# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2012--Jelinek-B-Groh-S-Horstemeyer-M-F-et-al--Al-Si-Mg-Cu-Fe # implementation = 2012--Jelinek-B--Al-Si-Mg-Cu-Fe--LAMMPS--ipr2 # composition = CuS2FeSMgS # NOTE: These values are for static, unrelaxed structures and use the ideal # b/a and c/a ratios for the crystal structure, not the potential-specific # values. # Calculations from the NIST Interatomic Potential Repository Project: # http://www.ctcms.nist.gov/potentials/ # Table generated 2022-05-24 r L2_1--AlCu2Mn--h L2_1--AlCu2Mn--h 0.50 nan nan 0.52 nan nan 0.54 nan nan 0.56 nan nan 0.58 nan nan 0.60 nan nan 0.62 nan nan 0.64 nan nan 0.66 nan nan 0.68 nan nan 0.70 nan nan 0.72 nan nan 0.74 nan nan 0.76 nan nan 0.78 nan nan 0.80 nan nan 0.82 nan nan 0.84 nan nan 0.86 nan nan 0.88 nan nan 0.90 nan nan 0.92 nan nan 0.94 nan nan 0.96 nan nan 0.98 4.733580774e+02 4.733580774e+02 1.00 4.365180484e+02 4.365180484e+02 1.02 4.021621359e+02 4.021621359e+02 1.04 3.696828876e+02 3.696828876e+02 1.06 3.376724391e+02 3.376724391e+02 1.08 3.068040844e+02 3.068040844e+02 1.10 2.776067868e+02 2.776067868e+02 1.12 2.503865374e+02 2.503865374e+02 1.14 2.252892910e+02 2.252892910e+02 1.16 2.023485855e+02 2.023485855e+02 1.18 1.815212162e+02 1.815212162e+02 1.20 1.627136320e+02 1.627136320e+02 1.22 1.458013463e+02 1.458013463e+02 1.24 1.306429857e+02 1.306429857e+02 1.26 1.170902766e+02 1.170902766e+02 1.28 1.049949825e+02 1.049949825e+02 1.30 9.421356634e+01 9.421356634e+01 1.32 8.461016237e+01 8.461016237e+01 1.34 7.605818596e+01 7.605818596e+01 1.36 6.844124423e+01 6.844124423e+01 1.38 6.165353960e+01 6.165353960e+01 1.40 5.559970625e+01 5.559970625e+01 1.42 5.019435758e+01 5.019435758e+01 1.44 4.536145642e+01 4.536145642e+01 1.46 4.103359135e+01 4.103359135e+01 1.48 3.715121156e+01 3.715121156e+01 1.50 3.366186013e+01 3.366186013e+01 1.52 3.051943805e+01 3.051943805e+01 1.54 2.768364958e+01 2.768364958e+01 1.56 2.511934769e+01 2.511934769e+01 1.58 2.279572708e+01 2.279572708e+01 1.60 2.068578394e+01 2.068578394e+01 1.62 1.876584820e+01 1.876584820e+01 1.64 1.701516890e+01 1.701516890e+01 1.66 1.541554826e+01 1.541554826e+01 1.68 1.395102096e+01 1.395102096e+01 1.70 1.260757302e+01 1.260757302e+01 1.72 1.137289617e+01 1.137289617e+01 1.74 1.023617404e+01 1.023617404e+01 1.76 9.187876228e+00 9.187876228e+00 1.78 8.219437288e+00 8.219437288e+00 1.80 7.323246611e+00 7.323246611e+00 1.82 6.492640878e+00 6.492640878e+00 1.84 5.721786584e+00 5.721786584e+00 1.86 5.005575992e+00 5.005575992e+00 1.88 4.339536073e+00 4.339536073e+00 1.90 3.719749118e+00 3.719749118e+00 1.92 3.142783291e+00 3.142783291e+00 1.94 2.605631905e+00 2.605631905e+00 1.96 2.105660384e+00 2.105660384e+00 1.98 1.640548903e+00 1.640548903e+00 2.00 1.208191880e+00 1.208191880e+00 2.02 8.066389032e-01 8.066389032e-01 2.04 4.340798133e-01 4.340798133e-01 2.06 8.883304311e-02 8.883304311e-02 2.08 -2.306649322e-01 -2.306649322e-01 2.10 -5.258744005e-01 -5.258744005e-01 2.12 -7.981765014e-01 -7.981765014e-01 2.14 -1.048883095e+00 -1.048883095e+00 2.16 -1.279240049e+00 -1.279240049e+00 2.18 -1.490430280e+00 -1.490430280e+00 2.20 -1.683576682e+00 -1.683576682e+00 2.22 -1.859744916e+00 -1.859744916e+00 2.24 -2.019946084e+00 -2.019946084e+00 2.26 -2.165139286e+00 -2.165139286e+00 2.28 -2.296234067e+00 -2.296234067e+00 