104 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 11.020000 0.000000 0.000000 }, { 0.000000 12.828000 0.000000 }, { 0.000000 0.000000 12.828000 }] Ag 0.000000 2.011430 2.011430 0.281347 Ag 5.510000 10.816570 10.816570 0.281347 Ag 2.755000 4.402570 8.425430 0.281347 Ag 8.265000 8.425430 4.402570 0.281347 H 10.405084 6.203621 5.069626 0.117511 H 7.887014 6.348577 2.057611 0.098472 H 8.605518 4.269158 1.361051 0.117538 H 4.895084 6.624379 7.758374 0.117511 H 2.377014 6.479423 10.770389 0.098472 H 3.095518 8.558842 11.466949 0.117538 H 2.140084 1.344374 12.617621 0.117511 H 10.642014 4.356389 12.762577 0.098471 H 0.340518 5.052949 10.683158 0.117537 H 7.650084 11.483626 0.210379 0.117511 H 5.132014 8.471611 0.065423 0.098472 H 5.850518 7.775051 2.144842 0.117537 H 3.369916 0.210379 11.483626 0.117511 H 5.887986 0.065423 8.471611 0.098472 H 5.169482 2.144842 7.775051 0.117538 H 8.879916 12.617621 1.344374 0.117511 H 0.377986 12.762577 4.356389 0.098472 H 10.679482 10.683158 5.052949 0.117538 H 0.614916 5.069626 6.203621 0.117511 H 3.132986 2.057611 6.348577 0.098472 H 2.414482 1.361051 4.269158 0.117538 H 6.124916 7.758374 6.624379 0.117511 H 8.642986 10.770389 6.479423 0.098472 H 7.924482 11.466949 8.558842 0.117538 C 10.471204 4.581777 3.859176 0.139120 C 10.020486 5.814034 4.293532 0.023893 C 8.558132 5.898314 2.556877 0.059867 C 8.997830 4.657719 2.133296 0.063925 C 4.961204 8.246223 8.968824 0.139120 C 4.510486 7.013966 8.534468 0.023893 C 3.048132 6.929686 10.271123 0.059867 C 3.487830 8.170281 10.694704 0.063925 C 2.206204 2.554824 10.995777 0.139120 C 1.755486 2.120468 12.228034 0.023893 C 0.293132 3.857123 12.312314 0.059867 C 0.732830 4.280704 11.071719 0.063925 C 7.716204 10.273176 1.832223 0.139120 C 7.265486 10.707532 0.599966 0.023893 C 5.803132 8.970877 0.515686 0.059867 C 6.242830 8.547296 1.756281 0.063925 C 3.303796 1.832223 10.273176 0.139120 C 3.754514 0.599966 10.707532 0.023893 C 5.216868 0.515686 8.970877 0.059867 C 4.777170 1.756281 8.547296 0.063925 C 8.813796 10.995777 2.554824 0.139120 C 9.264514 12.228034 2.120468 0.023893 C 10.726868 12.312314 3.857123 0.059867 C 10.287170 11.071719 4.280704 0.063925 C 0.548796 3.859176 4.581777 0.139120 C 0.999514 4.293532 5.814034 0.023893 C 2.461868 2.556877 5.898314 0.059867 C 2.022170 2.133296 4.657719 0.063925 C 6.058796 8.968824 8.246223 0.139120 C 6.509514 8.534468 7.013966 0.023893 C 7.971868 10.271123 6.929686 0.059867 C 7.532170 10.694704 8.170281 0.063925 N 9.952603 3.992458 2.775979 -0.196589 N 9.050726 6.471341 3.639175 -0.119016 N 4.442603 8.835542 10.052021 -0.196588 N 3.540726 6.356659 9.188825 -0.119016 N 1.687603 3.638021 10.406458 -0.196589 N 0.785726 2.774825 0.057341 -0.119016 N 7.197603 9.189979 2.421542 -0.196589 N 6.295726 10.053175 12.770659 -0.119016 N 3.822397 2.421542 9.189979 -0.196589 N 4.724274 12.770659 10.053175 -0.119015 N 9.332397 10.406458 3.638021 -0.196589 N 10.234274 0.057341 2.774825 -0.119016 N 1.067397 2.775979 3.992458 -0.196589 N 1.969274 3.639175 6.471341 -0.119016 N 6.577397 10.052021 8.835542 -0.196589 N 7.479274 9.188825 6.356659 -0.119016 P 0.000000 7.897686 7.897686 1.725258 P 5.510000 4.930314 4.930314 1.725258 P 2.755000 11.344314 1.483686 1.725258 P 8.265000 1.483686 11.344314 1.725258 F 9.899266 8.549990 8.806679 -0.437441 F 10.779764 8.998842 6.802688 -0.437745 F 9.904445 6.993826 7.239225 -0.432837 F 1.120734 8.806679 8.549990 -0.437441 F 0.240236 6.802688 8.998842 -0.437745 F 1.115555 7.239225 6.993826 -0.432837 F 4.389266 4.278010 