212 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 7.080700 0.000000 0.000000 }, { -2.852033 17.962389 0.000000 }, { 0.000000 0.000000 24.823700 }] Sm 2.732952 17.680918 14.829182 2.128582 Sm 1.495715 0.281471 2.417332 2.128532 Sm 1.495715 0.281471 9.994518 2.128573 Sm 2.732952 17.680918 22.406368 2.128520 Cu 0.187338 9.944338 16.967247 0.167142 Cu -0.012255 7.886207 14.408420 0.198698 Cu 1.121923 9.786448 12.217232 0.172228 Cu 4.041329 8.018051 4.555397 0.167141 Cu 4.240922 10.076182 1.996570 0.198683 Cu 3.106744 8.175941 24.629082 0.172223 Cu 4.041329 8.018051 7.856453 0.167155 Cu 4.240922 10.076182 10.415280 0.198698 Cu 3.106744 8.175941 12.606468 0.172228 Cu 0.187338 9.944338 20.268303 0.167140 Cu -0.012255 7.886207 22.827130 0.198683 Cu 1.121923 9.786448 0.194618 0.172224 Cu 0.395404 7.775020 18.617775 0.128303 Cu 3.833263 10.187369 6.205925 0.128308 H -0.238276 14.883636 16.341442 0.131644 H 0.825185 12.877237 16.748550 0.088445 H 4.585626 10.924725 16.281865 0.084296 H 3.442812 12.846701 15.884686 0.127668 H 0.775722 3.899635 11.545503 0.124009 H 0.425217 6.098231 12.046942 0.082734 H -0.041899 5.262980 15.795320 0.087723 H 0.229479 3.032051 15.415518 0.134149 H 4.386202 3.484703 11.726716 0.127446 H 3.917872 5.685096 11.262513 0.086220 H 3.141598 6.408980 15.000962 0.089818 H 3.661567 4.253494 15.579354 0.139219 H 4.466943 3.078753 3.929592 0.131647 H 3.403482 5.085152 4.336700 0.088446 H -0.356959 7.037664 3.870015 0.084298 H 0.785855 5.115688 3.472836 0.127669 H 3.452945 14.062754 23.957353 0.124010 H 3.803450 11.864158 24.458792 0.082733 H 4.270566 12.699409 3.383470 0.087719 H 3.999188 14.930338 3.003668 0.134139 H -0.157535 14.477686 24.138566 0.127442 H 0.310795 12.277293 23.674363 0.086216 H 1.087069 11.553409 2.589112 0.089811 H 0.567100 13.708895 3.167504 0.139209 H 4.466943 3.078753 8.482258 0.131646 H 3.403482 5.085152 8.075150 0.088447 H -0.356959 7.037664 8.541835 0.084296 H 0.785855 5.115688 8.939014 0.127667 H 3.452945 14.062754 13.278197 0.124010 H 3.803450 11.864158 12.776758 0.082735 H 4.270566 12.699409 9.028380 0.087723 H 3.999188 14.930338 9.408182 0.134149 H -0.157535 14.477686 13.096984 0.127447 H 0.310795 12.277293 13.561187 0.086222 H 1.087069 11.553409 9.822738 0.089820 H 0.567100 13.708895 9.244346 0.139220 H -0.238276 14.883636 20.894108 0.131642 H 0.825185 12.877237 20.487000 0.088445 H 4.585626 10.924725 20.953685 0.084297 H 3.442812 12.846701 21.350864 0.127669 H 0.775722 3.899635 0.866347 0.124010 H 0.425217 6.098231 0.364908 0.082733 H -0.041899 5.262980 21.440230 0.087719 H 0.229479 3.032051 21.820032 0.134141 H 4.386202 3.484703 0.685134 0.127443 H 3.917872 5.685096 1.149337 0.086216 H 3.141598 6.408980 22.234588 0.089811 H 3.661567 4.253494 21.656196 0.139211 H 4.628885 5.198315 18.617775 0.116395 H 3.254916 7.028683 18.617775 0.079615 H 0.102815 4.761829 18.617775 0.088740 H 1.391452 2.875778 18.617775 0.137238 H -0.400218 12.764074 6.205925 0.116398 H 0.973751 10.933706 6.205925 0.079619 H 4.125852 13.200560 6.205925 0.088743 H 2.837215 15.086611 6.205925 0.137242 C 4.264220 15.379397 15.775461 0.593282 C -2.064946 14.102272 16.080793 0.036052 C -0.722573 14.089698 16.331512 -0.147895 C -0.088786 12.871848 16.574784 0.075067 C 5.049802 11.729440 16.304206 0.085503 C 4.355052 12.880829 16.060934 -0.151095 C 0.719617 1.733371 13.094502 0.701082 C 0.523150 3.193713 13.417210 -0.006641 C 0.594464 4.149312 12.421779 -0.149214 C 0.397015 5.473140 12.734558 0.074763 C 0.115884 4.982767 14.924008 0.087813 C 0.280221 3.635588 14.708042 -0.144150 C 4.420185 2.200393 14.072556 0.579255 C 4.060912 3.615829 13.705165 0.027342 C 4.139299 4.063092 12.411850 -0.146446 C 3.846831 5.383328 12.138789 0.063709 C 3.400272 5.814425 14.335687 0.079591 C 3.700362 4.517541 14.690666 -0.134205 C -0.035553 2.582992 3.363611 0.593273 C 6.293613 3.860117 3.668943 0.036054 C 4.951240 3.872691 3.919662 -0.147896 C 4.317453 5.090541 4.162934 0.075062 C -0.821135 6.232949 3.892356 0.085504 C -0.126385 5.081560 