1.476108 0.110896 0.082590 2.378540 0.492190 1.703149 -0.000104 17 H 0.821660 -4.151516 28.262792 0.302517 0.573990 0.34676428E+01 0.28242946E+02 1.247275 1.171846 -1.007175 2.499750 0.999996 2.658794 7.290158 0.506398 1.485040 -0.668031 0.024682 0.015875 -0.002596 0.029461 0.007817 -0.007079 0.014558 -0.019034 -0.003278 -0.020421 0.000118 0.020303 1.276280 1.679382 0.259007 -0.018290 1.085902 -0.014840 1.063555 -0.000006 18 H 1.406390 -2.270660 25.291251 0.306502 0.549060 0.32976970E+01 0.26734341E+02 1.246927 1.170816 -1.138076 2.443671 0.999891 2.734955 7.677633 0.484673 1.558828 -0.654776 0.031804 0.005171 -0.002582 0.032325 -0.001474 -0.004631 0.017029 -0.001673 -0.029614 -0.021176 0.003441 0.017735 1.282679 1.725830 0.128258 0.048328 1.058461 -0.020881 1.063746 0.000009 19 H 0.385770 -0.224392 17.548970 0.155030 0.968914 0.70717166E+01 0.67908877E+02 1.681460 1.607230 -1.061091 2.409859 0.996917 3.354767 9.558287 0.465631 1.369818 -0.690895 -0.039916 0.007343 -0.010392 0.041895 -0.008381 0.002113 0.007282 0.013681 -0.028697 -0.015519 -0.000147 0.015666 1.694659 2.109814 -0.071756 0.242999 1.421956 0.066067 1.552206 -0.000112 20 H 4.941351 -0.862710 18.769532 0.146716 0.949698 0.69514325E+01 0.66598014E+02 1.664051 1.596275 -1.098214 2.381128 0.996886 3.455492 9.896688 0.465100 1.374588 -0.688948 0.040235 -0.001708 0.008523 0.041163 -0.004248 0.004516 0.002631 0.015732 -0.022550 -0.010589 -0.002800 0.013388 1.680903 2.146316 -0.090104 0.186792 1.421910 0.057505 1.474482 -0.000022 21 H 2.876569 6.687439 15.499631 0.108600 1.212277 0.90305839E+01 0.90660675E+02 1.842088 1.733584 -0.809787 2.502091 0.999409 3.369518 9.295361 0.488875 1.247973 -0.719073 -0.000629 -0.049974 -0.039288 0.063572 -0.010784 0.005758 0.017471 -0.002141 -0.016260 -0.023874 0.004838 0.019035 1.871117 1.521826 0.000242 -0.092649 2.004703 0.550879 2.086820 -0.000067 22 H 5.176002 -2.608432 21.626551 0.150446 0.862563 0.60982075E+01 0.56906909E+02 1.598662 1.523620 -1.084688 2.391715 0.996382 3.463329 9.997414 0.459792 1.427520 -0.678095 0.038055 0.005326 0.005537 0.038823 -0.003860 -0.000211 0.012514 0.010535 -0.014978 -0.016694 0.005353 0.011341 1.640483 2.190096 0.077345 0.182919 1.363959 0.017592 1.367393 0.000111 23 H 0.533851 -2.993566 20.668184 0.142703 0.935874 0.69370027E+01 0.66927764E+02 1.689449 1.626156 -1.317502 2.275863 0.993740 3.660421 10.782668 0.444107 1.429498 -0.677113 -0.039912 -0.003349 -0.009983 0.041278 0.000982 0.003752 0.002490 0.015050 -0.025471 -0.009951 -0.002618 0.012569 1.717264 2.213793 0.051515 0.153913 1.461579 0.050460 1.476421 -0.000112 24 H 3.559261 4.224734 18.820765 0.112913 1.202591 0.86552497E+01 0.85674051E+02 1.810039 1.680176 -0.767623 2.522983 0.999729 3.263572 8.837831 0.505912 1.223098 -0.725242 0.004753 -0.053026 -0.032271 0.062255 -0.008719 0.000098 0.017961 -0.000448 -0.014954 -0.020907 0.000995 0.019912 1.852627 1.476128 -0.110897 -0.082591 2.378580 