192 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 10.072500 0.000000 0.000000 }, { 0.000000 10.229700 0.000000 }, { 0.000000 0.000000 23.500000 }] H 6.172428 0.949316 2.946900 0.115381 H 7.938137 9.071698 2.216050 0.149946 H 7.653086 0.103320 1.332450 0.154464 H 8.791278 9.535103 4.671800 0.117675 H 0.489524 0.416349 5.642350 0.094859 H 1.001206 2.617780 5.007850 0.108328 H 9.411744 3.869896 3.969150 0.104906 H 7.507034 2.797823 3.179550 0.112835 H 3.900072 6.064166 8.803100 0.115381 H 2.134363 3.956848 9.533950 0.149946 H 2.419414 5.218170 10.417550 0.154464 H 1.281222 4.420253 7.078200 0.117676 H 9.582977 5.531199 6.107650 0.094859 H 9.071294 7.732630 6.742150 0.108328 H 0.660756 8.984746 7.780850 0.104907 H 2.565466 7.912673 8.570450 0.112834 H 8.936322 9.280384 14.696900 0.115381 H 7.170613 1.158002 13.966050 0.149946 H 7.455664 10.126380 13.082450 0.154464 H 6.317472 0.694597 16.421800 0.117675 H 4.546727 9.813351 17.392350 0.094859 H 4.035044 7.611920 16.757850 0.108328 H 5.697006 6.359804 15.719150 0.104906 H 7.601716 7.431877 14.929550 0.112834 H 1.136178 4.165534 20.553100 0.115381 H 2.901887 6.272852 21.283950 0.149946 H 2.616835 5.011530 22.167550 0.154464 H 3.755028 5.809447 18.828200 0.117676 H 5.525774 4.698501 17.857650 0.094859 H 6.037457 2.497070 18.492150 0.108328 H 4.375494 1.244954 19.530850 0.104907 H 2.470784 2.317027 20.320450 0.112834 H 1.095888 9.381658 1.372400 0.201346 H 1.662970 8.587833 2.601450 0.200657 H 2.280414 9.974980 2.211350 0.205771 H 2.787061 8.884494 21.718700 0.203886 H 3.822514 9.897235 22.317950 0.207611 H 4.302972 8.496789 21.805650 0.209372 H 4.908329 6.269783 1.440550 0.200554 H 3.457889 5.883100 1.896450 0.202448 H 3.915181 5.616105 0.420650 0.197229 H 3.210106 6.408907 4.500250 0.201840 H 3.008656 7.546450 5.560100 0.198499 H 3.566672 7.891191 4.136000 0.209124 H 5.456273 7.863570 7.997050 0.195437 H 6.850307 7.178180 7.787900 0.203589 H 6.598495 8.623637 7.238000 0.199174 H 6.967148 5.752160 3.802300 0.198950 H 7.578549 5.473912 5.219350 0.198140 H 6.331574 4.658605 4.728200 0.199618 H 6.862394 1.294057 7.249750 0.201840 H 7.063844 2.431600 6.189900 0.198499 H 6.505828 2.776341 7.614000 0.209125 H 4.616227 2.748720 3.752950 0.195437 H 3.222193 2.063330 3.962100 0.203588 H 3.474005 3.508787 4.512000 0.199174 H 3.105352 0.637310 7.947700 0.198950 H 2.493951 0.359062 6.530650 0.198140 H 3.740926 9.773455 7.021800 0.199618 H 8.976612 4.266808 10.377600 0.201346 H 8.409530 3.472983 9.148550 0.200657 H 7.792086 4.860130 9.538650 0.205770 H 7.285439 3.769644 13.531300 0.203886 H 6.249986 4.782385 12.932050 0.207611 H 5.769528 3.381939 13.444350 0.209372 H 5.164171 1.154933 10.309450 0.200554 H 6.614611 0.768250 9.853550 0.202449 H 6.157319 0.501255 11.329350 0.197229 H 3.940362 0.848042 13.122400 0.201345 H 3.373280 1.641867 14.351450 0.200657 H 2.755836 0.254720 13.961350 0.205771 H 2.249189 1.345206 9.968700 0.203885 H 1.213736 0.332465 10.567950 0.207611 H 0.733278 1.732911 10.055650 0.209372 H 0.127921 3.959917 13.190550 0.200554 H 1.578361 4.346600 13.646450 0.202449 H 1.121069 4.613595 12.170650 0.197228 H 1.826144 3.820793 16.250250 0.201840 H 2.027594 2.683250 17.310100 0.198499 H 1.469578 2.338509 15.886000 0.209124 H 9.652477 2.366130 19.747050 0.195437 H 8.258443 3.051520 19.537900 0.203589 H 8.510255 1.606063 18.988000 0.199174 H 8.141602 4.477540 15.552300 0.198949 H 7.530201 4.755788 16.969350 0.198140 H 8.777176 5.571095 16.478200 0.199618 H 8.246356 8.935643 18.999750 0.201840 H 8.044906 7.798100 17.939900 0.198499 H 8.602922 7.453359 19.364000 0.209125 H 0.420023 7.480980 15.502950 0.195437 H 1.814057 8.166370 15.712100 0.203588 H 1.562245 6.720913 16.262000 0.199174 H 1.930898 9.592390 19.697700 0.198949 H 2.542299 9.870638 18.280650 0.198140 H 1.295324 0.456245 18.771800 0.199618 H 6.132138 5.962892 22.127600 0.201345 H 6.699220 6.756717 20.898550 0.200657 H 7.316664 5.369570 21.288650 0.205770 H 7.823311 6.460056 1.781300 0.203885 H 8.858764 5.447315 1.182050 0.207611 H 9.339222 6.847761 1.694350 0.209372 H 9.944579 9.074767 22.059450 0.200553 H 8.494139 9.461450 21.603550 0.202449 H 8.951431 9.728445 23.079350 0.197229 C 6.204660 9.667066 4.234700 0.626199 C 6.819083 0.265972 3.219500 -0.177449 C 7.252200 9.707985 1.964600 -0.376919 C 6.144225 8.991906 1.290150 0.655423 C 8.047928 0.948293 3.745900 0.124695 C 8.924235 0.214824 4.521400 -0.159732 C 9.991920 0.869524 5.061900 -0.078700 C 0.191378 2.230075 4.761100 -0.108713 C 9.306990 2.956383 4.093700 -0.085545 C 8.178870 2.307820 3.604900 -0.171978 