3.649084 -0.151094 C 3.509050 16.229018 0.682652 0.701077 C 3.705517 14.768676 1.005360 -0.006635 C 3.634203 13.813077 0.009929 -0.149213 C 3.831652 12.489249 0.322708 0.074766 C 4.112783 12.979622 2.512158 0.087802 C 3.948446 14.326801 2.296192 -0.144150 C -0.191518 15.761996 1.660706 0.579252 C 0.167755 14.346560 1.293315 0.027342 C 0.089368 13.899297 0.000000 -0.146448 C 0.381836 12.579061 24.550639 0.063705 C 0.828395 12.147964 1.923837 0.079582 C 0.528305 13.444848 2.278816 -0.134215 C -0.035553 2.582992 9.048239 0.593282 C 6.293613 3.860117 8.742907 0.036053 C 4.951240 3.872691 8.492188 -0.147896 C 4.317453 5.090541 8.248916 0.075069 C -0.821135 6.232949 8.519494 0.085507 C -0.126385 5.081560 8.762766 -0.151092 C 3.509050 16.229018 11.729198 0.701082 C 3.705517 14.768676 11.406490 -0.006638 C 3.634203 13.813077 12.401921 -0.149211 C 3.831652 12.489249 12.089142 0.074764 C 4.112783 12.979622 9.899692 0.087812 C 3.948446 14.326801 10.115658 -0.144150 C -0.191518 15.761996 10.751144 0.579253 C 0.167755 14.346560 11.118535 0.027342 C 0.089368 13.899297 12.411850 -0.146445 C 0.381836 12.579061 12.684911 0.063711 C 0.828395 12.147964 10.488013 0.079588 C 0.528305 13.444848 10.133034 -0.134207 C 4.264220 15.379397 21.460089 0.593273 C -2.064946 14.102272 21.154757 0.036052 C -0.722573 14.089698 20.904038 -0.147895 C -0.088786 12.871848 20.660766 0.075064 C 5.049802 11.729440 20.931344 0.085504 C 4.355052 12.880829 21.174616 -0.151093 C 0.719617 1.733371 24.141048 0.701076 C 0.523150 3.193713 23.818340 -0.006637 C 0.594464 4.149312 -0.009929 -0.149214 C 0.397015 5.473140 24.500992 0.074767 C 0.115884 4.982767 22.311542 0.087804 C 0.280221 3.635588 22.527508 -0.144148 C 4.420185 2.200393 23.162994 0.579253 C 4.060912 3.615829 23.530385 0.027339 C 4.139299 4.063092 0.000000 -0.146447 C 3.846831 5.383328 0.273061 0.063704 C 3.400272 5.814425 22.899863 0.079587 C 3.700362 4.517541 22.544884 -0.134214 C 4.096330 2.572214 18.617775 0.578837 C 3.174476 3.811619 18.617775 0.040983 C 3.706398 5.081560 18.617775 -0.168878 C 2.872640 6.180858 18.617775 0.050604 C 1.027731 4.858826 18.617775 0.067800 C 1.798805 3.712826 18.617775 -0.148350 C 0.132337 15.390175 6.205925 0.578896 C 1.054191 14.150770 6.205925 0.040970 C 0.522269 12.880829 6.205925 -0.168875 C 1.356027 11.781531 6.205925 0.050598 C 3.200936 13.103563 6.205925 0.067797 C 2.429862 14.249563 6.205925 -0.148346 I 5.679045 7.960392 16.636844 -0.252825 I 2.095860 9.515396 14.632826 -0.272263 I -1.450378 10.001997 4.224994 -0.252818 I 2.132807 8.446993 2.220976 -0.272291 I -1.450378 10.001997 8.186856 -0.252819 I 2.132807 8.446993 10.190874 -0.272261 I 5.679045 7.960392 20.598706 -0.252819 I 2.095860 9.515396 22.602724 -0.272285 I 2.133563 10.013313 18.617775 -0.257615 I 2.095104 7.949076 6.205925 -0.257614 I -1.426017 8.981195 12.411850 -0.342412 I -1.426017 8.981195 0.000000 -0.342449 N -0.721077 11.698904 16.569820 -0.155343 N 0.166133 5.906034 13.983190 -0.164081 N 3.464370 6.249115 13.087055 -0.153864 N 4.949744 6.263485 4.157970 -0.155342 N 4.062534 12.056355 1.571340 -0.164075 N 0.764297 11.713274 0.675205 -0.153863 N 4.949744 6.263485 8.253880 -0.155343 N 4.062534 12.056355 10.840510 -0.164079 N 0.764297 11.713274 11.736645 -0.153865 N -0.721077 11.698904 20.665730 -0.155344 N 0.166133 5.906034 23.252360 -0.164075 N 3.464370 6.249115 24.148495 -0.153865 N 1.522460 6.082065 18.617775 -0.172328 N 2.706207 11.880324 6.205925 -0.172325 O -2.178661 16.419420 15.547083 -0.620152 O 3.010563 15.332695 15.728296 -0.693409 O 1.232694 1.467527 11.981904 -0.676983 O 0.387182 0.892731 13.956877 -0.656432 O 4.720873 1.390289 13.149362 -0.649442 O 4.469968 1.873477 15.265086 -0.634674 O 6.407328 1.542969 3.135233 -0.620146 O 1.218104 2.629694 3.316446 -0.693411 O 2.995973 16.494862 24.393754 -0.676977 O 3.841485 17.069658 1.545027 -0.656432 O -0.492206 16.572100 0.737512 -0.649443 O -0.241301 16.088912 2.853236 -0.634688 O 6.407328 1.542969 9.276617 -0.620149 O 1.218104 2.629694 9.095404 -0.693407 