0.492200 1.703172 -0.000104 25 H 4.618610 7.437589 16.943209 0.302525 0.573968 0.34674770E+01 0.28241344E+02 1.247260 1.171832 -1.007195 2.499753 0.999996 2.658752 7.290083 0.506391 1.485075 -0.668025 0.024687 -0.015875 0.002598 0.029466 -0.007817 0.007083 0.014559 -0.019030 -0.003283 -0.020424 0.000122 0.020302 1.276265 1.679364 -0.259004 0.018291 1.085889 -0.014841 1.063542 -0.000007 26 H 5.203340 5.556733 19.914750 0.306500 0.549080 0.32978512E+01 0.26735951E+02 1.246964 1.170849 -1.138117 2.443649 0.999891 2.735027 7.677932 0.484662 1.558843 -0.654773 0.031803 -0.005171 0.002582 0.032324 0.001475 0.004633 0.017028 -0.001673 -0.029613 -0.021175 0.003440 0.017735 1.282719 1.725894 -0.128265 -0.048331 1.058490 -0.020882 1.063774 0.000009 27 H 3.411180 2.162250 2.480303 0.155032 0.968867 0.70712485E+01 0.67903019E+02 1.681383 1.607160 -1.060984 2.409910 0.996919 3.354640 9.557719 0.465650 1.369789 -0.690901 0.039914 0.007340 -0.010393 0.041893 0.008379 -0.002113 0.007290 0.013680 -0.028699 -0.015527 -0.000138 0.015664 1.694581 2.109714 0.071749 -0.242984 1.421894 0.066061 1.552135 -0.000112 28 H 6.449499 1.523933 3.700865 0.146714 0.949718 0.69516283E+01 0.66600416E+02 1.664078 1.596300 -1.098268 2.381101 0.996886 3.455551 9.896923 0.465095 1.374593 -0.688947 -0.040234 -0.001707 0.008523 0.041162 0.004245 -0.004518 0.002629 0.015731 -0.022546 -0.010587 -0.002801 0.013387 1.680930 2.146353 0.090107 -0.186795 1.421932 0.057508 1.474504 -0.000022 29 H 0.920381 9.074081 0.430964 0.108601 1.212248 0.90302790E+01 0.90656577E+02 1.842036 1.733537 -0.809747 2.502107 0.999410 3.369451 9.295032 0.488890 1.247948 -0.719078 0.000629 -0.049970 -0.039289 0.063569 0.010786 -0.005762 0.017468 -0.002139 -0.016254 -0.023875 0.004842 0.019033 1.871064 1.521785 -0.000243 0.092642 2.004650 0.550859 2.086758 -0.000067 30 H 6.214848 -0.221790 6.557884 0.150446 0.862561 0.60981837E+01 0.56906619E+02 1.598657 1.523616 -1.084681 2.391718 0.996382 3.463321 9.997378 0.459793 1.427518 -0.678095 -0.038055 0.005327 0.005537 0.038823 0.003861 0.000211 0.012514 0.010535 -0.014978 -0.016694 0.005353 0.011341 1.640478 2.190089 -0.077344 -0.182919 1.363955 0.017592 1.367390 0.000111 31 H 3.263099 -0.606924 5.599517 0.142705 0.935854 0.69368116E+01 0.66925456E+02 1.689426 1.626134 -1.317467 2.275882 0.993741 3.660376 10.782496 0.444110 1.429500 -0.677112 0.039913 -0.003349 -0.009984 0.041279 -0.000983 -0.003753 0.002491 0.015051 -0.025472 -0.009952 -0.002619 0.012570 1.717240 2.213758 -0.051515 -0.153911 1.461560 0.050459 1.476403 -0.000112 32 H 0.237689 6.611377 3.752098 0.112914 1.202561 0.86549824E+01 0.85670686E+02 1.810004 1.680147 -0.767604 2.522993 0.999729 3.263533 8.837669 0.505919 1.223093 -0.725244 -0.004752 -0.053026 -0.032272 0.062256 0.008718 -0.000098 0.017961 -0.000449 -0.014954 -0.020908 0.000995 0.019913 1.852590 1.476102 0.110894 0.082588 2.378527 0.492186 1.703141 -0.000104 33 H 