136 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 9.172600 0.000000 0.000000 }, { -4.454798 8.632861 0.000000 }, { 0.000000 0.000000 22.344400 }] Sm 7.456892 1.233204 0.194173 2.075814 Sm 1.847210 7.399657 11.366149 2.075741 Sm -2.739090 7.399657 22.150227 2.075813 Sm 2.870592 1.233204 10.978251 2.075741 Ag 3.942530 1.548131 3.298704 0.333249 Ag 5.361572 7.084730 14.470904 0.333248 Ag 0.775272 7.084730 19.045696 0.333249 Ag -0.643770 1.548131 7.873496 0.333248 H 4.842512 4.053992 19.397174 0.132331 H 0.547012 4.567647 20.856263 0.108992 H 3.599618 5.859986 18.791640 0.085591 H 3.898878 2.412885 20.733369 0.123455 H 8.443836 1.204284 4.880017 0.097213 H -2.696314 7.013336 3.550525 0.133622 H -3.005936 7.853314 7.422810 0.099837 H -2.117074 6.591189 5.749214 0.127501 H 4.461590 4.578869 8.224974 0.132331 H -0.415510 4.065214 9.684063 0.108989 H 5.704484 2.772875 7.619440 0.085591 H 5.405224 6.219976 9.561169 0.123455 H 0.860266 7.428577 16.052217 0.097214 H 2.827816 1.619525 14.722725 0.133617 H 3.137438 0.779547 18.595010 0.099836 H 2.248576 2.041672 16.921414 0.127501 H -0.124710 4.578869 2.947226 0.132332 H 4.170790 4.065214 1.488137 0.108992 H 1.118184 2.772875 3.552760 0.085591 H 0.818924 6.219976 1.611031 0.123455 H -3.726034 7.428577 17.464383 0.097212 H 7.414116 1.619525 18.793875 0.133623 H 7.723738 0.779547 14.921590 0.099837 H 6.834876 2.041672 16.595186 0.127501 H 0.256212 4.053992 14.119426 0.132331 H 5.133312 4.567647 12.660337 0.108989 H -0.986682 5.859986 14.724960 0.085591 H -0.687422 2.412885 12.783231 0.123455 H 3.857536 1.204284 6.292183 0.097214 H 1.889986 7.013336 7.621675 0.133617 H 1.580364 7.853314 3.749390 0.099836 H 2.469226 6.591189 5.422986 0.127501 C 2.095908 3.309839 20.918157 -0.065270 C 3.964542 4.134277 19.691896 -0.098423 C 1.416148 4.449377 20.545899 0.052848 C 3.216483 5.215975 19.342653 0.068020 C 1.426407 2.232458 21.724566 0.644064 C 3.404410 3.161354 20.487580 -0.047228 C -0.092535 0.549050 5.053856 0.028092 C -3.079152 7.502819 4.243202 -0.044458 C -3.279193 8.009568 6.548026 0.087058 C -4.011691 8.486966 3.980878 -0.064248 C -2.728300 7.261963 5.548115 -0.124944 C 4.468402 0.178700 0.738036 0.503138 C -0.030469 0.197693 2.601558 0.627932 C -2.187350 4.386357 0.775127 0.495754 C -1.964406 5.323022 9.745957 -0.065273 C 5.339560 4.498584 8.519696 -0.098423 C -1.284646 4.183484 9.373699 0.052843 C 6.087619 3.416886 8.170453 0.068022 C -1.294905 6.400403 10.552366 0.644044 C 5.899692 5.471507 9.315380 -0.047229 C 0.224037 8.083811 16.226056 0.028097 C 3.210654 1.130042 15.415402 -0.044465 C 3.410695 0.623293 17.720226 0.087056 C 4.143193 0.145895 15.153078 -0.064251 C 2.859802 1.370898 16.720315 -0.124942 C -4.336900 8.454161 11.910236 0.503135 C 0.161971 8.435168 13.773758 0.627937 C 2.318852 4.246504 11.947327 0.495736 C 2.621894 5.323022 1.426243 -0.065270 C 0.753260 4.498584 2.652504 -0.098423 C 3.301654 4.183484 1.798501 0.052848 C 1.501319 3.416886 3.001747 0.068020 C 3.291395 6.400403 0.619834 0.644064 C 1.313392 5.471507 1.856820 -0.047227 C 