O 2.995973 16.494862 12.841796 -0.676982 O 3.841485 17.069658 10.866823 -0.656434 O -0.492206 16.572100 11.674338 -0.649439 O -0.241301 16.088912 9.558614 -0.634675 O -2.178661 16.419420 21.688467 -0.620149 O 3.010563 15.332695 21.507254 -0.693411 O 1.232694 1.467527 0.429946 -0.676978 O 0.387182 0.892731 23.278673 -0.656428 O 4.720873 1.390289 24.086188 -0.649442 O 4.469968 1.873477 21.970464 -0.634683 O 5.298868 2.744653 18.617775 -0.638009 O 3.529958 1.465731 18.617775 -0.689499 O -1.070201 15.217736 6.205925 -0.638033 O 0.698709 16.496658 6.205925 -0.689527 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 2.732952 17.680918 14.829182 2.128582 92.062664 0.20822904E+04 0.64437185E+05 13.053810 11.885871 3.406021 2.769743 0.997933 76.342404 171.924327 0.777963 0.254420 -1.352852 -0.002084 -0.007178 -0.016187 0.017830 0.170161 0.011205 0.115225 0.290858 0.143483 -0.279006 0.056806 0.222201 14.100465 11.105610 -3.545295 -0.377724 20.598883 -0.609571 10.596901 -0.000284 2 Sm 1.495715 0.281471 2.417332 2.128532 92.062790 0.20822943E+04 0.64437344E+05 13.053832 11.885892 3.405996 2.769735 0.997933 76.342398 171.924412 0.777961 0.254421 -1.352851 0.002089 0.007175 -0.016184 0.017826 0.170163 -0.011209 -0.115224 0.290870 0.143472 -0.279009 0.056801 0.222208 14.100490 11.105621 -3.545301 0.377724 20.598931 0.609565 10.596918 0.000179 3 Sm 1.495715 0.281471 9.994518 2.128573 92.063222 0.20823058E+04 0.64437785E+05 13.053868 11.885920 3.405998 2.769735 0.997933 76.342523 171.924781 0.777961 0.254421 -1.352852 0.002085 0.007177 0.016186 0.017828 0.170160 0.011205 0.115223 0.290860 0.143473 -0.279004 0.056803 0.222201 14.100535 11.105658 -3.545324 -0.377730 20.599005 -0.609560 10.596942 -0.000240 4 Sm 2.732952 17.680918 22.406368 2.128520 92.062575 0.20822892E+04 0.64437149E+05 13.053811 11.885878 3.405999 2.769735 0.997932 76.342365 171.924308 0.777961 0.254421 -1.352851 -0.002090 -0.007177 0.016183 0.017826 0.170165 -0.011208 -0.115225 0.290871 0.143482 -0.279012 0.056804 0.222209 14.100459 11.105601 -3.545281 0.377721 20.598865 0.609573 10.596911 0.000130 5 Cu 0.187338 9.944338 16.967247 0.167142 112.314867 0.26760588E+04 0.94197641E+05 21.518450 19.107256 0.397292 1.861084 0.999541 62.047739 184.949864 0.340118 0.511602 -1.063395 0.028893 -0.013418 -0.041749 0.052515 0.009521 -0.043524 0.023467 0.123218 0.014427 -0.075352 -0.008044 0.083396 23.896764 19.408706 -4.032570 3.834544 25.942373 -3.742439 26.339213 -0.000047 6 Cu -0.012255 7.886207 14.408420 0.198698 100.050904 0.25757127E+04 0.89733526E+05 20.055660 18.811268 0.457424 1.887052 0.999246 60.721667 179.608043 0.341255 0.515193 -1.062363 -0.014758 0.039170 -0.003584 0.042011 -0.001548 0.025926 -0.020005 0.062565 0.030471 -0.044718 -0.002759 0.047477 21.440834 18.605148 0.415640 -0.880179 25.570711 0.993852 20.146642 -0.000090 7 Cu 1.121923 9.786448 12.217232 0.172228 94.507215 0.21223555E+04 0.70960611E+05 20.542244 18.037343 0.424668 1.874315 0.999011 61.553807 182.656732 0.318675 0.574855 -1.026157 -0.054502 -0.007722 -0.012923 0.056543 0.023562 -0.003708 0.039004 0.061882 0.205786 -0.082854 0.003638 0.079216 23.276976 23.998352 -4.699054 0.760030 27.881688 -5.457618 17.950887 -0.000062 8 Cu 4.041329 8.018051 4.555397 0.167141 112.315684 0.26760798E+04 0.94198541E+05 21.518524 19.107310 0.397330 1.861092 0.999541 62.048143 184.951067 0.340118 0.511601 -1.063396 -0.028906 0.013417 -0.041772 0.052540 0.009524 0.043503 -0.023467 0.123222 0.014415 -0.075350 -0.008030 0.083380 23.896856 19.408779 -4.032600 -3.834559 25.942502 3.742470 26.339287 0.000061 9 Cu 4.240922 10.076182 1.996570 0.198683 100.050056 0.25756896E+04 0.89732640E+05 20.055747 18.811356 0.457354 1.887033 0.999246 60.721503 179.608258 0.341249 0.515203 -1.062356 0.014762 -0.039171 -0.003596 0.042014 -0.001544 -0.025907 0.020000 0.062581 0.030467 -0.044720 -0.002742 0.047462 21.440918 18.605256 0.415651 0.880178 25.570748 -0.993823 20.146751 0.000069 10 Cu 3.106744 8.175941 24.629082 0.172223 94.505642 