6.772240 9.824231 1.874542 0.302517 0.573987 0.34676207E+01 0.28242714E+02 1.247270 1.171842 -1.007172 2.499751 0.999996 2.658785 7.290121 0.506400 1.485038 -0.668032 -0.024682 -0.015875 0.002596 0.029461 0.007817 -0.007079 0.014558 -0.019034 -0.003279 -0.020421 0.000118 0.020303 1.276275 1.679375 0.259006 -0.018290 1.085898 -0.014840 1.063551 -0.000006 34 H 6.187510 7.943375 4.846083 0.306501 0.549074 0.32977990E+01 0.26735422E+02 1.246955 1.170841 -1.138102 2.443658 0.999891 2.735007 7.677861 0.484664 1.558844 -0.654773 -0.031804 -0.005170 0.002582 0.032325 -0.001476 -0.004633 0.017027 -0.001672 -0.029612 -0.021174 0.003440 0.017734 1.282710 1.725880 0.128264 0.048331 1.058483 -0.020882 1.063767 0.000009 35 H 7.208130 5.897107 12.588364 0.155029 0.968911 0.70716860E+01 0.67908488E+02 1.681455 1.607225 -1.061086 2.409861 0.996917 3.354758 9.558244 0.465632 1.369815 -0.690896 0.039915 -0.007344 0.010393 0.041895 -0.008381 0.002113 0.007282 0.013682 -0.028697 -0.015519 -0.000147 0.015666 1.694654 2.109810 -0.071756 0.242999 1.421951 0.066066 1.552201 -0.000112 36 H 2.652549 6.535425 11.367802 0.146716 0.949700 0.69514430E+01 0.66598128E+02 1.664052 1.596276 -1.098211 2.381129 0.996886 3.455491 9.896680 0.465101 1.374586 -0.688949 -0.040235 0.001708 -0.008522 0.041163 -0.004247 0.004516 0.002631 0.015731 -0.022549 -0.010588 -0.002800 0.013388 1.680903 2.146316 -0.090105 0.186792 1.421910 0.057505 1.474482 -0.000022 37 H 4.717331 -1.014724 14.637703 0.108600 1.212285 0.90306543E+01 0.90661588E+02 1.842098 1.733592 -0.809798 2.502086 0.999409 3.369528 9.295409 0.488873 1.247975 -0.719072 0.000629 0.049974 0.039289 0.063572 -0.010784 0.005759 0.017471 -0.002142 -0.016260 -0.023874 0.004839 0.019036 1.871127 1.521834 0.000242 -0.092649 2.004715 0.550884 2.086833 -0.000067 38 H 2.417898 8.281147 8.510783 0.150446 0.862564 0.60982187E+01 0.56907034E+02 1.598662 1.523620 -1.084688 2.391715 0.996382 3.463331 9.997419 0.459792 1.427519 -0.678095 -0.038055 -0.005327 -0.005538 0.038823 -0.003860 -0.000211 0.012514 0.010535 -0.014978 -0.016694 0.005353 0.011341 1.640483 2.190097 0.077345 0.182919 1.363960 0.017592 1.367394 0.000111 39 H 7.060049 8.666281 9.469150 0.142703 0.935870 0.69369592E+01 0.66927213E+02 1.689441 1.626149 -1.317485 2.275871 0.993741 3.660405 10.782596 0.444109 1.429495 -0.677113 0.039912 0.003349 0.009983 0.041278 0.000982 0.003752 0.002491 0.015050 -0.025471 -0.009951 -0.002618 0.012569 1.717256 2.213780 0.051515 0.153912 1.461573 0.050460 1.476415 -0.000112 40 H 4.034639 1.447981 11.316569 0.112914 1.202562 0.86549850E+01 0.85670677E+02 1.810002 1.680145 -0.767610 2.522990 0.999729 3.263527 8.837637 0.505920 1.223089 -0.725244 -0.004753 0.053025 0.032272 0.062256 -0.008719 0.000098 0.017961 -0.000447 -0.014955 -0.020908 0.000995 0.019912 1.852588 1.476100 -0.110895 -0.082589 2.378524 0.492186 1.703139 -0.000104 41 H 2.975290 -1.764874 13.194125 0.302525 0.573970 