4.021321 -0.437441 F 5.269764 3.829158 6.025312 -0.437745 F 4.394445 5.834174 5.588775 -0.432837 F 6.630734 4.021321 4.278010 -0.437441 F 5.750236 6.025312 3.829158 -0.437745 F 6.625555 5.588775 5.834174 -0.432837 F 1.634266 10.435321 2.135990 -0.437441 F 2.514764 12.439312 2.584842 -0.437745 F 1.639445 12.002775 0.579826 -0.432837 F 3.875734 10.692010 2.392679 -0.437441 F 2.995236 10.243158 0.388688 -0.437745 F 3.870555 12.248174 0.825225 -0.432837 F 7.144266 2.392679 10.692010 -0.437441 F 8.024764 0.388688 10.243158 -0.437745 F 7.149445 0.825225 12.248174 -0.432837 F 9.385734 2.135990 10.435321 -0.437441 F 8.505236 2.584842 12.439312 -0.437745 F 9.380555 0.579826 12.002775 -0.432837 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 Ag 0.000000 2.011430 2.011430 0.281347 201.287658 0.51265119E+04 0.20135234E+06 26.801296 23.138490 1.751259 2.190914 0.997267 86.191021 228.289061 0.398192 0.391633 -1.198669 0.000000 -0.035885 -0.035885 0.050749 -0.065210 0.065210 0.019345 0.146526 -0.146527 -0.109280 -0.029497 0.138777 30.793967 21.132960 4.451869 -4.451869 35.624471 0.330528 35.624470 0.000023 2 Ag 5.510000 10.816570 10.816570 0.281347 201.287646 0.51265115E+04 0.20135232E+06 26.801295 23.138488 1.751259 2.190914 0.997267 86.191020 228.289053 0.398192 0.391633 -1.198669 0.000000 0.035885 0.035885 0.050749 0.065210 -0.065210 0.019345 0.146527 -0.146527 -0.109280 -0.029497 0.138777 30.793965 21.132960 -4.451869 4.451869 35.624468 0.330527 35.624469 0.000023 3 Ag 2.755000 4.402570 8.425430 0.281347 201.287640 0.51265113E+04 0.20135232E+06 26.801294 23.138488 1.751259 2.190914 0.997267 86.191018 228.289048 0.398192 0.391633 -1.198669 -0.000000 0.035885 -0.035885 0.050749 -0.065210 -0.065210 -0.019345 0.146526 -0.146527 -0.109280 -0.029497 0.138777 30.793965 21.132959 4.451869 4.451869 35.624468 -0.330528 35.624468 0.000023 4 Ag 8.265000 8.425430 4.402570 0.281347 201.287639 0.51265113E+04 0.20135231E+06 26.801294 23.138488 1.751259 2.190914 0.997267 86.191019 228.289048 0.398192 0.391633 -1.198669 0.000000 -0.035885 0.035885 0.050749 0.065210 0.065210 -0.019345 0.146527 -0.146526 -0.109280 -0.029497 0.138777 30.793964 21.132959 -4.451869 -4.451869 35.624466 -0.330527 35.624468 0.000023 5 H 10.405084 6.203621 5.069626 0.117511 1.152950 0.82322055E+01 0.82173490E+02 1.870904 1.715827 -1.359657 2.238880 0.993425 3.781486 11.010810 0.457540 1.341102 -0.694059 0.016788 0.020335 0.035997 0.044622 0.002623 0.005930 0.000639 0.001288 -0.008024 -0.006846 -0.000196 0.007041 1.937183 1.714753 0.036964 0.460834 1.776703 0.409815 2.320094 -0.000001 6 H 7.887014 6.348577 2.057611 0.098472 1.276247 0.90835716E+01 0.91320386E+02 1.882896 1.712859 -1.198838 2.303712 0.995125 3.582319 9.887302 0.503011 1.211206 -0.724514 -0.035020 0.014118 -0.022553 0.043981 -0.002127 0.013571 0.006378 0.000707 0.018869 -0.015211 -0.001648 0.016859 1.979650 2.137406 -0.599840 0.410189 2.017731 -0.329040 1.783812 0.000001 7 H 8.605518 4.269158 1.361051 0.117538 1.159739 0.79932892E+01 0.77974574E+02 1.789421 1.625947 -0.999995 2.415263 0.997680 3.359771 9.189500 0.506244 1.240277 -0.718907 -0.025695 -0.022002 -0.036004 0.049402 -0.006439 0.012432 0.000740 0.003350 0.006160 -0.013682 -0.001043 0.014724 1.877437 1.609107 0.134715 0.297456 1.729002 0.542284 2.294202 0.000001 8 H 4.895084 6.624379 7.758374 0.117511 1.152950 0.82322048E+01 0.82173483E+02 1.870904 1.715827 -1.359657 2.238880 0.993425 3.781486 11.010811 0.457540 1.341102 -0.694059 0.016788 -0.020335 -0.035997 0.044622 -0.002623 -0.005930 0.000639 0.001288 -0.008024 -0.006846 -0.000196 0.007041 1.937183 1.714753 -0.036964 -0.460834 1.776703 0.409815 2.320094 -0.000001 9 H 2.377014 6.479423 10.770389 0.098472 1.276247 0.90835717E+01 0.91320385E+02 1.882896 1.712859 -1.198838 2.303713 0.995125 3.582319 9.887301 0.503011 1.211205 -0.724514 -0.035020 -0.014118 0.022553 0.043981 0.002127 -0.013571 0.006378 0.000707 0.018869 -0.015211 -0.001648 0.016859 1.979650 2.137406 0.599840 -0.410189 2.017730 -0.329040 1.783812 0.000001 10 H 3.095518 8.558842 11.466949 0.117538 1.159739 0.79932890E+01 0.77974575E+02 1.789422 1.625947 -0.999995 2.415263 0.997680 3.359771 9.189501 0.506244 1.240277 -0.718907 -0.025695 0.022002 0.036004 0.049402 0.006439 -0.012432 0.000740 0.003350 0.006160 -0.013682 -0.001043 0.014724 1.877437 1.609108 -0.134715 -0.297456 1.729002 0.542284 2.294202 0.000002 11 H 2.140084 1.344374 12.617621 0.117511 1.152950 0.82322008E+01 0.82173437E+02 1.870904 1.715827 -1.359657 2.238880 0.993425 3.781485 11.010809 0.457539 1.341103 -0.694059 0.016788 -0.035997 0.020335 0.044622 -0.005930 0.002623 -0.000639 0.004656 0.002080 -0.006846 -0.000196 0.007041 1.937183 1.714753 -0.460834 0.036964 2.320094 -0.409815 1.776703 -0.000001 12 H 10.642014 4.356389 12.762577 0.098471 1.276248 0.90835758E+01 0.91320436E+02 1.882897 1.712859 -1.198838 2.303712 0.995125 3.582320 9.887304 0.503011 1.211206 -0.724514 -0.035020 0.022553 0.014118 0.043981 -0.013571 -0.002127 -0.006378 -0.009081 -0.010495 -0.015211 -0.001648 0.016859 1.979650 2.137407 -0.410189 -0.599840 1.783813 0.329040 2.017731 0.000001 13 H 0.340518 5.052949 10.683158 0.117537 1.159740 0.79932930E+01 0.77974621E+02 1.789422 1.625948 -0.999995 2.415262 0.997680 3.359772 9.189503 0.506244 1.240277 -0.718907 -0.025695 0.036004 -0.022002 0.049402 -0.012432 -0.006440 -0.000740 -0.001405 -0.008105 -0.013682 -0.001043 0.014724 1.877438 1.609108 -0.297456 0.134715 2.294203 -0.542284 1.729003 0.000002 14 H 7.650084 11.483626 0.210379 0.117511 1.152950 0.82322041E+01 0.82173476E+02 1.870904 1.715827 -1.359657 2.238880 0.993425 3.781486 11.010812 0.457539 1.341103 -0.694059 0.016788 0.035997 -0.020335 0.044622 0.005930 -0.002623 -0.000639 0.004656 0.002080 -0.006846 -0.000196 0.007041 1.937183 1.714753 0.460834 -0.036964 2.320094 -0.409815 1.776703 -0.000001 15 H 5.132014 8.471611 0.065423 0.098472 1.276248 0.90835728E+01 0.91320404E+02 1.882897 1.712859 -1.198838 2.303712 0.995125 3.582319 9.887303 0.503010 1.211206 -0.724514 -0.035020 -0.022553 -0.014118 0.043981 0.013571 0.002127 -0.006378 -0.009081 -0.010495 -0.015211 -0.001648 0.016859 1.979650 2.137407 0.410189 0.599840 1.783812 0.329040 2.017731 0.000001 16 H 5.850518 7.775051 2.144842 0.117537 1.159739 0.79932886E+01 0.77974572E+02 1.789422 1.625948 -0.999995 2.415263 0.997680 3.359771 9.189502 0.506244 1.240278 -0.718907 -0.025695 -0.036004 0.022002 0.049402 0.012432 0.006440 -0.000740 -0.001405 -0.008105 -0.013682 -0.001043 0.014724 1.877438 1.609108 0.297456 -0.134715 2.294203 -0.542284 1.729003 0.000002 17 H 3.369916 0.210379 11.483626 0.117511 1.152950 0.82322002E+01 0.82173427E+02 1.870903 1.715826 -1.359657 2.238880 0.993425 3.781485 11.010808 0.457540 1.341103 -0.694059 -0.016788 -0.020335 0.035997 0.044622 0.002623 -0.005930 -0.000639 0.001288 -0.008024 -0.006846 -0.000196 0.007041 1.937183 1.714752 0.036964 -0.460834 1.776702 -0.409815 2.320094 -0.000001 18 H 5.887986 0.065423 8.471611 0.098472 1.276247 0.90835719E+01 0.91320383E+02 1.882896 1.712859 -1.198838 2.303712 