# 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 = FeSMgSSiS2 # 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 5.184165161e+02 5.184165161e+02 1.00 4.861070736e+02 4.861070736e+02 1.02 4.573151151e+02 4.573151151e+02 1.04 4.328907330e+02 4.328907330e+02 1.06 4.113513588e+02 4.113513588e+02 1.08 3.916564828e+02 3.916564828e+02 1.10 3.731183901e+02 3.731183901e+02 1.12 3.553094721e+02 3.553094721e+02 1.14 3.379956006e+02 3.379956006e+02 1.16 3.211011501e+02 3.211011501e+02 1.18 3.047986546e+02 3.047986546e+02 1.20 2.894812287e+02 2.894812287e+02 1.22 2.718327316e+02 2.718327316e+02 1.24 2.546590215e+02 2.546590215e+02 1.26 2.380415393e+02 2.380415393e+02 1.28 2.220312935e+02 2.220312935e+02 1.30 2.066728332e+02 2.066728332e+02 1.32 1.920028984e+02 1.920028984e+02 1.34 1.780488732e+02 1.780488732e+02 1.36 1.648282309e+02 1.648282309e+02 1.38 1.523487621e+02 1.523487621e+02 1.40 1.406093044e+02 1.406093044e+02 1.42 1.296007637e+02 1.296007637e+02 1.44 1.193072764e+02 1.193072764e+02 1.46 1.097074059e+02 1.097074059e+02 1.48 1.007753050e+02 1.007753050e+02 1.50 9.248180161e+01 9.248180161e+01 1.52 8.479537831e+01 8.479537831e+01 1.54 7.768303629e+01 7.768303629e+01 1.56 7.111103779e+01 7.111103779e+01 1.58 6.504553031e+01 6.504553031e+01 1.60 5.945305948e+01 5.945305948e+01 1.62 5.430097923e+01 5.430097923e+01 1.64 4.955776577e+01 4.955776577e+01 1.66 4.519321527e+01 4.519321527e+01 1.68 4.117858136e+01 4.117858136e+01 1.70 3.748668806e+01 3.748668806e+01 1.72 3.409199722e+01 3.409199722e+01 1.74 3.097063685e+01 3.097063685e+01 1.76 2.810039712e+01 2.810039712e+01 1.78 2.546070095e+01 2.546070095e+01 1.80 2.303255523e+01 2.303255523e+01 1.82 2.079848695e+01 2.079848695e+01 1.84 1.874246914e+01 1.874246914e+01 1.86 1.684983980e+01 1.684983980e+01 1.88 1.510721656e+01 1.510721656e+01 1.90 1.350240987e+01 1.350240987e+01 1.92 1.202433610e+01 1.202433610e+01 1.94 1.066293146e+01 1.066293146e+01 1.96 9.409039759e+00 9.409039759e+00 1.98 8.254268605e+00 8.254268605e+00 2.00 7.190909152e+00 7.190909152e+00 2.02 6.211879685e+00 6.211879685e+00 2.04 5.310674012e+00 5.310674012e+00 2.06 4.481314323e+00 4.481314323e+00 2.08 3.718308022e+00 3.718308022e+00 2.10 3.016608113e+00 3.016608113e+00 2.12 2.371576961e+00 2.371576961e+00 2.14 1.778953005e+00 1.778953005e+00 2.16 1.234820199e+00 1.234820199e+00 2.18 7.355799025e-01 7.355799025e-01 2.20 2.779205509e-01 2.779205509e-01 2.22 -1.412169224e-01 -1.412169224e-01 2.24 -5.246621007e-01 -5.246621007e-01 2.26 -8.750330440e-01 -8.750330440e-01 2.28 -1.194752746e+00 -1.194752746e+00 2.30 -1.486064264e+00 -1.486064264e+00 2.32 -1.751044657e+00 -1.751044657e+00 2.34 -1.991617778e+00 -1.991617778e+00 2.36 -2.209566062e+00 -2.209566062e+00 2.38 -2.406541368e+00 -2.406541368e+00 2.40 -2.584074959e+00 -2.584074959e+00 