4.810337 8.083811 17.290544 0.028092 C 7.796954 1.130042 18.101198 -0.044458 C 7.996995 0.623293 15.796374 0.087058 C 8.729493 0.145895 18.363522 -0.064248 C 7.446102 1.370898 16.796285 -0.124945 C 0.249400 8.454161 21.606364 0.503137 C 4.748271 8.435168 19.742842 0.627932 C 6.905152 4.246504 21.569273 0.495754 C 6.682208 3.309839 12.598443 -0.065273 C -0.621758 4.134277 13.824704 -0.098423 C 6.002448 4.449377 12.970701 0.052844 C -1.369817 5.215975 14.173947 0.068022 C 6.012707 2.232458 11.792034 0.644044 C -1.181890 3.161354 13.029020 -0.047229 C 4.493765 0.549050 6.118344 0.028097 C 1.507148 7.502819 6.928998 -0.044465 C 1.307107 8.009568 4.624174 0.087056 C 0.574609 8.486966 7.191322 -0.064251 C 1.858000 7.261963 5.624085 -0.124942 C -0.117898 0.178700 10.434164 0.503134 C 4.555831 0.197693 8.570642 0.627937 C 2.398950 4.386357 10.397073 0.495737 N 1.949783 5.398991 19.754907 -0.180034 N 0.254964 0.328912 6.322571 -0.173361 N 7.354319 3.233870 8.582707 -0.180035 N -0.123462 8.303949 17.494771 -0.173361 N 2.768019 3.233870 2.589493 -0.180034 N 4.462838 8.303949 16.021829 -0.173360 N -2.636517 5.398991 13.761693 -0.180035 N 4.841264 0.328912 4.849629 -0.173361 O 5.264340 1.005728 1.250840 -0.584847 O 0.330742 2.503530 22.271557 -0.660932 O 2.016382 1.130042 21.759647 -0.665070 O 7.005215 3.318472 1.426020 -0.598471 O -0.953610 8.272007 1.315191 -0.583281 O -2.138097 5.542297 1.244583 -0.617146 O 8.163640 0.965154 2.492965 -0.613912 O -3.887948 8.330711 1.619075 -0.702882 O 4.039762 7.627133 12.423040 -0.584803 O -0.199240 6.129331 11.099357 -0.660892 O -1.884880 7.502819 10.587447 -0.665055 O 2.298887 5.314389 12.598220 -0.598408 O 1.085112 0.360854 12.487391 -0.583316 O 2.269599 3.090564 12.416783 -0.617154 O 1.140462 7.667707 13.665165 -0.613913 O 4.019450 0.302150 12.791275 -0.702876 O -0.546538 7.627133 21.093560 -0.584847 O 4.387060 6.129331 0.072843 -0.660932 O 2.701420 7.502819 0.584753 -0.665070 O -2.287413 5.314389 20.918380 -0.598472 O 5.671412 0.360854 21.029209 -0.583281 O 6.855899 3.090564 21.099817 -0.617146 O -3.445838 7.667707 19.851435 -0.613912 O 8.605750 0.302150 20.725325 -0.702883 O 0.678040 1.005728 9.921360 -0.584803 O 4.917042 2.503530 11.245043 -0.660892 O 6.602682 1.130042 11.756953 -0.665055 O 2.418915 3.318472 9.746180 -0.598408 O 3.632690 8.272007 9.857009 -0.583316 O 2.448203 5.542297 9.927617 -0.617154 O 3.577340 0.965154 8.679235 -0.613913 O 0.698352 8.330711 9.553125 -0.702876 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 7.456892 1.233204 0.194173 2.075814 175.541553 0.41774267E+04 0.15240289E+06 19.881248 16.894185 2.593525 2.504886 0.999701 80.114808 189.944731 0.655277 0.256210 -1.363301 0.003070 -0.001336 -0.012046 0.012503 0.023734 -0.035127 0.012382 0.005009 0.206826 -0.066574 -0.013590 0.080164 22.912865 25.055165 2.345276 -0.483728 26.594273 -0.891262 17.089155 -0.000018 2 Sm 1.847210 7.399657 11.366149 2.075741 175.568349 0.41781860E+04 0.15243822E+06 19.883655 16.896110 2.593601 2.504899 0.999701 80.118580 189.961286 0.655214 0.256222 -1.363279 -0.003057 0.001412 -0.012079 0.012539 0.023771 0.035017 -0.012354 0.005088 0.206857 -0.066564 -0.013549 0.080113 22.915724 25.058509 2.345505 0.484409 26.597597 0.890765 17.091065 -0.000018 3 Sm -2.739090 7.399657 22.150227 2.075813 175.541660 0.41774297E+04 0.15240304E+06 19.881258 16.894193 2.593525 2.504886 0.999701 80.114818 189.944784 0.655277 0.256211 -1.363301 -0.003070 0.001336 0.012046 0.012503 0.023734 -0.035127 0.012382 0.005009 0.206826 -0.066574 -0.013591 0.080164 22.912876 25.055178 2.345278 -0.483728 26.594288 -0.891261 17.089163 -0.000018 4 Sm 2.870592 1.233204 10.978251 2.075741 175.568421 0.41781880E+04 0.15243832E+06 19.883662 16.896115 2.593601 2.504899 0.999701 80.118587 189.961322 0.655214 0.256222 -1.363279 0.003057 -0.001412 0.012079 0.012539 0.023771 0.035017 -0.012354 0.005088 0.206857 -0.066564 -0.013549 0.080113 22.915732 25.058518 2.345506 0.484410 26.597607 0.890766 17.091071 -0.000018 5 Ag 3.942530 1.548131 3.298704 0.333249 179.825408 0.48420960E+04 0.18827944E+06 25.298351 22.789627 1.374846 2.090478 0.998838 85.598116 228.711835 0.391619 0.402228 -1.185684 0.078136 -0.086685 -0.193851 0.226270 0.024223 -0.006923 -0.048843 0.084341 -0.019002 -0.076239 0.016452 0.059787 27.463164 22.404997 -8.396788 6.990008 27.093301 -8.774512 32.891193 0.000031 6 Ag 5.361572 7.084730 14.470904 0.333248 179.825733 0.48421043E+04 0.18827984E+06 25.298383 22.789651 1.374842 2.090477 0.998838 85.598147 228.711930 0.391619 0.402228 -1.185684 -0.078144 0.086682 -0.193848 0.226269 0.024221 0.006923 0.048839 0.084343 -0.019018 -0.076236 0.016449 0.059786 27.463203 22.405043 -8.396764 -6.990220 27.093480 8.774511 32.891086 0.000032 7 Ag 0.775272 7.084730 19.045696 0.333249 179.825410 0.48420960E+04 0.18827945E+06 25.298351 22.789627 1.374846 2.090478 0.998838 85.598116 228.711835 0.391619 0.402228 -1.185684 -0.078136 0.086685 0.193851 0.226270 0.024223 -0.006923 -0.048843 0.084341 -0.019002 -0.076239 0.016452 0.059787 27.463164 22.404997 -8.396788 6.990008 27.093301 -8.774512 32.891193 0.000032 8 Ag -0.643770 1.548131 7.873496 0.333248 179.825733 0.48421041E+04 0.18827983E+06 25.298383 22.789651 1.374842 2.090477 0.998838 85.598145 228.711924 0.391619 0.402228 -1.185684 0.078144 -0.086683 0.193848 0.226269 0.024220 0.006923 0.048839 0.084343 -0.019018 -0.076235 0.016449 0.059786 27.463204 22.405042 -8.396764 -6.990220 27.093481 8.774513 32.891088 0.000031 9 H 4.842512 4.053992 19.397174 0.132331 1.000672 0.71964870E+01 0.68676299E+02 1.645048 1.565509 -0.883696 2.473580 0.999265 3.279990 8.998292 0.502572 1.277091 -0.710619 0.040028 -0.001340 -0.006411 0.040560 -0.004484 -0.012207 -0.008401 0.004891 -0.019463 -0.018680 0.005397 0.013282 1.663105 2.167646 -0.087610 -0.221302 1.394477 0.024049 1.427192 -0.000002 10 H 0.547012 4.567647 20.856263 0.108992 0.957924 0.69651662E+01 0.67109894E+02 1.697653 1.614485 -1.215337 2.310389 0.994805 3.708707 10.834242 0.452984 1.403356 -0.681843 -0.043979 0.006383 0.017472 0.047751 -0.002485 -0.006061 0.000907 0.010716 -0.023199 -0.009678 -0.002020 