0.21223144E+04 0.70958968E+05 20.542133 18.037261 0.424627 1.874307 0.999012 61.553298 182.655490 0.318673 0.574861 -1.026154 0.054506 0.007719 -0.012926 0.056547 0.023565 0.003706 -0.039003 0.061881 0.205797 -0.082856 0.003637 0.079219 23.276831 23.998208 -4.699007 -0.760010 27.881496 5.457554 17.950788 0.000050 11 Cu 4.041329 8.018051 7.856453 0.167155 112.312941 0.26760036E+04 0.94195318E+05 21.518361 19.107187 0.397213 1.861066 0.999541 62.046915 184.947712 0.340115 0.511609 -1.063391 -0.028892 0.013409 0.041748 0.052511 0.009528 -0.043533 0.023470 0.123228 0.014452 -0.075364 -0.008042 0.083405 23.896660 19.408616 -4.032543 3.834519 25.942282 -3.742424 26.339081 -0.000000 12 Cu 4.240922 10.076182 10.415280 0.198698 100.049952 0.25756845E+04 0.89732357E+05 20.055620 18.811238 0.457371 1.887039 0.999246 60.721215 179.606903 0.341253 0.515197 -1.062360 0.014753 -0.039165 0.003590 0.042005 -0.001548 0.025922 -0.020007 0.062576 0.030487 -0.044725 -0.002752 0.047477 21.440785 18.605118 0.415640 -0.880172 25.570638 0.993827 20.146600 -0.000081 13 Cu 3.106744 8.175941 12.606468 0.172228 94.506168 0.21223273E+04 0.70959500E+05 20.542194 18.037304 0.424623 1.874304 0.999012 61.553460 182.656051 0.318673 0.574860 -1.026154 0.054501 0.007717 0.012925 0.056541 0.023568 -0.003705 0.039003 0.061890 0.205792 -0.082859 0.003642 0.079217 23.276914 23.998296 -4.699039 0.760023 27.881617 -5.457585 17.950830 -0.000077 14 Cu 0.187338 9.944338 20.268303 0.167140 112.314916 0.26760595E+04 0.94197664E+05 21.518447 19.107251 0.397305 1.861088 0.999541 62.047719 184.949768 0.340118 0.511602 -1.063396 0.028903 -0.013418 0.041767 0.052534 0.009523 0.043507 -0.023464 0.123217 0.014418 -0.075347 -0.008034 0.083381 23.896762 19.408700 -4.032572 -3.834543 25.942361 3.742443 26.339224 0.000021 15 Cu -0.012255 7.886207 22.827130 0.198683 100.049742 0.25756798E+04 0.89732204E+05 20.055677 18.811295 0.457351 1.887034 0.999246 60.721190 179.607186 0.341250 0.515201 -1.062357 -0.014759 0.039165 0.003594 0.042008 -0.001547 -0.025911 0.020002 0.062585 0.030469 -0.044723 -0.002745 0.047468 21.440839 18.605181 0.415644 0.880176 25.570640 -0.993836 20.146695 0.000040 16 Cu 1.121923 9.786448 0.194618 0.172224 94.505273 0.21223045E+04 0.70958575E+05 20.542113 18.037245 0.424611 1.874303 0.999012 61.553177 182.655237 0.318673 0.574863 -1.026153 -0.054505 -0.007717 0.012924 0.056545 0.023566 0.003707 -0.039005 0.061883 0.205798 -0.082858 0.003638 0.079220 23.276808 23.998192 -4.699006 -0.760015 27.881456 5.457559 17.950777 0.000051 17 Cu 0.395404 7.775020 18.617775 0.128303 118.364664 0.28160529E+04 0.10025198E+06 21.922186 19.290603 0.469547 1.872279 0.999532 63.001148 187.965147 0.347194 0.495544 -1.073460 -0.001429 -0.005720 0.000006 0.005896 0.061237 0.000014 -0.000002 0.145622 -0.086114 -0.080787 -0.028705 0.109491 24.526838 20.723505 -6.006866 0.000000 26.275374 0.000009 26.581635 0.000019 18 Cu 3.833263 10.187369 6.205925 0.128308 118.366982 0.28161176E+04 0.10025470E+06 21.922247 19.290642 0.469646 1.872302 0.999532 63.002130 187.967496 0.347199 0.495534 -1.073467 0.001437 0.005715 -0.000004 0.005893 0.061224 0.000012 -0.000006 0.145617 -0.086148 -0.080770 -0.028716 0.109486 24.526918 20.723583 -6.006917 -0.000005 26.275499 0.000023 26.581673 0.000059 19 H -0.238276 14.883636 16.341442 0.131644 1.103279 0.81545826E+01 0.80524930E+02 1.777287 1.683458 -1.032665 2.403363 0.997827 3.428008 9.658406 0.475930 1.303270 -0.704955 0.017104 0.032038 0.002410 0.036397 0.002983 0.003667 0.002643 0.002496 -0.032569 -0.011853 0.002196 0.009657 1.794123 1.810687 0.383135 0.019050 2.103386 -0.011370 1.468296 -0.000078 20 H 0.825185 12.877237 16.748550 0.088445 1.238703 0.89936563E+01 0.91420944E+02 1.939639 1.777669 -1.186457 2.307174 0.994877 3.802467 11.030109 0.457299 1.317640 -0.699880 0.044096 0.004902 0.007487 0.044995 0.006878 0.002827 0.001472 0.005475 -0.048950 -0.016636 0.000764 0.015872 2.017058 2.879278 -0.009642 0.213653 1.537766 -0.039317 1.634130 -0.000052 21 H 4.585626 