2.30 -2.414092754e+00 -2.414092754e+00 2.32 -2.519532691e+00 -2.519532691e+00 2.34 -2.613328380e+00 -2.613328380e+00 2.36 -2.696213519e+00 -2.696213519e+00 2.38 -2.768882959e+00 -2.768882959e+00 2.40 -2.831994566e+00 -2.831994566e+00 2.42 -2.886171005e+00 -2.886171005e+00 2.44 -2.932001441e+00 -2.932001441e+00 2.46 -2.970043165e+00 -2.970043165e+00 2.48 -3.000823147e+00 -3.000823147e+00 2.50 -3.024839520e+00 -3.024839520e+00 2.52 -3.042562987e+00 -3.042562987e+00 2.54 -3.054438182e+00 -3.054438182e+00 2.56 -3.060884952e+00 -3.060884952e+00 2.58 -3.062299586e+00 -3.062299586e+00 2.60 -3.059055994e+00 -3.059055994e+00 2.62 -3.051506818e+00 -3.051506818e+00 2.64 -3.039984503e+00 -3.039984503e+00 2.66 -3.024802318e+00 -3.024802318e+00 2.68 -3.006255319e+00 -3.006255319e+00 2.70 -2.984621275e+00 -2.984621275e+00 2.72 -2.960161556e+00 -2.960161556e+00 2.74 -2.933121962e+00 -2.933121962e+00 2.76 -2.903733531e+00 -2.903733531e+00 2.78 -2.872213300e+00 -2.872213300e+00 2.80 -2.838765025e+00 -2.838765025e+00 2.82 -2.803579880e+00 -2.803579880e+00 2.84 -2.766837107e+00 -2.766837107e+00 2.86 -2.728704649e+00 -2.728704649e+00 2.88 -2.689339742e+00 -2.689339742e+00 2.90 -2.648889482e+00 -2.648889482e+00 2.92 -2.607491711e+00 -2.607491711e+00 2.94 -2.565283428e+00 -2.565283428e+00 2.96 -2.522412963e+00 -2.522412963e+00 2.98 -2.479037214e+00 -2.479037214e+00 3.00 -2.435307985e+00 -2.435307985e+00 3.02 -2.391340584e+00 -2.391340584e+00 3.04 -2.347152858e+00 -2.347152858e+00 3.06 -2.302561200e+00 -2.302561200e+00 3.08 -2.257498532e+00 -2.257498532e+00 3.10 -2.212367224e+00 -2.212367224e+00 3.12 -2.167236742e+00 -2.167236742e+00 3.14 -2.122167817e+00 -2.122167817e+00 3.16 -2.077216293e+00 -2.077216293e+00 3.18 -2.032433398e+00 -2.032433398e+00 3.20 -1.987866003e+00 -1.987866003e+00 3.22 -1.943556871e+00 -1.943556871e+00 3.24 -1.899544885e+00 -1.899544885e+00 3.26 -1.855865266e+00 -1.855865266e+00 3.28 -1.812549784e+00 -1.812549784e+00 3.30 -1.769626947e+00 -1.769626947e+00 3.32 -1.727122186e+00 -1.727122186e+00 3.34 -1.685058025e+00 -1.685058025e+00 3.36 -1.643454242e+00 -1.643454242e+00 3.38 -1.602328018e+00 -1.602328018e+00 3.40 -1.561694075e+00 -1.561694075e+00 3.42 -1.521564806e+00 -1.521564806e+00 3.44 -1.481950393e+00 -1.481950393e+00 3.46 -1.442858912e+00 -1.442858912e+00 3.48 -1.404296434e+00 -1.404296434e+00 3.50 -1.366267112e+00 -1.366267112e+00 3.52 -1.328773253e+00 -1.328773253e+00 3.54 -1.291815385e+00 -1.291815385e+00 3.56 -1.255392310e+00 -1.255392310e+00 3.58 -1.219501141e+00 -1.219501141e+00 3.60 -1.184137325e+00 -1.184137325e+00 3.62 -1.149294657e+00 -1.149294657e+00 3.64 -1.114965264e+00 -1.114965264e+00 3.66 -1.081139575e+00 -1.081139575e+00 3.68 -1.047806266e+00 -1.047806266e+00 3.70 -1.014952176e+00 -1.014952176e+00 3.72 -9.825621796e-01 -9.825621796e-01 3.74 -9.506190232e-01 -9.506190232e-01 3.76 -9.191031016e-01 -9.191031016e-01 3.78 -8.879921625e-01 -8.879921625e-01 3.80 -8.572609181e-01 -8.572609181e-01 3.82 -8.268805347e-01 -8.268805347e-01 3.84 -7.968179567e-01 -7.968179567e-01 3.86 -7.670350058e-01 -7.670350058e-01 3.88 -7.374871650e-01 -7.374871650e-01 3.90 -7.081219137e-01 -7.081219137e-01 3.92 -6.788764047e-01 -6.788764047e-01 3.94 -6.496741510e-01 -6.496741510e-01 3.96 -6.204201699e-01 -6.204201699e-01 3.98 -5.909936326e-01 -5.909936326e-01 