336 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 12.206900 0.000000 0.000000 }, { 0.000000 14.481100 0.000000 }, { 0.000000 0.000000 28.550000 }] Sm 4.734080 6.868386 20.206262 2.151807 Sm 7.516277 7.139182 17.275034 2.151082 Sm 7.472820 7.612714 5.931262 2.151807 Sm 4.690623 7.341918 3.000034 2.151082 Sm 1.369370 14.108936 20.206262 2.151807 Sm 10.794073 14.379732 17.275034 2.151082 Sm 10.837530 0.372164 5.931262 2.151807 Sm 1.412827 0.101368 3.000034 2.151082 Zn 2.132423 4.011120 21.870727 1.005481 Zn 8.159824 2.740693 15.675663 1.012681 Zn 10.074477 10.469980 7.595727 1.005482 Zn 4.047076 11.740407 1.400663 1.012680 Zn 3.971027 11.251670 21.870727 1.005482 Zn 10.150526 9.981243 15.675663 1.012681 Zn 8.235873 3.229430 7.595727 1.005482 Zn 2.056374 4.499857 1.400663 1.012680 H 11.495238 4.368948 18.483270 0.126706 H 11.341431 6.601933 15.114370 0.129280 H 2.343725 6.914725 17.581090 0.129793 H 2.526828 10.708773 18.234885 0.132133 H 2.155739 12.504430 14.580485 0.133843 H 5.135443 9.852940 15.208585 0.139877 H 8.588775 10.562514 19.334060 0.120432 H 11.457396 11.231541 22.143380 0.145748 H 8.535064 8.472892 22.780045 0.122461 H 2.962615 5.567983 25.886285 0.129564 H 6.262140 6.704749 23.790715 0.147113 H 6.218195 6.988579 27.847670 0.141874 H 0.673821 9.622691 19.077110 0.134426 H 0.975331 7.160904 22.317535 0.135260 H 9.975479 6.908933 19.822265 0.133980 H 0.711662 10.112152 4.208270 0.126706 H 0.865469 7.879167 0.839370 0.129280 H 9.863175 7.566375 3.306090 0.129793 H 9.680072 3.772327 3.959885 0.132133 H 10.051161 1.976670 0.305485 0.133843 H 7.071457 4.628160 0.933585 0.139877 H 3.618125 3.918586 5.059060 0.120432 H 0.749504 3.249559 7.868380 0.145748 H 3.671836 6.008208 8.505045 0.122461 H 9.244285 8.913117 11.611285 0.129564 H 5.944760 7.776351 9.515715 0.147113 H 5.988705 7.492521 13.572670 0.141874 H 11.533079 4.858409 4.802110 0.134426 H 11.231569 7.320196 8.042535 0.135260 H 2.231421 7.572167 5.547265 0.133980 H 6.815112 11.609498 18.483270 0.126706 H 6.968919 13.842483 15.114370 0.129280 H 3.759725 14.155275 17.581090 0.129793 H 3.576622 3.468223 18.234885 0.132133 H 3.947711 5.263880 14.580485 0.133843 H 0.968007 2.612390 15.208585 0.139877 H 9.721575 3.321964 19.334060 0.120433 H 6.852954 3.990991 22.143380 0.145748 H 9.775286 1.232342 22.780045 0.122461 H 3.140835 12.808533 25.886285 0.129564 H 12.048210 13.945299 23.790715 0.147113 H 12.092155 14.229129 27.847670 0.141874 H 5.429629 2.382141 19.077110 0.134426 H 5.128119 14.401454 22.317535 0.135260 H 8.334871 14.149483 19.822265 0.133980 H 5.391788 2.871602 4.208270 0.126706 H 5.237981 0.638617 0.839370 0.129280 H 8.447175 0.325825 3.306090 0.129793 H 8.630278 11.012877 3.959885 0.132133 H 8.259189 9.217220 0.305485 0.133843 H 11.238893 11.868710 0.933585 0.139877 H 2.485325 11.159136 5.059060 0.120433 H 5.353946 10.490109 7.868380 0.145748 H 2.431614 13.248758 8.505045 0.122461 H 9.066065 1.672567 11.611285 0.129564 H 0.158690 0.535801 9.515715 0.147113 H 0.114745 0.251971 13.572670 0.141874 H 6.777271 12.098959 4.802110 0.134426 H 7.078781 0.079646 8.042535 0.135260 H 3.872029 0.331617 5.547265 0.133980 C 0.926504 5.604186 18.226320 -0.014742 C 11.877314 5.019149 17.903705 -0.126208 C 11.207155 5.395658 16.744575 0.008595 C 11.796748 6.332585 15.902350 -0.171911 C 0.825186 6.878522 16.190705 0.123935 C 1.502669 6.525184 17.372675 -0.152006 C 1.632063 5.247951 19.511070 0.643753 C 9.857072 4.832343 16.416250 0.642017 C 3.915974 10.064364 16.804530 -0.019712 C 2.816132 10.815934 17.338415 -0.145218 C 2.193580 11.715210 16.467640 0.000061 C 2.613497 11.907809 15.160050 -0.178099 C 3.707236 11.209820 14.737510 0.139578 C 4.367629 10.306199 15.536910 -0.164572 C 1.029042 12.604349 16.927295 0.640774 C 4.589794 8.952216 17.589655 0.670482 C 8.392244 9.367824 20.961410 0.005921 C 8.967189 10.364123 20.184850 -0.132381 C 10.065810 11.072249 20.601680 -0.019056 C 10.696906 10.750769 21.840750 -0.157672 C 10.154920 9.705233 22.585905 0.121029 C 8.959865 9.088338 22.194770 -0.162688 C 7.191085 8.613358 20.561710 0.650774 C 10.656624 12.242322 19.867945 0.648261 C 4.500684 6.254387 27.079675 -0.015744 C 3.851277 5.903944 25.869155 -0.121988 C 4.508008 6.048755 24.661490 -0.017514 C 5.801940 6.591797 24.612955 -0.147473 C 6.384209 6.959617 25.832040 0.129286 C 5.767760 6.767018 27.042560 -0.149497 C 3.841511 6.073373 28.427235 0.657930 C 3.875691 5.669351 23.331060 0.651518 C 11.387817 8.271604 19.248410 -0.006952 C 0.339352 8.901532 19.596720 -0.123347 C 1.032704 8.459859 20.741575 0.006486 C 0.505366 7.470799 21.552395 -0.186597 C 11.487914 6.952376 21.212650 0.131298 C 10.805548 7.310059 20.050665 -0.159157 C 10.696906 8.655353 17.989355 0.632653 C 2.341283 9.105716 21.169825 0.646165 C 11.280396 8.876914 3.951320 -0.014742 C 0.329586 9.461951 3.628705 -0.126208 C 0.999745 9.085442 2.469575 0.008595 C 0.410152 8.148515 1.627350 -0.171911 C 11.381714 7.602577 1.915705 0.123935 C 10.704231 7.955916 3.097675 -0.152006 C 10.574837 9.233149 5.236070 0.643753 C 2.349828 9.648757 2.141250 0.642017 C 8.290926 4.416735 2.529530 -0.019712 C 9.390768 3.665166 3.063415 -0.145218 C 10.013320 2.765890 2.192640 0.000061 C 9.593403 2.573291 0.885050 -0.178099 C 8.499664 3.271280 0.462510 0.139578 C 7.839271 4.174901 1.261910 -0.164572 C 11.177858 1.876751 2.652295 0.640774 C 7.617106 5.528884 3.314655 0.670482 C 3.814656 5.113276 6.686410 