0.011698 1.718033 2.231800 -0.112400 -0.294478 1.469586 -0.001656 1.452712 -0.000002 11 H 3.599618 5.859986 18.791640 0.085591 1.185218 0.85530390E+01 0.86189483E+02 1.910282 1.752423 -1.195750 2.302127 0.994361 3.848504 11.256434 0.451423 1.346445 -0.693422 0.027089 0.026600 -0.021856 0.043807 -0.000208 -0.012509 -0.006495 0.011622 -0.008124 -0.014382 -0.001911 0.016293 1.977500 1.691257 0.389358 -0.294196 2.319421 -0.614980 1.921821 0.000001 12 H 3.898878 2.412885 20.733369 0.123455 0.868513 0.61452640E+01 0.57500552E+02 1.602534 1.526176 -1.108861 2.364363 0.996201 3.609398 10.459341 0.460548 1.421346 -0.678308 0.023907 -0.029536 0.012950 0.040145 -0.006914 -0.002753 -0.002691 -0.003203 -0.009964 -0.008354 -0.000417 0.008771 1.629984 1.585050 -0.340609 0.094479 1.927200 -0.184441 1.377702 -0.000000 13 H 8.443836 1.204284 4.880017 0.097213 1.286551 0.10205677E+02 0.10721192E+03 2.001485 1.906348 -1.326760 2.246437 0.993627 3.903845 11.561118 0.436628 1.335346 -0.696641 -0.032978 0.035161 -0.013603 0.050089 -0.014222 0.000741 -0.006215 -0.004728 -0.031434 -0.013846 -0.006700 0.020547 2.009558 2.103321 -0.443899 0.097135 2.053636 -0.153859 1.871717 0.000001 14 H -2.696314 7.013336 3.550525 0.133622 0.950346 0.67018955E+01 0.63743070E+02 1.675160 1.574528 -1.107997 2.375501 0.996621 3.487380 10.013222 0.464233 1.387185 -0.686086 0.019363 -0.021215 -0.030158 0.041647 -0.009542 -0.001691 0.001069 0.004280 -0.000060 -0.009774 -0.000403 0.010177 1.713984 1.528501 -0.218174 -0.263497 1.598095 0.384909 2.015356 -0.000003 15 H -3.005936 7.853314 7.422810 0.099837 0.966946 0.66455556E+01 0.63046556E+02 1.686233 1.558712 -1.031948 2.391875 0.996823 3.620137 10.366465 0.470917 1.370982 -0.688404 0.016695 -0.006479 0.044467 0.047937 -0.012240 0.002796 -0.000484 0.006331 0.034381 -0.018432 0.005813 0.012619 1.753274 1.457968 -0.065588 0.277408 1.383609 -0.211014 2.418245 -0.000002 16 H -2.117074 6.591189 5.749214 0.127501 0.971408 0.69962298E+01 0.65885051E+02 1.579023 1.518046 -0.727994 2.545832 0.999865 3.146934 8.403805 0.526558 1.235200 -0.721036 0.025124 -0.028271 0.003738 0.038006 -0.016582 0.002770 0.003472 -0.005846 0.019285 -0.020750 0.007012 0.013738 1.581238 1.657132 -0.374116 0.138012 1.675544 -0.156841 1.411039 0.000001 17 H 4.461590 4.578869 8.224974 0.132331 1.000678 0.71965438E+01 0.68677007E+02 1.645058 1.565517 -0.883698 2.473578 0.999265 3.280005 8.998357 0.502569 1.277094 -0.710618 -0.040027 0.001340 -0.006411 0.040560 -0.004484 0.012208 0.008401 0.004890 -0.019462 -0.018680 0.005398 0.013282 1.663115 2.167660 -0.087613 0.221304 1.394484 -0.024049 1.427199 -0.000002 18 H -0.415510 4.065214 9.684063 0.108989 0.957957 0.69654667E+01 0.67113534E+02 1.697691 1.614519 -1.215380 2.310364 0.994804 3.708788 10.834550 0.452980 1.403355 -0.681843 0.043978 -0.006384 0.017471 0.047750 -0.002485 0.006061 -0.000908 0.010717 -0.023198 -0.009677 -0.002020 0.011698 1.718071 2.231855 -0.112402 0.294488 1.469617 0.001657 1.452741 -0.000002 19 H 5.704484 2.772875 7.619440 0.085591 1.185215 0.85530127E+01 