2.42 -2.743586686e+00 -2.743586686e+00 2.44 -2.886393457e+00 -2.886393457e+00 2.46 -3.013717020e+00 -3.013717020e+00 2.48 -3.126691146e+00 -3.126691146e+00 2.50 -3.226368246e+00 -3.226368246e+00 2.52 -3.313725458e+00 -3.313725458e+00 2.54 -3.389670276e+00 -3.389670276e+00 2.56 -3.455045724e+00 -3.455045724e+00 2.58 -3.510635135e+00 -3.510635135e+00 2.60 -3.557166561e+00 -3.557166561e+00 2.62 -3.595316832e+00 -3.595316832e+00 2.64 -3.625715314e+00 -3.625715314e+00 2.66 -3.648947369e+00 -3.648947369e+00 2.68 -3.665557553e+00 -3.665557553e+00 2.70 -3.676052567e+00 -3.676052567e+00 2.72 -3.680903983e+00 -3.680903983e+00 2.74 -3.680550765e+00 -3.680550765e+00 2.76 -3.675401599e+00 -3.675401599e+00 2.78 -3.665837039e+00 -3.665837039e+00 2.80 -3.652211501e+00 -3.652211501e+00 2.82 -3.634855101e+00 -3.634855101e+00 2.84 -3.614075358e+00 -3.614075358e+00 2.86 -3.590158767e+00 -3.590158767e+00 2.88 -3.563372260e+00 -3.563372260e+00 2.90 -3.533964551e+00 -3.533964551e+00 2.92 -3.502167389e+00 -3.502167389e+00 2.94 -3.468196715e+00 -3.468196715e+00 2.96 -3.432253734e+00 -3.432253734e+00 2.98 -3.394525907e+00 -3.394525907e+00 3.00 -3.355187878e+00 -3.355187878e+00 3.02 -3.314402323e+00 -3.314402323e+00 3.04 -3.272320749e+00 -3.272320749e+00 3.06 -3.229084223e+00 -3.229084223e+00 3.08 -3.184824060e+00 -3.184824060e+00 3.10 -3.139662454e+00 -3.139662454e+00 3.12 -3.093713070e+00 -3.093713070e+00 3.14 -3.047081585e+00 -3.047081585e+00 3.16 -2.999866203e+00 -2.999866203e+00 3.18 -2.952158122e+00 -2.952158122e+00 3.20 -2.904041972e+00 -2.904041972e+00 3.22 -2.855596227e+00 -2.855596227e+00 3.24 -2.806893579e+00 -2.806893579e+00 3.26 -2.758001291e+00 -2.758001291e+00 3.28 -2.708981525e+00 -2.708981525e+00 3.30 -2.659891644e+00 -2.659891644e+00 3.32 -2.610784493e+00 -2.610784493e+00 3.34 -2.561708660e+00 -2.561708660e+00 3.36 -2.512708719e+00 -2.512708719e+00 3.38 -2.463825452e+00 -2.463825452e+00 3.40 -2.415096054e+00 -2.415096054e+00 3.42 -2.366554329e+00 -2.366554329e+00 3.44 -2.318230854e+00 -2.318230854e+00 3.46 -2.270153148e+00 -2.270153148e+00 3.48 -2.222345810e+00 -2.222345810e+00 3.50 -2.174830654e+00 -2.174830654e+00 3.52 -2.127626821e+00 -2.127626821e+00 3.54 -2.080750883e+00 -2.080750883e+00 3.56 -2.034216931e+00 -2.034216931e+00 3.58 -1.988036648e+00 -1.988036648e+00 3.60 -1.942219365e+00 -1.942219365e+00 3.62 -1.896772105e+00 -1.896772105e+00 3.64 -1.851699604e+00 -1.851699604e+00 3.66 -1.807004315e+00 -1.807004315e+00 3.68 -1.762686394e+00 -1.762686394e+00 3.70 -1.718743652e+00 -1.718743652e+00 3.72 -1.675171487e+00 -1.675171487e+00 3.74 -1.631962780e+00 -1.631962780e+00 3.76 -1.589107742e+00 -1.589107742e+00 3.78 -1.546593723e+00 -1.546593723e+00 3.80 -1.504404953e+00 -1.504404953e+00 3.82 -1.462522207e+00 -1.462522207e+00 3.84 -1.420922368e+00 -1.420922368e+00 3.86 -1.379577871e+00 -1.379577871e+00 3.88 -1.338455972e+00 -1.338455972e+00 3.90 -1.297517801e+00 -1.297517801e+00 3.92 -1.256717111e+00 -1.256717111e+00 3.94 -1.215998610e+00 -1.215998610e+00 3.96 -1.175295705e+00 -1.175295705e+00 3.98 -1.134527401e+00 -1.134527401e+00 4.00 -1.093593939e+00 -1.093593939e+00 4.02 -1.052370519e+00 -1.052370519e+00 4.04 -1.010697981e+00 -1.010697981e+00 4.06 -9.683684918e-01 -9.683684918e-01 4.08 -9.251025862e-01 -9.251025862e-01 4.10 -8.805103004e-01 -8.805103004e-01 4.12 -8.340193674e-01 -8.340193674e-01 4.14 -7.846620491e-01 -7.846620491e-01 4.16 -7.304739945e-01 -7.304739945e-01 4.18 -6.669863292e-01 -6.669863292e-01 4.20 -5.805163751e-01 -5.805163751e-01 4.22 -3.211084945e-01 -3.211084945e-01 4.24 -2.640901933e-01 -2.640901933e-01 4.26 -2.262795653e-01 -2.262795653e-01 4.28 -1.956651527e-01 -1.956651527e-01 4.30 -1.699908578e-01 -1.699908578e-01 4.32 -1.481089587e-01 -1.481089587e-01 4.34 -1.287839232e-01 -1.287839232e-01 4.36 -1.106509263e-01 -1.106509263e-01 4.38 -9.347486072e-02 -9.347486072e-02 4.40 -7.717812567e-02 -7.717812567e-02 4.42 -6.169570916e-02 -6.169570916e-02 4.44 -4.697211751e-02 -4.697211751e-02 4.46 -3.295923073e-02 -3.295923073e-02 4.48 -1.961476185e-02 -1.961476185e-02 4.50 -6.901122857e-03 -6.901122857e-03 4.52 5.215427891e-03 5.215427891e-03 4.54 1.676543845e-02 1.676543845e-02 4.56 2.777677143e-02 2.777677143e-02 4.58 3.827500529e-02 3.827500529e-02 4.60 4.828375544e-02 4.828375544e-02 4.62 5.782493423e-02 5.782493423e-02 4.64 6.691896374e-02 6.691896374e-02 4.66 7.558495166e-02 7.558495166e-02 4.68 8.384083795e-02 8.384083795e-02 4.70 9.170351827e-02 9.170351827e-02 4.72 9.918894848e-02 9.918894848e-02 4.74 1.063122340e-01 1.063122340e-01 4.76 1.130829853e-01 1.130829853e-01 4.78 1.194125591e-01 1.194125591e-01 4.80 1.249583673e-01 1.249583673e-01 4.82 1.290708109e-01 1.290708109e-01 4.84 1.307854494e-01 1.307854494e-01 4.86 1.288698067e-01 1.288698067e-01 4.88 1.219636113e-01 1.219636113e-01 4.90 1.088622285e-01 1.088622285e-01 4.92 8.899977801e-02 8.899977801e-02 4.94 6.318483693e-02 6.318483693e-02 4.96 3.460988958e-02 3.460988958e-02 4.98 1.002078525e-02 1.002078525e-02 5.00 -1.094114811e-22 -1.103523763e-22 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 0.000000000e+00 0.000000000e+00 5.76 0.000000000e+00 0.000000000e+00 5.78 0.000000000e+00 0.000000000e+00 5.80 0.000000000e+00 0.000000000e+00 5.82 0.000000000e+00 0.000000000e+00 5.84 0.000000000e+00 0.000000000e+00 5.86 0.000000000e+00 0.000000000e+00 5.88 0.000000000e+00 0.000000000e+00 5.90 0.000000000e+00 0.000000000e+00 5.92 0.000000000e+00 0.000000000e+00 5.94 0.000000000e+00 0.000000000e+00 5.96 0.000000000e+00 0.000000000e+00 5.98 0.000000000e+00 0.000000000e+00 6.00 0.000000000e+00 0.000000000e+00