C 3.867840 4.552217 7.515300 0.626199 C 3.253418 5.380822 8.530500 -0.177449 C 2.820300 4.593135 9.785400 -0.376919 C 3.928275 3.877056 10.459850 0.655423 C 2.024573 6.063143 8.004100 0.124695 C 1.148265 5.329674 7.228600 -0.159731 C 0.080580 5.984374 6.688100 -0.078700 C 9.881122 7.344925 6.988900 -0.108713 C 0.765510 8.071233 7.656300 -0.085545 C 1.893630 7.422670 8.145100 -0.171977 C 8.904090 0.562634 15.984700 0.626199 C 8.289668 9.963728 14.969500 -0.177449 C 7.856550 0.521715 13.714600 -0.376919 C 8.964525 1.237794 13.040150 0.655423 C 7.060823 9.281407 15.495900 0.124695 C 6.184515 10.014876 16.271400 -0.159732 C 5.116830 9.360176 16.811900 -0.078700 C 4.844873 7.999625 16.511100 -0.108713 C 5.801760 7.273317 15.843700 -0.085545 C 6.929880 7.921880 15.354900 -0.171978 C 1.168410 5.677484 19.265300 0.626199 C 1.782832 4.848878 20.280500 -0.177449 C 2.215950 5.636565 21.535400 -0.376920 C 1.107975 6.352644 22.209850 0.655423 C 3.011678 4.166557 19.754100 0.124695 C 3.887985 4.900026 18.978600 -0.159732 C 4.955670 4.245325 18.438100 -0.078700 C 5.227627 2.884775 18.738900 -0.108712 C 4.270740 2.158467 19.406300 -0.085545 C 3.142620 2.807030 19.895100 -0.171978 C 1.893630 9.165811 1.870600 -0.853433 C 3.585810 8.971447 22.238050 -0.868579 C 3.988710 6.209428 1.167950 -0.856194 C 3.560629 7.232398 4.838650 -0.855998 C 6.204660 7.764342 7.397800 -0.867320 C 6.768720 5.513808 4.711750 -0.852917 C 6.511871 2.117548 6.911350 -0.855998 C 3.867840 2.649492 4.352200 -0.867319 C 3.303780 0.398958 7.038250 -0.852917 C 8.178870 4.050961 9.879400 -0.853433 C 6.486690 3.856597 13.011950 -0.868579 C 6.083790 1.094578 10.582050 -0.856194 C 3.142620 1.063889 13.620600 -0.853433 C 1.450440 1.258253 10.488050 -0.868579 C 1.047540 4.020272 12.917950 -0.856194 C 1.475621 2.997302 16.588650 -0.855998 C 8.904090 2.465358 19.147800 -0.867320 C 8.340030 4.715892 16.461750 -0.852917 C 8.596879 8.112152 18.661350 -0.855998 C 1.168410 7.580208 16.102200 -0.867319 C 1.732470 9.830742 18.788250 -0.852917 C 6.929880 6.178739 21.629400 -0.853433 C 8.622060 6.373103 1.261950 -0.868579 C 9.024960 9.135122 22.332050 -0.856194 O 5.370657 10.127403 5.064250 -0.557792 O 6.491726 8.386308 4.230000 -0.559934 O 4.946605 9.257879 1.628550 -0.528588 O 6.398052 8.226725 0.272600 -0.585877 O 4.701843 5.012553 6.685750 -0.557792 O 3.580774 3.271458 7.520000 -0.559934 O 5.125895 4.143028 10.121450 -0.528588 O 3.674448 3.111875 11.477400 -0.585877 O 9.738093 0.102297 16.814250 -0.557792 O 8.617024 1.843392 15.980000 -0.559934 O 0.089645 0.971822 13.378550 -0.528588 O 8.710698 2.002975 12.022600 -0.585877 O 0.334407 5.217147 18.435750 -0.557792 O 1.455476 6.958242 19.270000 -0.559934 O 9.982855 6.086672 21.871450 -0.528588 O 1.361802 7.117825 23.227400 -0.585877 Sn 3.283736 8.187034 0.590555 1.266875 Sn 5.512276 6.936453 5.531665 1.280837 Sn 4.560224 1.821603 6.218335 1.280837 Sn 6.788764 3.072184 11.159445 1.266875 Sn 1.752514 2.042666 12.340555 1.266875 Sn 9.596474 3.293247 17.281665 1.280837 Sn 0.476026 8.408097 17.968335 1.280837 Sn 8.319986 7.157516 22.909445 1.266875 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 H 6.172428 0.949316 2.946900 0.115381 1.191492 0.96747615E+01 0.99874394E+02 1.884385 1.835550 -1.180600 2.317236 0.993625 3.746026 10.850439 0.454327 1.305941 -0.703418 -0.022365 0.023943 -0.015942 0.036436 -0.007834 -0.000122 -0.007009 -0.000495 0.006488 -0.011009 0.000690 0.010319 1.912572 1.992502 -0.289187 0.111062 2.048968 -0.006406 1.696247 -0.000001 2 H 7.938137 9.071698 2.216050 0.149946 0.933459 0.72766965E+01 0.70977929E+02 1.684717 1.659361 -1.288856 2.282716 0.993113 3.703345 10.933080 0.442525 1.418989 -0.679044 0.017667 -0.016986 0.013021 0.027753 -0.010973 0.005660 0.001385 -0.001995 -0.009708 -0.012366 -0.000783 0.013149 1.697523 1.768034 -0.297338 0.083345 1.736815 0.005570 1.587721 0.000002 3 H 7.653086 0.103320 1.332450 0.154464 1.020805 0.78404928E+01 0.76276342E+02 1.666387 1.629669 -0.816242 2.506654 0.999039 3.268223 8.988573 0.495647 1.270243 -0.713125 0.006727 0.021506 -0.014643 0.026873 -0.000322 -0.000562 -0.007997 -0.009484 0.007537 -0.006306 -0.004706 0.011012 1.679903 1.522825 0.181548 -0.254725 1.640715 -0.193921 1.876169 0.000004 4 H 8.791278 9.535103 4.671800 0.117675 1.038432 0.76367212E+01 0.74491709E+02 1.719438 1.635754 -1.122100 2.343382 0.997012 3.594289 10.201867 0.477908 1.313894 -0.700622 -0.002563 -0.032581 0.004019 0.032928 -0.001079 0.009091 -0.002640 -0.012857 -0.010495 -0.013249 0.003518 0.009730 1.755156 1.566519 0.169378 0.060535 2.256639 -0.146093 1.442310 -0.000000 5 H 0.489524 0.416349 5.642350 0.094859 1.027994 0.70994331E+01 0.67596386E+02 1.667644 1.542897 -0.929183 2.421135 0.998178 3.526721 9.699703 0.511593 1.257423 -0.712581 0.017833 -0.017523 0.023013 0.033980 0.004516 0.009966 -0.006555 -0.006685 -0.014529 -0.015940 0.007031 0.008909 1.728567 1.901085 -0.279067 0.467825 1.608467 -0.291098 1.676149 -0.000002 6 H 1.001206 2.617780 5.007850 0.108328 0.980602 0.66400027E+01 0.62515571E+02 1.656122 1.523661 -0.801983 2.494370 0.999367 3.468919 9.658925 0.496188 1.311111 -0.701311 0.035268 0.016092 0.005879 0.039209 0.005964 0.010104 -0.007391 -0.001046 -0.042085 -0.021086 0.007953 0.013133 1.732976 2.260065 0.374797 0.258281 1.568350 0.129999 1.370513 -0.000001 7 H 9.411744 3.869896 3.969150 0.104906 1.084655 0.75943949E+01 0.73106468E+02 1.699409 1.577111 -0.788074 2.498598 0.999628 3.380387 9.170453 0.518061 1.228182 -0.721013 0.003615 0.036464 -0.003290 0.036790 0.005381 0.010348 -0.005219 -0.006867 -0.048340 -0.021827 0.007379 0.014448 1.764037 1.458309 0.118919 0.018759 2.444030 -0.109400 1.389772 -0.000001 8 H 7.507034 2.797823 3.179550 0.112835 1.092030 0.80787081E+01 0.78852541E+02 1.697765 1.621545 -0.867821 2.460756 0.999287 3.383353 9.193637 0.514144 1.220527 -0.723308 -0.024187 0.020492 -0.014774 0.034974 -0.000630 0.014780 -0.003616 -0.004493 -0.026423 -0.019353 0.005902 0.013450 1.720847 1.813458 -0.279400 0.244571 1.832603 -0.174165 1.516480 -0.000001 9 H 3.900072 6.064166 8.803100 0.115381 1.191491 0.96747555E+01 0.99874316E+02 1.884384 1.835549 -1.180600 2.317236 0.993626 3.746026 10.850438 0.454327 1.305941 -0.703418 0.022365 0.023943 0.015942 0.036436 0.007834 -0.000122 0.007009 -0.000495 0.006488 -0.011009 0.000690 0.010319 1.912572 1.992501 0.289187 0.111062 2.048968 0.006407 1.696247 -0.000001 10 H 2.134363 3.956848 9.533950 0.149946 0.933459 0.72767010E+01 0.70977983E+02 1.684718 1.659362 -1.288856 2.282716 0.993113 3.703346 10.933083 0.442525 1.418988 -0.679044 -0.017667 -0.016986 -0.013021 0.027753 0.010973 0.005660 -0.001385 -0.001995 -0.009708 -0.012366 -0.000783 0.013149 1.697524 1.768035 0.297338 0.083345 1.736815 -0.005570 1.587721 0.000002 11 H 2.419414 5.218170 10.417550 0.154464 1.020805 0.78404967E+01 0.76276393E+02 1.666387 1.629670 -0.816242 2.506654 0.999039 3.268224 8.988578 0.495647 1.270243 -0.713125 -0.006726 0.021506 0.014643 0.026873 0.000322 -0.000562 0.007997 -0.009484 0.007537 -0.006306 -0.004706 0.011012 1.679904 1.522826 -0.181548 -0.254726 1.640716 0.193921 1.876170 0.000004 12 H 1.281222 4.420253 7.078200 0.117676 1.038432 0.76367219E+01 0.74491721E+02 1.719438 1.635754 -1.122101 2.343382 0.997012 3.594289 10.201869 0.477908 1.313894 -0.700622 0.002563 -0.032581 -0.004019 0.032928 0.001079 0.009091 0.002640 -0.012857 -0.010495 -0.013249 0.003518 0.009730 1.755156 1.566519 -0.169378 0.060535 2.256639 0.146093 1.442310 -0.000000 13 H 9.582977 5.531199 6.107650 0.094859 1.027993 0.70994222E+01 0.67596259E+02 1.667643 1.542896 -0.929182 2.421136 0.998178 3.526719 9.699697 0.511593 1.257424 -0.712581 -0.017833 -0.017523 -0.023013 0.033980 -0.004516 0.009966 0.006555 -0.006684 -0.014529 -0.015940 0.007031 0.008909 1.728566 1.901083 0.279066 0.467825 1.608466 0.291098 1.676148 -0.000002 14 H 9.071294 7.732630 6.742150 0.108328 0.980602 0.66399986E+01 0.62515523E+02 1.656122 1.523660 -0.801983 2.494370 0.999367 3.468918 9.658922 0.496188 1.311111 -0.701311 -0.035268 0.016092 -0.005879 0.039209 -0.005964 0.010104 0.007391 -0.001046 -0.042085 -0.021086 0.007953 0.013133 1.732975 2.260064 -0.374797 0.258281 1.568349 -0.129999 1.370513 -0.000001 15 H 0.660756 8.984746 7.780850 0.104907 1.084655 0.75943902E+01 0.73106411E+02 1.699408 1.577110 -0.788074 2.498598 0.999628 3.380386 9.170449 0.518061 1.228181 -0.721013 -0.003615 0.036464 0.003290 0.036790 -0.005381 0.010348 0.005219 -0.006867 -0.048340 -0.021827 0.007379 0.014448 1.764036 1.458309 -0.118918 0.018759 2.444028 0.109399 1.389772 -0.000001 16 H 2.565466 7.912673 8.570450 0.112834 1.092030 0.80787078E+01 0.78852540E+02 1.697765 1.621545 -0.867821 2.460756 0.999287 3.383353 9.193638 0.514144 1.220527 -0.723308 0.024187 0.020492 0.014774 0.034974 0.000630 0.014780 0.003616 -0.004493 -0.026423 -0.019353 0.005902 0.013451 1.720847 1.813458 0.279400 0.244571 1.832604 0.174166 1.516480 -0.000001 17 H 8.936322 9.280384 14.696900 0.115381 1.191491 0.96747561E+01 0.99874328E+02 1.884384 1.835550 -1.180600 2.317236 0.993625 3.746026 10.850440 0.454327 1.305941 -0.703418 0.022365 -0.023943 -0.015942 0.036436 -0.007834 0.000122 0.007009 -0.000495 0.006488 -0.011009 0.000690 0.010319 1.912572 1.992501 -0.289187 -0.111062 2.048969 0.006406 1.696247 -0.000000 18 H 7.170613 1.158002 13.966050 0.149946 0.933459 0.72766956E+01 0.70977921E+02 1.684718 1.659361 -1.288856 2.282716 0.993113 3.703345 10.933081 0.442525 1.418989 -0.679044 -0.017667 0.016986 0.013021 0.027753 -0.010973 -0.005660 -0.001385 -0.001995 -0.009708 -0.012366 -0.000783 0.013149 1.697523 1.768035 -0.297338 -0.083345 1.736815 -0.005570 1.587721 0.000002 19 H 7.455664 10.126380 13.082450 0.154464 1.020805 0.78404913E+01 0.76276326E+02 1.666387 1.629669 -0.816242 2.506654 0.999039 3.268223 8.988574 0.495647 1.270243 -0.713125 -0.006727 -0.021506 -0.014643 0.026873 -0.000322 0.000562 0.007997 -0.009484 0.007537 -0.006306 -0.004706 0.011012 1.679903 1.522825 0.181548 0.254725 1.640715 0.193921 1.876169 0.000004 20 H 6.317472 0.694597 16.421800 0.117675 1.038432 0.76367216E+01 0.74491716E+02 1.719438 1.635754 -1.122101 2.343382 0.997012 3.594289 10.201868 0.477908 1.313894 -0.700622 0.002563 0.032581 0.004019 0.032928 -0.001079 -0.009091 0.002640 -0.012857 -0.010495 -0.013249 0.003518 0.009730 1.755156 1.566519 0.169378 -0.060535 2.256639 0.146093 1.442310 -0.000000 21 H 4.546727 9.813351 17.392350 0.094859 1.027994 0.70994296E+01 0.67596345E+02 1.667644 1.542897 -0.929183 2.421135 0.998178 3.526721 9.699703 0.511593 1.257423 -0.712581 -0.017833 0.017523 0.023013 0.033980 0.004516 -0.009966 0.006555 -0.006684 -0.014529 -0.015940 0.007031 0.008909 1.728566 1.901084 -0.279067 -0.467825 1.608467 0.291098 1.676149 -0.000002 22 H 4.035044 7.611920 16.757850 0.108328 0.980603 0.66400065E+01 0.62515614E+02 1.656122 1.523661 -0.801983 2.494370 0.999367 3.468919 9.658925 0.496188 1.311111 -0.701311 -0.035268 -0.016092 0.005879 0.039209 0.005964 -0.010104 0.007391 -0.001046 -0.042085 -0.021086 0.007953 0.013133 1.732976 2.260066 0.374797 -0.258281 1.568350 -0.129999 1.370514 -0.000001 23 H 5.697006 6.359804 15.719150 0.104906 1.084655 0.75943947E+01 0.73106470E+02 1.699409 1.577111 -0.788074 2.498598 0.999628 3.380387 9.170455 0.518061 1.228182 -0.721013 -0.003615 -0.036464 -0.003290 0.036790 0.005381 -0.010348 0.005219 -0.006867 -0.048340 -0.021827 0.007379 0.014448 1.764038 1.458310 0.118919 -0.018759 2.444031 0.109400 1.389773 -0.000001 24 H 7.601716 7.431877 14.929550 0.112834 1.092030 0.80787078E+01 0.78852538E+02 1.697765 1.621545 -0.867821 2.460756 0.999287 3.383353 9.193637 0.514144 1.220527 -0.723308 0.024187 -0.020492 -0.014774 0.034974 -0.000630 -0.014780 0.003616 -0.004493 -0.026423 -0.019353 0.005902 0.013451 1.720847 1.813458 -0.279400 -0.244571 1.832604 0.174165 1.516480 -0.000000 25 H 1.136178 4.165534 20.553100 0.115381 1.191491 0.96747551E+01 0.99874311E+02 1.884384 1.835549 -1.180600 2.317236 0.993626 3.746026 10.850438 0.454327 1.305941 -0.703418 -0.022365 -0.023943 0.015942 0.036436 0.007834 0.000122 -0.007009 -0.000495 0.006488 -0.011009 0.000690 0.010319 1.912572 1.992500 0.289187 -0.111062 2.048968 -0.006406 1.696247 -0.000001 26 H 2.901887 6.272852 21.283950 0.149946 0.933459 0.72767019E+01 0.70977992E+02 1.684718 1.659362 -1.288856 2.282716 0.993113 3.703346 10.933082 0.442525 1.418988 -0.679044 0.017667 0.016986 -0.013021 0.027753 0.010973 -0.005660 0.001385 -0.001995 -0.009708 -0.012366 -0.000783 0.013149 1.697524 1.768035 0.297338 -0.083345 1.736815 0.005570 1.587721 0.000002 27 H 2.616835 5.011530 22.167550 0.154464 1.020805 0.78404888E+01 0.76276300E+02 1.666387 1.629669 -0.816241 2.506654 0.999039 3.268223 8.988575 0.495647 1.270243 -0.713125 0.006727 -0.021506 0.014643 0.026873 0.000322 0.000562 -0.007997 -0.009484 0.007537 -0.006306 -0.004706 0.011012 1.679903 1.522825 -0.181548 0.254725 1.640715 -0.193921 1.876169 0.000004 28 H 3.755028 5.809447 18.828200 0.117676 1.038432 0.76367176E+01 0.74491666E+02 1.719437 1.635754 -1.122100 2.343382 0.997012 3.594288 10.201864 0.477909 1.313894 -0.700622 -0.002563 0.032581 -0.004019 0.032928 0.001079 -0.009091 -0.002640 -0.012857 -0.010495 -0.013249 0.003518 0.009730 1.755156 1.566518 -0.169377 -0.060534 2.256639 -0.146093 1.442310 -0.000000 29 H 5.525774 4.698501 17.857650 0.094859 1.027993 0.70994246E+01 0.67596286E+02 1.667643 1.542896 -0.929182 2.421136 0.998178 3.526718 9.699694 0.511593 1.257424 -0.712581 0.017833 0.017523 -0.023013 0.033980 -0.004516 -0.009966 -0.006555 -0.006685 -0.014529 -0.015940 0.007031 0.008909 1.728566 1.901083 0.279067 -0.467825 1.608467 -0.291098 1.676148 -0.000002 30 H 6.037457 2.497070 18.492150 0.108328 0.980604 0.66400135E+01 