0.34674925E+01 0.28241506E+02 1.247264 1.171835 -1.007195 2.499753 0.999996 2.658758 7.290108 0.506390 1.485077 -0.668025 -0.024688 0.015875 -0.002597 0.029466 -0.007817 0.007083 0.014559 -0.019030 -0.003284 -0.020424 0.000122 0.020302 1.276269 1.679369 -0.259005 0.018291 1.085892 -0.014841 1.063545 -0.000007 42 H 2.390560 0.115982 10.222584 0.306500 0.549070 0.32977705E+01 0.26735090E+02 1.246942 1.170829 -1.138088 2.443663 0.999891 2.734985 7.677744 0.484671 1.558828 -0.654776 -0.031803 0.005171 -0.002582 0.032324 0.001474 0.004632 0.017028 -0.001673 -0.029613 -0.021175 0.003440 0.017735 1.282695 1.725856 -0.128262 -0.048329 1.058473 -0.020881 1.063757 0.000009 43 C 3.269933 -3.305826 27.817061 0.461714 23.552845 0.28176194E+03 0.59831394E+04 7.379531 5.848697 0.155787 2.089457 0.999664 23.511208 65.645979 0.633566 0.455268 -1.033845 -0.052595 -0.084914 -0.084309 0.130708 -0.085697 -0.057895 0.023671 0.099519 -0.168779 -0.081396 -0.064834 0.146230 8.272240 5.658166 1.702968 0.310000 7.837043 -3.067701 11.321511 -0.004457 44 C 4.017932 -2.361980 28.782962 0.452953 24.906146 0.28785617E+03 0.61395664E+04 7.639117 5.914252 0.001964 2.036202 0.999443 23.654395 65.988795 0.630215 0.455675 -1.034585 0.046748 0.086352 0.086540 0.130886 -0.086764 -0.036131 0.027732 0.098177 -0.180342 -0.075601 -0.064355 0.139956 8.640701 5.211831 1.708769 -0.129377 8.689942 -3.345332 12.020331 -0.001763 45 C 4.909456 1.684954 25.919614 0.674032 22.603867 0.23383653E+03 0.47998529E+04 7.546723 5.557210 -0.334619 1.959635 0.998864 22.036702 63.054567 0.602501 0.495259 -0.999546 -0.041622 -0.043625 -0.018238 0.062994 -0.036913 -0.092279 0.024124 0.083603 0.094515 -0.075097 -0.055844 0.130941 8.886961 7.778021 1.245920 2.726732 12.100439 0.086104 6.782423 0.001213 46 C 5.708335 2.837077 26.460881 -0.026047 38.962239 0.46873184E+03 0.11168815E+05 9.992401 7.232791 -0.167686 1.947045 0.998753 27.808677 79.079732 0.614193 0.418522 -1.068605 0.020878 0.031082 0.017406 0.041291 -0.019583 0.015469 -0.030283 0.014977 0.051148 -0.036819 -0.009825 0.046644 12.060291 11.475485 2.834704 -0.810351 14.062271 6.040930 10.643117 0.001231 47 C 5.092469 3.633741 27.412919 -0.173521 35.948269 0.46092686E+03 0.11016278E+05 9.499607 7.218299 0.051799 1.995203 0.998564 29.865139 87.091778 0.604553 0.423905 -1.057514 -0.001607 -0.010149 0.002497 0.010574 -0.007295 0.004221 -0.019028 -0.004666 -0.008827 -0.019023 -0.003666 0.022689 10.860168 9.452112 1.300114 -0.889542 11.870374 6.135481 11.258017 0.001580 48 C 5.879957 4.624676 27.995775 0.147460 31.265955 0.37470446E+03 0.85080008E+04 8.825265 6.589826 -0.090860 1.989404 0.999572 26.067789 74.217861 0.620693 0.434601 -1.050411 -0.064621 0.019888 0.044978 0.081207 -0.009523 -0.005428 0.015817 -0.026255 -0.007116 -0.015051 -0.011890 0.026941 10.273595 9.081542 2.048322 -0.310080 11.089865 5.834319 10.649377 -0.001363 49 C 7.198258 4.830412 27.600373 0.144694 30.725471 