0.005921 C 3.239711 4.116977 5.909850 -0.132381 C 2.141090 3.408851 6.326680 -0.019056 C 1.509994 3.730331 7.565750 -0.157672 C 2.051980 4.775867 8.310905 0.121028 C 3.247035 5.392762 7.919770 -0.162688 C 5.015815 5.867742 6.286710 0.650774 C 1.550276 2.238778 5.592945 0.648261 C 7.706216 8.226713 12.804675 -0.015744 C 8.355623 8.577156 11.594155 -0.121988 C 7.698892 8.432345 10.386490 -0.017514 C 6.404960 7.889303 10.337955 -0.147473 C 5.822691 7.521483 11.557040 0.129286 C 6.439140 7.714082 12.767560 -0.149497 C 8.365389 8.407727 14.152235 0.657930 C 8.331209 8.811749 9.056060 0.651518 C 0.819083 6.209496 4.973410 -0.006952 C 11.867548 5.579568 5.321720 -0.123347 C 11.174196 6.021241 6.466575 0.006486 C 11.701534 7.010301 7.277395 -0.186597 C 0.718986 7.528724 6.937650 0.131298 C 1.401352 7.171041 5.775665 -0.159157 C 1.509994 5.825747 3.714355 0.632653 C 9.865617 5.375384 6.894825 0.646165 C 5.176946 12.844736 18.226320 -0.014742 C 6.433036 12.259699 17.903705 -0.126208 C 7.103195 12.636208 16.744575 0.008595 C 6.513602 13.573135 15.902350 -0.171911 C 5.278264 14.119072 16.190705 0.123936 C 4.600781 13.765734 17.372675 -0.152006 C 4.471387 12.488501 19.511070 0.643753 C 8.453278 12.072893 16.416250 0.642017 C 2.187476 2.823814 16.804530 -0.019712 C 3.287318 3.575384 17.338415 -0.145218 C 3.909870 4.474660 16.467640 0.000061 C 3.489953 4.667259 15.160050 -0.178099 C 2.396214 3.969270 14.737510 0.139578 C 1.735821 3.065649 15.536910 -0.164572 C 5.074408 5.363799 16.927295 0.640774 C 1.513656 1.711666 17.589655 0.670482 C 9.918106 2.127274 20.961410 0.005921 C 9.343161 3.123573 20.184850 -0.132381 C 8.244540 3.831699 20.601680 -0.019056 C 7.613444 3.510219 21.840750 -0.157672 C 8.155430 2.464683 22.585905 0.121028 C 9.350485 1.847788 22.194770 -0.162688 C 11.119265 1.372808 20.561710 0.650774 C 7.653726 5.001772 19.867945 0.648261 C 1.602766 13.494937 27.079675 -0.015744 C 2.252173 13.144494 25.869155 -0.121988 C 1.595442 13.289305 24.661490 -0.017514 C 0.301510 13.832347 24.612955 -0.147473 C 11.926141 14.200167 25.832040 0.129286 C 0.335690 14.007568 27.042560 -0.149496 C 2.261939 13.313923 28.427235 0.657930 C 2.227759 12.909901 23.331060 0.651518 C 6.922533 1.031054 19.248410 -0.006952 C 5.764098 1.660982 19.596720 -0.123347 C 5.070746 1.219309 20.741575 0.006486 C 5.598084 0.230249 21.552395 -0.186597 C 6.822436 14.192926 21.212650 0.131298 C 7.504802 0.069509 20.050665 -0.159157 C 7.613444 1.414803 17.989355 0.632653 C 3.762167 1.865166 21.169825 0.646165 C 7.029954 1.636364 3.951320 -0.014742 C 5.773864 2.221401 3.628705 -0.126208 C 5.103705 1.844892 2.469575 0.008595 C 5.693298 0.907965 1.627350 -0.171911 C 6.928636 0.362028 1.915705 0.123935 C 7.606119 0.715366 3.097675 -0.152006 C 7.735513 1.992599 5.236070 0.643753 C 3.753622 2.408207 2.141250 0.642017 C 10.019424 11.657286 2.529530 -0.019712 C 8.919582 10.905716 3.063415 -0.145218 C 8.297030 10.006440 2.192640 0.000061 C 8.716947 9.813841 0.885050 -0.178099 C 9.810686 10.511830 0.462510 0.139578 C 10.471079 11.415451 1.261910 -0.164572 C 7.132492 9.117301 2.652295 0.640774 C 10.693244 12.769434 3.314655 0.670482 C 2.288794 12.353826 6.686410 0.005921 C 2.863739 11.357527 5.909850 -0.132381 C 3.962360 10.649401 6.326680 -0.019056 C 4.593456 10.970881 7.565750 -0.157672 C 4.051470 12.016417 8.310905 0.121028 C 2.856415 12.633312 7.919770 -0.162688 C 1.087635 13.108292 6.286710 0.650774 C 4.553174 9.479328 5.592945 0.648261 C 10.604134 0.986163 12.804675 -0.015744 C 9.954727 1.336606 11.594155 -0.121988 C 10.611458 1.191795 10.386490 -0.017514 C 11.905390 0.648753 10.337955 -0.147473 C 0.280759 0.280933 11.557040 0.129286 C 11.871210 0.473532 12.767560 -0.149496 C 9.944961 1.167177 14.152235 0.657930 C 9.979141 1.571199 9.056060 0.651518 C 5.284367 13.450046 4.973410 -0.006952 C 6.442802 12.820118 5.321720 -0.123347 C 7.136154 13.261791 6.466575 0.006486 C 6.608816 14.250851 7.277395 -0.186597 C 5.384464 0.288174 6.937650 0.131298 C 4.702098 14.411591 5.775665 -0.159157 C 4.593456 13.066297 3.714355 0.632653 C 8.444733 12.615934 6.894825 0.646165 Br 1.619611 8.072779 14.980470 -0.039177 Br 4.321243 11.441807 12.944855 -0.113937 Br 11.066409 9.170881 24.151872 -0.035121 Br 8.172520 7.623141 25.773798 -0.104961 Br 10.695442 5.664862 22.379774 -0.057945 Br 10.587289 6.408321 0.705470 -0.039176 Br 7.885657 3.039293 27.219855 -0.113936 Br 1.140491 5.310219 9.876872 -0.035121 Br 4.034380 6.857959 11.498798 -0.104960 Br 1.511458 8.816238 8.104774 -0.057945 Br 4.483839 0.832229 14.980470 -0.039177 Br 1.782207 4.201257 12.944855 -0.113935 Br 7.243941 1.930331 24.151872 -0.035120 Br 10.137830 0.382591 25.773798 -0.104960 Br 7.614908 12.905412 22.379774 -0.057945 Br 7.723061 13.648871 0.705470 -0.039176 Br 10.424693 10.279843 27.219855 -0.113934 Br 4.962959 12.550769 9.876872 -0.035120 Br 2.069070 14.098509 11.498798 -0.104960 Br 4.591992 1.575688 8.104774 -0.057944 O 2.705049 5.815610 19.773730 -0.694306 O 1.052235 4.428320 20.281920 -0.542553 O 9.798479 3.556558 16.376280 -0.543179 O 8.931789 5.612874 16.085070 -0.658678 O 4.077105 8.617703 18.703105 -0.685544 O 5.582215 8.484476 17.084320 -0.651186 O 0.976552 13.005476 18.137815 -0.743220 O 0.156248 12.911349 16.082215 -0.631507 O 6.342705 8.296222 21.443905 -0.632249 O 7.048264 8.239746 19.362610 -0.744131 O 10.128065 12.630415 18.788755 -0.655378 O 11.689327 12.789708 20.421815 -0.682011 O 