0.62515689E+02 1.656123 1.523661 -0.801983 2.494370 0.999367 3.468919 9.658922 0.496189 1.311110 -0.701311 0.035268 -0.016092 -0.005879 0.039209 -0.005964 -0.010104 -0.007391 -0.001046 -0.042085 -0.021086 0.007953 0.013133 1.732977 2.260067 -0.374798 -0.258281 1.568350 0.129998 1.370514 -0.000001 31 H 4.375494 1.244954 19.530850 0.104907 1.084655 0.75943909E+01 0.73106415E+02 1.699407 1.577110 -0.788074 2.498598 0.999628 3.380386 9.170447 0.518061 1.228181 -0.721014 0.003615 -0.036464 0.003290 0.036790 -0.005381 -0.010348 -0.005219 -0.006867 -0.048340 -0.021827 0.007379 0.014448 1.764036 1.458308 -0.118918 -0.018758 2.444028 -0.109400 1.389772 -0.000001 32 H 2.470784 2.317027 20.320450 0.112834 1.092030 0.80787078E+01 0.78852541E+02 1.697765 1.621545 -0.867821 2.460756 0.999287 3.383353 9.193638 0.514144 1.220527 -0.723308 -0.024187 -0.020492 0.014774 0.034974 0.000630 -0.014780 -0.003616 -0.004493 -0.026423 -0.019353 0.005902 0.013450 1.720848 1.813459 0.279400 -0.244571 1.832604 -0.174166 1.516480 -0.000001 33 H 1.095888 9.381658 1.372400 0.201346 0.917361 0.66068304E+01 0.62118584E+02 1.598194 1.530950 -1.089262 2.394960 0.999250 3.183664 8.855437 0.489686 1.330332 -0.698841 -0.013391 0.003720 -0.004660 0.014658 0.004219 0.003290 -0.004974 -0.004712 -0.005016 -0.008511 0.001668 0.006842 1.623137 1.903917 -0.089520 0.392777 1.318678 -0.025330 1.646816 0.000003 34 H 1.662970 8.587833 2.601450 0.200657 0.888117 0.66016965E+01 0.62000984E+02 1.554651 1.523560 -1.103614 2.382148 0.999433 3.191632 8.845924 0.494616 1.318545 -0.701044 -0.006691 -0.004549 0.011321 0.013915 0.006817 0.005699 -0.002025 -0.001880 0.002902 -0.010261 0.002749 0.007512 1.554599 1.386286 0.051584 -0.049554 1.539300 -0.308107 1.738209 -0.000002 35 H 2.280414 9.974980 2.211350 0.205771 0.908678 0.65882785E+01 0.61497376E+02 1.547450 1.497477 -1.123830 2.379692 0.999259 3.088890 8.379954 0.514093 1.276378 -0.710742 0.003812 0.010574 0.006198 0.012836 0.002450 0.006771 -0.006295 -0.003054 0.006228 -0.010526 0.001528 0.008998 1.558567 1.527822 0.276650 0.139494 1.738817 0.237334 1.409061 0.000002 36 H 2.787061 8.884494 21.718700 0.203886 0.842598 0.59271519E+01 0.54673727E+02 1.546189 1.476620 -1.290355 2.302484 0.997073 3.304778 9.347177 0.481339 1.379503 -0.686984 -0.009073 -0.000777 -0.010019 0.013539 -0.002065 0.000891 0.006790 -0.002576 -0.016606 -0.009336 0.001438 0.007898 1.580049 1.862272 0.104876 0.375846 1.339464 0.012496 1.538411 0.000002 37 H 3.822514 9.897235 22.317950 0.207611 0.893474 0.64747135E+01 0.59804975E+02 1.499215 1.461222 -0.991314 2.443388 0.999751 2.956453 7.819374 0.536224 1.236639 -0.720819 0.003898 0.011953 -0.002232 0.012769 -0.001909 0.002072 0.004225 0.006314 -0.022989 -0.009848 0.002268 0.007580 1.502296 1.308559 0.162060 0.072858 1.872125 0.053845 1.326205 0.000004 38 H 4.302972 8.496789 21.805650 0.209372 0.867556 0.64123075E+01 0.59848517E+02 1.538276 1.507945 -1.131049 2.377392 0.999186 3.150745 8.735389 0.493491 1.329806 -0.698821 0.010512 -0.003814 -0.009418 0.014620 0.000416 -0.000082 0.006505 0.001024 -0.017877 -0.009502 0.003455 0.006047 1.538377 1.735726 -0.258719 -0.120206 1.484631 0.118781 1.394775 0.000001 39 H 4.908329 6.269783 1.440550 0.200554 0.900653 0.65294381E+01 0.61524876E+02 1.603644 1.540832 -1.224381 2.330241 0.998639 3.298322 9.339420 0.476722 1.363535 -0.690996 0.014707 -0.002787 0.005817 0.016060 0.000432 -0.000952 0.005705 0.006405 0.017290 -0.008450 0.000319 0.008131 1.628399 2.082523 0.166418 0.241612 1.334853 0.027532 1.467820 0.000002 40 H 3.457889 5.883100 1.896450 0.202448 0.894572 0.64800046E+01 0.60189034E+02 1.527772 1.482262 -1.101951 2.388921 0.999372 3.064434 8.271731 0.518631 1.271470 -0.711989 -0.004550 -0.008668 0.009908 0.013929 0.005134 0.002384 0.004255 0.012101 0.007921 -0.010100 0.001115 0.008984 1.540535 1.501211 0.112048 -0.290788 1.302270 -0.151201 1.818123 0.000001 41 H 3.915181 5.616105 0.420650 0.197229 0.967454 0.70152667E+01 0.66369206E+02 1.594290 1.527248 -1.234269 2.319376 0.998455 3.190795 8.650775 0.519251 1.246827 -0.716532 0.000793 -0.011198 -0.006463 0.012954 0.004067 -0.002683 0.002007 0.012907 0.000607 -0.008568 0.000491 0.008077 1.622236 1.391774 0.088051 0.193603 1.453716 0.343300 2.021218 0.000004 42 H 3.210106 6.408907 4.500250 0.201840 0.910091 0.68245919E+01 0.64873464E+02 1.606641 1.570071 -1.136761 2.372528 0.999005 3.256004 9.191848 0.475688 1.354545 -0.693711 -0.008832 -0.007833 -0.005277 0.012931 0.001826 -0.003395 -0.000380 -0.006837 0.008001 -0.006364 0.001898 0.004466 1.613673 