0.86189185E+02 1.910283 1.752423 -1.195753 2.302127 0.994361 3.848502 11.256440 0.451422 1.346449 -0.693421 -0.027090 -0.026600 -0.021856 0.043808 -0.000208 0.012509 0.006496 0.011623 -0.008125 -0.014382 -0.001912 0.016294 1.977500 1.691256 0.389357 0.294196 2.319424 0.614981 1.921821 0.000001 20 H 5.405224 6.219976 9.561169 0.123455 0.868513 0.61452712E+01 0.57500632E+02 1.602534 1.526176 -1.108863 2.364362 0.996201 3.609401 10.459349 0.460548 1.421345 -0.678308 -0.023907 0.029537 0.012949 0.040145 -0.006914 0.002753 0.002690 -0.003203 -0.009966 -0.008355 -0.000417 0.008772 1.629985 1.585053 -0.340612 -0.094479 1.927199 0.184441 1.377703 -0.000000 21 H 0.860266 7.428577 16.052217 0.097214 1.286530 0.10205472E+02 0.10720931E+03 2.001469 1.906333 -1.326759 2.246439 0.993626 3.903830 11.561077 0.436627 1.335352 -0.696640 0.032979 -0.035161 -0.013604 0.050089 -0.014222 -0.000741 0.006215 -0.004729 -0.031436 -0.013847 -0.006700 0.020547 2.009543 2.103305 -0.443895 -0.097133 2.053620 0.153856 1.871703 0.000001 22 H 2.827816 1.619525 14.722725 0.133617 0.950370 0.67021070E+01 0.63745636E+02 1.675191 1.574556 -1.108024 2.375482 0.996621 3.487449 10.013490 0.464228 1.387190 -0.686085 -0.019364 0.021216 -0.030155 0.041646 -0.009542 0.001691 -0.001069 0.004280 -0.000069 -0.009773 -0.000406 0.010179 1.714017 1.528526 -0.218179 0.263505 1.598122 -0.384920 2.015402 -0.000002 23 H 3.137438 0.779547 18.595010 0.099836 0.966954 0.66456174E+01 0.63047297E+02 1.686241 1.558719 -1.031955 2.391870 0.996822 3.620157 10.366539 0.470916 1.370982 -0.688403 -0.016694 0.006479 0.044467 0.047937 -0.012240 -0.002795 0.000485 0.006331 0.034381 -0.018432 0.005813 0.012619 1.753283 1.457973 -0.065588 -0.277411 1.383615 0.211015 2.418262 -0.000002 24 H 2.248576 2.041672 16.921414 0.127501 0.971407 0.69962218E+01 0.65884959E+02 1.579022 1.518045 -0.727994 2.545832 0.999865 3.146933 8.403802 0.526558 1.235200 -0.721036 -0.025124 0.028271 0.003738 0.038006 -0.016582 -0.002770 -0.003472 -0.005846 0.019285 -0.020750 0.007012 0.013738 1.581237 1.657129 -0.374115 -0.138012 1.675543 0.156840 1.411038 0.000002 25 H -0.124710 4.578869 2.947226 0.132332 1.000671 0.71964756E+01 0.68676164E+02 1.645047 1.565508 -0.883694 2.473581 0.999265 3.279987 8.998283 0.502572 1.277091 -0.710619 -0.040028 0.001341 0.006411 0.040560 -0.004484 -0.012207 -0.008401 0.004891 -0.019463 -0.018680 0.005397 0.013282 1.663104 2.167644 -0.087610 -0.221302 1.394476 0.024049 1.427191 -0.000002 26 H 4.170790 4.065214 1.488137 0.108992 0.957925 0.69651694E+01 0.67109931E+02 1.697654 1.614485 -1.215338 2.310388 0.994805 3.708708 10.834245 0.452984 1.403356 -0.681843 0.043979 -0.006383 -0.017472 0.047751 -0.002485 -0.006061 0.000907 0.010716 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0.65884993E+02 1.579023 1.518046 -0.727994 2.545832 0.999865 3.146933 8.403802 0.526558 1.235200 -0.721036 -0.025124 0.028271 -0.003738 0.038006 -0.016582 0.002770 0.003472 -0.005846 0.019285 -0.020750 0.007012 0.013738 1.581238 1.657131 -0.374116 0.138012 1.675544 -0.156840 