472 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 10.022900 0.000000 0.000000 }, { 5.011433 36.893189 0.000000 }, { 5.011433 0.000003 36.893189 }] Zn 4.639794 5.838348 8.146385 1.029800 Zn 9.562928 36.820141 8.162987 1.061286 Zn 8.002363 33.731812 10.096559 1.079691 Zn 4.639790 12.608248 10.300209 1.030674 Zn 4.551486 18.519644 10.283608 1.061543 Zn 13.013820 21.607973 8.350035 1.079354 Zn 17.168401 28.746806 24.284942 1.029569 Zn 7.057202 28.730203 18.373546 1.060262 Zn 15.519539 26.796631 15.285217 1.080085 Zn 17.168399 26.592982 31.054842 1.029524 Zn 12.068662 26.609582 0.073049 1.060753 Zn 10.508094 28.543154 3.161377 1.079534 Zn 10.394526 26.592982 24.284942 1.030211 Zn 10.482830 26.609583 18.373546 1.061523 Zn 12.043396 28.543155 15.285217 1.079351 Zn 10.394522 28.746806 31.054842 1.029809 Zn 5.471388 28.730202 0.073049 1.061281 Zn 7.031953 26.796630 3.161377 1.079691 Zn 7.888817 5.838348 10.300209 1.029516 Zn 12.988554 36.820141 10.283608 1.060758 Zn 14.549122 33.731812 8.350035 1.079535 Zn 7.888815 12.608248 8.146385 1.030029 Zn 7.977114 18.519644 8.162987 1.060281 Zn 9.537677 21.607973 10.096559 1.080088 Zn 15.405972 31.054844 28.746804 1.029943 Zn 10.482838 0.073051 28.730202 1.061268 Zn 12.043403 3.161380 26.796630 1.079849 Zn 15.405976 24.284944 26.592980 1.030237 Zn 15.494280 18.373548 26.609581 1.061450 Zn 7.031946 15.285219 28.543154 1.079436 Zn 2.877365 8.146386 12.608247 1.029127 Zn 12.988564 8.162989 18.519643 1.060289 Zn 4.526227 10.096561 21.607972 1.080076 Zn 2.877367 10.300210 5.838347 1.030567 Zn 7.977104 10.283610 36.820140 1.060860 Zn 9.537672 8.350038 33.731812 1.079530 Zn 9.651240 10.300210 12.608247 1.030729 Zn 9.562936 10.283609 18.519643 1.061519 Zn 8.002370 8.350037 21.607972 1.079445 Zn 9.651244 8.146386 5.838347 1.029894 Zn 14.574378 8.162990 36.820140 1.061276 Zn 13.013813 10.096562 33.731812 1.079858 Zn 12.156949 31.054844 26.592980 1.030077 Zn 7.057212 0.073051 26.609581 1.060794 Zn 5.496644 3.161380 28.543154 1.079522 Zn 12.156951 24.284944 28.746804 1.029175 Zn 12.068652 18.373548 28.730202 1.060280 Zn 10.508089 15.285219 26.796630 1.080066 Zn 11.275757 2.938174 9.223297 1.178262 Zn 11.275751 15.508422 9.223297 1.178772 Zn 13.781465 27.669893 21.384768 1.178595 Zn 13.781459 27.669895 33.955015 1.178240 Zn 8.770009 33.955018 27.669892 1.178079 Zn 8.770015 21.384770 27.669892 1.178362 Zn 6.264301 9.223299 15.508421 1.178623 Zn 6.264307 9.223297 2.938174 1.178337 Ga 8.770020 27.669893 11.012617 1.497508 Ga 13.781471 27.669892 7.433978 1.497434 Ga 6.264296 25.880573 9.223297 1.497507 Ga 11.275745 29.459212 9.223297 1.497434 Ga 11.275746 9.223299 25.880572 1.497511 Ga 6.264295 9.223300 29.459211 1.497151 Ga 13.781470 11.012619 27.669892 1.497512 Ga 8.770021 7.433980 27.669892 1.497152 P 8.460311 30.630940 9.984035 1.246822 P 4.133439 2.921572 7.559045 1.330815 P 7.391882 7.174619 7.631356 1.173746 P 7.283622 34.962200 7.347648 1.247316 P 10.186252 35.723676 11.039180 1.222527 P 13.471765 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18.972323 7.576754 -0.691980 O 11.731792 20.416691 7.489317 -0.694576 O 7.928101 18.538828 10.082909 -0.667992 O 5.886435 19.608731 11.130675 -0.638862 O 7.787779 21.003293 10.702714 -0.612450 O 11.752837 7.357611 25.861019 -0.646516 O 10.128125 6.044582 27.326047 -0.610461 O 12.146738 5.008621 26.361659 -0.653604 O 14.941108 32.825717 29.306105 -0.653925 O 16.865505 33.930668 28.211484 -0.753079 O 15.073410 35.188726 29.381736 -0.651624 O 14.175360 29.745874 29.349639 -0.676950 O 12.059526 30.916495 28.539833 -0.626914 O 12.112647 29.540748 30.685172 -0.645633 O 12.001406 2.948875 28.734998 -0.675126 O 12.289064 0.525730 29.316435 -0.692241 O 14.237515 1.970099 29.403872 -0.696460 O 10.433827 0.092235 26.810280 -0.668234 O 8.392162 1.162138 25.762514 -0.638767 O 10.293505 2.556700 26.190475 -0.612188 O 6.741384 11.088988 29.478765 -0.646119 O 15.139572 12.402017 28.013736 -0.609621 O 7.135283 13.437978 28.978124 -0.651959 O 14.941115 22.514071 26.033679 -0.656641 O 6.842611 21.409120 27.128300 -0.753252 O 15.073418 20.151062 25.958048 -0.652857 O 14.175364 25.593914 25.990145 -0.676042 O 12.059530 24.423293 26.799950 -0.627233 O 12.112651 25.799040 24.654611 -0.645239 O 6.989951 15.497724 26.604785 -0.674987 O 7.277607 17.920869 26.023349 -0.692404 O 9.226060 16.476500 25.935912 -0.695178 O 15.445267 18.354364 28.529503 -0.667599 O 13.403603 17.284461 29.577270 -0.639021 O 15.304948 15.889899 29.149309 -0.612440 O 14.258561 11.032172 25.804203 -0.647361 O 12.633850 9.567144 24.491175 -0.609466 O 4.629562 10.531532 23.455214 -0.653058 O 12.435402 7.587085 14.379120 -0.653636 O 4.336898 8.681706 15.484071 -0.752080 O 12.567703 7.511455 16.742129 -0.651169 O 11.669654 7.543551 11.299277 -0.677258 O 9.553819 8.353357 12.469898 -0.627428 O 9.606942 6.208018 11.094151 -0.645967 O 4.484232 8.158193 21.395467 -0.675883 O 4.771890 7.576756 18.972322 -0.692006 O 6.720342 7.489319 20.416691 -0.694591 O 12.939551 10.082910 18.538827 -0.667847 O 10.897885 11.130677 19.608730 -0.638825 O 12.799229 10.702716 21.003292 -0.612428 O 9.247111 7.414427 29.535580 -0.645158 O 7.622397 8.879455 30.848609 -0.609823 O 9.641009 7.915067 31.884570 -0.652453 O 2.412505 10.859511 4.067474 -0.655831 O 4.336903 9.764890 2.962523 -0.752820 O 2.544808 10.935141 1.704465 -0.651784 O 11.669654 10.903045 7.147318 -0.675043 O 9.553821 10.093239 5.976697 -0.626677 O 9.606941 12.238578 7.352444 -0.645067 O 9.495675 10.288406 33.944316 -0.675719 O 9.783331 10.869843 36.367461 -0.692053 O 11.731783 10.957280 34.923093 -0.695580 O 7.928093 8.363689 36.800956 -0.667027 O 5.886429 7.315922 35.731054 -0.638536 O 7.787774 7.743883 34.336491 -0.612046 O 8.292932 7.414426 25.804203 -0.646118 O 9.917644 8.879455 24.491175 -0.609615 O 7.899033 7.915067 23.455214 -0.651951 O 10.116101 10.859511 14.379120 -0.655604 O 8.191705 9.764891 15.484071 -0.753100 O 9.983798 10.935143 16.742129 -0.652606 O 10.881852 10.903045 11.299277 -0.675952 O 12.997686 10.093240 12.469898 -0.627188 O 12.944565 12.238578 11.094151 -0.644828 O 8.044365 10.288405 21.395467 -0.675042 O 7.756709 10.869842 18.972322 -0.692514 O 5.808256 10.957279 20.416691 -0.695192 O 9.611949 8.363687 18.538827 -0.667741 O 11.653613 7.315921 19.608730 -0.639052 O 9.752268 7.743882 21.003292 -0.612460 O 13.304379 11.032173 29.535580 -0.646516 O 14.929091 9.567144 30.848609 -0.610456 O 12.910478 10.531532 31.884570 -0.653604 O 10.116108 7.587085 4.067474 -0.653980 O 8.191711 8.681705 2.962523 -0.753126 O 9.983806 7.511453 1.704465 -0.651658 O 10.881856 7.543551 7.147318 -0.677108 O 2.974790 8.353356 5.976697 -0.626832 O 2.921669 6.208018 7.352444 -0.645811 O 13.055810 8.158194 33.944316 -0.675148 O 12.768152 7.576757 36.367461 -0.692279 O 10.819701 7.489320 34.923093 -0.696460 O 14.623389 10.082912 36.800956 -0.668374 O 6.642154 11.130678 35.731054 -0.638789 O 14.763711 10.702717 34.336491 -0.612219 O 5.787205 7.357611 29.478765 -0.645159 O 7.411919 6.044582 28.013736 -0.609830 O 5.393307 5.008622 28.978124 -0.652460 O 12.621811 32.825717 26.033679 -0.656858 O 10.697413 33.930668 27.128300 -0.752969 O 12.489508 35.188726 25.958048 -0.652029 O 13.387562 29.745874 25.990145 -0.675132 O 15.503395 30.916495 26.799950 -0.626722 O 15.450275 29.540747 24.654611 -0.645479 O 5.538641 2.948875 26.604785 -0.675664 O 5.250985 0.525730 26.023349 -0.691943 O 13.325433 1.970098 25.935912 -0.695561 O 7.106223 0.092235 28.529503 -0.666884 O 9.147887 1.162138 29.577270 -0.638501 O 7.246542 2.556700 29.149309 -0.612024 O 10.798655 11.088988 25.861019 -0.647362 O 12.423366 12.402017 27.326047 -0.609472 O 10.404754 13.437977 26.361659 -0.653061 O 12.621814 22.514071 29.306105 -0.653581 O 10.697418 21.409120 28.211484 -0.752032 O 12.489513 20.151062 29.381736 -0.651136 O 13.387562 25.593914 29.349639 -0.677099 O 15.503397 24.423293 28.539833 -0.627510 O 15.450274 25.799041 30.685172 -0.645788 O 10.550084 15.497724 28.734998 -0.675859 O 10.262426 17.920869 29.316435 -0.691966 O 8.313974 16.476501 29.403872 -0.694591 O 12.117665 18.354364 26.810280 -0.667705 O 14.159331 17.284461 25.762514 -0.638803 O 12.257987 15.889899 26.190475 -0.612396 F 10.022883 28.013737 9.567142 -0.566024 F 5.011433 27.326048 8.879453 -0.566024 F 7.517158 27.326048 9.567142 -0.565393 F 12.528608 28.013737 8.879453 -0.565571 F 10.022883 8.879455 27.326047 -0.566024 F 15.034333 9.567144 28.013736 -0.566023 F 12.528608 9.567144 27.326047 -0.565287 F 7.517158 8.879455 28.013736 -0.566231 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 Zn 4.639794 5.838348 8.146385 1.029800 79.956515 0.16036094E+04 0.49285508E+05 15.488420 13.335045 0.121963 1.926579 0.998806 43.796591 118.972680 0.479252 0.415836 -1.128553 -0.002952 -0.026148 -0.015442 0.030510 0.003924 -0.023358 -0.050681 0.016366 0.068319 -0.055281 -0.008325 0.063606 18.601356 20.463172 1.553243 1.973059 22.235608 0.380744 13.105289 0.077006 2 Zn 9.562928 36.820141 8.162987 1.061286 78.535471 0.15866995E+04 0.48631525E+05 15.372764 13.320281 0.063067 1.914322 0.999063 43.216408 117.193943 0.476562 0.419337 -1.126310 -0.003058 0.016483 -0.001066 0.016798 0.008663 -0.021338 0.043168 -0.011632 0.012766 -0.050068 0.001345 0.048723 18.236682 20.157350 0.641542 0.580341 23.427945 -1.415284 11.124750 0.070982 3 Zn 8.002363 33.731812 10.096559 1.079691 77.002542 0.15087586E+04 0.45565312E+05 15.043427 12.912092 0.195095 1.960092 0.999060 42.412301 113.363682 0.489426 0.414386 -1.132107 0.028707 -0.026343 0.026665 0.047213 -0.020703 -0.034275 0.011122 0.017043 0.090444 -0.039649 -0.016264 0.055913 17.921407 18.778612 -1.389181 0.542275 24.226062 -0.579150 10.759547 0.091443 4 Zn 4.639790 12.608248 10.300209 1.030674 79.872046 0.16011021E+04 0.49185721E+05 15.473260 13.320634 0.122666 1.927153 0.998852 43.770766 118.847593 0.479760 0.415587 -1.128801 -0.003248 0.026994 0.014970 0.031037 -0.002671 0.023306 -0.049955 0.016801 0.069276 -0.055150 -0.007571 0.062720 18.585358 20.451836 -1.551970 -1.971000 22.208235 0.379430 13.096002 0.030434 5 Zn 4.551486 18.519644 10.283608 1.061543 78.464610 0.15849255E+04 0.48561629E+05 15.361976 13.311609 0.067295 1.915632 0.999041 43.194407 117.100280 0.476802 0.419260 -1.126407 -0.003559 -0.016720 0.002128 0.017226 -0.009044 0.021780 0.042778 -0.011613 0.009090 -0.050423 0.002410 0.048013 18.222917 20.139231 -0.639358 -0.580109 23.411631 -1.413545 11.117888 0.069543 6 Zn 13.013820 21.607973 8.350035 1.079354 76.982643 0.15083320E+04 0.45547659E+05 15.039219 12.908957 0.196173 1.960517 0.999051 42.408148 113.334044 0.489576 0.414302 -1.132203 0.028669 0.025944 -0.026307 0.046766 0.020104 0.033786 0.011040 0.015777 0.088472 -0.038652 -0.016193 0.054844 17.915979 18.770398 1.387449 -0.542230 24.221386 -0.578863 10.756152 0.091332 7 Zn 17.168401 28.746806 24.284942 1.029569 79.968345 0.16036956E+04 0.49286515E+05 15.486418 13.332221 0.126508 1.927827 0.998834 43.802452 118.968446 0.479497 0.415637 -1.128740 -0.003580 0.014718 -0.026926 0.030894 0.023361 0.002357 0.049620 -0.026222 -0.058721 -0.054808 -0.007521 0.062329 18.601028 20.460857 -1.973935 1.554569 13.105761 -0.382496 22.236467 0.015994 8 Zn 7.057202 28.730203 18.373546 1.060262 78.629622 0.15890727E+04 0.48724435E+05 15.387047 13.331834 0.061985 1.913653 0.999024 43.245249 117.311935 0.476251 0.419438 -1.126197 -0.003421 0.001150 0.016239 0.016636 0.021492 0.008348 -0.042911 -0.011726 0.012374 -0.049823 0.001281 0.048541 18.256003 20.175126 -0.581796 0.641853 11.132707 1.417153 23.460177 0.069131 9 Zn 15.519539 26.796631 15.285217 1.080085 76.996703 0.15086433E+04 0.45561329E+05 15.043847 12.912601 0.195397 1.960231 0.999037 42.408068 113.354720 0.489355 0.414450 -1.132054 0.028476 -0.026268 -0.026333 0.046844 0.033843 -0.020193 -0.011138 -0.037552 -0.068943 -0.039052 -0.016279 0.055331 17.921711 18.779556 -0.542500 -1.385668 10.759105 0.579099 24.226471 0.091294 10 Zn 17.168399 26.592982 31.054842 1.029524 79.934786 0.16030542E+04 0.49261270E+05 15.482073 13.329786 0.127690 1.928149 0.998806 43.792556 118.930119 0.479534 0.415652 -1.128744 -0.003806 -0.015228 0.026610 0.030895 -0.023542 -0.003371 0.050102 -0.026461 -0.060086 -0.055110 -0.008136 0.063246 18.594356 20.452056 1.975007 -1.547731 13.100366 -0.381206 22.230644 0.077157 11 Zn 12.068662 26.609582 0.073049 1.060753 78.554712 0.15871449E+04 0.48648643E+05 15.375243 13.322053 0.065260 1.914867 0.999032 43.222734 117.215695 0.476535 0.419331 -1.126313 -0.003409 -0.001604 -0.016842 0.017258 -0.021625 -0.008493 -0.043041 -0.012002 0.010765 -0.050072 0.001423 0.048649 18.241119 20.156878 0.580633 -0.638755 11.126373 1.417189 23.440106 0.070960 12 Zn 10.508094 28.543154 3.161377 1.079534 77.042231 0.15098132E+04 0.45606153E+05 15.049961 12.917738 0.194665 1.959787 0.999055 42.423675 113.413571 0.489243 0.414458 -1.132032 0.028631 0.026874 0.026040 0.047117 -0.033786 0.020138 -0.011017 -0.036662 -0.069692 -0.038901 -0.016246 0.055147 17.929483 18.790158 0.541884 1.389471 10.763213 0.578546 24.235079 0.091461 13 Zn 10.394526 26.592982 24.284942 1.030211 79.884976 0.16014801E+04 0.49200295E+05 15.474980 13.322297 0.122772 1.927148 0.998853 43.775111 118.863410 0.479725 0.415593 -1.128796 0.003365 -0.014943 -0.027048 0.031084 0.023260 -0.002768 -0.050017 -0.026505 -0.060107 -0.055163 -0.007700 0.062863 18.587331 20.453049 -1.972281 -1.549648 13.096114 0.379208 22.212830 0.015942 14 Zn 10.482830 26.609583 18.373546 1.061523 78.465984 0.15849345E+04 0.48561976E+05 15.362139 13.311622 0.067326 1.915640 0.999041 43.194610 117.100918 0.476803 0.419259 -1.126408 0.003552 -0.002136 0.016731 0.017237 0.021785 -0.009049 0.042793 -0.010336 0.012728 -0.050443 0.002428 0.048015 18.223369 20.139072 -0.580096 -0.639273 11.117991 -1.413795 23.413043 0.069167 15 Zn 12.043396 28.543155 15.285217 1.079351 76.983023 0.15083403E+04 0.45547971E+05 15.039266 12.908990 0.196174 1.960516 0.999051 42.408257 113.334405 0.489576 0.414301 -1.132203 -0.028668 0.026308 -0.025946 0.046767 0.033786 0.020103 0.011040 -0.036340 -0.067902 -0.038649 -0.016194 0.054843 17.916073 18.770432 -0.542229 1.387387 10.756189 -0.578883 24.221598 0.091299 16 Zn 10.394522 28.746806 31.054842 1.029809 79.956468 0.16035903E+04 0.49284806E+05 15.488468 13.335000 0.121885 1.926561 0.998805 43.796328 118.972089 0.479250 0.415838 -1.128551 0.002922 0.015442 0.026147 0.030507 -0.023354 0.003921 -0.050689 -0.025960 -0.058831 -0.055309 -0.008301 0.063610 18.601578 20.463449 1.973018 1.553634 13.105535 0.380742 22.235749 0.077176 17 Zn 5.471388 28.730202 0.073049 1.061281 78.535712 0.15867048E+04 0.48631722E+05 15.372784 13.320295 0.063077 1.914324 0.999063 43.216486 117.194152 