1.373919 0.184051 0.034507 1.972916 0.163655 1.494185 -0.000000 43 H 3.008656 7.546450 5.560100 0.198499 0.887117 0.66096169E+01 0.63206222E+02 1.650487 1.598011 -1.481700 2.204475 0.996157 3.615382 10.714956 0.442087 1.448820 -0.672675 -0.012635 0.006152 0.004129 0.014647 0.000957 -0.001692 -0.001482 -0.014809 -0.008468 -0.006732 -0.002360 0.009092 1.667861 1.580456 -0.091278 -0.402660 1.467442 0.148637 1.955685 -0.000002 44 H 3.566672 7.891191 4.136000 0.209124 0.816833 0.58320868E+01 0.54164988E+02 1.584450 1.520250 -1.309640 2.303595 0.995892 3.413695 10.038151 0.443786 1.486063 -0.667038 -0.004504 0.012252 -0.009756 0.016297 -0.001685 -0.003947 0.001362 -0.014159 -0.000572 -0.008854 0.001018 0.007836 1.614251 1.336669 0.079146 -0.059614 1.679110 -0.408825 1.826976 -0.000001 45 H 5.456273 7.863570 7.997050 0.195437 0.967485 0.71561360E+01 0.68471411E+02 1.638466 1.578922 -1.169801 2.348919 0.999046 3.255702 9.062261 0.490006 1.306394 -0.703750 -0.006223 0.002651 0.012004 0.013778 -0.002384 -0.004281 -0.005317 -0.005917 -0.016669 -0.010060 0.002153 0.007908 1.658142 1.996343 0.012124 -0.363759 1.447250 -0.017985 1.530831 -0.000001 46 H 6.850307 7.178180 7.787900 0.203589 0.912142 0.66098806E+01 0.62157749E+02 1.590929 1.530046 -1.153128 2.367069 0.998929 3.195542 8.890775 0.490408 1.328149 -0.699090 0.008516 -0.006501 0.009797 0.014517 0.002062 -0.005680 -0.003872 -0.003843 -0.010907 -0.008156 0.000177 0.007979 1.615698 1.774579 -0.344897 0.145171 1.699652 -0.204739 1.372863 -0.000001 47 H 6.598495 8.623637 7.238000 0.199174 0.933300 0.68039123E+01 0.64830916E+02 1.647966 1.577325 -1.263107 2.311671 0.998195 3.352685 9.573658 0.468778 1.371245 -0.689423 0.006509 0.013947 0.001044 0.015426 -0.001511 -0.004970 -0.002534 0.004234 -0.018641 -0.008923 0.001792 0.007132 1.679872 1.545615 0.257909 -0.099063 2.081239 -0.224734 1.412763 -0.000001 48 H 6.967148 5.752160 3.802300 0.198950 0.837344 0.58697558E+01 0.53869976E+02 1.527629 1.458917 -1.147703 2.359246 0.999100 3.256771 9.108945 0.490803 1.359791 -0.691287 0.004128 0.001287 -0.010002 0.010897 0.005363 0.004659 0.000172 0.002250 -0.000466 -0.006820 -0.000701 0.007521 1.563940 1.299562 0.039344 -0.146083 1.449861 -0.300803 1.942397 0.000001 49 H 7.578549 5.473912 5.219350 0.198140 0.793555 0.55668722E+01 0.50662086E+02 1.504297 1.445548 -1.039199 2.416441 0.999358 3.256453 9.214014 0.478134 1.407619 -0.682037 0.011128 -0.002877 0.005430 0.012712 0.007720 0.001004 -0.006005 -0.000266 0.007676 -0.010906 0.001935 0.008972 1.531705 1.811284 0.012117 0.351723 1.309091 0.010105 1.474741 -0.000001 50 H 6.331574 4.658605 4.728200 0.199618 0.854774 0.60802220E+01 0.56872108E+02 1.606388 1.530029 -1.328827 2.279617 0.996647 3.478229 10.153844 0.453539 1.443814 -0.674094 -0.004450 -0.012025 0.000936 0.012856 0.003648 0.006529 -0.002190 0.003453 0.016338 -0.009018 -0.000488 0.009505 1.649230 1.584352 0.348915 -0.079836 2.017569 -0.087718 1.345769 -0.000002 51 H 6.862394 1.294057 7.249750 0.201840 0.910091 0.68245915E+01 0.64873461E+02 1.606641 1.570072 -1.136761 2.372528 0.999005 3.256004 9.191849 0.475688 1.354545 -0.693711 0.008832 -0.007833 0.005277 0.012931 -0.001826 -0.003395 0.000380 -0.006837 0.008001 -0.006364 0.001898 0.004466 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8.622060 6.373103 1.261950 -0.868579 33.496641 0.64977804E+03 0.16733032E+05 8.460281 8.011616 0.481106 2.046824 0.998159 37.718953 110.064312 0.642081 0.370430 -1.106123 0.002256 -0.014196 0.020860 0.025333 -0.004902 0.001457 0.011094 0.008652 -0.014333 -0.015403 0.005033 0.010370 8.619609 8.691124 -0.481217 -1.204450 7.989882 -0.401708 9.177820 0.000005 168 C 9.024960 9.135122 22.332050 -0.856194 33.577904 0.65757679E+03 0.16973022E+05 8.436927 8.035786 0.622606 2.079564 0.998181 38.240137 111.468775 0.644395 0.368249 -1.108503 0.009922 0.034996 -0.013502 0.038801 -0.011179 -0.012017 0.010684 0.031053 0.008599 -0.022649 -0.004361 0.027010 8.536350 8.710848 -0.577863 -1.002009 7.329498 0.002666 9.568703 0.000008 169 O 5.370657 10.127403 5.064250 -0.557792 38.180439 0.56420045E+03 0.13663541E+05 8.911099 7.316843 0.496353 2.231604 0.994560 26.946024 70.012810 0.710773 0.355832 -1.146873 -0.004826 -0.007996 -0.018628 0.020839 -0.019342 0.001457 0.062164 0.117256 0.030696 -0.101087 0.040926 0.060161 10.064835 10.156435 -3.050554 -4.844906 9.659963 3.455197 10.378107 -0.000005 170 O 6.491726 8.386308 4.230000 -0.559934 37.439166 0.58609350E+03 0.14349953E+05 8.876158 7.493749 0.304397 2.165492 0.995154 27.249841 71.523715 0.696242 0.359304 -1.142459 -0.017459 0.024560 0.000292 0.030135 0.006529 0.019378 -0.030386 -0.102816 -0.115074 -0.060820 -0.017688 0.078508 9.954049 6.459269 0.565703 -0.966376 15.884772 -2.103118 7.518107 0.000000 171 O 4.946605 9.257879 1.628550 -0.528588 31.297005 0.48169307E+03 0.11233971E+05 7.829694 6.755473 0.425501 2.216214 0.996192 26.298430 67.458773 0.739215 0.355281 -1.145209 0.020505 -0.005941 -0.006326 0.022266 0.012451 -0.004134 -0.028865 0.081789 -0.075087 -0.055980 -0.000246 0.056226 8.538221 13.316263 0.441074 0.532883 5.389055 1.171762 6.909346 0.000001 172 O 6.398052 8.226725 0.272600 -0.585877 37.346250 0.57285131E+03 0.13914219E+05 8.764526 7.353643 0.524965 2.231219 0.994993 27.376396 71.041208 0.712352 0.353993 -1.149326 0.000713 0.014281 -0.002743 0.014559 -0.038703 -0.033010 0.016233 -0.106338 0.118319 -0.091016 0.020375 0.070642 9.747838 8.820071 -1.740095 -2.368799 8.387228 4.556889 12.036216 0.000006 173 O 4.701843 5.012553 6.685750 -0.557792 38.180431 0.56420023E+03 0.13663534E+05 8.911097 7.316841 0.496353 2.231604 0.994560 26.946023 70.012806 0.710773 0.355832 -1.146873 0.004826 -0.007996 0.018628 0.020839 0.019342 0.001457 -0.062164 0.117256 0.030695 -0.101087 0.040926 0.060161 10.064834 10.156436 3.050550 -4.844909 9.659956 -3.455193 10.378109 -0.000005 174 O 3.580774 3.271458 7.520000 -0.559934 37.439181 0.58609394E+03 0.14349966E+05 8.876161 7.493752 0.304397 2.165492 0.995154 27.249841 71.523717 0.696241 0.359304 -1.142459 0.017459 0.024560 -0.000292 0.030135 -0.006529 0.019378 0.030386 -0.102816 -0.115074 -0.060820 -0.017688 0.078508 9.954053 6.459271 -0.565705 -0.966376 15.884777 2.103120 7.518110 0.000001 175 O 5.125895 4.143028 10.121450 -0.528588 31.297003 0.48169293E+03 0.11233966E+05 7.829694 6.755471 0.425501 2.216214 0.996192 26.298430 67.458770 0.739215 0.355281 -1.145209 -0.020505 -0.005941 0.006326 0.022266 -0.012451 -0.004134 0.028865 0.081789 -0.075087 -0.055980 -0.000246 0.056226 8.538221 13.316264 -0.441077 0.532883 5.389053 -1.171762 6.909345 0.000002 176 O 3.674448 3.111875 11.477400 -0.585877 37.346245 0.57285126E+03 0.13914218E+05 8.764526 7.353642 0.524965 2.231219 0.994993 27.376395 71.041204 0.712352 0.353993 -1.149326 -0.000713 0.014281 0.002743 0.014559 0.038703 -0.033010 -0.016233 -0.106338 0.118319 -0.091016 0.020374 0.070642 9.747837 8.820071 1.740095 -2.368800 8.387226 -4.556888 12.036215 0.000005 177 O 9.738093 0.102297 16.814250 -0.557792 38.180446 0.56420058E+03 0.13663545E+05 8.911100 7.316844 0.496353 2.231604 0.994560 26.946026 70.012820 0.710773 0.355832 -1.146873 0.004826 0.007997 -0.018628 0.020839 -0.019342 -0.001457 -0.062164 0.117256 0.030696 -0.101087 0.040926 0.060161 10.064837 10.156436 -3.050554 4.844908 9.659965 -3.455197 10.378110 -0.000005 178 O 8.617024 1.843392 15.980000 -0.559934 37.439169 0.58609349E+03 0.14349953E+05 8.876159 7.493749 0.304397 2.165492 0.995154 27.249840 71.523714 0.696241 0.359304 -1.142459 0.017459 -0.024560 0.000292 0.030135 0.006529 -0.019378 0.030386 -0.102816 -0.115074 -0.060820 -0.017688 0.078508 9.954050 6.459269 0.565703 0.966376 15.884775 2.103118 7.518107 0.000001 179 O 0.089645 0.971822 13.378550 -0.528588 31.297017 0.48169319E+03 0.11233974E+05 7.829696 6.755473 0.425501 2.216214 0.996192 26.298435 67.458791 0.739215 0.355281 -1.145209 -0.020505 0.005941 -0.006326 0.022266 0.012451 0.004134 0.028865 0.081790 -0.075087 -0.055980 -0.000246 0.056226 8.538224 13.316269 0.441078 -0.532884 5.389055 -1.171762 6.909347 0.000002 180 O 8.710698 2.002975 12.022600 -0.585877 37.346252 0.57285137E+03 0.13914221E+05 8.764527 7.353643 0.524965 2.231219 0.994993 27.376397 71.041213 0.712352 0.353993 -1.149326 -0.000713 -0.014281 -0.002743 0.014559 -0.038703 0.033010 -0.016233 -0.106338 0.118319 -0.091016 0.020375 0.070642 9.747839 8.820072 -1.740096 2.368801 8.387227 -4.556889 12.036217 0.000004 181 O 0.334407 5.217147 18.435750 -0.557792 38.180447 0.56420059E+03 0.13663545E+05 8.911100 7.316844 0.496353 2.231604 0.994560 26.946027 70.012821 0.710773 0.355832 -1.146873 -0.004826 0.007996 0.018629 0.020839 0.019342 -0.001457 0.062164 0.117256 0.030695 -0.101087 0.040926 0.060161 10.064837 10.156435 3.050554 4.844908 9.659965 3.455198 10.378110 -0.000006 182 O 1.455476 6.958242 19.270000 -0.559934 37.439169 0.58609351E+03 0.14349953E+05 8.876159 7.493749 0.304397 2.165492 0.995154 27.249841 71.523715 0.696242 0.359304 -1.142459 -0.017459 -0.024560 -0.000292 0.030135 -0.006529 -0.019378 -0.030386 -0.102816 -0.115074 -0.060820 -0.017688 0.078508 9.954050 6.459268 -0.565702 0.966376 15.884773 -2.103118 