# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2024--Mendelev-M-I--Ni-Al-Cr # implementation = 2024--Mendelev-M-I--Ni-Al-Cr--LAMMPS--ipr1 # composition = Al2CrNi # 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 2024-11-27 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 nan nan 1.00 nan nan 1.02 nan nan 1.04 nan nan 1.06 nan nan 1.08 nan nan 1.10 8.163421864e+07 8.163421864e+07 1.12 6.994076265e+07 6.994076265e+07 1.14 5.905349202e+07 5.905349202e+07 1.16 4.890414489e+07 4.890414489e+07 1.18 3.943131837e+07 3.943131837e+07 1.20 3.057970161e+07 3.057970161e+07 1.22 2.311451710e+07 2.311451710e+07 1.24 1.752418974e+07 1.752418974e+07 1.26 1.332444968e+07 1.332444968e+07 1.28 1.015945757e+07 1.015945757e+07 1.30 7.767003636e+06 7.767003636e+06 1.32 5.953165891e+06 5.953165891e+06 1.34 4.574053199e+06 4.574053199e+06 1.36 3.522543738e+06 3.522543738e+06 1.38 2.718629184e+06 2.718629184e+06 1.40 2.102367611e+06 2.102367611e+06 1.42 1.628713368e+06 1.628713368e+06 1.44 1.263708576e+06 1.263708576e+06 1.46 9.816742053e+05 9.816742053e+05 1.48 7.631442574e+05 7.631442574e+05 1.50 5.934868602e+05 5.934868602e+05 1.52 4.614697107e+05 4.614697107e+05 1.54 3.584290553e+05 3.584290553e+05 1.56 2.777378028e+05 2.777378028e+05 1.58 2.143474544e+05 2.143474544e+05 1.60 1.651227009e+05 1.651227009e+05 1.62 1.271463597e+05 1.271463597e+05 1.64 9.784288364e+04 9.784288364e+04 1.66 7.523148287e+04 7.523148287e+04 1.68 5.778688393e+04 5.778688393e+04 1.70 4.433314748e+04 4.433314748e+04 1.72 3.396281337e+04 3.396281337e+04 1.74 2.597506607e+04 2.597506607e+04 1.76 1.982829960e+04 1.982829960e+04 1.78 1.510367687e+04 1.510367687e+04 1.80 1.147717633e+04 1.147717633e+04 1.82 8.698057426e+03 8.698057426e+03 1.84 6.572288231e+03 6.572288231e+03 1.86 4.949740965e+03 4.949740965e+03 1.88 3.714250951e+03 3.714250951e+03 1.90 2.775989059e+03 2.775989059e+03 1.92 2.065563424e+03 2.065563424e+03 1.94 1.529429595e+03 1.529429595e+03 1.96 1.126306728e+03 1.126306728e+03 1.98 8.244263206e+02 8.244263206e+02 2.00 5.993853739e+02 5.993853739e+02 2.02 4.324749670e+02 4.324749670e+02 2.04 3.093771462e+02 3.093771462e+02 2.06 2.191599463e+02 2.191599463e+02 2.08 1.534990077e+02 1.534990077e+02 2.10 1.060754569e+02 1.060754569e+02 2.12 7.211017260e+01 7.211017260e+01 2.14 4.800454662e+01 4.800454662e+01 2.16 3.106347101e+01 3.106347101e+01 2.18 1.928125528e+01 1.928125528e+01 2.20 1.117673301e+01 1.117673301e+01 2.22 5.664367292e+00 5.664367292e+00 2.24 1.956475213e+00 1.956475213e+00 2.26 -5.119451946e-01 -5.119451946e-01 2.28 -2.141122203e+00 -2.141122203e+00 2.30 -3.210229643e+00 -3.210229643e+00 2.32 -3.910616205e+00 -3.910616205e+00 2.34 -4.370959847e+00 -4.370959847e+00 2.36 -4.675730508e+00 -4.675730508e+00 2.38 -4.878629902e+00 -4.878629902e+00 2.40 -5.012858309e+00 -5.012858309e+00 2.42 -5.098664729e+00 -5.098664729e+00 2.44 -5.148268432e+00 -5.148268432e+00 2.46 -5.168865896e+00 -5.168865896e+00 2.48 -5.165563093e+00 -5.165563093e+00 2.50 -5.144188435e+00 -5.144188435e+00 2.52 -5.111402769e+00 -5.111402769e+00 2.54 -5.073615848e+00 -5.073615848e+00 2.56 -5.036521468e+00 -5.036521468e+00 2.58 -5.004434302e+00 -5.004434302e+00 2.60 -4.979258092e+00 -4.979258092e+00 2.62 -4.959714447e+00 -4.959714447e+00 2.64 -4.941953998e+00 -4.941953998e+00 2.66 -4.922652263e+00 -4.922652263e+00 2.68 -4.899706865e+00 -4.899706865e+00 2.70 -4.871936861e+00 -4.871936861e+00 2.72 -4.839138806e+00 -4.839138806e+00 2.74 -4.801868802e+00 -4.801868802e+00 2.76 -4.761146845e+00 -4.761146845e+00 2.78 -4.718120954e+00 -4.718120954e+00 2.80 -4.673842976e+00 -4.673842976e+00 2.82 -4.629264551e+00 -4.629264551e+00 2.84 -4.585186929e+00 -4.585186929e+00 2.86 -4.542147270e+00 -4.542147270e+00 2.88 -4.500454176e+00 -4.500454176e+00 2.90 -4.460307651e+00 -4.460307651e+00 2.92 -4.421926556e+00 -4.421926556e+00 2.94 -4.385368166e+00 -4.385368166e+00 2.96 -4.350310645e+00 -4.350310645e+00 2.98 -4.316227977e+00 -4.316227977e+00 3.00 -4.282704827e+00 -4.282704827e+00 3.02 -4.249647401e+00 -4.249647401e+00 3.04 -4.217164190e+00 -4.217164190e+00 3.06 -4.185336752e+00 -4.185336752e+00 3.08 -4.154212051e+00 -4.154212051e+00 3.10 -4.123816128e+00 -4.123816128e+00 3.12 -4.094164076e+00 -4.094164076e+00 3.14 -4.065255936e+00 -4.065255936e+00 3.16 -4.036869510e+00 -4.036869510e+00 3.18 -4.008309948e+00 -4.008309948e+00 3.20 -3.978503956e+00 -3.978503956e+00 3.22 -3.946129441e+00 -3.946129441e+00 3.24 -3.909723976e+00 -3.909723976e+00 3.26 -3.867915495e+00 -3.867915495e+00 3.28 -3.819936089e+00 -3.819936089e+00 3.30 -3.765711047e+00 -3.765711047e+00 3.32 -3.705742614e+00 -3.705742614e+00 3.34 -3.640973505e+00 -3.640973505e+00 3.36 -3.572634433e+00 -3.572634433e+00 3.38 -3.502063024e+00 -3.502063024e+00 3.40 -3.430360349e+00 -3.430360349e+00 3.42 -3.358148352e+00 -3.358148352e+00 3.44 -3.285732343e+00 -3.285732343e+00 3.46 -3.213259849e+00 -3.213259849e+00 3.48 -3.140771269e+00 -3.140771269e+00 3.50 -3.068240576e+00 -3.068240576e+00 3.52 -2.995610432e+00 -2.995610432e+00 3.54 -2.922824479e+00 -2.922824479e+00 3.56 -2.849870781e+00 -2.849870781e+00 3.58 -2.776805188e+00 -2.776805188e+00 3.60 -2.703749387e+00 -2.703749387e+00 3.62 -2.630880829e+00 -2.630880829e+00 3.64 -2.558414181e+00 -2.558414181e+00 3.66 -2.486572673e+00 -2.486572673e+00 3.68 -2.415547655e+00 -2.415547655e+00 3.70 -2.345461778e+00 -2.345461778e+00 3.72 -2.276405325e+00 -2.276405325e+00 3.74 -2.208467963e+00 -2.208467963e+00 3.76 -2.141738962e+00 -2.141738962e+00 3.78 -2.076306127e+00 -2.076306127e+00 3.80 -2.012254758e+00 -2.012254758e+00 3.82 -1.949666642e+00 -1.949666642e+00 3.84 -1.888619041e+00 -1.888619041e+00 3.86 -1.829183681e+00 -1.829183681e+00 3.88 -1.771425707e+00 -1.771425707e+00 3.90 -1.715402592e+00 -1.715402592e+00 3.92 -1.661162968e+00 -1.661162968e+00 3.94 -1.608745348e+00 -1.608745348e+00 3.96 -1.558176704e+00 -1.558176704e+00 3.98 -1.509470881e+00 -1.509470881e+00 4.00 -1.462627304e+00 -1.462627304e+00 4.02 -1.417635674e+00 -1.417635674e+00 4.04 -1.374483481e+00 -1.374483481e+00 4.06 -1.333159458e+00 -1.333159458e+00 4.08 -1.293656947e+00 -1.293656947e+00 4.10 -1.255977696e+00 -1.255977696e+00 4.12 -1.220136124e+00 -1.220136124e+00 4.14 -1.186164039e+00 -1.186164039e+00 4.16 -1.154115838e+00 -1.154115838e+00 4.18 -1.124064700e+00 -1.124064700e+00 4.20 -1.096042580e+00 -1.096042580e+00 4.22 -1.070004868e+00 -1.070004868e+00 4.24 -1.045841999e+00 -1.045841999e+00 4.26 -1.023392604e+00 -1.023392604e+00 4.28 -1.002455463e+00 -1.002455463e+00 4.30 -9.828003284e-01 -9.828003284e-01 