10.924725 16.281865 0.084296 1.054413 0.76059495E+01 0.75267001E+02 1.825609 1.696517 -1.445969 2.176693 0.992193 4.126325 12.405181 0.436175 1.419039 -0.676763 -0.024859 -0.036677 -0.001755 0.044342 0.006246 0.004457 -0.000746 0.005673 -0.033850 -0.012545 -0.000429 0.012975 1.880441 1.784675 0.437697 0.025011 2.385661 -0.035547 1.470988 -0.000027 22 H 3.442812 12.846701 15.884686 0.127668 0.978996 0.69820244E+01 0.67166741E+02 1.710950 1.608077 -1.124511 2.356330 0.996001 3.610784 10.465280 0.458426 1.388877 -0.685101 -0.035627 0.000878 -0.006864 0.036293 0.000646 0.005655 -0.000445 0.008867 -0.030276 -0.011638 0.000617 0.011021 1.756554 2.364428 0.012098 0.181624 1.444303 -0.040874 1.460930 -0.000050 23 H 0.775722 3.899635 11.545503 0.124009 0.901660 0.66681085E+01 0.63729145E+02 1.643793 1.591622 -1.263373 2.288253 0.994146 3.726835 10.942516 0.449845 1.424650 -0.677386 0.008197 -0.009853 -0.033694 0.036049 0.003253 -0.004998 -0.001264 -0.010481 0.033370 -0.012587 0.000081 0.012506 1.642763 1.368428 -0.043255 -0.083553 1.461089 0.213640 2.098772 -0.000046 24 H 0.425217 6.098231 12.046942 0.082734 1.060110 0.79754768E+01 0.79653527E+02 1.815436 1.725919 -1.424023 2.189279 0.991823 4.087613 12.238826 0.437867 1.400605 -0.680785 0.000678 0.027287 -0.034674 0.044128 -0.004299 -0.004991 -0.003043 -0.017201 0.039493 -0.017219 0.002759 0.014460 1.840846 1.501766 0.019197 0.000693 2.027531 -0.506432 1.993241 -0.000047 25 H -0.041899 5.262980 15.795320 0.087723 1.036735 0.74942902E+01 0.73482681E+02 1.777128 1.663343 -1.236283 2.281849 0.994394 3.891297 11.437359 0.451219 1.384409 -0.684716 -0.007475 0.007606 0.041442 0.042793 0.003060 -0.005190 -0.004248 -0.013578 0.029665 -0.013210 0.000056 0.013154 1.829671 1.467573 -0.060805 -0.134696 1.536057 0.347053 2.485381 -0.000020 26 H 0.229479 3.032051 15.415518 0.134149 1.001031 0.76229281E+01 0.74612138E+02 1.711538 1.664644 -1.092301 2.377914 0.996828 3.521313 10.139391 0.459057 1.363177 -0.691517 0.000128 -0.021220 0.032947 0.039190 -0.008742 -0.003050 -0.006317 -0.004789 0.037401 -0.016666 0.002038 0.014628 1.702096 1.435720 0.045523 -0.020275 1.750687 -0.307220 1.919882 -0.000044 27 H 4.386202 3.484703 11.726716 0.127446 0.957502 0.72041051E+01 0.69630160E+02 1.665537 1.620681 -1.063753 2.384504 0.996885 3.560272 10.238302 0.463492 1.367245 -0.689945 0.010368 -0.025626 -0.024470 0.036918 -0.005957 -0.004333 0.004832 -0.012777 0.020890 -0.012510 0.000139 0.012371 1.657257 1.469387 -0.155787 -0.173158 1.681362 0.308156 1.821022 -0.000068 28 H 3.917872 5.685096 11.262513 0.086220 1.046533 0.76960000E+01 0.75975798E+02 1.786852 1.685935 -1.255196 2.271642 0.993768 3.934265 11.609361 0.447969 1.384993 -0.684530 0.006692 0.013300 -0.040246 0.042912 -0.001740 -0.006212 -0.000099 -0.012751 0.026992 -0.012852 0.002056 0.010796 1.813177 1.453724 0.004401 -0.117802 1.574772 -0.352234 2.411035 -0.000048 29 H 3.141598 6.408980 15.000962 0.089818 1.027641 0.76002174E+01 0.74832783E+02 1.769505 1.679162 -1.242738 2.280171 0.993800 3.907974 11.535273 0.447146 1.391203 -0.683426 -0.011425 0.025993 0.035646 0.045572 -0.003246 -0.007576 0.001460 -0.014758 0.039156 -0.016339 0.000954 0.015385 1.798430 1.540178 -0.188480 -0.183773 1.899655 0.437485 1.955458 -0.000029 30 H 3.661567 4.253494 15.579354 0.139219 0.833660 0.59573036E+01 0.55181619E+02 1.549718 1.496946 -1.062559 2.397848 0.997179 3.446995 9.862895 0.468779 1.410566 -0.681189 0.001274 -0.013596 0.036274 0.038760 -0.002953 -0.001224 -0.003178 -0.011673 0.020883 -0.010246 0.001659 0.008587 1.561846 1.293887 -0.025960 -0.050240 1.332471 -0.164583 2.059181 -0.000027 31 H 4.466943 3.078753 3.929592 0.131647 1.103272 0.81545227E+01 0.80524189E+02 1.777280 1.683452 -1.032668 2.403363 0.997827 3.427998 9.658368 0.475931 1.303269 -0.704955 -0.017104 -0.032038 0.002408 0.036398 0.002984 -0.003666 -0.002643 0.002495 -0.032570 -0.011853 0.002196 0.009657 1.794115 1.810679 0.383132 -0.019050 2.103375 0.011370 1.468291 0.000044 32 H 3.403482 5.085152 4.336700 