4.479932 6.376028 0.873630 -0.635292 O 2.668428 5.554950 28.415815 -0.585731 O 2.700166 5.119069 23.393870 -0.589563 O 4.499463 5.864845 22.314680 -0.625492 O 9.567768 8.138378 17.720985 -0.701560 O 11.266969 9.516979 17.215650 -0.544987 O 2.369359 10.340954 21.181245 -0.531006 O 3.320277 8.380213 21.458180 -0.672812 O 9.501851 8.665490 5.498730 -0.694306 O 11.154665 10.052780 6.006920 -0.542553 O 2.408421 10.924542 2.101280 -0.543179 O 3.275111 8.868226 1.810070 -0.658678 O 8.129795 5.863397 4.428105 -0.685544 O 6.624685 5.996624 2.809320 -0.651186 O 11.230348 1.475624 3.862815 -0.743220 O 12.050652 1.569751 1.807215 -0.631507 O 5.864195 6.184878 7.168905 -0.632249 O 5.158636 6.241354 5.087610 -0.744131 O 2.078835 1.850685 4.513755 -0.655378 O 0.517573 1.691392 6.146815 -0.682011 O 7.726968 8.105072 15.148630 -0.635292 O 9.538472 8.926150 14.140815 -0.585731 O 9.506734 9.362031 9.118870 -0.589563 O 7.707437 8.616254 8.039680 -0.625492 O 2.639132 6.342722 3.445985 -0.701560 O 0.939931 4.964121 2.940650 -0.544987 O 9.837541 4.140146 6.906245 -0.531006 O 8.886623 6.100887 7.183180 -0.672812 O 3.398401 13.056160 19.773730 -0.694306 O 5.051215 11.668870 20.281920 -0.542553 O 8.511871 10.797108 16.376280 -0.543179 O 9.378561 12.853424 16.085070 -0.658678 O 2.026345 1.377153 18.703105 -0.685544 O 0.521235 1.243926 17.084320 -0.651186 O 5.126898 5.764926 18.137815 -0.743220 O 5.947202 5.670799 16.082215 -0.631507 O 11.967645 1.055672 21.443905 -0.632249 O 11.262086 0.999196 19.362610 -0.744131 O 8.182285 5.389865 18.788755 -0.655378 O 6.621023 5.549158 20.421815 -0.682011 O 1.623518 13.616578 0.873630 -0.635292 O 3.435022 12.795500 28.415815 -0.585731 O 3.403284 12.359619 23.393870 -0.589563 O 1.603987 13.105395 22.314680 -0.625492 O 8.742582 0.897828 17.720985 -0.701560 O 7.043381 2.276429 17.215650 -0.544987 O 3.734091 3.100404 21.181245 -0.531006 O 2.783173 1.139663 21.458180 -0.672812 O 8.808499 1.424940 5.498730 -0.694306 O 7.155685 2.812230 6.006920 -0.542553 O 3.695029 3.683992 2.101280 -0.543179 O 2.828339 1.627676 1.810070 -0.658678 O 10.180555 13.103947 4.428105 -0.685544 O 11.685665 13.237174 2.809320 -0.651186 O 7.080002 8.716174 3.862815 -0.743220 O 6.259698 8.810301 1.807215 -0.631507 O 0.239255 13.425428 7.168905 -0.632249 O 0.944814 13.481904 5.087610 -0.744131 O 4.024615 9.091235 4.513755 -0.655378 O 5.585877 8.931942 6.146815 -0.682011 O 10.583382 0.864522 15.148630 -0.635292 O 8.771878 1.685600 14.140815 -0.585731 O 8.803616 2.121481 9.118870 -0.589563 O 10.602913 1.375704 8.039680 -0.625492 O 3.464318 13.583272 3.445985 -0.701560 O 5.163519 12.204671 2.940650 -0.544987 O 8.472809 11.380696 6.906245 -0.531006 O 9.423727 13.341437 7.183180 -0.672812 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 4.734080 6.868386 20.206262 2.151807 161.916383 0.35573703E+04 0.12470187E+06 18.824312 15.520709 2.451917 2.476691 0.999503 77.910630 181.209984 0.688077 0.253937 -1.366015 -0.014090 -0.037547 0.017846 0.043895 -0.026538 0.028556 0.029455 -0.103524 -0.014107 -0.074083 0.005946 0.068137 22.379730 27.544283 -1.141985 1.258047 21.506270 -0.090499 18.088637 -0.000008 2 Sm 7.516277 7.139182 17.275034 2.151082 160.725289 0.35425679E+04 0.12406315E+06 18.751822 15.507540 2.456815 2.476694 0.999479 77.992486 181.358424 0.687041 0.254565 -1.365065 0.023952 0.031188 -0.024219 0.046184 -0.025754 0.023895 0.025257 -0.105450 -0.012370 -0.069941 0.003410 0.066531 22.194136 27.065155 -1.045711 1.323741 21.551594 -0.394074 17.965660 -0.000007 3 Sm 7.472820 7.612714 5.931262 2.151807 161.916381 0.35573701E+04 0.12470186E+06 18.824312 15.520708 2.451917 2.476691 0.999503 77.910629 181.209982 0.688077 0.253937 -1.366015 0.014090 0.037547 0.017846 0.043895 -0.026538 -0.028556 -0.029455 -0.103524 -0.014107 -0.074083 0.005946 0.068137 22.379730 27.544281 -1.141985 -1.258046 21.506268 0.090499 18.088640 -0.000008 4 Sm 4.690623 7.341918 3.000034 2.151082 160.725284 0.35425679E+04 0.12406314E+06 18.751822 15.507540 2.456815 2.476694 0.999479 77.992486 181.358424 0.687041 0.254565 -1.365065 -0.023952 -0.031188 -0.024219 0.046184 -0.025754 -0.023895 -0.025257 -0.105450 -0.012370 -0.069941 0.003410 0.066531 22.194136 27.065154 -1.045710 -1.323741 21.551593 0.394074 17.965660 -0.000007 5 Sm 1.369370 14.108936 20.206262 2.151807 161.916379 0.35573702E+04 0.12470187E+06 18.824312 15.520708 2.451917 2.476691 0.999503 77.910629 181.209982 0.688077 0.253937 -1.366015 0.014090 -0.037547 0.017846 0.043895 0.026538 -0.028556 0.029455 -0.103524 -0.014106 -0.074083 0.005946 0.068137 22.379730 27.544283 1.141985 -1.258047 21.506270 -0.090499 18.088636 -0.000008 6 Sm 10.794073 14.379732 17.275034 2.151082 160.725284 0.35425678E+04 0.12406314E+06 18.751822 15.507540 2.456815 2.476694 0.999479 77.992486 181.358422 0.687041 0.254565 -1.365065 -0.023952 0.031188 -0.024219 0.046184 0.025754 -0.023895 0.025257 -0.105450 -0.012370 -0.069941 0.003410 0.066531 22.194136 27.065154 1.045711 -1.323741 21.551593 -0.394074 17.965660 -0.000007 7 Sm 10.837530 0.372164 5.931262 2.151807 161.916384 0.35573701E+04 0.12470186E+06 18.824312 15.520708 2.451917 2.476691 0.999503 77.910629 181.209981 0.688077 0.253937 -1.366015 -0.014090 0.037547 0.017846 0.043895 0.026538 0.028556 -0.029455 -0.103524 -0.014106 -0.074083 0.005946 0.068137 22.379730 27.544282 1.141985 1.258047 21.506269 0.090499 18.088640 -0.000008 8 Sm 1.412827 0.101368 3.000034 2.151082 