4.32 -9.641776693e-01 -9.641776693e-01 4.34 -9.463274242e-01 -9.463274242e-01 4.36 -9.289867993e-01 -9.289867993e-01 4.38 -9.118971770e-01 -9.118971770e-01 4.40 -8.948101973e-01 -8.948101973e-01 4.42 -8.774930394e-01 -8.774930394e-01 4.44 -8.597329631e-01 -8.597329631e-01 4.46 -8.413411476e-01 -8.413411476e-01 4.48 -8.221558644e-01 -8.221558644e-01 4.50 -8.020450195e-01 -8.020450195e-01 4.52 -7.809080938e-01 -7.809080938e-01 4.54 -7.586775060e-01 -7.586775060e-01 4.56 -7.353194255e-01 -7.353194255e-01 4.58 -7.108340606e-01 -7.108340606e-01 4.60 -6.852554154e-01 -6.852554154e-01 4.62 -6.586505797e-01 -6.586505797e-01 4.64 -6.311184277e-01 -6.311184277e-01 4.66 -6.027879230e-01 -6.027879230e-01 4.68 -5.738159968e-01 -5.738159968e-01 4.70 -5.443846299e-01 -5.443846299e-01 4.72 -5.146978355e-01 -5.146978355e-01 4.74 -4.849779017e-01 -4.849779017e-01 4.76 -4.554609583e-01 -4.554609583e-01 4.78 -4.263926550e-01 -4.263926550e-01 4.80 -3.980221169e-01 -3.980221169e-01 4.82 -3.705969241e-01 -3.705969241e-01 4.84 -3.443555639e-01 -3.443555639e-01 4.86 -3.195210619e-01 -3.195210619e-01 4.88 -2.962932974e-01 -2.962932974e-01 4.90 -2.748385126e-01 -2.748385126e-01 4.92 -2.552833986e-01 -2.552833986e-01 4.94 -2.377017765e-01 -2.377017765e-01 4.96 -2.221035418e-01 -2.221035418e-01 4.98 -2.084281859e-01 -2.084281859e-01 5.00 -1.965240031e-01 -1.965240031e-01 5.02 -1.861432442e-01 -1.861432442e-01 5.04 -1.770098082e-01 -1.770098082e-01 5.06 -1.688867580e-01 -1.688867580e-01 5.08 -1.615386242e-01 -1.615386242e-01 5.10 -1.547334469e-01 -1.547334469e-01 5.12 -1.483541267e-01 -1.483541267e-01 5.14 -1.422769784e-01 -1.422769784e-01 5.16 -1.364194671e-01 -1.364194671e-01 5.18 -1.307238808e-01 -1.307238808e-01 5.20 -1.250436424e-01 -1.250436424e-01 5.22 -1.192598903e-01 -1.192598903e-01 5.24 -1.133975518e-01 -1.133975518e-01 5.26 -1.074088093e-01 -1.074088093e-01 5.28 -1.013936682e-01 -1.013936682e-01 5.30 -9.548836531e-02 -9.548836531e-02 5.32 -8.940128031e-02 -8.940128031e-02 5.34 -8.294437246e-02 -8.294437246e-02 5.36 -7.598467496e-02 -7.598467496e-02 5.38 -6.836614694e-02 -6.836614694e-02 5.40 -6.005863829e-02 -6.005863829e-02 5.42 -5.110986073e-02 -5.110986073e-02 5.44 -4.160125563e-02 -4.160125563e-02 5.46 -3.179709136e-02 -3.179709136e-02 5.48 -2.194488667e-02 -2.194488667e-02 5.50 -1.226885262e-02 -1.226885262e-02 5.52 -3.008125801e-03 -3.008125801e-03 5.54 5.669427559e-03 5.669427559e-03 5.56 1.365392346e-02 1.365392346e-02 5.58 2.087920732e-02 2.087920732e-02 5.60 2.731186250e-02 2.731186250e-02 5.62 3.294282728e-02 3.294282728e-02 5.64 3.778108434e-02 3.778108434e-02 5.66 4.184880405e-02 4.184880405e-02 5.68 4.517728638e-02 4.517728638e-02 5.70 4.780399295e-02 4.780399295e-02 5.72 4.977042442e-02 4.977042442e-02 5.74 5.112056672e-02 5.112056672e-02 5.76 5.189976838e-02 5.189976838e-02 5.78 5.215394049e-02 5.215394049e-02 5.80 5.192899412e-02 5.192899412e-02 5.82 5.127044880e-02 5.127044880e-02 5.84 5.022316112e-02 5.022316112e-02 5.86 4.883113504e-02 4.883113504e-02 5.88 4.713738519e-02 4.713738519e-02 5.90 4.518383242e-02 4.518383242e-02 5.92 4.301121660e-02 4.301121660e-02 5.94 4.065901674e-02 4.065901674e-02 5.96 3.816537137e-02 3.816537137e-02 5.98 3.556699505e-02 3.556699505e-02 6.00 3.289908836e-02 3.289908836e-02