4.00 -5.612362895e-01 -5.612362895e-01 4.02 -5.309333314e-01 -5.309333314e-01 4.04 -4.997797348e-01 -4.997797348e-01 4.06 -4.673161412e-01 -4.673161412e-01 4.08 -4.327926204e-01 -4.327926204e-01 4.10 -3.948295140e-01 -3.948295140e-01 4.12 -3.503245623e-01 -3.503245623e-01 4.14 -2.883641912e-01 -2.883641912e-01 4.16 -1.526441768e-01 -1.526441768e-01 4.18 -1.261180503e-01 -1.261180503e-01 4.20 -1.058390167e-01 -1.058390167e-01 4.22 -8.834464926e-02 -8.834464926e-02 4.24 -7.265615686e-02 -7.265615686e-02 4.26 -5.831917569e-02 -5.831917569e-02 4.28 -4.507358230e-02 -4.507358230e-02 4.30 -3.275102231e-02 -3.275102231e-02 4.32 -2.123323414e-02 -2.123323414e-02 4.34 -1.043209963e-02 -1.043209963e-02 4.36 -2.789732838e-04 -2.789732838e-04 4.38 9.281508592e-03 9.281508592e-03 4.40 1.829525086e-02 1.829525086e-02 4.42 2.680118006e-02 2.680118006e-02 4.44 3.483292017e-02 3.483292017e-02 4.46 4.241996351e-02 4.241996351e-02 4.48 4.958851234e-02 4.958851234e-02 4.50 5.636209897e-02 5.636209897e-02 4.52 6.276205228e-02 6.276205228e-02 4.54 6.880785558e-02 6.880785558e-02 4.56 7.451742552e-02 7.451742552e-02 4.58 7.990733287e-02 7.990733287e-02 4.60 8.499297966e-02 8.499297966e-02 4.62 8.978874297e-02 8.978874297e-02 4.64 9.430809313e-02 9.430809313e-02 4.66 9.856369175e-02 9.856369175e-02 4.68 1.025674739e-01 1.025674739e-01 4.70 1.063307175e-01 1.063307175e-01 4.72 1.098641027e-01 1.098641027e-01 4.74 1.131777628e-01 1.131777628e-01 4.76 1.162757274e-01 1.162757274e-01 4.78 1.190499855e-01 1.190499855e-01 4.80 1.211216623e-01 1.211216623e-01 4.82 1.218172078e-01 1.218172078e-01 4.84 1.201955028e-01 1.201955028e-01 4.86 1.151333738e-01 1.151333738e-01 4.88 1.055082361e-01 1.055082361e-01 4.90 9.052092310e-02 9.052092310e-02 4.92 7.019513161e-02 7.019513161e-02 4.94 4.605884522e-02 4.605884522e-02 4.96 2.191716219e-02 2.191716219e-02 4.98 4.294972179e-03 4.294972179e-03 5.00 -8.415593349e-23 -8.467909982e-23 5.02 0.000000000e+00 0.000000000e+00 5.04 0.000000000e+00 0.000000000e+00 5.06 0.000000000e+00 0.000000000e+00 5.08 0.000000000e+00 0.000000000e+00 5.10 0.000000000e+00 0.000000000e+00 5.12 0.000000000e+00 0.000000000e+00 5.14 0.000000000e+00 0.000000000e+00 5.16 0.000000000e+00 0.000000000e+00 5.18 0.000000000e+00 0.000000000e+00 5.20 0.000000000e+00 0.000000000e+00 5.22 0.000000000e+00 0.000000000e+00 5.24 0.000000000e+00 0.000000000e+00 5.26 0.000000000e+00 0.000000000e+00 5.28 0.000000000e+00 0.000000000e+00 5.30 0.000000000e+00 0.000000000e+00 5.32 0.000000000e+00 0.000000000e+00 5.34 0.000000000e+00 0.000000000e+00 5.36 0.000000000e+00 0.000000000e+00 5.38 0.000000000e+00 0.000000000e+00 5.40 0.000000000e+00 0.000000000e+00 5.42 0.000000000e+00 0.000000000e+00 5.44 0.000000000e+00 0.000000000e+00 5.46 0.000000000e+00 0.000000000e+00 5.48 0.000000000e+00 0.000000000e+00 5.50 0.000000000e+00 0.000000000e+00 5.52 0.000000000e+00 0.000000000e+00 5.54 0.000000000e+00 0.000000000e+00 5.56 0.000000000e+00 0.000000000e+00 5.58 0.000000000e+00 0.000000000e+00 5.60 0.000000000e+00 0.000000000e+00 5.62 0.000000000e+00 0.000000000e+00 5.64 0.000000000e+00 0.000000000e+00 5.66 0.000000000e+00 0.000000000e+00 5.68 0.000000000e+00 0.000000000e+00 5.70 0.000000000e+00 0.000000000e+00 5.72 0.000000000e+00 0.000000000e+00 5.74 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