7.518107 0.000000 183 O 9.982855 6.086672 21.871450 -0.528588 31.297005 0.48169299E+03 0.11233968E+05 7.829694 6.755472 0.425501 2.216214 0.996192 26.298431 67.458775 0.739215 0.355281 -1.145209 0.020505 0.005941 0.006326 0.022266 -0.012451 0.004134 -0.028865 0.081789 -0.075087 -0.055980 -0.000246 0.056226 8.538221 13.316265 -0.441077 -0.532883 5.389053 1.171762 6.909345 0.000001 184 O 1.361802 7.117825 23.227400 -0.585877 37.346252 0.57285140E+03 0.13914222E+05 8.764527 7.353643 0.524965 2.231219 0.994993 27.376398 71.041215 0.712352 0.353993 -1.149326 0.000713 -0.014281 0.002743 0.014559 0.038703 0.033010 0.016233 -0.106338 0.118319 -0.091016 0.020375 0.070642 9.747838 8.820072 1.740096 2.368801 8.387227 4.556888 12.036217 0.000005 185 Sn 3.283736 8.187034 0.590555 1.266875 182.322243 0.56358777E+04 0.22999845E+06 20.999858 19.892529 0.746682 1.889962 0.999041 88.049420 249.336292 0.570024 0.263299 -1.304556 -0.006200 0.030796 -0.013912 0.034356 0.099078 0.077094 0.039985 0.120282 -0.141873 -0.092922 -0.080727 0.173650 22.264381 25.495380 1.829020 4.487441 17.066323 0.908677 24.231441 0.000013 186 Sn 5.512276 6.936453 5.531665 1.280837 188.019082 0.57595538E+04 0.23634634E+06 21.396323 20.100948 0.766445 1.896618 0.999386 87.895429 249.662814 0.567375 0.263073 -1.304718 0.017931 -0.021051 -0.032100 0.042369 0.059591 -0.042599 -0.108819 -0.122630 -0.034822 -0.088008 -0.079522 0.167530 23.000350 21.744329 2.419733 -1.536147 27.118289 -4.762482 20.138433 -0.000004 187 Sn 4.560224 1.821603 6.218335 1.280837 188.019096 0.57595539E+04 0.23634634E+06 21.396324 20.100948 0.766446 1.896618 0.999386 87.895431 249.662819 0.567375 0.263073 -1.304718 -0.017931 -0.021052 0.032100 0.042369 -0.059590 -0.042599 0.108819 -0.122630 -0.034822 -0.088008 -0.079522 0.167530 23.000351 21.744330 -2.419734 -1.536147 27.118291 4.762483 20.138434 -0.000006 188 Sn 6.788764 3.072184 11.159445 1.266875 182.322262 0.56358779E+04 0.22999846E+06 20.999859 19.892529 0.746682 1.889962 0.999041 88.049424 249.336302 0.570024 0.263299 -1.304557 0.006200 0.030795 0.013913 0.034356 -0.099078 0.077093 -0.039984 0.120282 -0.141874 -0.092922 -0.080728 0.173650 22.264383 25.495385 -1.829020 4.487444 17.066322 -0.908678 24.231441 0.000013 189 Sn 1.752514 2.042666 12.340555 1.266875 182.322267 0.56358782E+04 0.22999848E+06 20.999859 19.892530 0.746682 1.889962 0.999041 88.049426 249.336311 0.570024 0.263299 -1.304557 0.006200 -0.030796 -0.013913 0.034357 0.099078 -0.077093 -0.039985 0.120281 -0.141874 -0.092922 -0.080728 0.173650 22.264383 25.495386 1.829020 -4.487445 17.066322 -0.908678 24.231442 0.000014 190 Sn 9.596474 3.293247 17.281665 1.280837 188.019092 0.57595537E+04 0.23634633E+06 21.396324 20.100948 0.766446 1.896618 0.999386 87.895429 249.662813 0.567375 0.263073 -1.304718 -0.017931 0.021051 -0.032100 0.042368 0.059590 0.042599 0.108819 -0.122630 -0.034822 -0.088008 -0.079522 0.167530 23.000352 21.744328 2.419733 1.536147 27.118293 4.762483 20.138433 -0.000004 191 Sn 0.476026 8.408097 17.968335 1.280837 188.019088 0.57595537E+04 0.23634633E+06 21.396323 20.100947 0.766446 1.896618 0.999386 87.895429 249.662808 0.567375 0.263073 -1.304718 0.017931 0.021051 0.032100 0.042369 -0.059591 0.042599 -0.108819 -0.122630 -0.034823 -0.088008 -0.079522 0.167530 23.000350 21.744327 -2.419733 1.536147 27.118292 -4.762483 20.138433 -0.000005 192 Sn 8.319986 7.157516 22.909445 1.266875 182.322238 0.56358772E+04 0.22999842E+06 20.999857 19.892528 0.746682 1.889962 0.999041 88.049419 249.336280 0.570024 0.263299 -1.304557 -0.006200 -0.030795 0.013913 0.034356 -0.099078 -0.077093 0.039984 0.120282 -0.141874 -0.092922 -0.080728 0.173650 22.264380 25.495381 -1.829019 -4.487444 17.066320 0.908678 24.231439 0.000014 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000142 The total net atomic charge of the unit cell is -0.000002 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= 24280 The rms potential error without charges in kcal/mol is= 1.73955 The rms potential error with partial charges in kcal/mol is= 0.55410 The RRMSE value at monopole order= 0.31853 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.56279 The RRMSE value at monopole order with cloud penetration is= 0.32353 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.42628 The RRMSE value at dipole order= 0.24505 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.43285 The RRMSE value at dipole order with cloud penetration= 0.24883 ****************************************************** 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.