0.995125 3.582319 9.887299 0.503011 1.211205 -0.724514 0.035020 -0.014118 -0.022553 0.043981 -0.002127 -0.013571 -0.006378 0.000707 0.018869 -0.015211 -0.001648 0.016859 1.979649 2.137406 -0.599839 -0.410189 2.017730 0.329040 1.783812 0.000001 19 H 5.169482 2.144842 7.775051 0.117538 1.159739 0.79932894E+01 0.77974572E+02 1.789421 1.625947 -0.999995 2.415263 0.997680 3.359771 9.189498 0.506244 1.240276 -0.718907 0.025695 0.022002 -0.036004 0.049402 -0.006440 -0.012432 -0.000740 0.003350 0.006160 -0.013682 -0.001043 0.014724 1.877437 1.609107 0.134715 -0.297456 1.729002 -0.542283 2.294201 0.000002 20 H 8.879916 12.617621 1.344374 0.117511 1.152950 0.82322048E+01 0.82173483E+02 1.870904 1.715827 -1.359657 2.238880 0.993425 3.781486 11.010811 0.457540 1.341102 -0.694059 -0.016788 0.020335 -0.035997 0.044622 -0.002623 0.005930 -0.000639 0.001288 -0.008024 -0.006846 -0.000196 0.007041 1.937183 1.714753 -0.036964 0.460834 1.776703 -0.409815 2.320094 -0.000001 21 H 0.377986 12.762577 4.356389 0.098472 1.276248 0.90835720E+01 0.91320383E+02 1.882896 1.712859 -1.198838 2.303712 0.995125 3.582319 9.887299 0.503011 1.211205 -0.724514 0.035020 0.014118 0.022553 0.043981 0.002127 0.013571 -0.006378 0.000707 0.018869 -0.015211 -0.001648 0.016859 1.979649 2.137406 0.599840 0.410189 2.017730 0.329040 1.783812 0.000001 22 H 10.679482 10.683158 5.052949 0.117538 1.159738 0.79932848E+01 0.77974526E+02 1.789421 1.625947 -0.999995 2.415263 0.997680 3.359770 9.189499 0.506244 1.240277 -0.718907 0.025695 -0.022002 0.036004 0.049402 0.006439 0.012432 -0.000740 0.003350 0.006160 -0.013682 -0.001043 0.014724 1.877437 1.609108 -0.134715 0.297456 1.729002 -0.542284 2.294202 0.000002 23 H 0.614916 5.069626 6.203621 0.117511 1.152950 0.82322048E+01 0.82173483E+02 1.870904 1.715827 -1.359657 2.238880 0.993425 3.781486 11.010811 0.457540 1.341102 -0.694059 -0.016788 0.035997 0.020335 0.044622 -0.005930 -0.002623 0.000639 0.004656 0.002080 -0.006846 -0.000196 0.007041 1.937183 1.714753 -0.460834 -0.036964 2.320094 0.409815 1.776703 -0.000001 24 H 3.132986 2.057611 6.348577 0.098472 1.276248 0.90835764E+01 0.91320438E+02 1.882896 1.712859 -1.198839 2.303712 0.995125 3.582320 9.887302 0.503011 1.211205 -0.724514 0.035020 -0.022553 0.014118 0.043981 -0.013571 0.002127 0.006378 -0.009081 -0.010495 -0.015211 -0.001648 0.016859 1.979649 2.137406 -0.410189 0.599840 1.783812 -0.329040 2.017730 0.000001 25 H 2.414482 1.361051 4.269158 0.117538 1.159739 0.79932905E+01 0.77974589E+02 1.789421 1.625947 -0.999995 2.415262 0.997680 3.359771 9.189500 0.506244 1.240277 -0.718907 0.025695 -0.036004 -0.022002 0.049402 -0.012432 0.006439 0.000740 -0.001405 -0.008105 -0.013682 -0.001043 0.014724 1.877437 1.609108 -0.297456 -0.134715 2.294202 0.542284 1.729002 0.000002 26 H 6.124916 7.758374 6.624379 0.117511 1.152950 0.82321988E+01 0.82173414E+02 1.870904 1.715827 -1.359657 2.238880 0.993425 3.781485 11.010810 0.457539 1.341103 -0.694059 -0.016788 -0.035997 -0.020335 0.044622 0.005930 0.002623 0.000639 0.004656 0.002080 -0.006846 -0.000196 0.007041 1.937183 1.714753 0.460834 0.036964 2.320094 0.409815 1.776703 -0.000001 27 H 8.642986 10.770389 6.479423 0.098472 1.276248 0.90835732E+01 0.91320401E+02 1.882896 1.712859 -1.198839 2.303712 0.995125 3.582319 9.887300 0.503011 1.211205 -0.724514 0.035020 0.022553 -0.014118 0.043981 0.013571 -0.002127 0.006378 -0.009081 -0.010495 -0.015211 -0.001648 0.016859 1.979649 2.137406 0.410189 -0.599840 1.783812 -0.329040 2.017730 0.000001 28 H 7.924482 11.466949 8.558842 