0.36497885E+03 0.82146746E+04 8.684134 6.471993 0.076105 2.049962 0.999756 25.541157 71.878448 0.632330 0.430368 -1.055316 0.060888 0.050417 0.015123 0.080485 0.029067 0.009098 0.045396 -0.014325 -0.054108 -0.051279 -0.010576 0.061855 10.092132 8.399061 -0.165965 -2.000891 10.341646 6.096472 11.535690 0.000546 50 C 0.234652 4.016725 26.676664 -0.175014 35.909360 0.47006142E+03 0.11302033E+05 9.491391 7.299354 -0.023638 1.960648 0.999072 30.384487 89.185491 0.599320 0.425055 -1.055659 -0.001020 -0.023127 -0.003047 0.023349 -0.005660 0.014576 -0.014477 0.017748 -0.036442 -0.024765 -0.001165 0.025930 10.764213 9.749574 0.532488 -1.411057 11.295792 5.829847 11.247274 -0.000619 51 C 7.073718 3.006255 26.118219 -0.063499 37.902522 0.47434393E+03 0.11362209E+05 9.837403 7.299762 -0.117114 1.958886 0.998939 28.464684 81.767986 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20.854545 0.23499509E+03 0.48591775E+04 7.283133 5.677097 -0.412918 1.930075 0.998561 22.817507 66.848921 0.575940 0.514310 -0.984131 0.049586 -0.033567 -0.044296 0.074482 0.067881 -0.003159 -0.006390 0.119611 -0.191702 -0.066594 -0.055988 0.122582 8.202360 6.124774 -2.652688 -0.286193 9.184349 -0.048874 9.297958 -0.002282 55 C 7.120041 5.111900 23.191583 -0.023923 35.971707 0.48922922E+03 0.11835443E+05 9.583845 7.499598 -0.214082 1.932464 0.998567 28.418475 82.627658 0.587272 0.431117 -1.055980 -0.010360 0.029686 0.033625 0.046035 -0.013596 0.007979 -0.032505 -0.017974 -0.035432 -0.033633 -0.008524 0.042157 10.863489 12.416805 0.638848 -1.405466 10.671490 4.439756 9.502173 0.001486 56 C 0.448040 5.979021 23.751534 -0.202883 34.022065 0.48673410E+03 0.11778704E+05 9.077889 7.386512 0.071284 2.002501 0.997771 30.271501 88.486157 0.602119 0.420357 -1.060989 -0.005079 -0.008939 -0.006049 0.011928 -0.001788 0.014939 -0.004859 0.027020 -0.018504 -0.015997 -0.008406 0.024403 9.890032 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40.078559 0.61661301E+03 0.15371653E+05 9.356890 7.770616 0.081905 2.076226 0.994844 28.078361 75.670205 0.669066 0.367223 -1.130215 -0.018193 0.006962 -0.010861 0.022303 0.034167 0.014679 -0.043547 0.073277 0.000861 -0.077378 0.027241 0.050138 10.279287 7.146338 -0.493575 -0.007401 7.674747 -3.524503 16.016775 0.025705 172 O 6.928674 2.522689 7.776035 -0.753839 53.930286 0.90199790E+03 0.24744887E+05 11.462037 9.468273 -0.192715 1.929299 0.994939 32.349952 91.644703 0.599044 0.372707 -1.125325 -0.000691 -0.074981 0.030153 0.080819 0.005059 -0.019507 -0.029690 -0.032691 -0.097622 -0.049611 0.002378 0.047233 13.218805 12.710742 -6.122324 0.990543 18.197726 -2.020710 8.747947 0.000061 173 O 2.404988 2.614920 7.523484 -0.761647 53.267294 0.92950247E+03 0.25730689E+05 11.399657 9.634066 -0.260279 1.896341 0.996519 33.022943 94.441912 0.590888 0.374455 -1.122303 -0.000801 -0.088572 -0.006847 0.088840 -0.031808 0.008526 -0.023753 -0.099185 0.214964 -0.094758 0.012385 0.082373 