160.725289 0.35425679E+04 0.12406315E+06 18.751822 15.507540 2.456815 2.476694 0.999479 77.992486 181.358424 0.687041 0.254565 -1.365065 0.023952 -0.031188 -0.024219 0.046184 0.025754 0.023895 -0.025257 -0.105450 -0.012370 -0.069941 0.003410 0.066531 22.194136 27.065155 1.045711 1.323741 21.551594 0.394074 17.965660 -0.000007 9 Zn 2.132423 4.011120 21.870727 1.005481 73.119024 0.16122345E+04 0.49654600E+05 14.878964 13.605258 -0.028968 1.885661 0.997677 43.769618 119.318325 0.461911 0.430543 -1.117944 -0.057635 -0.055132 0.049961 0.094114 0.084024 -0.071817 -0.070127 0.040105 0.013890 -0.091519 -0.060409 0.151928 16.091987 14.400202 -2.739797 3.796106 17.146887 2.549955 16.728874 0.000001 10 Zn 8.159824 2.740693 15.675663 1.012681 71.461460 0.15760776E+04 0.48257735E+05 14.626314 13.433486 -0.020369 1.890926 0.997770 43.506123 118.182962 0.465892 0.429369 -1.118911 -0.063383 0.054672 -0.056044 0.100734 -0.084963 0.073095 -0.075732 0.046956 0.011831 -0.096355 -0.060894 0.157249 15.732710 14.770650 2.603978 -4.059498 15.762545 2.169033 16.664934 0.000003 11 Zn 10.074477 10.469980 7.595727 1.005482 73.119029 0.16122346E+04 0.49654605E+05 14.878965 13.605259 -0.028968 1.885661 0.997677 43.769619 119.318330 0.461911 0.430543 -1.117944 0.057635 0.055132 0.049961 0.094114 0.084024 0.071817 0.070127 0.040105 0.013890 -0.091519 -0.060409 0.151928 16.091988 14.400202 -2.739798 -3.796106 17.146888 -2.549955 16.728875 0.000001 12 Zn 4.047076 11.740407 1.400663 1.012680 71.461463 0.15760777E+04 0.48257738E+05 14.626315 13.433487 -0.020369 1.890926 0.997770 43.506123 118.182964 0.465892 0.429369 -1.118911 0.063383 -0.054672 -0.056044 0.100734 -0.084963 -0.073095 0.075732 0.046956 0.011830 -0.096355 -0.060894 0.157249 15.732710 14.770651 2.603978 4.059498 15.762546 -2.169034 16.664934 0.000003 13 Zn 3.971027 11.251670 21.870727 1.005482 73.119020 0.16122344E+04 0.49654596E+05 14.878963 13.605257 -0.028968 1.885661 0.997677 43.769618 119.318322 0.461911 0.430543 -1.117944 0.057635 -0.055132 0.049961 0.094114 -0.084024 0.071817 -0.070127 0.040105 0.013890 -0.091519 -0.060409 0.151928 16.091986 14.400201 2.739797 -3.796106 17.146885 2.549954 16.728873 0.000001 14 Zn 10.150526 9.981243 15.675663 1.012681 71.461454 0.15760774E+04 0.48257729E+05 14.626313 13.433485 -0.020369 1.890926 0.997770 43.506122 118.182956 0.465892 0.429369 -1.118911 0.063383 0.054672 -0.056044 0.100734 0.084963 -0.073095 -0.075732 0.046956 0.011830 -0.096355 -0.060894 0.157249 15.732708 14.770649 -2.603978 4.059497 15.762544 2.169033 16.664932 0.000003 15 Zn 8.235873 3.229430 7.595727 1.005482 73.119025 0.16122345E+04 0.49654600E+05 14.878964 13.605258 -0.028968 1.885661 0.997677 43.769618 119.318325 0.461911 0.430543 -1.117944 -0.057635 0.055132 0.049961 0.094114 -0.084024 -0.071817 0.070127 0.040105 0.013890 -0.091519 -0.060409 0.151928 16.091988 14.400201 2.739797 3.796106 17.146887 -2.549955 16.728874 0.000001 16 Zn 2.056374 4.499857 1.400663 1.012680 71.461464 0.15760777E+04 0.48257739E+05 14.626315 13.433486 -0.020369 1.890926 0.997770 43.506124 118.182966 0.465892 0.429369 -1.118911 -0.063383 -0.054672 -0.056044 0.100734 0.084963 0.073095 0.075732 0.046956 0.011830 -0.096355 -0.060894 0.157249 15.732710 14.770651 -2.603978 -4.059498 15.762546 -2.169033 16.664934 0.000003 17 H 11.495238 4.368948 18.483270 0.126706 0.862647 0.63208510E+01 0.59599634E+02 1.599430 1.551115 -1.101661 2.365475 0.995646 3.658479 10.664633 0.455087 1.427394 -0.677155 -0.014616 -0.031185 0.024274 0.042135 0.005575 -0.001613 -0.009245 -0.005433 -0.005648 -0.009433 -0.003185 0.012619 1.614541 1.604857 0.273090 -0.171116 1.702807 -0.280629 1.535959 -0.000003 18 H 11.341431 6.601933 15.114370 0.129280 1.246535 0.98617519E+01 0.10288361E+03 1.983081 1.892847 -1.298669 2.275415 0.993231 3.768053 11.180161 0.430929 1.362411 -0.692018 -0.022320 0.007468 -0.033399 0.040858 0.005108 0.013754 -0.002637 0.009215 0.022101 -0.014855 -0.003465 0.018320 1.996571 1.965532 -0.168929 0.448156 1.715878 -0.281664 2.308302 0.000002 19 H 2.343725 6.914725 17.581090 0.129793 0.921972 0.68480526E+01 0.66347556E+02 1.709385 1.642949 -1.524416 2.164995 0.991074 3.961462 11.981064 0.427697 1.478128 -0.666506 0.034420 0.015901 0.006485 0.038466 0.006029 -0.002786 -0.003570 0.010121 -0.017404 -0.008045 -0.003670 0.011715 1.748861 2.189826 0.350169 0.151981 1.648514 0.059698 1.408241 -0.000002 20 H 2.526828 10.708773 18.234885 0.132133 0.842832 0.62022910E+01 0.58452402E+02 1.599635 1.557086 -1.312935 2.274675 0.992751 3.712074 10.968745 0.443355 1.465899 -0.669823 -0.011620 -0.002620 0.039815 0.041559 -0.004990 -0.006028 -0.002868 0.006808 0.024844 -0.011703 0.000396 0.011307 1.607329 1.515747 0.053017 -0.241852 1.462777 -0.111389 1.843463 -0.000003 21 H 2.155739 12.504430 14.580485 0.133843 1.172325 0.88530826E+01 0.90638726E+02 1.948612 1.825422 -1.534220 2.165160 0.991075 3.916265 11.821885 0.423861 1.411443 -0.680357 -0.022152 0.021973 -0.023171 0.038864 -0.010425 0.005957 -0.001589 0.000014 0.005839 -0.012144 -0.000167 0.012311 1.987320 1.889532 -0.410265 0.294953 2.006822 -0.442792 2.065606 0.000002 22 H 5.135443 9.852940 15.208585 0.139877 0.942156 0.68223163E+01 0.65629001E+02 1.707896 1.620817 -1.286093 2.291524 0.993667 3.661385 10.813532 0.440935 1.444000 -0.674568 0.034544 -0.017992 -0.011819 0.040703 -0.005339 -0.008158 0.004222 0.009816 -0.011571 -0.008668 -0.005246 0.013914 