0.117538 1.159739 0.79932892E+01 0.77974574E+02 1.789421 1.625947 -0.999995 2.415262 0.997680 3.359771 9.189500 0.506244 1.240277 -0.718907 0.025695 0.036004 0.022002 0.049402 0.012432 -0.006440 0.000740 -0.001405 -0.008105 -0.013682 -0.001043 0.014724 1.877437 1.609107 0.297456 0.134715 2.294202 0.542284 1.729002 0.000002 29 C 10.471204 4.581777 3.859176 0.139120 33.677425 0.37157390E+03 0.83679197E+04 9.172950 6.509504 0.019716 2.032911 0.999334 25.376110 70.529721 0.635992 0.427644 -1.061126 -0.018660 -0.034164 -0.031807 0.050269 0.015785 -0.025934 -0.017572 0.035156 -0.002117 -0.028396 -0.016381 0.044778 11.156542 11.628058 -4.827070 4.302594 11.630645 0.422450 10.210923 -0.000001 30 C 10.020486 5.814034 4.293532 0.023893 29.400711 0.35552474E+03 0.79806052E+04 8.441413 6.405579 0.075665 2.047325 0.998489 26.588685 75.684359 0.630466 0.432791 -1.049736 -0.052934 0.031279 -0.009977 0.062289 0.059384 -0.041436 -0.027888 0.057284 0.036342 -0.072026 -0.019311 0.091337 9.700545 9.470176 -3.894023 2.760246 10.988172 1.104811 8.643286 -0.000001 31 C 8.558132 5.898314 2.556877 0.059867 26.345348 0.33228250E+03 0.73117147E+04 7.776286 6.127044 0.122030 2.058805 0.999587 25.915953 72.319992 0.657005 0.423668 -1.058539 -0.008939 0.002417 0.053676 0.054468 0.031408 -0.010542 -0.029261 0.051857 0.006388 -0.051737 0.000929 0.050808 8.739365 7.789640 -3.088634 1.612138 10.402476 1.504400 8.025978 0.000003 32 C 8.997830 4.657719 2.133296 0.063925 27.204700 0.33059513E+03 0.72531627E+04 7.907095 6.097567 0.316787 2.130731 0.999521 25.491028 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26.345347 0.33228248E+03 0.73117140E+04 7.776286 6.127044 0.122030 2.058805 0.999587 25.915952 72.319988 0.657005 0.423668 -1.058539 -0.008939 -0.002417 -0.053676 0.054469 -0.031408 0.010542 -0.029261 0.051857 0.006388 -0.051737 0.000929 0.050808 8.739364 7.789639 3.088634 -1.612138 10.402476 1.504400 8.025978 0.000004 36 C 3.487830 8.170281 10.694704 0.063925 27.204700 0.33059513E+03 0.72531628E+04 7.907095 6.097567 0.316787 2.130731 0.999521 25.491028 70.641514 0.661953 0.421743 -1.061523 0.008362 0.044435 -0.044274 0.063282 -0.034179 0.016950 -0.018250 0.053815 0.019781 -0.048456 -0.003775 0.052232 8.974139 7.981924 2.744362 -1.670782 10.045588 2.298983 8.894904 0.000003 37 C 2.206204 2.554824 10.995777 0.139120 33.677425 0.37157390E+03 0.83679196E+04 9.172950 6.509504 0.019716 2.032911 0.999334 25.376110 70.529721 0.635992 0.427644 -1.061126 -0.018660 0.031807 -0.034164 0.050269 0.025934 0.015785 0.017572 0.018637 -0.051676 -0.028396 -0.016381 0.044778 11.156542 11.628058 -4.302594 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6.295726 10.053175 12.770659 -0.119016 32.735672 0.45179868E+03 0.10526272E+05 8.552735 6.871246 0.004160 2.042617 0.999150 26.271133 70.742154 0.670840 0.391884 -1.100818 0.027547 -0.015180 0.117458 0.121596 0.026856 -0.019515 0.020386 0.006784 -0.167105 -0.067378 0.012444 0.054934 9.659872 9.410729 2.803850 3.141512 9.121552 -0.906461 10.447335 0.000001 69 N 3.822397 2.421542 9.189979 -0.196589 36.125727 0.49132955E+03 0.11692164E+05 9.117733 7.183872 0.118449 2.066693 0.999236 27.323233 74.405792 0.653444 0.393891 -1.099197 0.050362 -0.108826 0.037635 0.125681 0.022155 -0.016347 0.024740 0.127837 0.089670 -0.088838 0.030047 0.058791 10.325237 10.139434 -2.643239 -3.779080 9.503594 -1.325935 11.332683 0.000002 70 N 4.724274 12.770659 10.053175 -0.119015 32.735669 0.45179864E+03 0.10526270E+05 8.552733 6.871245 0.004160 2.042617 0.999150 26.271132 