0.476562 0.419337 -1.126310 0.003056 0.001067 -0.016483 0.016798 -0.021339 0.008665 0.043171 -0.012197 0.011049 -0.050072 0.001348 0.048724 18.236738 20.157396 0.580376 0.641534 11.124763 -1.415283 23.428054 0.070975 18 Zn 7.031953 26.796630 3.161377 1.079691 77.002614 0.15087605E+04 0.45565385E+05 15.043435 12.912100 0.195095 1.960092 0.999060 42.412328 113.363775 0.489426 0.414386 -1.132107 -0.028707 -0.026665 0.026343 0.047213 -0.034275 -0.020702 0.011123 -0.036700 -0.070788 -0.039649 -0.016264 0.055913 17.921429 18.778650 0.542290 -1.389189 10.759544 -0.579125 24.226092 0.091445 19 Zn 7.888817 5.838348 10.300209 1.029516 79.934729 0.16030708E+04 0.49261873E+05 15.482008 13.329818 0.127771 1.928168 0.998807 43.792793 118.930591 0.479536 0.415649 -1.128747 0.003835 -0.026611 0.015228 0.030899 -0.003374 -0.023546 0.050094 0.016743 0.069699 -0.055082 -0.008160 0.063242 18.594111 20.451745 -1.547341 1.975047 22.230472 -0.381219 13.100116 0.076989 20 Zn 12.988554 36.820141 10.283608 1.060758 78.554446 0.15871393E+04 0.48648432E+05 15.375217 13.322036 0.065250 1.914865 0.999032 43.222650 117.215451 0.476535 0.419331 -1.126312 0.003410 0.016842 0.001603 0.017259 -0.008490 -0.021625 -0.043038 -0.011393 0.012616 -0.050068 0.001420 0.048647 18.241053 20.156822 -0.638749 0.580601 23.439984 1.417174 11.126352 0.070968 21 Zn 14.549122 33.731812 8.350035 1.079535 77.042203 0.15098124E+04 0.45606120E+05 15.049957 12.917735 0.194664 1.959787 0.999055 42.423659 113.413517 0.489243 0.414458 -1.132032 -0.028631 -0.026040 -0.026873 0.047117 0.020139 -0.033786 -0.011017 0.016515 0.089838 -0.038901 -0.016246 0.055147 17.929467 18.790140 1.389484 0.541863 24.235052 0.578530 10.763209 0.091460 22 Zn 7.888815 12.608248 8.146385 1.030029 79.955600 0.16033222E+04 0.49272114E+05 15.484718 13.330574 0.126407 1.927832 0.998834 43.798177 118.952850 0.479532 0.415631 -1.128746 0.003462 0.026873 -0.014750 0.030850 0.002259 0.023407 0.049558 0.016249 0.068142 -0.054796 -0.007387 0.062183 18.599080 20.459669 1.556895 -1.972658 22.231906 -0.382717 13.105664 0.030482 23 Zn 7.977114 18.519644 8.162987 1.060281 78.628305 0.15890654E+04 0.48724155E+05 15.386892 13.331828 0.061954 1.913644 0.999024 43.245065 117.311367 0.476250 0.419439 -1.126196 0.003428 -0.016228 -0.001142 0.016625 0.008343 0.021487 -0.042896 -0.012130 0.011350 -0.049802 0.001264 0.048538 18.255562 20.175300 0.641954 -0.581806 23.458776 1.416914 11.132610 0.069510 24 Zn 9.537677 21.607973 10.096559 1.080088 76.996319 0.15086350E+04 0.45561015E+05 15.043799 12.912567 0.195397 1.960233 0.999037 42.407960 113.354360 0.489356 0.414450 -1.132054 -0.028477 0.026332 0.026267 0.046843 -0.020194 0.033843 -0.011138 0.015691 0.090810 -0.039055 -0.016278 0.055332 17.921615 18.779517 -1.385715 -0.542502 24.226251 0.579102 10.759077 0.091327 25 Zn 15.405972 31.054844 28.746804 1.029943 79.956369 0.16035735E+04 0.49284234E+05 15.488517 13.334963 0.121868 1.926561 0.998805 43.796037 118.971815 0.479249 0.415840 -1.128547 0.002966 0.026190 0.015504 0.030579 0.004003 -0.023354 -0.050717 0.016397 0.068238 -0.055296 -0.008346 0.063643 18.601639 20.465046 1.553893 1.973326 22.234192 0.380745 13.105679 0.076107 26 Zn 10.482838 0.073051 28.730202 1.061268 78.539850 0.15868108E+04 0.48635628E+05 15.373092 13.320558 0.063325 1.914375 0.999064 43.217884 117.197488 0.476569 0.419325 -1.126322 0.003068 -0.016535 0.001049 0.016850 0.008611 -0.021364 0.043175 -0.011743 0.012660 -0.050057 0.001296 0.048761 18.237115 20.158681 0.642168 0.580470 23.427898 -1.414669 11.124766 0.069858 27 Zn 12.043403 3.161380 26.796630 1.079849 76.996805 0.15085744E+04 0.45558251E+05 15.042648 12.911251 0.195143 1.960137 0.999059 42.409791 113.354210 0.489446 0.414382 -1.132112 -0.028666 0.026419 -0.026666 0.047231 -0.020672 -0.034234 0.011114 0.017056 0.090370 -0.039600 -0.016255 0.055855 17.920912 18.776697 -1.389405 0.542423 24.226944 -0.579309 10.759094 0.088941 28 Zn 15.405976 24.284944 26.592980 1.030237 79.882586 0.16012593E+04 0.49192092E+05 15.475119 13.321663 0.122518 1.927122 0.998850 43.772107 118.855744 0.479718 0.415611 -1.128778 0.003406 -0.027085 -0.014991 0.031144 -0.002926 0.023525 -0.049956 0.016953 0.070158 -0.055165 -0.007874 0.063040 18.588922 20.453091 -1.545505 -1.974257 22.219409 0.378881 13.094265 0.027960 29 Zn 15.494280 18.373548 26.609581 1.061450 78.479179 0.15851497E+04 0.48570368E+05 15.363861 13.312454 0.067506 1.915660 0.999041 43.197893 117.113183 0.476791 0.419254 -1.126407 0.003554 0.016646 -0.002104 0.017151 -0.009054 0.021763 0.042918 -0.011347 0.009150 -0.050543 0.002452 0.048091 18.226856 20.140288 -0.639009 -0.580308 23.421127 -1.414933 11.119154 0.065931 30 Zn 7.031946 15.285219 28.543154 1.079436 76.977335 0.15082475E+04 0.45544389E+05 15.038480 12.908562 0.196186 1.960528 0.999052 42.407013 113.329449 0.489587 0.414299 -1.132206 -0.028682 -0.025900 0.026303 0.046748 0.020114 0.033780 0.011047 0.015617 0.088370 -0.038641 -0.016171 0.054811 17.914868 18.769849 1.387075 -0.542150 24.218850 -0.578831 10.755904 0.090578 31 Zn 2.877365 8.146386 12.608247 1.029127 79.970213 0.16038919E+04 0.49294028E+05 15.486682 13.333154 0.126486 1.927802 0.998835 43.804479 118.975505 0.479474 0.415644 -1.128736 0.003581 -0.014577 0.026922 0.030823 0.023556 0.002533 0.049538 -0.026084 -0.058345 -0.054687 -0.007673 0.062360 18.600111 20.458922 -1.974371 1.553629 13.105415 -0.382580 22.235997 0.075975 32 Zn 12.988564 8.162989 18.519643 1.060289 78.627860 0.15890315E+04 0.48722841E+05 15.386816 13.331655 0.061984 1.913660 0.999024 43.244702 117.309941 0.476254 0.419437 -1.126198 0.003427 -0.001140 -0.016263 0.016659 0.021463 0.008348 -0.042903 -0.011680 0.012497 -0.049803 0.001281 0.048522 18.255559 20.175600 -0.581821 0.642221 11.132561 1.416740 23.458515 0.070902 33 Zn 4.526227 10.096561 21.607972 1.080076 76.997895 0.15086643E+04 0.45562120E+05 15.043996 12.912679 0.195445 1.960242 0.999037 42.408396 113.355795 0.489354 0.414449 -1.132054 -0.028488 0.026257 0.026333 0.046845 0.033861 -0.020202 -0.011141 -0.037554 -0.068964 -0.039067 -0.016285 0.055353 17.922097 18.779849 -0.542471 -1.385817 10.759364 0.579156 24.227077 0.091023 34 Zn 2.877367 10.300210 5.838347 1.030567 79.928007 0.16024862E+04 0.49240262E+05 15.482207 13.328016 0.126849 1.927972 0.998807 43.785295 118.912478 0.479526 0.415688 -1.128701 0.004016 0.015479 -0.026634 0.031066 -0.023779 -0.003514 0.049994 -0.026448 -0.060015 -0.055012 -0.008305 0.063317 18.597550 20.461002 1.979017 -1.541960 13.099460 -0.379617 22.232188 0.040587 35 Zn 7.977104 10.283610 36.820140 1.060860 78.558841 0.15871797E+04 0.48649863E+05 15.375628 13.322027 0.065564 1.914946 0.999033 43.223259 117.216379 0.476546 0.419320 -1.126323 0.003411 0.001628 0.016727 0.017149 -0.021619 -0.008553 -0.043075 -0.011939 0.010649 -0.050137 0.001493 0.048644 18.242639 20.156123 0.580748 -0.638301 11.126588 1.417895 23.445204 0.067199 36 Zn 9.537672 8.350038 33.731812 1.079530 77.045918 0.15098683E+04 0.45608632E+05 15.051014 12.918462 0.194074 1.959598 0.999059 42.423541 113.417476 0.489198 0.414490 -1.132000 -0.028581 -0.026960 -0.026221 0.047236 -0.033678 0.020148 -0.011196 -0.036479 -0.069527 -0.038774 -0.016299 0.055073 17.930952 18.791796 0.541646 1.389852 10.763962 0.578504 24.237099 0.046359 37 Zn 9.651240 10.300210 12.608247 1.030729 