1.742910 1.976830 -0.397480 -0.268023 1.659505 0.140247 1.592395 0.000001 23 H 8.588775 10.562514 19.334060 0.120432 0.877618 0.64895800E+01 0.61749056E+02 1.631543 1.581742 -1.268232 2.284801 0.992927 3.781425 11.163984 0.445253 1.445726 -0.673313 -0.014893 0.006545 -0.036549 0.040006 0.003553 0.007513 -0.004538 0.007930 0.014247 -0.011160 0.000205 0.010955 1.645724 1.601967 -0.084972 0.310168 1.517826 -0.183499 1.817380 -0.000003 24 H 11.457396 11.231541 22.143380 0.145748 0.927540 0.67234144E+01 0.64569771E+02 1.700774 1.617639 -1.344248 2.267518 0.992995 3.681042 10.933087 0.436981 1.459501 -0.671437 0.033217 0.024130 0.012693 0.042974 0.005764 0.007665 0.006707 0.007386 -0.009635 -0.009732 -0.004477 0.014209 1.736785 1.959053 0.398623 0.238431 1.713084 0.125855 1.538219 0.000001 25 H 8.535064 8.472892 22.780045 0.122461 1.152996 0.87816040E+01 0.90073448E+02 1.942982 1.827402 -1.614902 2.113225 0.990851 4.141357 12.672414 0.418753 1.426020 -0.675985 -0.022936 -0.021883 0.021098 0.038079 0.010845 -0.001964 -0.001325 -0.000628 -0.006041 -0.009873 -0.002360 0.012234 1.984430 1.872507 0.369183 -0.294012 1.991430 -0.470450 2.089354 0.000001 26 H 2.962615 5.567983 25.886285 0.129564 1.210436 0.93770781E+01 0.95188793E+02 1.832593 1.758400 -1.296628 2.271336 0.995177 3.523660 9.828236 0.487965 1.236515 -0.719527 -0.040985 -0.013948 -0.000382 0.043295 0.007719 -0.000384 -0.000424 0.020014 -0.025405 -0.008721 -0.008161 0.016882 1.822431 2.114121 0.250670 -0.021471 1.495402 0.013777 1.857769 0.000008 27 H 6.262140 6.704749 23.790715 0.147113 1.003765 0.69971669E+01 0.67762837E+02 1.785998 1.643702 -1.358425 2.263152 0.993269 3.655265 10.844492 0.436799 1.447955 -0.673862 0.020302 0.004740 -0.035989 0.041592 0.000512 -0.010727 0.001016 0.006047 0.009023 -0.008759 -0.004266 0.013025 1.879166 1.703271 0.113879 -0.416865 1.451905 -0.102932 2.482323 0.000002 28 H 6.218195 6.988579 27.847670 0.141874 1.001700 0.69912695E+01 0.67429941E+02 1.758661 1.624136 -1.170595 2.344777 0.995271 3.593325 10.505323 0.448838 1.414881 -0.680394 0.019235 0.009321 0.034774 0.040818 0.002834 0.010640 0.002415 0.004407 0.010307 -0.008851 -0.004630 0.013482 1.843772 1.671680 0.140715 0.380647 1.462673 0.188816 2.396962 0.000003 29 H 0.673821 9.622691 19.077110 0.134426 0.850182 0.61885657E+01 0.58134991E+02 1.595466 1.544523 -1.142976 2.353988 0.995215 3.624400 10.599349 0.451054 1.445540 -0.673970 0.011551 0.033459 -0.021139 0.041228 0.005836 -0.000137 -0.008793 -0.010549 -0.015238 -0.010502 -0.003458 0.013960 1.612791 1.573425 0.275017 -0.134754 1.773864 -0.281929 1.491084 -0.000002 30 H 0.975331 7.160904 22.317535 0.135260 1.155038 0.89316936E+01 0.91620665E+02 1.930451 1.835116 -1.533977 2.169910 0.990614 3.889629 11.742288 0.422301 1.413919 -0.680246 0.022927 -0.010472 0.031095 0.040028 0.006185 0.014087 -0.004870 0.009652 0.022007 -0.017251 -0.001418 0.018669 1.956462 1.951844 -0.217100 0.453044 1.722681 -0.298385 2.194863 0.000001 31 H 9.975479 6.908933 19.822265 0.133980 0.915812 0.67466677E+01 0.65185873E+02 1.708441 1.635966 -1.545699 2.157687 0.990969 3.957215 11.990118 0.426139 1.487615 -0.664789 -0.034017 -0.016242 -0.006729 0.038291 0.006727 -0.002962 -0.003572 0.008797 -0.016751 -0.007769 -0.004131 0.011900 1.752440 2.172645 0.373698 0.170910 1.671903 0.079561 1.412771 -0.000002 32 H 0.711662 10.112152 4.208270 0.126706 0.862646 0.63208498E+01 0.59599621E+02 1.599430 1.551115 -1.101661 2.365475 0.995646 3.658479 10.664633 0.455087 1.427394 -0.677155 0.014616 0.031185 0.024274 0.042135 0.005575 0.001613 0.009245 -0.005433 -0.005648 -0.009433 -0.003185 0.012619 1.614541 1.604857 0.273090 0.171116 1.702807 0.280629 1.535959 -0.000003 33 H 0.865469 7.879167 0.839370 0.129280 1.246534 0.98617480E+01 0.10288356E+03 1.983082 1.892847 -1.298668 2.275416 0.993231 3.768052 11.180160 0.430929 1.362412 -0.692018 0.022320 -0.007468 -0.033399 0.040858 0.005108 -0.013754 0.002637 0.009215 0.022101 -0.014855 -0.003465 0.018320 1.996571 1.965532 -0.168929 -0.448156 1.715878 0.281664 2.308302 0.000002 34 H 9.863175 7.566375 3.306090 0.129793 0.921972 0.68480569E+01 0.66347605E+02 1.709385 1.642949 -1.524416 2.164995 0.991074 3.961463 11.981066 0.427697 1.478128 -0.666506 -0.034420 -0.015901 0.006485 0.038466 0.006029 0.002786 0.003570 0.010121 -0.017404 -0.008045 -0.003670 0.011715 1.748861 2.189826 0.350169 -0.151981 1.648515 -0.059697 1.408241 -0.000002 35 H 9.680072 3.772327 3.959885 0.132133 0.842832 0.62022911E+01 0.58452403E+02 1.599635 1.557086 -1.312935 2.274675 0.992751 3.712074 10.968745 0.443355 1.465899 -0.669823 0.011620 0.002620 0.039815 0.041559 -0.004990 0.006028 0.002868 0.006808 0.024844 -0.011703 0.000396 0.011307 1.607329 1.515747 0.053017 0.241852 1.462777 0.111389 1.843463 -0.000003 36 H 10.051161 1.976670 0.305485 0.133843 1.172325 0.88530819E+01 0.90638715E+02 1.948612 1.825422 -1.534220 2.165160 0.991075 3.916265 11.821884 0.423861 1.411443 -0.680357 0.022152 -0.021973 -0.023171 0.038864 -0.010425 -0.005957 0.001589 0.000014 0.005839 -0.012144 -0.000167 0.012311 1.987320 1.889532 -0.410264 -0.294952 2.006822 0.442792 2.065605 0.000002 37 H 7.071457 4.628160 0.933585 0.139877 0.942156 0.68223147E+01 0.65628985E+02 1.707897 1.620817 -1.286093 2.291524 0.993667 3.661385 10.813534 0.440935 1.444001 -0.674568 -0.034544 0.017992 -0.011819 0.040703 -0.005339 0.008158 -0.004222 0.009816 -0.011571 -0.008668 -0.005246 0.013914 1.742910 1.976831 -0.397481 0.268023 1.659506 -0.140247 1.592395 0.000001 38 H 3.618125 3.918586 5.059060 0.120432 0.877618 0.64895800E+01 0.61749056E+02 1.631543 1.581742 -1.268233 2.284801 0.992927 3.781425 11.163984 0.445253 1.445726 -0.673313 0.014893 -0.006545 -0.036549 0.040006 0.003553 -0.007513 0.004538 0.007930 0.014247 -0.011160 0.000205 0.010955 1.645724 1.601967 -0.084972 -0.310168 1.517826 0.183499 1.817380 -0.000003 39 H 0.749504 3.249559 7.868380 0.145748 0.927540 0.67234127E+01 0.64569754E+02 1.700774 1.617639 -1.344248 2.267518 0.992995 3.681042 10.933089 0.436980 1.459502 -0.671437 -0.033217 -0.024130 0.012693 0.042974 0.005764 -0.007665 -0.006707 0.007386 -0.009635 -0.009732 -0.004477 0.014209 1.736785 1.959053 0.398623 -0.238431 1.713084 -0.125855 1.538219 0.000001 40 H 3.671836 6.008208 8.505045 0.122461 1.152996 0.87816040E+01 0.90073449E+02 1.942982 1.827402 -1.614902 2.113225 0.990851 4.141357 12.672414 0.418753 1.426020 -0.675985 0.022936 0.021883 0.021098 0.038079 0.010845 0.001964 0.001325 -0.000628 -0.006041 -0.009873 -0.002360 0.012234 1.984430 1.872507 0.369183 0.294012 1.991430 0.470450 2.089353 0.000001 41 H 9.244285 8.913117 11.611285 0.129564 1.210436 0.93770740E+01 0.95188746E+02 1.832593 1.758400 -1.296627 2.271336 0.995177 3.523659 9.828235 0.487965 1.236515 -0.719527 0.040985 0.013948 -0.000382 0.043295 0.007719 0.000384 0.000424 0.020014 -0.025405 -0.008721 -0.008161 0.016882 1.822431 2.114122 0.250670 0.021471 1.495402 -0.013777 1.857769 0.000008 42 H 5.944760 7.776351 9.515715 0.147113 1.003765 0.69971661E+01 0.67762830E+02 1.785999 1.643702 -1.358426 2.263152 0.993269 3.655265 10.844493 0.436799 1.447956 -0.673862 -0.020302 -0.004740 -0.035989 0.041592 0.000512 0.010727 -0.001016 0.006047 0.009023 -0.008759 -0.004266 0.013025 1.879166 1.703271 0.113879 0.416865 1.451905 0.102932 2.482323 0.000002 43 H 5.988705 7.492521 13.572670 0.141874 1.001700 0.69912700E+01 0.67429949E+02 1.758661 1.624136 -1.170595 2.344777 0.995271 3.593325 10.505324 0.448838 1.414881 -0.680394 -0.019235 -0.009321 0.034774 0.040818 0.002834 -0.010640 -0.002415 0.004407 0.010307 -0.008851 -0.004630 0.013482 1.843772 1.671680 0.140715 -0.380647 1.462674 -0.188816 2.396963 0.000003 44 H 11.533079 4.858409 4.802110 0.134426 0.850182 0.61885649E+01 0.58134983E+02 1.595466 1.544523 -1.142976 2.353988 0.995215 3.624400 10.599350 0.451054 1.445540 -0.673970 -0.011551 -0.033459 -0.021139 0.041228 0.005836 0.000137 0.008793 -0.010549 -0.015238 -0.010502 -0.003458 0.013960 1.612791 1.573425 0.275017 0.134754 1.773864 0.281929 1.491084 -0.000002 45 H 11.231569 7.320196 8.042535 0.135260 1.155037 0.89316883E+01 0.91620600E+02 1.930451 1.835116 -1.533976 2.169910 0.990614 3.889628 11.742286 0.422301 1.413920 -0.680246 -0.022927 0.010472 0.031095 0.040028 0.006185 -0.014087 0.004870 0.009652 0.022007 -0.017251 -0.001418 0.018669 1.956462 1.951843 -0.217100 -0.453044 1.722681 0.298385 2.194862 0.000001 46 H 2.231421 7.572167 5.547265 0.133980 0.915812 0.67466686E+01 0.65185883E+02 1.708441 1.635966 -1.545699 2.157687 0.990969 3.957215 11.990117 0.426139 1.487614 -0.664789 0.034017 0.016242 -0.006729 0.038291 0.006727 0.002962 0.003572 0.008797 -0.016751 -0.007769 -0.004131 0.011900 1.752440 2.172645 0.373698 -0.170910 1.671903 -0.079561 1.412771 -0.000002 47 H 6.815112 11.609498 18.483270 0.126706 0.862647 0.63208507E+01 0.59599630E+02 1.599430 1.551115 -1.101661 2.365475 0.995646 3.658479 10.664632 0.455087 1.427394 -0.677155 0.014616 -0.031185 0.024274 0.042135 -0.005575 0.001613 -0.009245 -0.005433 -0.005648 -0.009433 -0.003185 0.012619 1.614541 1.604857 -0.273090 0.171116 1.702807 -0.280629 1.535959 -0.000003 48 H 6.968919 13.842483 15.114370 0.129280 1.246535 0.98617519E+01 0.10288361E+03 1.983081 1.892847 -1.298669 2.275415 0.993231 3.768053 11.180161 0.430929 1.362411 -0.692018 0.022320 0.007468 -0.033399 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2.165160 0.991075 3.916264 11.821884 0.423861 1.411444 -0.680357 0.022152 0.021973 -0.023171 0.038864 0.010425 -0.005957 -0.001589 0.000014 0.005839 -0.012144 -0.000167 0.012311 1.987320 1.889532 0.410265 -0.294953 2.006822 -0.442792 2.065606 0.000002 52 H 0.968007 2.612390 15.208585 0.139877 0.942156 0.68223146E+01 0.65628985E+02 1.707897 1.620817 -1.286093 2.291524 0.993667 3.661385 10.813534 0.440935 1.444001 -0.674568 -0.034544 -0.017992 -0.011819 0.040703 0.005339 0.008158 0.004222 0.009816 -0.011571 -0.008668 -0.005246 0.013914 1.742910 1.976831 0.397481 0.268023 1.659505 0.140247 1.592395 0.000001 53 H 9.721575 3.321964 19.334060 0.120433 0.877618 0.64895760E+01 0.61749012E+02 1.631543 1.581742 -1.268232 2.284801 0.992927 3.781424 11.163982 0.445253 1.445726 -0.673313 0.014893 0.006545 -0.036549 0.040006 -0.003553 -0.007513 -0.004538 0.007930 0.014247 -0.011160 0.000205 0.010955 1.645724 1.601966 0.084972 -0.310168 1.517826 -0.183499 1.817379 -0.000003 54 H 6.852954 3.990991 22.143380 0.145748 0.927540 0.67234136E+01 0.64569763E+02 1.700774 1.617639 -1.344248 2.267518 0.992995 3.681042 10.933088 0.436981 1.459502 -0.671437 -0.033217 0.024130 0.012693 0.042974 -0.005764 -0.007665 0.006707 0.007386 -0.009635 -0.009732 -0.004477 0.014209 1.736785 1.959053 -0.398623 -0.238431 1.713084 0.125855 1.538219 0.000001 55 H 9.775286 1.232342 22.780045 0.122461 1.152997 0.87816093E+01 0.90073511E+02 1.942982 1.827402 -1.614902 