0.088446 1.238702 0.89936467E+01 0.91420861E+02 1.939640 1.777670 -1.186451 2.307177 0.994877 3.802472 11.030140 0.457297 1.317643 -0.699880 -0.044097 -0.004902 0.007485 0.044995 0.006877 -0.002827 -0.001470 0.005476 -0.048952 -0.016636 0.000765 0.015872 2.017059 2.879279 -0.009642 -0.213652 1.537767 0.039317 1.634132 0.000026 33 H -0.356959 7.037664 3.870015 0.084298 1.054406 0.76058878E+01 0.75266244E+02 1.825602 1.696511 -1.445966 2.176696 0.992193 4.126309 12.405125 0.436175 1.419041 -0.676763 0.024859 0.036677 -0.001756 0.044343 0.006246 -0.004455 0.000746 0.005674 -0.033850 -0.012545 -0.000430 0.012974 1.880434 1.784668 0.437694 -0.025011 2.385650 0.035547 1.470983 0.000037 34 H 0.785855 5.115688 3.472836 0.127669 0.978990 0.69819727E+01 0.67166161E+02 1.710948 1.608076 -1.124520 2.356328 0.996001 3.610776 10.465272 0.458424 1.388884 -0.685100 0.035627 -0.000878 -0.006865 0.036293 0.000646 -0.005654 0.000446 0.008868 -0.030275 -0.011637 0.000616 0.011021 1.756551 2.364425 0.012098 -0.181624 1.444301 0.040874 1.460929 0.000038 35 H 3.452945 14.062754 23.957353 0.124010 0.901653 0.66680386E+01 0.63728299E+02 1.643784 1.591613 -1.263359 2.288261 0.994146 3.726810 10.942421 0.449846 1.424650 -0.677387 -0.008198 0.009852 -0.033694 0.036049 0.003253 0.004998 0.001264 -0.010480 0.033370 -0.012587 0.000080 0.012506 1.642754 1.368421 -0.043254 0.083553 1.461081 -0.213638 2.098761 0.000040 36 H 3.803450 11.864158 24.458792 0.082733 1.060100 0.79753804E+01 0.79652331E+02 1.815427 1.725911 -1.424020 2.189282 0.991823 4.087588 12.238737 0.437867 1.400608 -0.680785 -0.000678 -0.027287 -0.034673 0.044128 -0.004298 0.004991 0.003043 -0.017201 0.039493 -0.017219 0.002759 0.014460 1.840836 1.501759 0.019197 -0.000693 2.027520 0.506429 1.993231 0.000051 37 H 4.270566 12.699409 3.383470 0.087719 1.036741 0.74943470E+01 0.73483339E+02 1.777131 1.663346 -1.236267 2.281854 0.994394 3.891310 11.437385 0.451220 1.384404 -0.684717 0.007476 -0.007606 0.041441 0.042791 0.003060 0.005190 0.004248 -0.013579 0.029665 -0.013210 0.000056 0.013154 1.829673 1.467576 -0.060805 0.134696 1.536060 -0.347053 2.485385 0.000054 38 H 3.999188 14.930338 3.003668 0.134139 1.001033 0.76229334E+01 0.74612151E+02 1.711537 1.664643 -1.092302 2.377911 0.996829 3.521310 10.139357 0.459058 1.363174 -0.691518 -0.000128 0.021221 0.032947 0.039190 -0.008742 0.003050 0.006317 -0.004788 0.037404 -0.016666 0.002037 0.014629 1.702095 1.435719 0.045523 0.020275 1.750686 0.307221 1.919881 0.000068 39 H -0.157535 14.477686 24.138566 0.127442 0.957500 0.72040795E+01 0.69629821E+02 1.665533 1.620677 -1.063745 2.384508 0.996885 3.560259 10.238243 0.463493 1.367244 -0.689945 -0.010367 0.025626 -0.024470 0.036918 -0.005957 0.004333 -0.004832 -0.012777 0.020890 -0.012510 0.000139 0.012371 1.657253 1.469383 -0.155787 0.173158 1.681358 -0.308156 1.821019 0.000051 40 H 0.310795 12.277293 23.674363 0.086216 1.046532 0.76959872E+01 0.75975649E+02 1.786853 1.685935 -1.255195 2.271642 0.993768 3.934264 11.609360 0.447969 1.384996 -0.684529 -0.006692 -0.013300 -0.040246 0.042912 -0.001740 0.006212 0.000099 -0.012751 0.026992 -0.012853 0.002056 0.010797 1.813177 1.453724 0.004401 0.117802 1.574772 0.352234 2.411036 0.000048 41 H 1.087069 11.553409 2.589112 0.089811 1.027664 0.76004362E+01 0.74835485E+02 1.769531 1.679185 -1.242759 2.280156 0.993800 3.908039 11.535512 0.447144 1.391202 -0.683426 0.011425 -0.025993 0.035644 0.045570 -0.003244 0.007575 -0.001459 -0.014758 0.039156 -0.016338 0.000954 0.015384 1.798457 1.540199 -0.188485 0.183777 1.899685 -0.437495 1.955488 0.000056 42 H 0.567100 13.708895 3.167504 0.139209 0.833666 0.59573526E+01 0.55182151E+02 1.549722 1.496950 -1.062544 2.397852 0.997179 3.447008 9.862919 0.468779 1.410562 -0.681190 -0.001274 0.013597 0.036274 0.038759 -0.002953 0.001225 0.003178 -0.011674 0.020886 -0.010246 0.001659 0.008587 1.561850 1.293890 -0.025960 0.050240 1.332475 0.164584 2.059186 0.000052 43 H 4.466943 3.078753 8.482258 0.131646 1.103276 0.81545618E+01 