70.742148 0.670840 0.391884 -1.100818 -0.027547 0.117458 -0.015180 0.121596 0.019515 -0.026856 0.020386 0.086944 0.073377 -0.067378 0.012444 0.054934 9.659870 9.410727 -3.141512 -2.803849 10.447334 -0.906462 9.121550 0.000001 71 N 9.332397 10.406458 3.638021 -0.196589 36.125726 0.49132955E+03 0.11692164E+05 9.117732 7.183872 0.118449 2.066693 0.999236 27.323233 74.405790 0.653444 0.393890 -1.099197 0.050362 0.108826 -0.037635 0.125681 -0.022155 0.016347 0.024740 0.127837 0.089670 -0.088838 0.030047 0.058791 10.325237 10.139434 2.643238 3.779080 9.503593 -1.325935 11.332683 0.000002 72 N 10.234274 0.057341 2.774825 -0.119016 32.735673 0.45179870E+03 0.10526272E+05 8.552734 6.871246 0.004160 2.042617 0.999150 26.271134 70.742156 0.670840 0.391884 -1.100818 -0.027547 -0.117458 0.015180 0.121596 -0.019515 0.026856 0.020386 0.086944 0.073377 -0.067378 0.012444 0.054934 9.659872 9.410728 3.141512 2.803849 10.447335 -0.906462 9.121552 0.000001 73 N 1.067397 2.775979 3.992458 -0.196589 36.125727 0.49132955E+03 0.11692164E+05 9.117732 7.183872 0.118449 2.066693 0.999236 27.323233 74.405791 0.653444 0.393891 -1.099197 0.050362 0.037635 0.108826 0.125681 -0.016347 -0.022155 -0.024740 0.019083 -0.236590 -0.088838 0.030047 0.058791 10.325237 10.139434 -3.779080 2.643238 11.332683 1.325935 9.503593 0.000002 74 N 1.969274 3.639175 6.471341 -0.119016 32.735673 0.45179870E+03 0.10526272E+05 8.552734 6.871246 0.004160 2.042617 0.999150 26.271134 70.742156 0.670840 0.391884 -1.100818 -0.027547 -0.015180 -0.117458 0.121596 -0.026856 -0.019515 -0.020386 0.006784 -0.167105 -0.067378 0.012444 0.054934 9.659872 9.410728 -2.803849 3.141512 9.121552 0.906462 10.447335 0.000001 75 N 6.577397 10.052021 8.835542 -0.196589 36.125725 0.49132952E+03 0.11692163E+05 9.117732 7.183872 0.118449 2.066693 0.999236 27.323232 74.405789 0.653444 0.393891 -1.099197 0.050362 -0.037635 -0.108826 0.125681 0.016347 0.022155 -0.024740 0.019083 -0.236590 -0.088838 0.030047 0.058791 10.325237 10.139434 3.779080 -2.643238 11.332683 1.325935 9.503593 0.000002 76 N 7.479274 9.188825 6.356659 -0.119016 32.735673 0.45179870E+03 0.10526272E+05 8.552734 6.871246 0.004160 2.042617 0.999150 26.271134 70.742156 0.670840 0.391884 -1.100818 -0.027547 0.015180 0.117458 0.121596 0.026856 0.019515 -0.020386 0.006784 -0.167105 -0.067378 0.012444 0.054934 9.659872 9.410728 2.803849 -3.141512 9.121551 0.906462 10.447335 0.000001 77 P 0.000000 7.897686 7.897686 1.725258 60.431908 0.10620859E+04 0.30784460E+05 12.655418 10.615684 0.031655 1.856350 0.999750 41.664217 127.069965 0.531088 0.397894 -1.091502 0.000000 0.001617 0.001617 0.002286 0.007898 -0.007898 -0.004845 0.001990 -0.001990 -0.008505 -0.005509 0.014014 13.770836 15.074767 -1.954463 1.954463 13.118871 -0.470948 13.118871 -0.000000 78 P 5.510000 4.930314 4.930314 1.725258 60.431911 0.10620860E+04 0.30784465E+05 12.655418 10.615685 0.031655 1.856350 0.999750 41.664216 127.069957 0.531088 0.397894 -1.091502 0.000000 -0.001617 -0.001617 0.002286 -0.007898 0.007898 -0.004845 0.001990 -0.001991 -0.008505 -0.005509 0.014014 13.770836 15.074766 1.954464 -1.954463 13.118871 -0.470949 13.118871 -0.000000 79 P 2.755000 11.344314 1.483686 1.725258 60.431916 0.10620862E+04 0.30784469E+05 12.655418 10.615685 0.031655 1.856350 0.999750 41.664219 127.069968 0.531088 0.397894 -1.091502 0.000000 -0.001617 0.001617 0.002286 0.007898 0.007898 0.004845 0.001990 -0.001990 -0.008505 -0.005509 0.014014 13.770837 15.074767 -1.954464 -1.954463 13.118871 0.470948 13.118871 -0.000000 