2.113225 0.990851 4.141358 12.672415 0.418753 1.426020 -0.675986 0.022936 -0.021883 0.021098 0.038079 -0.010845 0.001964 -0.001325 -0.000628 -0.006041 -0.009873 -0.002360 0.012234 1.984430 1.872507 -0.369183 0.294012 1.991430 -0.470450 2.089354 0.000001 56 H 3.140835 12.808533 25.886285 0.129564 1.210436 0.93770740E+01 0.95188746E+02 1.832593 1.758400 -1.296627 2.271337 0.995177 3.523659 9.828235 0.487965 1.236515 -0.719527 0.040985 -0.013948 -0.000382 0.043295 -0.007719 0.000384 -0.000424 0.020014 -0.025405 -0.008721 -0.008161 0.016882 1.822431 2.114122 -0.250670 0.021471 1.495402 0.013777 1.857769 0.000008 57 H 12.048210 13.945299 23.790715 0.147113 1.003766 0.69971708E+01 0.67762881E+02 1.785999 1.643702 -1.358426 2.263152 0.993269 3.655266 10.844494 0.436799 1.447955 -0.673862 -0.020302 0.004740 -0.035989 0.041592 -0.000512 0.010727 0.001016 0.006047 0.009023 -0.008759 -0.004266 0.013025 1.879166 1.703271 -0.113879 0.416865 1.451905 -0.102932 2.482323 0.000002 58 H 12.092155 14.229129 27.847670 0.141874 1.001701 0.69912730E+01 0.67429985E+02 1.758661 1.624136 -1.170596 2.344777 0.995271 3.593326 10.505327 0.448838 1.414881 -0.680394 -0.019235 0.009321 0.034774 0.040818 -0.002834 -0.010640 0.002415 0.004407 0.010307 -0.008851 -0.004630 0.013482 1.843772 1.671680 -0.140715 -0.380647 1.462674 0.188816 2.396963 0.000003 59 H 5.429629 2.382141 19.077110 0.134426 0.850182 0.61885649E+01 0.58134983E+02 1.595466 1.544523 -1.142976 2.353988 0.995215 3.624400 10.599350 0.451054 1.445540 -0.673970 -0.011551 0.033459 -0.021139 0.041228 -0.005836 0.000137 -0.008793 -0.010549 -0.015238 -0.010502 -0.003458 0.013960 1.612791 1.573425 -0.275017 0.134754 1.773864 -0.281929 1.491084 -0.000002 60 H 5.128119 14.401454 22.317535 0.135260 1.155038 0.89316936E+01 0.91620665E+02 1.930451 1.835116 -1.533977 2.169910 0.990614 3.889629 11.742288 0.422301 1.413919 -0.680246 -0.022927 -0.010472 0.031095 0.040028 -0.006185 -0.014087 -0.004870 0.009652 0.022007 -0.017251 -0.001418 0.018669 1.956462 1.951844 0.217100 -0.453044 1.722681 -0.298385 2.194863 0.000002 61 H 8.334871 14.149483 19.822265 0.133980 0.915812 0.67466696E+01 0.65185893E+02 1.708441 1.635966 -1.545699 2.157687 0.990969 3.957215 11.990116 0.426139 1.487614 -0.664789 0.034017 -0.016242 -0.006729 0.038291 -0.006727 0.002962 -0.003572 0.008797 -0.016751 -0.007769 -0.004131 0.011900 1.752440 2.172645 -0.373698 -0.170910 1.671903 0.079561 1.412771 -0.000002 62 H 5.391788 2.871602 4.208270 0.126706 0.862647 0.63208507E+01 0.59599630E+02 1.599430 1.551115 -1.101661 2.365475 0.995646 3.658479 10.664632 0.455087 1.427394 -0.677155 -0.014616 0.031185 0.024274 0.042135 -0.005575 -0.001613 0.009245 -0.005433 -0.005648 -0.009433 -0.003185 0.012619 1.614541 1.604857 -0.273090 -0.171116 1.702807 0.280629 1.535959 -0.000003 63 H 5.237981 0.638617 0.839370 0.129280 1.246535 0.98617519E+01 0.10288361E+03 1.983081 1.892847 -1.298669 2.275415 0.993231 3.768053 11.180161 0.430929 1.362411 -0.692018 -0.022320 -0.007468 -0.033399 0.040858 -0.005108 0.013754 0.002636 0.009215 0.022101 -0.014855 -0.003465 0.018320 1.996571 1.965532 0.168929 0.448156 1.715878 0.281664 2.308302 0.000002 64 H 8.447175 0.325825 3.306090 0.129793 0.921973 0.68480579E+01 0.66347616E+02 1.709385 1.642949 -1.524416 2.164995 0.991074 3.961463 11.981065 0.427697 1.478128 -0.666506 0.034420 -0.015901 0.006485 0.038466 -0.006029 -0.002786 0.003570 0.010121 -0.017404 -0.008045 -0.003670 0.011715 1.748861 2.189826 -0.350169 0.151981 1.648515 -0.059698 1.408241 -0.000002 65 H 8.630278 11.012877 3.959885 0.132133 0.842832 0.62022910E+01 0.58452402E+02 1.599635 1.557086 -1.312935 2.274675 0.992751 3.712074 10.968745 0.443355 1.465899 -0.669823 -0.011620 0.002620 0.039815 0.041559 0.004990 -0.006028 0.002868 0.006808 0.024844 -0.011703 0.000396 0.011307 1.607329 1.515747 -0.053017 -0.241852 1.462777 0.111389 1.843463 -0.000003 66 H 8.259189 9.217220 0.305485 0.133843 1.172325 0.88530819E+01 0.90638719E+02 1.948612 1.825422 -1.534220 2.165160 0.991075 3.916265 11.821886 0.423861 1.411443 -0.680357 -0.022152 -0.021973 -0.023171 0.038864 0.010425 0.005957 0.001589 0.000014 0.005839 -0.012144 -0.000167 0.012311 1.987320 1.889533 0.410265 0.294953 2.006822 0.442792 2.065606 0.000002 67 H 11.238893 11.868710 0.933585 0.139877 0.942155 0.68223142E+01 0.65628983E+02 1.707897 1.620817 -1.286093 2.291524 0.993667 3.661385 10.813536 0.440935 1.444001 -0.674567 0.034544 0.017992 -0.011819 0.040703 0.005339 -0.008158 -0.004222 0.009816 -0.011571 -0.008668 -0.005246 0.013914 1.742911 1.976831 0.397481 -0.268023 1.659506 -0.140247 1.592395 0.000001 68 H 2.485325 11.159136 5.059060 0.120433 0.877618 0.64895821E+01 0.61749078E+02 1.631543 1.581742 -1.268232 2.284801 0.992927 3.781425 11.163982 0.445253 1.445725 -0.673313 -0.014893 -0.006545 -0.036549 0.040006 -0.003553 0.007513 0.004538 0.007930 0.014247 -0.011160 0.000205 0.010955 1.645724 1.601966 0.084972 0.310168 1.517826 0.183499 1.817379 -0.000003 69 H 5.353946 10.490109 7.868380 0.145748 0.927540 0.67234127E+01 0.64569755E+02 1.700774 1.617639 -1.344248 2.267518 0.992995 3.681042 10.933089 0.436980 1.459502 -0.671437 0.033217 -0.024130 0.012693 0.042974 -0.005764 0.007665 -0.006707 0.007386 -0.009635 -0.009732 -0.004477 0.014209 1.736785 1.959053 -0.398623 0.238431 1.713084 -0.125855 1.538219 0.000000 70 H 2.431614 13.248758 8.505045 0.122461 1.152996 0.87816084E+01 