0.80524727E+02 1.777289 1.683460 -1.032659 2.403366 0.997827 3.428010 9.658433 0.475928 1.303276 -0.704954 -0.017104 -0.032038 -0.002410 0.036397 0.002983 0.003667 0.002643 0.002496 -0.032570 -0.011853 0.002196 0.009657 1.794125 1.810689 0.383136 0.019050 2.103388 -0.011370 1.468297 -0.000049 44 H 3.403482 5.085152 8.075150 0.088447 1.238697 0.89935955E+01 0.91420171E+02 1.939632 1.777663 -1.186445 2.307180 0.994878 3.802455 11.030065 0.457299 1.317640 -0.699880 -0.044096 -0.004902 -0.007486 0.044995 0.006877 0.002826 0.001471 0.005475 -0.048950 -0.016636 0.000764 0.015872 2.017050 2.879266 -0.009642 0.213652 1.537761 -0.039317 1.634125 -0.000029 45 H -0.356959 7.037664 8.541835 0.084296 1.054414 0.76059549E+01 0.75267061E+02 1.825610 1.696517 -1.445969 2.176693 0.992193 4.126324 12.405175 0.436175 1.419038 -0.676764 0.024859 0.036677 0.001755 0.044342 0.006246 0.004457 -0.000746 0.005673 -0.033848 -0.012545 -0.000429 0.012974 1.880442 1.784675 0.437698 0.025011 2.385663 -0.035547 1.470988 -0.000014 46 H 0.785855 5.115688 8.939014 0.127667 0.978995 0.69820207E+01 0.67166709E+02 1.710951 1.608078 -1.124512 2.356330 0.996001 3.610784 10.465287 0.458425 1.388880 -0.685101 0.035627 -0.000878 0.006864 0.036293 0.000646 0.005655 -0.000445 0.008868 -0.030276 -0.011638 0.000616 0.011021 1.756555 2.364429 0.012098 0.181624 1.444304 -0.040874 1.460931 -0.000036 47 H 3.452945 14.062754 13.278197 0.124010 0.901656 0.66680676E+01 0.63728654E+02 1.643788 1.591617 -1.263369 2.288256 0.994146 3.726821 10.942465 0.449845 1.424650 -0.677386 -0.008197 0.009853 0.033694 0.036049 0.003253 -0.004999 -0.001264 -0.010481 0.033370 -0.012587 0.000081 0.012506 1.642758 1.368424 -0.043254 -0.083553 1.461084 0.213639 2.098766 -0.000050 48 H 3.803450 11.864158 12.776758 0.082735 1.060104 0.79754226E+01 0.79652849E+02 1.815430 1.725914 -1.424019 2.189281 0.991823 4.087598 12.238770 0.437867 1.400606 -0.680785 -0.000678 -0.027287 0.034674 0.044128 -0.004299 -0.004991 -0.003043 -0.017201 0.039493 -0.017219 0.002759 0.014460 1.840840 1.501761 0.019197 0.000693 2.027524 -0.506430 1.993234 -0.000052 49 H 4.270566 12.699409 9.028380 0.087723 1.036736 0.74942976E+01 0.73482765E+02 1.777128 1.663343 -1.236276 2.281852 0.994394 3.891300 11.437365 0.451219 1.384408 -0.684716 0.007476 -0.007606 -0.041442 0.042792 0.003060 -0.005191 -0.004248 -0.013578 0.029665 -0.013210 0.000056 0.013154 1.829670 1.467573 -0.060805 -0.134696 1.536057 0.347053 2.485380 -0.000005 50 H 3.999188 14.930338 9.408182 0.134149 1.001037 0.76229873E+01 0.74612872E+02 1.711544 1.664650 -1.092307 2.377910 0.996828 3.521330 10.139455 0.459056 1.363177 -0.691517 -0.000128 0.021220 -0.032947 0.039190 -0.008742 -0.003050 -0.006317 -0.004789 0.037402 -0.016666 0.002038 0.014628 1.702103 1.435725 0.045523 -0.020275 1.750694 -0.307221 1.919890 -0.000024 51 H -0.157535 14.477686 13.096984 0.127447 0.957496 0.72040494E+01 0.69629499E+02 1.665532 1.620677 -1.063752 2.384506 0.996885 3.560258 10.238258 0.463492 1.367248 -0.689944 -0.010368 0.025626 0.024471 0.036919 -0.005957 -0.004333 0.004833 -0.012777 0.020889 -0.012510 0.000139 0.012371 1.657252 1.469382 -0.155786 -0.173157 1.681357 0.308155 1.821017 -0.000073 52 H 0.310795 12.277293 13.561187 0.086222 1.046523 0.76959115E+01 0.75974718E+02 1.786843 1.685927 -1.255190 2.271646 0.993769 3.934242 11.609283 0.447970 1.384996 -0.684529 -0.006692 -0.013300 0.040247 0.042913 -0.001740 -0.006212 -0.000099 -0.012751 0.026992 -0.012852 0.002056 0.010796 1.813168 1.453717 0.004401 -0.117801 1.574764 -0.352232 2.411022 -0.000056 53 H 1.087069 11.553409 9.822738 0.089820 1.027649 0.76002992E+01 0.74833790E+02 1.769513 1.679170 -1.242745 2.280166 0.993800 3.907997 11.535357 0.447146 1.391200 -0.683426 0.011425 -0.025993 -0.035645 0.045571 -0.003246 -0.007576 0.001460 -0.014758 0.039157 -0.016339 0.000954 0.015385 1.798439 1.540185 -0.188482 -0.183774 1.899665 0.437487 1.955467 -0.000017 54 H 0.567100 13.708895 9.244346 0.139220 0.833665 0.59573508E+01 0.55182172E+02 1.549723 