79.879107 0.16010897E+04 0.49186004E+05 15.475203 13.321347 0.121906 1.926946 0.998855 43.769715 118.851522 0.479698 0.415635 -1.128752 -0.003524 0.014993 0.027030 0.031110 0.023639 -0.002997 -0.049811 -0.026406 -0.059766 -0.054955 -0.007960 0.062915 18.589431 20.458522 -1.976663 -1.542163 13.094834 0.377539 22.214938 0.040435 38 Zn 9.562936 10.283609 18.519643 1.061519 78.474005 0.15850578E+04 0.48566841E+05 15.363248 13.312136 0.067383 1.915637 0.999041 43.196515 117.108534 0.476793 0.419258 -1.126404 -0.003561 0.002099 -0.016665 0.017170 0.021756 -0.009048 0.042854 -0.010270 0.012634 -0.050481 0.002436 0.048046 18.225666 20.139907 -0.580281 -0.638908 11.118887 -1.414620 23.418203 0.067490 39 Zn 8.002370 8.350037 21.607972 1.079445 76.976611 0.15082301E+04 0.45543728E+05 15.038386 12.908486 0.196193 1.960533 0.999052 42.406797 113.328681 0.489588 0.414299 -1.132206 0.028683 -0.026295 0.025900 0.046744 0.033778 0.020116 0.011046 -0.036391 -0.067613 -0.038645 -0.016168 0.054813 17.914729 18.769789 -0.542134 1.387131 10.755870 -0.578782 24.218528 0.090621 40 Zn 9.651244 8.146386 5.838347 1.029894 79.957991 0.16036221E+04 0.49286122E+05 15.488736 13.335180 0.121873 1.926556 0.998805 43.796647 118.974114 0.479244 0.415841 -1.128546 -0.002976 -0.015498 -0.026177 0.030566 -0.023403 0.004001 -0.050702 -0.025909 -0.058711 -0.055296 -0.008355 0.063651 18.601887 20.465170 1.973080 1.554454 13.105639 0.380881 22.234850 0.075873 41 Zn 14.574378 8.162990 36.820140 1.061276 78.540411 0.15868131E+04 0.48635797E+05 15.373255 13.320631 0.063238 1.914350 0.999064 43.217939 117.198404 0.476563 0.419329 -1.126317 -0.003075 -0.001043 0.016526 0.016842 -0.021375 0.008605 0.043165 -0.012219 0.011275 -0.050050 0.001291 0.048759 18.237421 20.158790 0.580503 0.642321 11.124964 -1.414839 23.428511 0.069854 42 Zn 13.013813 10.096562 33.731812 1.079858 76.995812 0.15085504E+04 0.45557348E+05 15.042535 12.911161 0.195128 1.960137 0.999059 42.409448 113.353099 0.489447 0.414383 -1.132111 0.028673 0.026667 -0.026408 0.047230 -0.034232 -0.020673 0.011113 -0.036677 -0.070744 -0.039603 -0.016250 0.055854 17.920753 18.776505 0.542397 -1.389297 10.759021 -0.579319 24.226733 0.089084 43 Zn 12.156949 31.054844 26.592980 1.030077 79.931528 0.16026574E+04 0.49246423E+05 15.482142 13.328349 0.127451 1.928145 0.998803 43.787699 118.916837 0.479544 0.415665 -1.128726 -0.003900 0.026689 -0.015479 0.031098 -0.003444 -0.023666 0.050135 0.017054 0.070345 -0.055219 -0.008219 0.063438 18.597059 20.455626 -1.545294 1.976620 22.236637 -0.380955 13.098915 0.028202 44 Zn 7.057212 0.073051 26.609581 1.060794 78.563841 0.15872691E+04 0.48653291E+05 15.376216 13.322333 0.065689 1.914969 0.999033 43.224591 117.220840 0.476544 0.419316 -1.126326 -0.003405 -0.016709 -0.001634 0.017130 -0.008559 -0.021626 -0.043137 -0.011192 0.012646 -0.050198 0.001509 0.048690 18.243785 20.156465 -0.638408 0.580771 23.448048 1.418194 11.126841 0.065696 45 Zn 5.496644 3.161380 28.543154 1.079522 77.046556 0.15098840E+04 0.45609224E+05 15.051092 12.918528 0.194072 1.959594 0.999059 42.423734 113.418128 0.489196 0.414490 -1.132001 0.028580 0.026222 0.026969 0.047241 0.020146 -0.033680 -0.011197 0.016530 0.089464 -0.038769 -0.016302 0.055072 17.931068 18.791834 1.389809 0.541657 24.237379 0.578546 10.763993 0.046329 46 Zn 12.156951 24.284944 28.746804 1.029175 79.968713 0.16038465E+04 0.49292264E+05 15.486481 13.332952 0.126478 1.927806 0.998834 43.803904 118.973351 0.479478 0.415644 -1.128737 -0.003570 -0.026935 0.014583 0.030836 0.002535 0.023507 0.049553 0.016126 0.068315 -0.054686 -0.007665 0.062351 18.599887 20.458805 1.553072 -1.974620 22.235381 -0.382449 13.105474 0.076203 47 Zn 12.068652 18.373548 28.730202 1.060280 78.627354 0.15890299E+04 0.48722700E+05 15.386662 13.331586 0.062070 1.913685 0.999024 43.244657 117.309075 0.476260 0.419433 -1.126202 -0.003419 0.016273 0.001146 0.016668 0.008354 0.021452 -0.042914 -0.012084 0.011238 -0.049810 0.001286 0.048524 18.255265 20.175526 0.642059 -0.581785 23.457906 1.416565 11.132363 0.070899 48 Zn 10.508089 15.285219 26.796630 1.080066 76.999011 0.15086907E+04 0.45563118E+05 15.044128 12.912782 0.195456 1.960240 0.999038 42.408769 113.357047 0.489353 0.414449 -1.132055 0.028480 -0.026343 -0.026255 0.046845 -0.020200 0.033863 -0.011142 0.015729 0.090795 -0.039064 -0.016290 0.055354 17.922284 18.780086 -1.385923 -0.542494 24.227327 0.579135 10.759441 0.090875 49 Zn 11.275757 2.938174 9.223297 1.178262 61.242212 0.10130786E+04 0.27544226E+05 12.850863 10.495718 0.696040 2.155110 0.999869 37.940717 94.512672 0.552467 0.407767 -1.142927 0.000146 0.015766 -0.000122 0.015768 0.000214 0.127363 -0.000071 -0.217430 0.146662 -0.198681 0.084271 0.114410 15.105418 25.152939 0.000153 -5.660127 11.268369 0.000016 8.894946 -0.000653 50 Zn 11.275751 15.508422 9.223297 1.178772 61.210096 0.10124195E+04 0.27521709E+05 12.846528 10.492264 0.698162 2.155910 0.999853 37.930628 94.478293 0.552563 0.407764 -1.142934 -0.000264 -0.015750 0.000108 0.015753 0.000615 -0.127049 0.000086 -0.216512 0.145701 -0.198004 0.083972 0.114032 15.100286 25.144617 -0.001034 5.656858 11.264537 -0.000411 8.891705 -0.000636 51 Zn 13.781465 27.669893 21.384768 1.178595 61.235017 0.10128681E+04 0.27537092E+05 12.850173 10.494759 0.697700 2.155681 0.999853 37.936414 94.499766 0.552481 0.407778 -1.142919 0.000264 -0.000108 0.015686 0.015689 -0.127031 0.000615 0.000086 -0.181138 0.251770 -0.197975 0.083923 0.114052 15.104993 25.153435 5.659412 -0.001039 8.894263 -0.000414 11.267282 -0.000662 52 Zn 13.781459 27.669895 33.955015 1.178240 61.244037 0.10131117E+04 0.27545355E+05 12.851107 10.495883 0.696071 2.155111 0.999869 37.941261 94.514464 0.552463 0.407767 -1.142927 -0.000146 0.000122 -0.015757 0.015758 0.127369 0.000214 -0.000071 -0.182050 0.252806 -0.198686 0.084269 0.114418 15.105752 25.153574 -5.660227 0.000153 8.895093 0.000017 11.268589 -0.000670 53 Zn 8.770009 33.955018 27.669892 1.178079 61.268780 0.10135435E+04 0.27560175E+05 12.854820 10.498336 0.695675 2.154923 0.999869 37.946305 94.533925 0.552378 0.407784 -1.142909 -0.000362 -0.015966 0.000078 0.015971 0.000133 0.127322 0.000017 -0.217528 0.146719 -0.198690 0.084311 0.114379 15.110782 25.163306 -0.000498 -5.663178 11.271263 0.000334 8.897777 -0.000461 54 Zn 8.770015 21.384770 27.669892 1.178362 61.267092 0.10134571E+04 0.27557304E+05 12.854982 10.498111 0.697422 2.155509 0.999853 37.943359 94.526432 0.552365 0.407801 -1.142895 0.000486 0.015872 -0.000167 0.015880 0.000545 -0.127001 0.000019 -0.216556 0.145816 -0.197989 0.083974 0.114015 15.111182 25.164956 -0.001615 5.662843 11.271008 -0.000711 8.897582 -0.000461 55 Zn 6.264301 9.223299 15.508421 1.178623 61.240306 0.10129773E+04 0.27540892E+05 12.851200 10.495571 0.697414 2.155609 0.999854 37.936479 94.502330 0.552439 0.407797 -1.142902 -0.000431 0.000265 -0.015990 0.015998 -0.126980 0.000549 -0.000000 -0.181150 0.251949 -0.197966 0.083982 0.113984 15.106111 25.154987 5.660358 -0.001849 8.895107 -0.000857 11.268238 -0.000503 56 Zn 6.264307 9.223297 2.938174 1.178337 61.242398 0.10130710E+04 0.27544012E+05 12.851098 10.495836 0.695664 2.155021 0.999870 37.939516 94.510167 0.552450 0.407780 -1.142917 0.000307 0.000019 0.016084 0.016087 0.127301 0.000137 0.000036 -0.182088 0.252957 -0.198667 0.084319 0.114348 15.105789 25.153488 -5.660729 -0.000729 8.895339 0.000478 11.268541 -0.000518 57 Ga 8.770020 27.669893 11.012617 1.497508 76.256053 0.13327132E+04 0.38869219E+05 13.567525 10.957713 0.630807 2.085674 0.999661 40.884680 106.047255 0.621588 0.337858 -1.195996 0.000588 -0.000155 0.010568 0.010586 -0.022676 0.000080 0.000626 -0.009675 0.242942 -0.063678 -0.017306 0.080984 16.805793 19.702726 2.853256 0.000308 17.784556 -0.000005 12.930098 0.009320 58 Ga 13.781471 27.669892 7.433978 1.497434 76.257869 0.13326761E+04 0.38866583E+05 13.565080 10.955195 0.633494 2.086562 0.999664 40.884479 106.033189 0.621881 0.337712 -1.196165 0.000376 0.000215 -0.010209 0.010218 0.022467 -0.000082 0.000043 -0.008583 0.245397 -0.063773 -0.018027 0.081799 16.803482 19.701030 -2.853913 0.000498 17.779759 0.000150 12.929658 0.009325 59 Ga 6.264296 25.880573 9.223297 1.497507 76.256041 0.13327142E+04 0.38869252E+05 13.567520 10.957714 0.630809 2.085674 0.999661 40.884687 106.047267 0.621588 0.337858 -1.195996 -0.000588 -0.010568 0.000155 0.010585 0.000080 -0.022677 0.000626 -0.126308 -0.106958 -0.063678 -0.017305 0.080984 16.805782 19.702700 0.000313 2.853251 12.930060 0.000002 17.784585 0.009320 60 Ga 11.275745 29.459212 9.223297 1.497434 76.257877 0.13326760E+04 0.38866578E+05 13.565081 10.955194 0.633494 2.086562 0.999664 40.884476 106.033177 0.621881 0.337712 -1.196165 -0.000376 0.010209 -0.000215 0.010218 -0.000082 0.022467 0.000043 -0.126990 -0.109824 -0.063773 -0.018027 0.081799 16.803494 19.701033 0.000504 -2.853927 12.929644 0.000152 17.779806 0.009325 61 Ga 11.275746 9.223299 25.880572 1.497511 76.257119 0.13327321E+04 0.38869909E+05 13.567666 10.957790 0.630741 2.085653 0.999661 40.884857 106.047922 0.621586 0.337858 -1.195996 -0.000633 0.000206 -0.010577 0.010598 -0.022648 0.000111 0.000586 -0.009582 0.242928 -0.063639 -0.017340 0.080979 16.806179 19.702762 2.853300 0.000474 17.785381 0.000072 12.930393 0.009209 62 Ga 6.264295 9.223300 29.459211 1.497151 76.266224 0.13329123E+04 0.38874650E+05 13.564785 10.955154 0.634406 2.086806 0.999665 40.887057 106.036633 0.621977 0.337650 -1.196237 -0.000407 0.000033 0.010188 0.010196 0.022641 -0.000037 0.000108 -0.009061 0.246184 -0.064121 -0.017941 0.082061 16.803078 19.701613 -2.854252 -0.001471 17.777170 0.000766 12.930452 0.000590 63 Ga 13.781470 11.012619 27.669892 1.497512 76.257077 0.13327308E+04 0.38869865E+05 13.567671 10.957792 0.630736 2.085652 0.999661 40.884846 106.047915 0.621585 0.337859 -1.195996 0.000633 0.010577 -0.000207 0.010598 0.000111 -0.022647 0.000586 -0.126255 -0.107091 -0.063638 -0.017341 0.080979 16.806182 19.702769 0.000472 2.853299 12.930420 0.000072 17.785358 0.009209 64 Ga 8.770021 7.433980 27.669892 1.497152 76.266196 0.13329111E+04 0.38874608E+05 13.564787 10.955154 0.634402 2.086806 0.999665 40.887041 106.036599 0.621977 0.337650 -1.196236 0.000407 -0.010188 -0.000033 0.010197 -0.000037 0.022641 0.000108 -0.127621 -0.109501 -0.064121 -0.017941 0.082061 16.803077 19.701620 -0.001473 -2.854234 12.930480 0.000774 17.777130 0.000590 65 P 8.460311 30.630940 9.984035 1.246822 75.608652 0.12813729E+04 0.38617015E+05 13.851118 10.901573 0.710085 1.998942 0.999945 48.572442 147.188338 0.584344 0.347804 -1.137838 0.034708 0.051928 0.109437 0.126007 0.047541 -0.017678 -0.008035 0.039746 0.174018 -0.080603 0.014164 0.066439 16.915448 16.790257 -3.678552 -1.071466 23.623535 -1.471673 10.332551 -0.008461 66 P 4.133439 2.921572 7.559045 1.330815 66.696875 0.98553028E+03 0.28057875E+05 12.995888 9.660543 0.560826 1.963115 0.999953 47.083476 142.675692 0.605839 0.355111 -1.122121 0.078320 -0.017993 0.090934 0.121354 -0.004772 -0.024640 0.010605 0.077539 0.202661 -0.073459 -0.003531 0.076990 16.585911 14.834011 -2.015080 -0.950346 26.537110 -1.041637 8.386612 -0.000138 67 P 7.391882 7.174619 7.631356 1.173746 80.839162 0.14251537E+04 0.44261600E+05 14.529270 11.530755 0.582931 1.941485 0.999805 51.751238 161.022414 0.563710 0.349853 -1.132210 -0.035839 -0.123516 -0.107677 0.167735 -0.059475 0.025987 0.005744 -0.015856 -0.069579 -0.062647 -0.010729 0.073376 17.537958 21.870110 2.077811 -3.762798 14.851454 -4.979328 15.892311 -0.003123 68 P 7.283622 34.962200 7.347648 1.247316 71.620897 0.12363229E+04 0.37035210E+05 13.382735 10.732952 0.632781 1.968940 0.999966 49.293959 150.349209 0.585175 0.349412 -1.133219 -0.027491 0.043545 0.052664 0.073657 -0.066165 0.018456 0.001090 -0.038367 -0.180777 -0.068789 -0.030889 0.099678 15.641734 20.012864 3.847759 1.208722 17.092410 -0.262988 9.819929 -0.000491 69 P 10.186252 35.723676 11.039180 1.222527 73.170414 0.12752119E+04 0.38431888E+05 13.562911 10.899548 0.659410 1.976212 0.999910 49.471757 150.512832 0.581743 0.349354 -1.135189 0.055049 -0.016205 -0.058401 0.081876 -0.044789 0.026386 -0.032504 -0.115975 -0.198403 -0.079729 -0.035196 0.114925 15.738810 20.333294 4.584254 0.392675 16.736435 -1.808835 10.146701 -0.004657 70 P 13.471765 24.708845 8.462560 1.246192 75.699718 0.12834614E+04 0.38698253E+05 13.865246 10.913092 0.712320 1.999309 0.999948 48.616497 147.388365 0.583786 0.347972 -1.137626 0.034651 -0.052114 -0.108324 0.125103 -0.048012 0.018399 -0.008699 0.040219 0.175159 -0.081310 0.013787 0.067523 16.932595 16.804904 3.682625 1.071693 23.651006 -1.473688 10.341874 -0.008476 71 P 4.133432 15.525024 10.887549 1.331499 66.750036 0.98649395E+03 0.28095371E+05 13.010784 9.671885 0.560415 1.962891 0.999945 47.099277 142.802206 0.604793 0.355598 -1.121610 0.077116 0.018399 -0.090342 0.120196 0.005977 0.024476 0.010260 0.078055 0.207375 -0.074561 -0.003675 0.078236 16.606069 14.847888 2.012918 0.953616 26.575125 -1.040989 8.395194 -0.000130 72 P 7.391879 11.271977 10.815238 1.173786 81.045089 0.14290781E+04 0.44429043E+05 14.568313 11.557189 0.570423 1.937236 0.999805 51.871393 161.657765 0.562102 0.350493 -1.131309 -0.036672 0.123834 0.107068 0.167759 0.061530 -0.026960 0.005065 -0.015130 -0.075927 -0.064158 -0.012519 0.076676 17.590337 21.934049 -2.092485 3.783566 14.894546 -4.997468 15.942417 0.003084 73 P 12.295077 20.377585 11.098947 1.246515 71.664089 0.12374612E+04 0.37080767E+05 13.394145 10.743188 0.628954 1.967806 0.999969 49.309814 150.459636 0.584417 0.349757 -1.132850 -0.026718 -0.044020 -0.052462 0.073511 0.065934 -0.019198 0.000759 -0.038411 -0.183746 -0.069822 -0.030223 0.100045 15.654396 20.027719 -3.852483 -1.209440 17.108335 -0.263230 9.827134 -0.000537 74 P 5.174811 19.616109 7.407414 1.221785 73.320133 0.12787635E+04 0.38570120E+05 13.587885 10.920631 0.655868 1.974712 0.999917 49.537745 150.830628 0.580643 0.349733 -1.134752 0.055300 0.016011 0.058829 0.082312 0.045724 -0.027301 -0.031533 -0.117370 -0.203424 -0.081593 -0.034898 0.116491 15.767474 20.370984 -4.595038 -0.395172 16.769210 -1.811608 10.162228 -0.004696 75 P 5.954587 26.909155 12.184345 1.247545 75.603886 0.12814013E+04 0.38618546E+05 13.852032 10.903052 0.712394 1.999532 0.999955 48.569057 147.185124 0.584189 0.347890 -1.137754 0.035478 -0.109336 0.051874 0.126111 0.018080 0.048241 0.008258 -0.066473 -0.146798 -0.081179 0.014509 0.066670 16.915885 16.788649 1.070801 -3.677314 10.333355 1.471255 23.625651 -0.008479 76 P 16.662046 29.334145 21.368166 1.329481 66.949268 0.99006676E+03 0.28227039E+05 13.045569 9.696837 0.554819 1.960826 0.999955 47.185232 143.211909 0.603224 0.356145 -1.121003 0.078429 -0.088537 -0.018138 0.119662 