12.858710 11.439387 -1.604543 -0.927608 18.850284 3.266663 8.286459 -0.000396 174 O 4.068812 1.299580 6.950875 -0.625213 37.399646 0.60853527E+03 0.15059960E+05 8.825801 7.631606 0.377655 2.167651 0.994525 28.324234 75.067001 0.689589 0.358903 -1.141267 -0.025410 -0.072354 0.002939 0.076742 -0.032055 0.000400 -0.027504 0.118878 0.108843 -0.091224 0.037677 0.053548 9.759237 15.637093 -0.259352 0.093216 8.070126 -0.047433 5.570491 -0.000166 175 O 0.987207 -1.997662 13.232701 -0.487795 34.561134 0.53832840E+03 0.12913065E+05 8.385489 7.182120 0.434681 2.205799 0.998151 26.669229 69.457392 0.710616 0.359327 -1.141578 -0.024949 0.012595 -0.020772 0.034822 0.022595 0.026482 -0.061725 0.001344 -0.086960 -0.084935 0.026910 0.058025 9.176011 8.702952 -1.796378 0.486979 8.837557 -3.624700 9.987523 0.013469 176 O 7.319760 -0.312046 14.930035 -0.456288 32.091533 0.46108649E+03 0.10667389E+05 7.988585 6.631996 0.395230 2.188776 0.998773 26.387084 68.056837 0.740104 0.357715 -1.139945 0.005661 0.023058 -0.032335 0.040115 0.041561 0.029179 -0.063841 -0.036545 0.027601 -0.089866 0.013392 0.076474 8.970528 5.330136 -0.042224 0.737021 7.121004 -2.978455 14.460443 -0.008663 177 O 0.634091 -0.559569 11.566106 -0.505600 37.326006 0.53440719E+03 0.12808306E+05 8.843148 7.154762 0.462671 2.205322 0.998678 26.963858 70.423382 0.711438 0.359211 -1.140538 -0.018524 -0.049473 0.021610 0.057076 0.036123 0.034968 -0.044833 0.024091 0.080765 -0.081363 0.024513 0.056849 10.145521 7.245017 -0.795547 -0.179939 8.030964 -4.588788 15.160583 0.026828 178 O 6.886149 1.044081 13.220344 -0.475187 31.524600 0.44151179E+03 0.10120828E+05 7.881871 6.474871 0.275361 2.138414 0.998941 26.722651 68.971822 0.750380 0.356083 -1.139390 -0.001025 -0.006864 0.045188 0.045718 0.018504 0.058796 -0.050907 0.003181 -0.027778 -0.089240 0.022600 0.066640 8.715587 5.464001 -2.108550 1.453689 10.795936 -4.315733 9.886825 0.032620 179 O 6.206494 2.952087 11.343693 -0.532250 40.466853 0.54031719E+03 0.13035919E+05 9.486723 7.251950 0.115747 2.097210 0.995324 27.432049 72.797311 0.695538 0.364999 -1.131604 0.003273 0.004416 -0.008967 0.010518 0.028529 0.049492 -0.026915 -0.046600 0.023008 -0.077751 0.032478 0.045273 11.289733 6.273586 -0.345115 -0.148263 20.943618 -2.991019 6.651995 0.032999 180 O 7.411646 4.313323 10.056828 -0.694692 48.172286 0.74833258E+03 0.19593581E+05 10.586992 8.600176 -0.026889 1.996171 0.996515 30.781812 85.202605 0.631154 0.370639 -1.126847 -0.026065 -0.003619 0.093322 0.096961 0.037253 0.048679 0.005115 0.121602 0.108525 -0.090019 -0.003820 0.093839 11.896005 15.209275 0.955243 -6.783711 8.140083 -1.046154 12.338656 0.002284 181 O 2.462702 4.511733 9.905539 -0.664686 43.174799 0.64070659E+03 0.16108604E+05 9.778344 7.874922 0.250029 2.100749 0.997565 29.515925 79.600750 0.671186 0.362965 -1.134745 0.042770 -0.018879 0.083945 0.096085 -0.001795 -0.021562 -0.057439 0.025318 -0.085430 -0.076061 0.024001 0.052060 