1.411038 0.000002 33 H 0.256212 4.053992 14.119426 0.132331 1.000679 0.71965478E+01 0.68677053E+02 1.645058 1.565517 -0.883698 2.473578 0.999265 3.280006 8.998360 0.502569 1.277094 -0.710618 0.040027 -0.001340 0.006411 0.040560 -0.004484 0.012208 0.008401 0.004890 -0.019462 -0.018680 0.005398 0.013282 1.663115 2.167661 -0.087613 0.221304 1.394485 -0.024049 1.427200 -0.000002 34 H 5.133312 4.567647 12.660337 0.108989 0.957956 0.69654659E+01 0.67113527E+02 1.697691 1.614519 -1.215380 2.310363 0.994804 3.708788 10.834551 0.452980 1.403355 -0.681842 -0.043978 0.006384 -0.017471 0.047750 -0.002485 0.006061 -0.000908 0.010717 -0.023198 -0.009677 -0.002020 0.011698 1.718071 2.231856 -0.112402 0.294488 1.469617 0.001657 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-0.031436 -0.013847 -0.006700 0.020547 2.009543 2.103305 -0.443895 -0.097133 2.053620 0.153856 1.871703 0.000001 38 H 1.889986 7.013336 7.621675 0.133617 0.950370 0.67021079E+01 0.63745641E+02 1.675190 1.574555 -1.108024 2.375482 0.996621 3.487449 10.013487 0.464228 1.387189 -0.686085 0.019364 -0.021216 0.030155 0.041646 -0.009542 0.001691 -0.001069 0.004280 -0.000069 -0.009773 -0.000406 0.010179 1.714016 1.528526 -0.218179 0.263505 1.598121 -0.384920 2.015402 -0.000003 39 H 1.580364 7.853314 3.749390 0.099836 0.966954 0.66456224E+01 0.63047354E+02 1.686242 1.558720 -1.031955 2.391870 0.996822 3.620158 10.366541 0.470916 1.370981 -0.688404 0.016694 -0.006479 -0.044467 0.047937 -0.012240 -0.002795 0.000485 0.006331 0.034381 -0.018432 0.005813 0.012619 1.753284 1.457973 -0.065588 -0.277411 1.383616 0.211015 2.418263 -0.000002 40 H 2.469226 6.591189 5.422986 0.127501 0.971407 0.69962206E+01 0.65884944E+02 1.579022 1.518045 -0.727994 2.545832 0.999865 3.146933 8.403801 0.526558 1.235200 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0.83425090E+04 7.986046 6.588862 0.012232 2.015045 0.999109 27.165403 78.766377 0.608215 0.443305 -1.039473 0.030312 0.030001 -0.018872 0.046637 0.025923 0.006928 0.045896 0.030284 0.023964 -0.057719 0.004262 0.053456 8.561652 8.454177 -0.371387 -1.478918 10.668371 -3.034102 6.562406 -0.000001 44 C 3.216483 5.215975 19.342653 0.068020 25.326575 0.34932043E+03 0.78382916E+04 7.702497 6.384142 0.043521 2.025888 0.999100 26.880840 77.510569 0.623873 0.437535 -1.042686 -0.024140 0.005328 0.052335 0.057880 0.040545 -0.004340 0.023604 0.014300 0.063542 -0.057418 0.017097 0.040321 8.144636 8.680173 -0.733496 -1.224624 9.559590 -2.613515 6.194144 0.000001 45 C 1.426407 2.232458 21.724566 0.644064 20.510122 0.23523335E+03 0.48356668E+04 7.010598 5.537206 -0.207959 1.996979 0.999167 22.364216 64.036729 0.609586 0.488780 -1.002853 -0.021559 -0.044980 0.040588 0.064307 0.002809 0.066827 0.038873 0.044154 0.195984 -0.073729 -0.037943 0.111672 7.789022 8.076752 0.079621 -2.032496 9.634812 -1.503287 5.655501 -0.000001 46 C 3.404410 3.161354 20.487580 -0.047228 28.395426 0.41908215E+03 0.98121837E+04 8.289056 7.005899 0.007724 2.001740 0.998994 28.266874 82.448912 0.595634 0.439197 -1.044820 0.003566 0.025514 0.014079 