80 P 8.265000 1.483686 11.344314 1.725258 60.431916 0.10620862E+04 0.30784470E+05 12.655418 10.615685 0.031655 1.856350 0.999750 41.664218 127.069963 0.531088 0.397894 -1.091502 -0.000000 0.001617 -0.001617 0.002286 -0.007898 -0.007898 0.004845 0.001990 -0.001991 -0.008505 -0.005509 0.014014 13.770836 15.074767 1.954463 1.954464 13.118871 0.470948 13.118871 -0.000000 81 F 9.899266 8.549990 8.806679 -0.437441 17.042234 0.25855038E+03 0.51092088E+04 5.026292 4.811002 0.816114 2.429768 0.999276 21.336262 48.739775 0.923295 0.335704 -1.173375 -0.040780 0.018022 0.034628 0.056453 -0.011965 -0.015182 0.011602 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0.25855021E+03 0.51092048E+04 5.026290 4.811000 0.816114 2.429768 0.999276 21.336261 48.739766 0.923295 0.335704 -1.173375 -0.040780 -0.018022 -0.034628 0.056453 0.011965 0.015182 0.011602 0.021159 -0.016773 -0.018458 -0.010471 0.028930 5.151723 6.178961 1.486192 0.993665 4.525038 0.707476 4.751170 0.000003 88 F 5.269764 3.829158 6.025312 -0.437745 19.754885 0.29498104E+03 0.60089024E+04 5.593732 5.156269 0.755701 2.412232 0.998924 21.378417 49.167673 0.889604 0.337993 -1.174407 0.000518 -0.037034 0.030853 0.048205 0.005517 -0.000134 -0.022050 -0.013203 0.019452 -0.018955 -0.008476 0.027430 5.886582 5.068632 1.131977 -1.005653 6.273394 -2.120310 6.317720 0.000002 89 F 4.394445 5.834174 5.588775 -0.432837 18.052203 0.27675726E+03 0.55618277E+04 5.263088 5.013583 0.848359 2.448676 0.998998 21.302301 49.044517 0.894868 0.340587 -1.169358 -0.052134 0.034728 0.012551 0.063887 -0.020813 -0.008144 0.016659 0.008639 -0.013153 -0.023638 -0.007956 0.031594 5.398701 5.926295 -0.641058 -1.137986 5.021031 1.004912 5.248776 -0.000001 90 F 6.630734 4.021321 4.278010 -0.437441 17.042219 0.25855010E+03 0.51092018E+04 5.026288 4.810998 0.816115 2.429768 0.999276 21.336260 48.739759 0.923296 0.335704 -1.173375 0.040780 -0.034628 -0.018022 0.056453 -0.015182 -0.011965 0.011602 0.018966 -0.023351 -0.018458 -0.010471 0.028930 5.151721 6.178959 -0.993665 -1.486191 4.751169 0.707476 4.525036 0.000003 91 F 5.750236 6.025312 3.829158 -0.437745 19.754891 0.29498116E+03 0.60089055E+04 5.593734 5.156270 0.755701 2.412232 0.998924 21.378418 49.167679 0.889604 0.337993 -1.174407 -0.000518 0.030853 -0.037034 0.048205 0.000134 -0.005517 -0.022050 -0.016328 0.010078 -0.018955 -0.008476 0.027430 5.886584 5.068634 1.005654 -1.131978 6.317721 -2.120311 6.273396 0.000002 92 F 6.625555 5.588775 5.834174 -0.432837 18.052200 0.27675720E+03 0.55618259E+04 5.263087 5.013582 0.848359 2.448676 0.998998 21.302301 49.044514 0.894868 0.340587 -1.169358 0.052134 0.012551 0.034728 0.063887 0.008144 0.020813 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49.044516 0.894868 0.340587 -1.169358 -0.052134 0.012551 -0.034728 0.063887 -0.008144 0.020813 -0.016659 0.010896 -0.006382 -0.023638 -0.007956 0.031594 5.398701 5.926295 -1.137986 0.641058 5.248776 -1.004912 5.021031 -0.000001 96 F 3.875734 10.692010 2.392679 -0.437441 17.042227 0.25855025E+03 0.51092058E+04 5.026291 4.811000 0.816114 2.429768 0.999276 21.336261 48.739768 0.923295 0.335704 -1.173375 0.040780 -0.018022 0.034628 0.056453 -0.011965 0.015182 -0.011602 0.021158 -0.016773 -0.018458 -0.010472 0.028930 5.151724 6.178962 -1.486192 0.993666 4.525038 -0.707476 4.751171 0.000003 97 F 2.995236 10.243158 0.388688 -0.437745 19.754888 0.29498110E+03 0.60089039E+04 5.593733 5.156269 0.755702 2.412232 0.998924 21.378418 49.167676 0.889604 0.337993 -1.174407 -0.000518 -0.037034 -0.030853 0.048205 -0.005517 -0.000134 0.022050 -0.013203 0.019452 -0.018955 -0.008476 0.027430 5.886583 5.068633 -1.131977 -1.005654 6.273394 2.120311 6.317720 0.000002 98 F 3.870555 12.248174 0.825225 -0.432837 18.052196 0.27675712E+03 0.55618239E+04 5.263086 5.013581 0.848359 2.448676 0.998998 21.302300 49.044509 0.894868 0.340587 -1.169358 0.052134 0.034728 -0.012551 0.063887 0.020813 -0.008144 -0.016659 0.008639 -0.013153 -0.023638 -0.007956 0.031594 5.398699 5.926293 0.641057 -1.137986 5.021029 -1.004912 5.248774 -0.000001 99 F 7.144266 2.392679 10.692010 -0.437441 17.042224 0.25855019E+03 0.51092041E+04 5.026290 4.810999 0.816115 2.429768 0.999276 21.336260 48.739763 0.923295 0.335704 -1.173375 -0.040780 0.034628 -0.018022 0.056453 -0.015182 0.011965 -0.011602 0.018966 -0.023351 -0.018458 -0.010472 0.028930 5.151723 6.178961 -0.993665 1.486192 4.751170 -0.707476 4.525038 0.000003 100 F 8.024764 0.388688 10.243158 -0.437745 19.754884 0.29498103E+03 0.60089023E+04 5.593732 5.156269 0.755702 2.412232 0.998924 21.378416 49.167671 0.889604 0.337993 -1.174407 0.000518 -0.030853 -0.037034 0.048205 0.000134 0.005517 0.022050 -0.016328 0.010078 -0.018955 -0.008476 0.027430 5.886582 5.068633 1.005653 1.131977 6.317720 2.120310 6.273394 0.000002 101 F 7.149445 0.825225 12.248174 -0.432837 18.052197 0.27675713E+03 0.55618243E+04 5.263087 5.013582 0.848359 2.448676 0.998998 21.302299 49.044508 0.894868 0.340587 -1.169358 -0.052134 -0.012551 0.034728 0.063887 0.008144 -0.020813 -0.016659 0.010896 -0.006383 -0.023638 -0.007956 0.031594 5.398699 5.926293 1.137986 -0.641057 5.248775 -1.004912 5.021030 -0.000001 102 F 9.385734 2.135990 10.435321 -0.437441 17.042222 0.25855015E+03 0.51092032E+04 5.026290 4.810999 0.816115 2.429768 0.999276 21.336258 48.739758 0.923295 0.335704 -1.173375 0.040780 0.018022 -0.034628 0.056453 0.011965 -0.015182 -0.011602 0.021158 -0.016773 -0.018458 -0.010471 0.028930 5.151722 6.178960 1.486192 -0.993665 4.525037 -0.707476 4.751170 0.000003 103 F 8.505236 2.584842 12.439312 -0.437745 19.754885 0.29498105E+03 0.60089027E+04 5.593732 5.156269 0.755702 2.412232 0.998924 21.378417 49.167673 0.889604 0.337993 -1.174407 -0.000518 0.037034 0.030853 0.048205 0.005517 0.000134 0.022050 -0.013203 0.019452 -0.018955 -0.008476 0.027430 5.886582 5.068633 1.131977 1.005653 6.273394 2.120310 6.317720 0.000002 104 F 9.380555 0.579826 12.002775 -0.432837 18.052203 0.27675724E+03 0.55618271E+04 5.263088 5.013583 0.848359 2.448676 0.998998 21.302302 49.044518 0.894868 0.340587 -1.169358 0.052134 -0.034728 0.012551 0.063887 -0.020813 0.008144 -0.016659 0.008639 -0.013153 -0.023638 -0.007956 0.031594 5.398700 5.926295 -0.641058 1.137986 5.021031 -1.004912 5.248776 -0.000001 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000186 The total net atomic charge of the unit cell is 0.000003 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= 58372 The rms potential error without charges in kcal/mol is= 8.83435 The rms potential error with partial charges in kcal/mol is= 0.97985 The RRMSE value at monopole order= 0.11091 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.99200 The RRMSE value at monopole order with cloud penetration is= 0.11229 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.20127 The RRMSE value at dipole order= 0.02278 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.17802 The RRMSE value at dipole order with cloud penetration= 0.02015 ****************************************************** 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.