0.90073502E+02 1.942982 1.827402 -1.614902 2.113225 0.990851 4.141358 12.672416 0.418753 1.426020 -0.675986 -0.022936 0.021883 0.021098 0.038079 -0.010845 -0.001964 0.001325 -0.000628 -0.006041 -0.009873 -0.002360 0.012234 1.984430 1.872507 -0.369183 -0.294012 1.991430 0.470450 2.089354 0.000001 71 H 9.066065 1.672567 11.611285 0.129564 1.210436 0.93770783E+01 0.95188799E+02 1.832594 1.758401 -1.296628 2.271336 0.995177 3.523660 9.828238 0.487965 1.236515 -0.719527 -0.040985 0.013948 -0.000382 0.043295 -0.007719 -0.000384 0.000424 0.020014 -0.025404 -0.008721 -0.008161 0.016882 1.822431 2.114122 -0.250670 -0.021471 1.495402 -0.013777 1.857769 0.000008 72 H 0.158690 0.535801 9.515715 0.147113 1.003765 0.69971662E+01 0.67762830E+02 1.785999 1.643702 -1.358426 2.263152 0.993269 3.655265 10.844493 0.436799 1.447956 -0.673862 0.020302 -0.004740 -0.035989 0.041592 -0.000512 -0.010727 -0.001016 0.006047 0.009023 -0.008759 -0.004266 0.013025 1.879166 1.703271 -0.113879 -0.416865 1.451905 0.102932 2.482323 0.000002 73 H 0.114745 0.251971 13.572670 0.141874 1.001701 0.69912730E+01 0.67429985E+02 1.758661 1.624136 -1.170596 2.344777 0.995271 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9.027983 7.679610 0.411495 2.163848 0.996571 28.880919 77.039819 0.682906 0.361340 -1.137598 0.049631 -0.012818 0.033426 0.061195 0.042985 -0.053160 0.065259 -0.000972 -0.027194 -0.108942 0.044822 0.064120 9.994415 13.127183 -2.993478 -2.952443 8.046612 1.165783 8.809449 -0.000002 326 O 0.944814 13.481904 5.087610 -0.744131 48.058419 0.86734842E+03 0.23533668E+05 10.539015 9.228521 -0.063332 1.970102 0.997383 32.115571 90.120414 0.613067 0.368215 -1.130122 0.016437 -0.084740 0.063028 0.106881 0.082253 0.038143 0.027229 -0.086971 0.041209 -0.103146 -0.003337 0.106483 11.433676 10.286712 -1.557903 2.433326 10.276017 -3.682060 13.738299 -0.000008 327 O 4.024615 9.091235 4.513755 -0.655378 41.432489 0.72709684E+03 0.18826324E+05 9.482722 8.426147 0.074576 2.054610 0.993295 29.513778 80.193883 0.646005 0.366182 -1.134746 -0.019659 0.057780 0.047406 0.077281 0.069083 0.010456 -0.034217 0.023256 0.084362 -0.093130 0.029950 0.063179 10.026303 8.941638 0.861526 2.343668 9.966218 3.205420 11.171052 -0.000008 328 O 5.585877 8.931942 6.146815 -0.682011 49.644765 0.76298751E+03 0.20021033E+05 10.812975 8.650665 0.047256 2.031084 0.996267 30.289349 83.204752 0.634635 0.367801 -1.132023 -0.067458 0.046191 0.020860 0.084376 0.035934 -0.002467 -0.074948 0.040428 -0.022897 -0.092429 0.015240 0.077189 12.819186 17.237653 -6.702975 2.054100 13.133211 -0.741619 8.086695 -0.000005 329 O 10.583382 0.864522 15.148630 -0.635292 46.543518 0.68164673E+03 0.17421374E+05 10.372781 8.230009 -0.046583 2.017547 0.995144 29.259506 79.798405 0.643147 0.372625 -1.126281 0.015667 0.031105 -0.074886 0.082589 0.050832 0.042883 0.000265 -0.088738 -0.161411 -0.087722 -0.008971 0.096694 12.060346 8.996550 -0.798793 2.642949 7.952525 -2.437740 19.231963 0.000000 330 O 8.771878 1.685600 14.140815 -0.585731 32.823395 0.50604876E+03 0.11959449E+05 8.013030 6.852795 0.628253 2.249872 0.998015 27.531430 71.305545 0.744754 0.347996 -1.150096 0.026183 -0.034878 -0.017536 0.047006 -0.020462 -0.002884 0.023756 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88.764938 0.606616 0.373069 -1.125132 0.074784 -0.030758 0.042400 0.091304 0.022572 -0.022516 -0.052320 -0.013541 -0.133110 -0.072722 0.000170 0.072553 12.139817 17.852578 -3.805374 3.319255 10.057101 -0.931408 8.509772 -0.000007 334 O 5.163519 12.204671 2.940650 -0.544987 34.181525 0.59889283E+03 0.14763193E+05 8.262420 7.549923 0.271167 2.148273 0.993945 27.523568 72.816745 0.696158 0.356917 -1.142780 0.006396 0.004140 0.036419 0.037208 -0.005913 -0.023307 0.023562 -0.055417 0.010833 -0.042073 -0.003115 0.045188 8.527334 7.753753 -0.776936 0.165204 9.087131 3.011174 8.741118 -0.000006 335 O 8.472809 11.380696 6.906245 -0.531006 37.509038 0.54056607E+03 0.13015050E+05 8.911215 7.203116 0.328907 2.174298 0.995281 27.009049 71.093353 0.706782 0.359934 -1.138040 -0.012089 0.019347 -0.021141 0.031103 -0.014186 -0.024977 -0.005781 -0.064720 0.113277 -0.060874 0.016444 0.044430 10.273755 7.835835 -2.941228 0.541778 17.264173 -1.856556 5.721257 -0.000003 336 O 9.423727 13.341437 7.183180 -0.672812 42.842875 0.66595345E+03 0.16917835E+05 9.753396 8.067997 0.250515 2.093554 0.997034 29.971340 81.436225 0.657789 0.366538 -1.131172 -0.043994 -0.027023 0.051506 0.072928 0.055000 -0.014873 0.047372 0.053639 0.205533 -0.108572 0.024470 0.084102 11.017091 14.414908 5.253375 1.283414 11.911061 0.776476 6.725304 0.000000 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000223 The total net atomic charge of the unit cell is 0.000005 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= 67556 The rms potential error without charges in kcal/mol is= 3.35228 The rms potential error with partial charges in kcal/mol is= 1.13192 The RRMSE value at monopole order= 0.33766 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.11261 The RRMSE value at monopole order with cloud penetration is= 0.33190 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 1.33533 The RRMSE value at dipole order= 0.39834 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 1.31994 The RRMSE value at dipole order with cloud penetration= 0.39375 ****************************************************** 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.