0.029358 0.009464 0.026921 0.030462 -0.013165 0.031002 -0.033892 -0.014744 0.048635 8.754193 9.853594 0.184355 -1.951596 9.770424 -2.381837 6.638559 -0.000003 47 C -0.092535 0.549050 5.053856 0.028092 29.092903 0.38125500E+03 0.87709348E+04 8.462705 6.695834 -0.183943 1.932375 0.999430 28.409258 83.782870 0.603741 0.440986 -1.037446 0.021248 -0.018859 0.029504 0.040959 0.020619 0.018300 -0.030358 -0.006986 -0.154907 -0.068182 0.019708 0.048475 9.444313 6.946801 -1.977873 0.363165 6.483160 0.168978 14.902978 0.000008 48 C -3.079152 7.502819 4.243202 -0.044458 29.357642 0.40794431E+03 0.94928485E+04 8.454405 6.897518 -0.076096 1.971516 0.999302 28.325283 82.522964 0.601858 0.437337 -1.045319 -0.003390 0.003388 0.011005 0.012003 0.019787 -0.003191 0.009001 0.009748 -0.068693 -0.027473 -0.004528 0.032001 9.131713 7.488001 -2.597620 1.289444 7.039818 -0.257218 12.867321 -0.000001 49 C -3.279193 8.009568 6.548026 0.087058 25.314658 0.34454134E+03 0.76853797E+04 7.697453 6.352682 0.194581 2.088477 0.999196 26.101483 74.434797 0.625141 0.439242 -1.044260 -0.025809 0.041891 -0.019804 0.053039 0.035904 0.010110 -0.017740 0.019709 -0.015232 -0.044979 0.005022 0.039957 8.250655 7.138273 -2.569569 0.600162 6.507535 -0.012565 11.106156 0.000004 50 C -4.011691 8.486966 3.980878 -0.064248 36.360917 0.46199050E+03 0.10978925E+05 9.574315 7.198423 0.040312 2.020919 0.999308 27.697887 78.907012 0.612783 0.420604 -1.066256 0.017310 -0.018637 0.018064 0.031197 0.000925 -0.011727 0.012487 0.000681 -0.041426 -0.023702 0.007842 0.015861 11.173718 8.218076 -2.811473 1.854518 7.579675 -0.691991 17.723402 -0.000000 51 C -2.728300 7.261963 5.548115 -0.124944 28.380831 0.40201556E+03 0.92659250E+04 8.055094 6.693522 0.284811 2.080554 0.999668 28.262958 80.385984 0.635861 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0.28204289E+03 0.60314814E+04 7.459064 5.956551 -0.096117 2.008202 0.999210 23.942036 68.592064 0.607144 0.471743 -1.017752 0.008629 0.016752 0.141734 0.142982 0.006853 -0.013271 0.000329 0.239788 -0.220747 -0.083354 -0.074287 0.157641 8.219395 4.982525 -0.350957 0.431912 12.259266 0.418810 7.416395 -0.000004 55 C -1.964406 5.323022 9.745957 -0.065273 33.032860 0.44789274E+03 0.10523357E+05 8.851216 6.996696 0.163782 2.060003 0.999413 27.236984 76.240892 0.636037 0.409867 -1.077087 -0.022957 -0.019905 -0.011393 0.032451 -0.005783 -0.008995 -0.018549 0.011963 -0.012885 -0.025848 0.010294 0.015554 9.892158 10.084069 0.921641 2.378531 12.413083 3.629514 7.179323 0.000002 56 C 5.339560 4.498584 8.519696 -0.098423 27.727908 0.39941169E+03 0.92207759E+04 8.050288 6.755687 0.076386 2.024008 0.999030 28.115190 80.881227 0.619170 0.428499 -1.053463 -0.008586 -0.007120 0.048411 0.049679 0.005890 -0.000932 0.000255 0.006993 -0.016182 -0.005722 -0.003856 0.009578 8.471880 9.180673 -0.716425 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0.042163 0.053325 9.766796 11.284860 -3.066334 2.271235 8.749481 -1.619621 9.266048 -0.000004 128 O 8.605750 0.302150 20.725325 -0.702883 49.942840 0.83400146E+03 0.22459380E+05 