0.023135 -0.005926 -0.010041 -0.064251 -0.221291 -0.074710 -0.002617 0.077327 16.654390 14.880410 0.959881 -2.012855 8.415048 1.041660 26.667712 -0.000071 77 P 9.897588 29.261835 25.621213 1.175391 80.787075 0.14235654E+04 0.44202946E+05 14.524753 11.524793 0.578842 1.940259 0.999810 51.740839 161.008767 0.563783 0.349881 -1.132110 -0.037435 0.107597 -0.123684 0.168156 -0.026829 -0.060521 -0.004734 0.031315 0.059219 -0.063064 -0.012735 0.075799 17.534041 21.854645 3.765320 2.079946 15.894628 4.980447 14.852850 0.004570 78 P 14.800795 29.545543 16.515605 1.247124 71.546823 0.12347592E+04 0.36971353E+05 13.366363 10.720404 0.634064 1.969456 0.999965 49.254711 150.124478 0.586073 0.349037 -1.133686 -0.026049 -0.052855 0.043426 0.073199 -0.018287 -0.065784 -0.000725 0.070129 0.149558 -0.068340 -0.031047 0.099387 15.622050 19.981613 -1.207232 3.842945 9.809987 0.260692 17.074549 -0.000548 79 P 7.680528 25.854010 17.277080 1.222105 73.148799 0.12747431E+04 0.38410746E+05 13.555303 10.893665 0.660378 1.976555 0.999926 49.461382 150.422971 0.582263 0.349105 -1.135494 0.055036 0.059175 -0.017098 0.082601 -0.026764 -0.046602 0.031989 0.041230 0.273223 -0.079849 -0.036071 0.115920 15.729729 20.319899 -0.393246 4.581144 10.140692 1.807067 16.728595 -0.004682 80 P 10.966039 28.430630 6.262250 1.246944 75.635208 0.12820514E+04 0.38644720E+05 13.857530 10.907071 0.714875 2.000255 0.999945 48.585497 147.268412 0.583955 0.347970 -1.137639 0.035845 0.109157 -0.050665 0.125567 -0.018216 -0.048518 0.009377 -0.067058 -0.150058 -0.082073 0.014161 0.067913 16.922972 16.798812 -1.072000 3.679520 10.337275 1.473240 23.632829 -0.008489 81 P 16.662041 26.005643 33.971617 1.330537 66.931479 0.98968344E+03 0.28214760E+05 13.045023 9.695932 0.557023 1.961352 0.999960 47.177971 143.209320 0.603131 0.356217 -1.120892 0.077552 0.090879 0.017961 0.120814 -0.024153 0.005114 -0.010010 -0.063247 -0.219540 -0.074040 -0.003165 0.077205 16.653703 14.881672 -0.957898 2.017137 8.414781 1.043493 26.664657 -0.000142 82 P 9.897588 26.077953 29.718571 1.172226 80.959043 0.14281297E+04 0.44380602E+05 14.548354 11.547166 0.577449 1.939565 0.999800 51.805705 161.280981 0.562945 0.350118 -1.131908 -0.035502 -0.107266 0.123321 0.167255 0.025613 0.059211 -0.005491 0.027451 0.058951 -0.062017 -0.011246 0.073264 17.560127 21.893083 -3.770779 -2.083320 15.916669 4.988144 14.870628 -0.003195 83 P 9.789354 25.794242 1.930990 1.248575 71.506755 0.12338185E+04 0.36938751E+05 13.365956 10.719832 0.635391 1.969893 0.999963 49.235295 150.090822 0.585759 0.349266 -1.133421 -0.027760 0.052323 -0.043474 0.073473 0.019925 0.064908 -0.000604 0.072895 0.149081 -0.070109 -0.029011 0.099120 15.621685 19.983771 1.207139 -3.841267 9.810052 0.261311 17.071232 -0.000510 84 P 12.691984 29.485775 1.169514 1.220422 73.353156 0.12793873E+04 0.38594501E+05 13.592468 10.923587 0.654191 1.974310 0.999916 49.556361 150.909168 0.580528 0.349752 -1.134712 0.055618 -0.058248 0.015705 0.082054 0.026553 0.044628 0.032507 0.041853 0.275677 -0.080493 -0.035021 0.115514 15.773782 20.382000 0.396844 -4.597044 10.164569 1.812197 16.774777 -0.004670 85 P 11.585451 28.430630 12.184345 1.246193 75.699699 0.12834597E+04 0.38698191E+05 13.865244 10.913085 0.712320 1.999309 0.999948 48.616487 147.388325 0.583786 0.347972 -1.137626 -0.034651 0.108325 0.052114 0.125103 0.018399 -0.048011 -0.008696 -0.067471 -0.147910 -0.081310 0.013788 0.067523 16.932622 16.804917 1.071700 3.682625 10.341871 -1.473692 23.651078 -0.008477 86 P 10.900884 26.005642 21.368166 1.331672 66.749480 0.98643128E+03 0.28093428E+05 13.011081 9.671800 0.560090 1.962796 0.999946 47.099358 142.806827 0.604768 0.355614 -1.121585 -0.077132 0.090339 -0.018378 0.120201 0.024398 0.005942 0.010250 -0.064581 -0.220832 -0.074577 -0.003588 0.078165 16.606688 14.848613 0.953756 2.013371 8.395368 -1.041255 26.576083 -0.000069 87 P 7.642437 26.077953 25.621213 1.172940 81.047143 0.14294435E+04 0.44441132E+05 14.566936 11.557654 0.571859 1.937715 0.999804 51.866849 161.619832 0.562192 0.350432 -1.131413 0.036605 -0.106859 -0.123743 0.167545 -0.026754 0.061642 0.004917 0.030336 0.059987 -0.063992 -0.012707 0.076700 17.587299 21.930337 3.780579 -2.091531 15.938384 -4.995760 14.893178 0.004562 88 P 12.762139 25.794243 16.515605 1.246494 71.664451 0.12374733E+04 0.37081177E+05 13.394148 10.743213 0.628992 1.967816 0.999969 49.309863 150.459304 0.584419 0.349755 -1.132853 0.026721 0.052457 0.044012 0.073503 -0.019199 0.065938 0.000752 0.072674 0.149491 -0.069823 -0.030228 0.100052 15.654387 20.027647 -1.209413 -3.852487 9.827139 -0.263241 17.108376 -0.000552 89 P 9.859505 29.485776 17.277080 1.221762 73.320965 0.12787792E+04 0.38570700E+05 13.587993 10.920700 0.655870 1.974714 0.999916 49.537898 150.831137 0.580641 0.349733 -1.134752 -0.055303 -0.058818 -0.016003 0.082305 -0.027298 0.045704 -0.031530 0.043024 0.277828 -0.081600 -0.034892 0.116492 15.767686 20.371163 -0.395188 -4.595273 10.162302 -1.811671 16.769594 -0.004715 90 P 6.574005 26.909155 6.262250 1.246822 75.608621 0.12813728E+04 0.38617009E+05 13.851114 10.901572 0.710085 1.998942 0.999945 48.572430 147.188292 0.584344 0.347804 -1.137838 -0.034708 -0.109437 -0.051928 0.126007 -0.017679 0.047542 -0.008034 -0.067136 -0.146628 -0.080603 0.014164 0.066439 16.915448 16.790257 -1.071460 -3.678563 10.332533 -1.471660 23.623553 -0.008461 91 P 10.900877 29.334146 33.971617 1.330817 66.696998 0.98553092E+03 0.28057899E+05 12.995898 9.660543 0.560830 1.963114 0.999953 47.083565 142.675990 0.605839 0.355111 -1.122122 -0.078323 -0.090936 0.017999 0.121358 -0.024627 -0.004763 0.010607 -0.062569 -0.217696 -0.073477 -0.003517 0.076994 16.585957 14.834068 -0.950321 -2.015021 8.386632 -1.041636 26.537171 -0.000144 92 P 17.665334 29.261835 29.718571 1.173817 80.839421 0.14251060E+04 0.44259927E+05 14.529287 11.530495 0.582937 1.941467 0.999806 51.752361 161.027681 0.563719 0.349848 -1.132209 0.035831 0.107689 0.123526 0.167748 0.025988 -0.059387 0.005783 0.026888 0.058678 -0.062608 -0.010691 0.073298 17.538196 21.870080 -3.762916 2.078233 15.892633 -4.979491 14.851874 -0.003208 93 P 7.750694 29.545542 1.930990 1.247315 71.620927 0.12363244E+04 0.37035261E+05 13.382736 10.732957 0.632785 1.968941 0.999966 49.293961 150.349165 0.585175 0.349412 -1.133220 0.027491 -0.052663 -0.043544 0.073656 0.018456 -0.066165 0.001089 0.071207 0.147938 -0.068789 -0.030889 0.099679 15.641742 20.012874 1.208743 3.847748 9.819929 -0.262982 17.092425 -0.000495 94 P 4.848064 25.854009 1.169514 1.222525 73.170520 0.12752140E+04 0.38431966E+05 13.562920 10.899555 0.659414 1.976213 0.999910 49.471788 150.512913 0.581743 0.349354 -1.135189 -0.055049 0.058401 0.016205 0.081876 0.026385 -0.044787 -0.032506 0.041214 0.273172 -0.079731 -0.035196 0.114927 15.738835 20.333335 0.392695 4.584278 10.146703 -1.808822 16.736468 -0.004663 95 P 14.091177 30.630940 8.462560 1.246944 75.635204 0.12820515E+04 0.38644723E+05 13.857529 10.907072 0.714875 2.000255 0.999945 48.585498 147.268415 0.583955 0.347970 -1.137639 -0.035845 0.050665 -0.109157 0.125567 -0.048517 -0.018216 0.009378 0.041500 0.175616 -0.082073 0.014161 0.067913 16.922964 16.798817 3.679527 -1.072012 23.632789 1.473224 10.337286 -0.008489 96 P 8.395175 2.921573 10.887549 1.330534 66.931269 0.98968165E+03 0.28214696E+05 13.045002 9.695927 0.557023 