1.496951 -1.062565 2.397844 0.997179 3.447013 9.862961 0.468778 1.410566 -0.681189 -0.001274 0.013597 -0.036274 0.038760 -0.002953 -0.001225 -0.003178 -0.011674 0.020883 -0.010246 0.001659 0.008587 1.561852 1.293891 -0.025960 -0.050240 1.332476 -0.164584 2.059190 -0.000012 55 H -0.238276 14.883636 20.894108 0.131642 1.103274 0.81545315E+01 0.80524246E+02 1.777278 1.683450 -1.032676 2.403360 0.997827 3.427991 9.658326 0.475933 1.303265 -0.704956 0.017104 0.032038 -0.002409 0.036398 0.002984 -0.003666 -0.002643 0.002496 -0.032570 -0.011853 0.002196 0.009657 1.794114 1.810678 0.383132 -0.019050 2.103374 0.011370 1.468289 0.000014 56 H 0.825185 12.877237 20.487000 0.088445 1.238698 0.89936064E+01 0.91420327E+02 1.939635 1.777666 -1.186448 2.307179 0.994878 3.802458 11.030083 0.457298 1.317643 -0.699880 0.044097 0.004902 -0.007485 0.044995 0.006877 -0.002827 -0.001470 0.005475 -0.048951 -0.016636 0.000764 0.015872 2.017054 2.879271 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3.225037 7.827128 0.000133 207 O 4.720873 1.390289 24.086188 -0.649442 37.754488 0.65400174E+03 0.16516108E+05 8.949606 7.970626 0.427105 2.152239 0.997152 29.699630 80.093526 0.665794 0.364282 -1.134501 -0.019561 0.062641 0.059705 0.088720 0.007217 0.042056 -0.081034 0.088652 -0.029784 -0.113665 0.029700 0.083965 9.607684 7.676983 -2.477338 0.977289 13.035692 -3.585706 8.110378 0.000171 208 O 4.469968 1.873477 21.970464 -0.634683 35.063742 0.61959156E+03 0.15465827E+05 8.501950 7.797587 0.366486 2.143354 0.996196 29.278534 78.977218 0.666795 0.367999 -1.129524 -0.060977 0.107457 -0.018967 0.125000 0.029200 -0.002049 -0.002398 0.123320 0.140712 -0.091702 0.043105 0.048597 8.592277 6.099606 -0.941801 0.114871 8.103839 1.323474 11.573387 0.000125 209 O 5.298868 2.744653 18.617775 -0.638009 38.873619 0.60772138E+03 0.15123094E+05 9.111107 7.677675 0.551130 2.177578 0.998418 30.026847 81.340626 0.676681 0.363736 -1.130815 -0.058278 -0.010131 0.000013 0.059152 0.072526 0.000006 -0.000004 0.197141 0.231963 -0.161038 0.077321 0.083717 9.794396 15.684606 1.015418 0.000000 6.303647 0.000001 7.394936 -0.000013 210 O 3.529958 1.465731 18.617775 -0.689499 45.309869 0.79184691E+03 0.21172331E+05 10.298590 8.969986 -0.118216 1.931625 0.997709 33.126477 94.753401 0.601181 0.381043 -1.111444 0.004448 0.076238 0.000015 0.076368 0.143641 -0.000001 -0.000010 -0.046614 0.270040 -0.190526 0.090013 0.100513 10.616611 8.554501 2.735965 -0.000001 14.934830 0.000000 8.360503 -0.000085 211 O -1.070201 15.217736 6.205925 -0.638033 38.875129 0.60775073E+03 0.15124012E+05 9.111343 7.677861 0.551117 2.177564 0.998419 30.027468 81.342907 0.676672 0.363736 -1.130815 0.058284 0.010137 -0.000015 0.059158 0.072525 0.000006 -0.000003 0.197140 0.231975 -0.161038 0.077325 0.083713 9.794659 15.685050 1.015460 0.000001 6.303808 0.000002 7.395118 0.000070 212 O 0.698709 16.496658 6.205925 -0.689527 45.312417 0.79190410E+03 0.21174256E+05 10.298987 8.970322 -0.118237 1.931606 0.997710 33.127464 94.757315 0.601168 0.381044 -1.111443 -0.004454 -0.076243 -0.000015 0.076373 0.143643 0.000000 -0.000009 -0.046612 0.270072 -0.190534 0.090024 0.100510 10.617024 8.554829 2.736067 -0.000001 14.935421 0.000001 8.360823 0.000064 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000102 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= 10812 The rms potential error without charges in kcal/mol is= 8.77352 The rms potential error with partial charges in kcal/mol is= 2.11287 The RRMSE value at monopole order= 0.24082 The rms potential error with partial charges and cloud penetration in kcal/mol is= 2.08661 The RRMSE value at monopole order with cloud penetration is= 0.23783 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 1.21859 The RRMSE value at dipole order= 0.13889 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 1.19297 The RRMSE value at dipole order with cloud penetration= 0.13597 ****************************************************** 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.