10.895464 9.135341 -0.171963 1.942769 0.995794 31.570331 88.918724 0.606123 0.375244 -1.122226 0.016104 -0.019118 -0.084319 0.087946 0.066795 -0.043152 0.027574 -0.032138 -0.160154 -0.099046 0.003457 0.095589 12.080846 10.183683 -1.298514 -3.590707 9.095034 3.682201 16.963821 -0.000005 129 O 0.678040 1.005728 9.921360 -0.584803 42.255450 0.68126286E+03 0.17413582E+05 9.703812 8.207241 -0.036112 2.025735 0.995510 28.985304 79.121500 0.646282 0.370775 -1.127394 -0.077745 -0.008651 -0.052077 0.093974 -0.008673 -0.045408 -0.007203 -0.032860 -0.145073 -0.074640 0.031451 0.043189 10.723260 12.963060 3.661987 -1.050042 10.461961 -2.239284 8.744758 -0.000004 130 O 4.917042 2.503530 11.245043 -0.660892 43.636656 0.74542889E+03 0.19453411E+05 9.869716 8.569343 -0.000223 2.021692 0.994682 29.964818 82.179688 0.635326 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0.66694294E+03 0.16953541E+05 9.503912 8.127488 0.060072 2.052634 0.995874 29.007031 78.905674 0.648753 0.371411 -1.127158 0.048151 0.033845 -0.041219 0.071854 -0.018716 0.012472 0.062436 -0.006512 -0.221498 -0.104002 0.032232 0.071770 10.380272 13.748838 3.146545 2.032061 8.611453 0.656921 8.780524 -0.000004 134 O 2.448203 5.542297 9.927617 -0.617154 41.614191 0.63050795E+03 0.15773673E+05 9.518241 7.823290 0.317531 2.130427 0.996843 28.957744 77.659398 0.672580 0.364015 -1.135008 0.019476 -0.083710 -0.046561 0.097747 0.005217 0.002218 -0.038627 0.024325 -0.287999 -0.106557 0.045018 0.061539 10.728899 7.574070 -0.331358 -0.433835 17.308812 -2.820641 7.303815 -0.000008 135 O 3.577340 0.965154 8.679235 -0.613913 38.424356 0.63177415E+03 0.15833602E+05 9.091171 7.881564 0.154608 2.090207 0.994711 28.748118 77.490511 0.662818 0.368718 -1.129919 0.012765 0.007341 -0.040404 0.043003 -0.003291 -0.007102 0.002927 -0.009107 -0.285362 -0.095536 0.042188 0.053349 9.768160 11.286482 -3.066779 -2.271397 8.750732 1.619773 9.267265 -0.000004 136 O 0.698352 8.330711 9.553125 -0.702876 49.941923 0.83395168E+03 0.22457742E+05 10.895402 9.135126 -0.172211 1.942718 0.995788 31.569465 88.916172 0.606124 0.375249 -1.122221 -0.016128 0.019137 -0.084314 0.087950 0.066794 0.043158 -0.027592 -0.032137 -0.160062 -0.099051 0.003479 0.095572 12.080861 10.183729 -1.298814 3.591084 9.095046 -3.682482 16.963810 -0.000006 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -0.000073 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= 5984 The rms potential error without charges in kcal/mol is= 4.39284 The rms potential error with partial charges in kcal/mol is= 1.29497 The RRMSE value at monopole order= 0.29479 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.29095 The RRMSE value at monopole order with cloud penetration is= 0.29388 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.38375 The RRMSE value at dipole order= 0.08736 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.37231 The RRMSE value at dipole order with cloud penetration= 0.08475 ****************************************************** 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.