11.085682 18.992952 1.691336 2.276279 6.827187 0.870602 7.436905 0.000467 182 O 4.488754 3.846705 9.276573 -0.681464 43.976553 0.78391811E+03 0.20772678E+05 10.017510 8.856136 -0.216538 1.945830 0.995052 30.647066 85.441131 0.616077 0.375188 -1.123005 -0.006948 -0.006354 0.098075 0.098526 -0.025798 -0.046474 -0.038784 -0.042484 -0.070635 -0.082119 0.029272 0.052847 10.846365 10.569224 -2.598299 -1.929052 10.462500 3.392716 11.507370 -0.000016 183 O 4.115134 6.934528 5.873465 -0.546848 40.080910 0.61665759E+03 0.15373066E+05 9.357322 7.770949 0.081840 2.076189 0.994845 28.079265 75.673771 0.669044 0.367228 -1.130210 -0.018188 -0.006952 0.010872 0.022301 -0.034163 -0.014676 -0.043556 0.073275 0.000822 -0.077381 0.027240 0.050142 10.279792 7.146660 0.493606 0.007424 7.675131 -3.524722 16.017584 0.025711 184 O 3.131724 5.536668 7.292632 -0.753840 53.930512 0.90200193E+03 0.24745027E+05 11.462072 9.468293 -0.192719 1.929297 0.994939 32.350013 91.644961 0.599044 0.372707 -1.125325 -0.000691 0.074981 -0.030154 0.080820 -0.005058 0.019507 -0.029690 -0.032691 -0.097625 -0.049612 0.002379 0.047233 13.218853 12.710781 6.122360 -0.990562 18.197814 -2.020727 8.747963 0.000061 185 O 6.201938 5.444438 7.545183 -0.761644 53.267173 0.92950004E+03 0.25730605E+05 11.399643 9.634055 -0.260275 1.896343 0.996519 33.022887 94.441717 0.590888 0.374455 -1.122303 -0.000802 0.088573 0.006845 0.088841 0.031808 -0.008525 -0.023755 -0.099185 0.214965 -0.094758 0.012384 0.082374 12.858690 11.439376 1.604542 0.927610 18.850247 3.266649 8.286446 -0.000397 186 O 0.271862 6.759777 8.117792 -0.625213 37.399676 0.60853595E+03 0.15059982E+05 8.825807 7.631611 0.377653 2.167651 0.994525 28.324254 75.067076 0.689589 0.358903 -1.141267 -0.025410 0.072354 -0.002942 0.076743 0.032055 -0.000401 -0.027505 0.118879 0.108841 -0.091225 0.037676 0.053549 9.759243 15.637106 0.259346 -0.093214 8.070130 -0.047432 5.570494 -0.000165 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 12.977011 The total net atomic charge of the unit cell is 0.000000 Accuracy of reproducing the electrostatic potential in the unit cell: The inner radius (bohr) = 5.0000 The outer radius (bohr) = 12.0000 Valid grid points have density less than (e/(bohr^3)) = 0.0001 The number of valid grid points were= 29488 The rms potential error without charges in kcal/mol is= 6.30314 The rms potential error with partial charges in kcal/mol is= 0.79161 The RRMSE value at monopole order= 0.12559 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.78108 The RRMSE value at monopole order with cloud penetration is= 0.12392 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.54561 The RRMSE value at dipole order= 0.08656 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.53600 The RRMSE value at dipole order with cloud penetration= 0.08504 ****************************************************** 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.