1.961354 0.999960 47.177861 143.208959 0.603131 0.356217 -1.120892 -0.077548 -0.017955 -0.090877 0.120809 0.005122 -0.024166 -0.010008 0.078122 0.204601 -0.074022 -0.003179 0.077201 16.653639 14.881612 2.017191 -0.957919 26.664551 1.043476 8.414754 -0.000133 97 P 5.136728 7.174619 10.815238 1.172157 80.958787 0.14281778E+04 0.44382305E+05 14.548355 11.547441 0.577438 1.939582 0.999799 51.804589 161.275892 0.562935 0.350123 -1.131908 0.035511 -0.123310 0.107254 0.167242 0.059299 0.025612 -0.005453 -0.015713 -0.070561 -0.062057 -0.011284 0.073341 17.559908 21.893137 -2.082895 -3.770664 14.870231 4.987987 15.916356 -0.003109 98 P 15.267862 34.962200 11.098947 1.248576 71.506696 0.12338175E+04 0.36938712E+05 13.365951 10.719829 0.635388 1.969893 0.999963 49.235269 150.090724 0.585759 0.349266 -1.133421 0.027760 0.043475 -0.052323 0.073474 0.064908 0.019925 -0.000604 -0.038094 -0.183880 -0.070109 -0.029011 0.099120 15.621665 19.983750 -3.841255 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-0.715434 2.346222 0.998031 4.874710 12.823894 0.554555 0.893714 -0.818758 0.011613 0.065001 0.089884 0.111531 -0.004698 0.004701 0.005857 -0.004259 -0.001042 -0.010285 0.003202 0.007083 2.466890 2.178465 -0.021130 -0.094414 2.287492 0.371357 2.934713 0.011601 189 H 10.554102 1.239613 24.607757 -0.086008 2.866910 0.29163181E+02 0.37480853E+03 2.694571 2.634153 -0.791284 2.294902 0.997349 5.157262 13.848314 0.534137 0.892233 -0.818866 0.069941 0.054666 -0.089070 0.125752 -0.004313 -0.009646 -0.013658 0.015357 0.010683 -0.021063 0.004707 0.016356 2.679113 2.625170 0.104901 -0.452334 2.367567 0.019942 3.044600 0.012938 190 H 7.337747 11.872230 27.315717 -0.107849 2.619511 0.27447340E+02 0.35345636E+03 2.709347 2.698922 -0.763015 2.328888 0.996448 5.327214 15.143489 0.477924 0.995203 -0.783267 0.065418 -0.020345 -0.093225 0.115691 -0.006484 -0.006160 0.001198 0.001630 0.029259 -0.011929 -0.000871 0.012799 2.746680 2.994754 -0.122357 -0.515456 2.535524 0.213288 2.709763 -0.000327 191 H 6.747395 21.778052 25.378825 -0.153934 2.428921 0.22906319E+02 0.28108766E+03 2.540970 2.443543 -1.196350 2.170832 0.996116 4.963442 13.637850 0.510627 0.977498 -0.789172 0.074640 0.058446 -0.002504 0.094834 0.008447 -0.011596 -0.010722 0.013710 -0.029947 -0.018384 -0.004557 0.022941 2.585634 2.709230 0.301774 -0.386154 2.575320 -0.319918 2.472352 0.000433 192 H 12.480491 26.983681 26.290086 -0.108257 2.721981 0.28595024E+02 0.37848017E+03 2.905624 2.845485 -1.339799 2.048456 0.992855 6.294228 19.187837 0.435813 1.061826 -0.757539 0.016087 0.115164 -0.040630 0.123176 0.002337 -0.001792 0.003099 -0.011120 -0.040191 -0.014047 0.001040 0.013007 2.993783 2.823770 -0.240685 0.119145 3.626860 0.210900 2.530721 0.004403 193 H 7.643445 15.978442 24.500767 -0.089855 2.532046 0.24932567E+02 0.30803953E+03 2.481394 2.437635 -0.713953 2.346854 0.998015 4.872638 12.817059 0.554709 0.893721 -0.818748 0.011582 -0.064877 -0.089579 0.111209 0.004673 -0.004481 0.005977 -0.004198 0.000189 -0.010170 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2.692523 2.632221 -0.777650 2.299485 0.997376 5.159248 13.848528 0.534791 0.891315 -0.819145 0.069882 0.088997 0.054497 0.125594 0.009637 -0.004141 0.013814 0.002362 -0.028427 -0.021117 0.004631 0.016486 2.677069 2.623151 0.451838 0.104728 3.042183 -0.019970 2.365874 0.013175 200 H 9.843472 9.577474 30.318823 -0.107678 2.619114 0.27443182E+02 0.35340608E+03 2.709777 2.699323 -0.766218 2.327324 0.996480 5.326045 15.142565 0.477705 0.995650 -0.783142 0.064930 0.092924 -0.019870 0.115090 0.006347 -0.006708 -0.001375 -0.013781 -0.017629 -0.012185 -0.000922 0.013107 2.747137 2.995378 0.515704 -0.122422 2.710197 -0.213336 2.535836 0.001639 201 H 4.241684 11.514365 3.331455 -0.153001 2.421622 0.22824684E+02 0.27988039E+03 2.537942 2.440930 -1.203183 2.168975 0.996117 4.954941 13.616546 0.510271 0.978898 -0.788765 0.074219 0.002530 0.058314 0.094421 0.011519 0.008587 0.010468 0.021930 -0.006064 -0.018136 -0.004810 0.022947 2.582460 2.705439 0.384870 0.300846 2.469462 0.319078 2.572479 0.000730 202 H 9.974781 10.603103 8.537084 -0.107715 2.713450 0.28476021E+02 0.37646201E+03 2.898338 2.838647 -1.279500 2.073252 0.993040 6.279094 19.122098 0.436606 1.061145 -0.757762 0.016385 0.040483 0.114988 0.123003 0.001842 0.002001 -0.003222 0.015037 0.036870 -0.014332 0.001376 0.012956 2.985992 2.816557 -0.118619 -0.239512 2.524809 -0.210113 3.616611 0.004913 203 H 10.149167 12.392425 34.425035 -0.090625 2.539019 0.25018927E+02 0.30936196E+03 2.485670 2.441609 -0.713444 2.346543 0.997996 4.879053 12.837628 0.554362 0.893542 -0.818820 0.011287 0.089777 -0.065164 0.111506 0.004662 0.004564 -0.005853 -0.001925 0.006424 -0.010158 0.003126 0.007032 2.469625 2.180545 -0.094600 0.021150 2.938473 -0.372197 2.289857 0.010439 204 H 8.048369 6.161165 35.653578 -0.085447 2.860854 0.29084670E+02 0.37353855E+03 2.689899 2.629828 -0.782953 2.298085 0.997341 5.154529 13.835038 0.534827 0.891706 -0.819007 0.069712 -0.088856 -0.054551 0.125423 -0.009665 0.004234 0.013775 0.002524 -0.028366 -0.021149 0.004717 0.016431 2.674444 2.620727 -0.450705 -0.104581 3.038582 -0.019925 2.364023 0.012860 205 H 7.696569 9.577474 25.020961 -0.107849 2.619510 0.27447319E+02 0.35345606E+03 2.709347 2.698922 -0.763016 2.328888 0.996448 5.327212 15.143488 0.477924 0.995204 -0.783267 -0.065419 0.093225 0.020344 0.115691 -0.006160 -0.006484 0.001198 -0.013814 -0.017074 -0.011929 -0.000870 0.012799 2.746680 2.994754 -0.515457 -0.122357 2.709765 0.213288 2.535522 -0.000328 206 H 8.286921 11.514366 15.115140 -0.153686 2.426870 0.22882016E+02 0.28071908E+03 2.539809 2.442477 -1.195692 2.171325 0.996117 4.960742 13.629383 0.510658 0.977683 -0.789123 -0.074675 0.002527 -0.058446 0.094861 -0.011622 0.008441 -0.010695 0.021837 -0.005549 -0.018378 -0.004565 0.022943 2.584436 2.707910 -0.385875 0.301610 2.471228 -0.319708 2.574170 0.000743 207 H 12.576725 10.603103 9.909511 -0.108013 2.719683 0.28564803E+02 0.37798755E+03 2.904311 2.844264 -1.339922 2.048607 0.992848 6.291162 19.177351 0.435833 1.062038 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42.976502 0.68734317E+03 0.17569732E+05 9.849920 8.158964 0.046712 2.046928 0.996165 29.462493 79.855177 0.659761 0.363185 -1.135712 -0.021031 -0.026863 -0.070220 0.078069 0.000958 -0.002420 0.017041 0.007543 0.011624 -0.018859 0.001952 0.016907 12.003223 20.335266 -3.283390 -1.543780 8.741719 1.077959 6.932682 0.073360 442 O 15.503395 30.916495 26.799950 -0.626722 33.869917 0.59704178E+03 0.14740378E+05 8.323217 7.615759 0.062661 2.070235 0.994592 28.471473 75.957055 0.681003 0.364295 -1.134311 0.033628 0.094862 -0.046406 0.110829 0.008321 -0.001241 0.018011 -0.023032 0.044800 -0.023244 -0.005403 0.028647 8.874254 7.597384 1.346389 1.263840 9.240138 3.199980 9.785241 0.063620 443 O 15.450275 29.540747 24.654611 -0.645479 38.482823 0.59013313E+03 0.14483200E+05 9.046938 7.468441 0.291929 2.135593 0.997618 28.360543 74.687457 0.704126 0.354439 -1.145608 -0.033302 0.023099 -0.030878 0.050951 0.028401 -0.022471 0.032160 0.030859 -0.091910 -0.063580 0.015790 0.047790 10.799751 12.295748 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-0.025453 -0.008054 0.033507 10.142672 14.080790 0.121178 4.158722 8.479704 0.223268 7.867521 0.017192 455 O 12.489513 20.151062 29.381736 -0.651136 39.875610 0.52868677E+03 0.12624998E+05 9.333639 7.063498 0.291972 2.152396 0.996840 27.631514 71.809306 0.724771 0.353893 -1.145900 0.089701 0.000022 -0.009568 0.090210 0.000106 0.008074 0.005590 -0.011673 -0.051664 -0.020854 0.005253 0.015601 12.410352 8.401026 -4.300247 0.128265 23.135734 1.024977 5.694296 0.048410 456 O 13.387562 25.593914 29.349639 -0.677099 43.102579 0.68970004E+03 0.17646797E+05 9.872886 8.175876 0.035605 2.043302 0.995922 29.502708 80.027865 0.658659 0.363446 -1.135397 -0.023839 0.026711 0.070058 0.078676 -0.000532 0.001628 0.016971 0.005025 0.012274 -0.017857 0.000522 0.017335 12.033522 20.392308 3.292167 1.549540 8.759309 1.081601 6.948948 0.085392 457 O 15.503397 24.423293 28.539833 -0.627510 33.926806 0.59825998E+03 0.14778647E+05 8.334756 7.625166 0.058302 2.068611 0.994555 28.492372 76.045042 0.680333 0.364452 -1.134138 0.033508 -0.095301 0.045953 0.110981 -0.008676 0.001860 0.017909 -0.022604 0.043712 -0.023467 -0.004801 0.028268 8.887753 7.608669 -1.350591 -1.268457 9.253383 3.206763 9.801207 0.060949 458 O 15.450274 25.799041 30.685172 -0.645788 38.523847 0.59078807E+03 0.14503410E+05 9.054120 7.472944 0.290148 2.134965 0.997593 28.372466 74.731452 0.703857 0.354473 -1.145571 -0.033496 -0.022898 0.031222 0.051197 -0.028529 0.021947 0.031493 0.029013 -0.091035 -0.062528 0.015258 0.047270 10.810100 12.305678 2.527094 5.357098 6.721584 2.246341 13.403037 0.129134 459 O 10.550084 15.497724 28.734998 -0.675859 33.762303 0.61974367E+03 0.15423602E+05 8.220432 7.697524 0.233623 2.103501 0.997964 29.150435 77.738622 0.686454 0.358526 -1.140374 0.063744 -0.059686 0.029229 0.092087 -0.013813 -0.015339 -0.002275 0.008864 -0.059635 -0.027413 0.000154 0.027259 8.514140 8.032829 -1.784832 -1.612444 9.665141 2.399069 7.844449 0.119965 460 O 10.262426 17.920869 29.316435 -0.691966 40.432186 0.62825378E+03 0.15711228E+05 9.436597 7.769912 0.105719 2.059157 0.997407 29.496111 79.219908 0.679677 0.360353 -1.137300 -0.044333 0.044233 -0.001469 0.062643 0.005936 -0.018176 -0.004479 0.048264 -0.082281 -0.032523 -0.010920 0.043444 11.388517 12.691814 6.075653 -1.102369 15.741262 -0.659587 5.732476 0.080419 461 O 8.313974 16.476501 29.403872 -0.694591 42.541027 0.64869949E+03 0.16340088E+05 9.747190 7.901260 0.165222 2.080395 0.997237 29.409750 79.070392 0.673775 0.360895 -1.137767 -0.030695 0.052437 0.029178 0.067403 0.011367 -0.006218 0.002396 -0.048444 -0.087099 -0.031323 -0.009964 0.041287 11.548294 20.167821 3.458318 1.459165 8.311764 0.767013 6.165295 0.098462 462 O 12.117665 18.354364 26.810280 -0.667705 34.999593 0.65616287E+03 0.16590618E+05 8.491438 7.976518 0.015189 2.031976 0.996223 29.593730 79.954446 0.666206 0.363619 -1.134589 -0.019713 0.061096 -0.015945 0.066148 0.021978 -0.028284 0.022760 -0.023510 -0.054163 -0.053100 0.018242 0.034858 8.705014 7.580271 -1.186232 -1.470070 10.188181 2.716361 8.346591 0.142452 463 O 14.159331 17.284461 25.762514 -0.638803 36.435418 0.54700727E+03 0.13211871E+05 8.780958 7.239422 0.092549 2.080424 0.996766 28.040902 73.975265 0.705812 0.359291 -1.138319 0.038193 -0.062312 -0.024062 0.076945 -0.001877 -0.004689 0.007620 -0.075579 -0.134973 -0.046208 -0.014690 0.060898 10.217134 17.276005 3.236939 0.296405 7.804613 0.557803 5.570785 0.103092 464 O 12.257987 15.889899 26.190475 -0.612396 33.638823 0.52017393E+03 0.12364315E+05 8.233638 6.997399 0.427672 2.195329 0.998153 27.325603 70.717502 0.730010 0.352985 -1.147295 0.059407 -0.069141 -0.013267 0.092117 -0.017860 -0.025271 0.009212 0.032385 -0.041186 -0.026592 -0.016963 0.043555 9.662562 10.522055 4.729253 -1.152963 13.098582 -1.073408 5.367049 0.181318 465 F 10.022883 28.013737 9.567142 -0.566024 31.598522 0.54001844E+03 0.12780736E+05 7.833627 7.141988 0.266973 2.192594 0.996519 24.418301 60.302502 0.730631 0.354210 -1.162085 -0.000546 -0.048524 -0.048259 0.068439 0.003383 -0.004050 -0.001805 0.031764 -0.031103 -0.012348 -0.009625 0.021973 8.964551 11.341876 2.491288 -2.491260 7.775919 -1.027429 7.775858 0.002127 466 F 5.011433 27.326048 8.879453 -0.566024 31.598524 0.54001854E+03 0.12780739E+05 7.833627 7.141988 0.266973 2.192594 0.996519 24.418304 60.302510 0.730631 0.354210 -1.162085 0.000546 0.048259 0.048524 0.068439 -0.004051 0.003383 -0.001805 0.031433 -0.032094 -0.012348 -0.009625 0.021973 8.964549 11.341875 -2.491252 2.491290 7.775842 -1.027426 7.775929 0.002127 467 F 7.517158 27.326048 9.567142 -0.565393 31.572161 0.53945506E+03 0.12764201E+05 7.830067 7.138905 0.147387 2.160023 0.997320 24.405657 60.265713 0.730682 0.354274 -1.162021 -0.000000 0.048410 -0.048410 0.068462 0.003738 0.003738 0.002245 0.031937 -0.031936 -0.012891 -0.009313 0.022204 8.960279 11.336558 2.489988 2.489989 7.772134 1.027249 7.772146 0.002136 468 F 12.528608 28.013737 8.879453 -0.565571 31.595340 0.53995647E+03 0.12779374E+05 7.834903 7.143090 0.256844 2.189409 0.996473 24.411989 60.294422 0.730315 0.354360 -1.161919 -0.000000 -0.048422 0.048422 0.068480 -0.003964 -0.003964 0.002185 0.031708 -0.031708 -0.012754 -0.009413 0.022167 8.966174 11.343157 -2.492057 -2.492061 7.777677 1.028204 7.777689 0.002133 469 F 10.022883 8.879455 27.326047 -0.566024 31.596539 0.53997682E+03 0.12779486E+05 7.833244 7.141674 0.267130 2.192655 0.996521 24.417740 60.300195 0.730654 0.354206 -1.162090 0.000496 0.048471 0.048230 0.068380 0.003364 -0.004033 -0.001807 0.031853 -0.031108 -0.012374 -0.009634 0.022008 8.964099 11.341152 2.490946 -2.490968 7.775691 -1.027209 7.775453 -0.001236 470 F 15.034333 9.567144 28.013736 -0.566023 31.596532 0.53997673E+03 0.12779483E+05 7.833242 7.141673 0.267129 2.192655 0.996521 24.417739 60.300190 0.730654 0.354206 -1.162090 -0.000496 -0.048230 -0.048471 0.068380 -0.004033 0.003364 -0.001807 0.031480 -0.032226 -0.012374 -0.009634 0.022008 8.964099 11.341156 -2.490974 2.490944 7.775462 -1.027207 7.775678 -0.001237 471 F 12.528608 9.567144 27.326047 -0.565287 31.569413 0.53939486E+03 0.12762412E+05 7.829605 7.138498 0.147351 2.160024 0.997320 24.404599 60.262105 0.730705 0.354273 -1.162022 -0.000000 -0.048422 0.048422 0.068480 0.003743 0.003743 0.002235 0.031969 -0.031969 -0.012892 -0.009336 0.022227 8.959759 11.335545 2.489785 2.489783 7.771872 1.027196 7.771861 0.002004 472 F 7.517158 8.879455 28.013736 -0.566231 31.616728 0.54037371E+03 0.12791766E+05 7.838464 7.145830 0.256867 2.189275 0.996471 24.419925 60.320683 0.730176 0.354358 -1.161916 -0.000000 0.048525 -0.048525 0.068625 -0.003879 -0.003879 0.002158 0.031638 -0.031638 -0.012704 -0.009376 0.022080 8.970842 11.349639 -2.494066 -2.494057 7.781451 1.029209 7.781436 0.005526 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 24.996783 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= 1370090 The rms potential error without charges in kcal/mol is= 5.10072 The rms potential error with partial charges in kcal/mol is= 1.95107 The RRMSE value at monopole order= 0.38251 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.94374 The RRMSE value at monopole order with cloud penetration is= 0.38107 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.50381 The RRMSE value at dipole order= 0.09877 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.48745 The RRMSE value at dipole order with cloud penetration= 0.09557 ****************************************************** 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.