# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2022--Bonny-G-Bakaev-A-Terentyev-D--Fe-C-Cr # implementation = 2022--Bonny-G--Fe-C-Cr--LAMMPS--ipr1 # composition = CCr2Fe # 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 2024-01-04 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 1.643777327e+03 1.643777327e+03 0.98 1.494325601e+03 1.494325601e+03 1.00 1.357715463e+03 1.357715463e+03 1.02 1.232545524e+03 1.232545524e+03 1.04 1.118459061e+03 1.118459061e+03 1.06 1.014562353e+03 1.014562353e+03 1.08 9.198071486e+02 9.198071486e+02 1.10 8.332783842e+02 8.332783842e+02 1.12 7.541454062e+02 7.541454062e+02 1.14 6.816735964e+02 6.816735964e+02 1.16 6.151771726e+02 6.151771726e+02 1.18 5.540295858e+02 5.540295858e+02 1.20 4.976729663e+02 4.976729663e+02 1.22 4.456093933e+02 4.456093933e+02 1.24 3.973942559e+02 3.973942559e+02 1.26 3.526519844e+02 3.526519844e+02 1.28 3.110330089e+02 3.110330089e+02 1.30 2.723242547e+02 2.723242547e+02 1.32 2.363384838e+02 2.363384838e+02 1.34 2.028959029e+02 2.028959029e+02 1.36 1.717846629e+02 1.717846629e+02 1.38 1.428947965e+02 1.428947965e+02 1.40 1.176587460e+02 1.176587460e+02 1.42 9.697972643e+01 9.697972643e+01 1.44 8.021889456e+01 8.021889456e+01 1.46 6.657047796e+01 6.657047796e+01 1.48 5.540095917e+01 5.540095917e+01 1.50 4.621964435e+01 4.621964435e+01 1.52 3.864873870e+01 3.864873870e+01 1.54 3.238745648e+01 3.238745648e+01 1.56 2.719360455e+01 2.719360455e+01 1.58 2.287431653e+01 2.287431653e+01 1.60 1.927154185e+01 1.927154185e+01 1.62 1.625756520e+01 1.625756520e+01 1.64 1.372940035e+01 1.372940035e+01 1.66 1.160384916e+01 1.160384916e+01 1.68 9.813230984e+00 9.813230984e+00 1.70 8.302299659e+00 8.302299659e+00 1.72 7.025921915e+00 7.025921915e+00 1.74 5.947036526e+00 5.947036526e+00 1.76 5.026023740e+00 5.026023740e+00 1.78 4.260888549e+00 4.260888549e+00 1.80 3.605231422e+00 3.605231422e+00 1.82 3.044587370e+00 3.044587370e+00 1.84 2.562981095e+00 2.562981095e+00 1.86 2.147047437e+00 2.147047437e+00 1.88 1.785616680e+00 1.785616680e+00 1.90 1.470808209e+00 1.470808209e+00 1.92 1.196098569e+00 1.196098569e+00 1.94 9.558368002e-01 9.558368002e-01 1.96 7.450693090e-01 7.450693090e-01 1.98 5.594023932e-01 5.594023932e-01 2.00 3.948984232e-01 3.948984232e-01 2.02 2.479897824e-01 2.479897824e-01 2.04 1.155335044e-01 1.155335044e-01 2.06 -1.167111951e-02 -1.167111951e-02 2.08 -1.279972997e-01 -1.279972997e-01 2.10 -2.413267230e-01 -2.413267230e-01 2.12 -3.526798477e-01 -3.526798477e-01 2.14 -4.625343022e-01 -4.625343022e-01 2.16 -5.708977859e-01 -5.708977859e-01 2.18 -6.777649636e-01 -6.777649636e-01 2.20 -7.828584629e-01 -7.828584629e-01 2.22 -8.856780783e-01 -8.856780783e-01 2.24 -9.856932528e-01 -9.856932528e-01 2.26 -1.082113327e+00 -1.082113327e+00 2.28 -1.174134183e+00 -1.174134183e+00 2.30 -1.261126512e+00 -1.261126512e+00 2.32 -1.342549378e+00 -1.342549378e+00 2.34 -1.417854564e+00 -1.417854564e+00 2.36 -1.486484378e+00 -1.486484378e+00 2.38 -1.547869985e+00 -1.547869985e+00 2.40 -1.601515258e+00 -1.601515258e+00 2.42 -1.647434271e+00 -1.647434271e+00 2.44 -1.685822610e+00 -1.685822610e+00 2.46 -1.716850772e+00 -1.716850772e+00 2.48 -1.740686774e+00 -1.740686774e+00 2.50 -1.757561151e+00 -1.757561151e+00 2.52 -1.768068722e+00 -1.768068722e+00 2.54 -1.772944255e+00 -1.772944255e+00 2.56 -1.772967141e+00 -1.772967141e+00 2.58 -1.768920185e+00 -1.768920185e+00 2.60 -1.761586216e+00 -1.761586216e+00 2.62 -1.751753876e+00 -1.751753876e+00 2.64 -1.740171387e+00 -1.740171387e+00 2.66 -1.727242194e+00 -1.727242194e+00 2.68 -1.713156907e+00 -1.713156907e+00 2.70 -1.697542935e+00 -1.697542935e+00 2.72 -1.679918436e+00 -1.679918436e+00 2.74 -1.660320751e+00 -1.660320751e+00 2.76 -1.638842965e+00 -1.638842965e+00 2.78 -1.615557903e+00 -1.615557903e+00 2.80 -1.590612877e+00 -1.590612877e+00 2.82 -1.564089277e+00 -1.564089277e+00 2.84 -1.536089056e+00 -1.536089056e+00 2.86 -1.506710627e+00 -1.506710627e+00 2.88 -1.476023849e+00 -1.476023849e+00 2.90 -1.444074992e+00 -1.444074992e+00 2.92 -1.410915964e+00 -1.410915964e+00 2.94 -1.376593323e+00 -1.376593323e+00 2.96 -1.341143017e+00 -1.341143017e+00 2.98 -1.304585936e+00 -1.304585936e+00 3.00 -1.266921003e+00 -1.266921003e+00 3.02 -1.228113905e+00 -1.228113905e+00 3.04 -1.195102771e+00 -1.195102771e+00 3.06 -1.153411590e+00 -1.153411590e+00 3.08 -1.109932829e+00 -1.109932829e+00 3.10 -1.063946496e+00 -1.063946496e+00 3.12 -1.013824908e+00 -1.013824908e+00 3.14 -9.553009368e-01 -9.553009368e-01 3.16 -8.483181366e-01 -8.483181366e-01 3.18 -9.841461855e-01 -9.841461855e-01 3.20 -1.638643811e+00 -1.638643811e+00 3.22 -2.910441839e+00 -2.910441839e+00 3.24 -4.775900526e+00 -4.775900526e+00 3.26 -7.133042926e+00 -7.133042926e+00 3.28 -9.835809506e+00 -9.835809506e+00 3.30 -1.272008030e+01 -1.272008030e+01 3.32 -1.562275432e+01 -1.562275432e+01 3.34 -1.839504725e+01 -1.839504725e+01 3.36 -2.091104763e+01 -2.091104763e+01 3.38 -2.307245717e+01 -2.307245717e+01 3.40 -2.481033327e+01 -2.481033327e+01 3.42 -2.608454925e+01 -2.608454925e+01 3.44 -2.688159231e+01 -2.688159231e+01 3.46 -2.721122931e+01 -2.721122931e+01 3.48 -2.710248554e+01 -2.710248554e+01 3.50 -2.659928451e+01 -2.659928451e+01 3.52 -2.575609711e+01 -2.575609711e+01 3.54 -2.463382234e+01 -2.463382234e+01 3.56 -2.329603611e+01 -2.329603611e+01 3.58 -2.180575028e+01 -2.180575028e+01 3.60 -2.022276100e+01 -2.022276100e+01 3.62 -1.860160160e+01 -1.860160160e+01 3.64 -1.699010268e+01 -1.699010268e+01 3.66 -1.542272399e+01 -1.542272399e+01 3.68 -1.391351205e+01 -1.391351205e+01 3.70 -1.247209178e+01 -1.247209178e+01 3.72 -1.110639005e+01 -1.110639005e+01 3.74 -9.822652018e+00 -9.822652018e+00 3.76 -8.625483317e+00 -8.625483317e+00 3.78 -7.517915570e+00 -7.517915570e+00 3.80 -6.501492690e+00 -6.501492690e+00 3.82 -5.576375203e+00 -5.576375203e+00 3.84 -4.741457558e+00 -4.741457558e+00 3.86 -3.994505717e+00 -3.994505717e+00 3.88 -3.332301423e+00 -3.332301423e+00 3.90 -2.750483259e+00 -2.750483259e+00 3.92 -2.245313758e+00 -2.245313758e+00 3.94 -1.812157765e+00 -1.812157765e+00 3.96 -1.442416233e+00 -1.442416233e+00 3.98 -1.128587906e+00 -1.128587906e+00 4.00 -8.652773247e-01 -8.652773247e-01 4.02 -6.490727424e-01 -6.490727424e-01 4.04 -4.755286092e-01 -4.755286092e-01 4.06 -3.393560072e-01 -3.393560072e-01 4.08 -2.350533058e-01 -2.350533058e-01 4.10 -1.572919967e-01 -1.572919967e-01 4.12 -1.011338971e-01 -1.011338971e-01 4.14 -6.213733121e-02 -6.213733121e-02 4.16 -3.639407813e-02 -3.639407813e-02 4.18 -2.052580586e-02 -2.052580586e-02 4.20 -1.165839997e-02 -1.165839997e-02 4.22 -7.435212479e-03 -7.435212479e-03 4.24 -6.162508679e-03 -6.162508679e-03 4.26 -6.659129710e-03 -6.659129710e-03 4.28 -8.105825169e-03 -8.105825169e-03 4.30 -9.949802448e-03 -9.949802448e-03 4.32 -1.183142182e-02 -1.183142182e-02 4.34 -1.352878771e-02 -1.352878771e-02 4.36 -1.491658280e-02 -1.491658280e-02 4.38 -1.593604259e-02 -1.593604259e-02 4.40 -1.657347442e-02 -1.657347442e-02 4.42 -1.684518530e-02 -1.684518530e-02 4.44 -1.678709801e-02 -1.678709801e-02 4.46 -1.644770650e-02 -1.644770650e-02 4.48 -1.588334543e-02 -1.588334543e-02 4.50 -1.515502862e-02 -1.515502862e-02 4.52 -1.432634662e-02 -1.432634662e-02 4.54 -1.346210252e-02 -1.346210252e-02 4.56 -1.262160336e-02 -1.262160336e-02 4.58 -1.182208739e-02 -1.182208739e-02 4.60 -1.106248885e-02 -1.106248885e-02 4.62 -1.034167218e-02 -1.034167218e-02 4.64 -9.658510647e-03 -9.658510647e-03 4.66 -9.011880526e-03 -9.011880526e-03 4.68 -8.400659836e-03 -8.400659836e-03 4.70 -7.823744126e-03 -7.823744126e-03 4.72 -7.280013221e-03 -7.280013221e-03 4.74 -6.768381617e-03 -6.768381617e-03 4.76 -6.287728313e-03 -6.287728313e-03 4.78 -5.836985528e-03 -5.836985528e-03 4.80 -5.415044721e-03 -5.415044721e-03 4.82 -5.020811611e-03 -5.020811611e-03 4.84 -4.653267082e-03 -4.653267082e-03 4.86 -4.311246204e-03 -4.311246204e-03 4.88 -3.993672793e-03 -3.993672793e-03 4.90 -3.699590485e-03 -3.699590485e-03 4.92 -3.427934071e-03 -3.427934071e-03 4.94 -3.176323761e-03 -3.176323761e-03 4.96 -2.944572218e-03 -2.944572218e-03 4.98 -2.732808021e-03 -2.732808021e-03 5.00 -2.540713644e-03 -2.540713644e-03 5.02 -2.367706173e-03 -2.367706173e-03 5.04 -2.213722122e-03 -2.213722122e-03 5.06 -2.076632945e-03 -2.076632945e-03 5.08 -1.952978959e-03 -1.952978959e-03 5.10 -1.840214997e-03 -1.840214997e-03 5.12 -1.735797118e-03 -1.735797118e-03 5.14 -1.638622614e-03 -1.638622614e-03 5.16 -1.548250891e-03 -1.548250891e-03 5.18 -1.464232941e-03 -1.464232941e-03 5.20 -1.386090905e-03 -1.386090905e-03 5.22 -1.313469848e-03 -1.313469848e-03 5.24 -1.245585323e-03 -1.245585323e-03 5.26 -1.181243248e-03 -1.181243248e-03 5.28 -1.119437968e-03 -1.119437968e-03 5.30 -6.078377659e-04 -6.074703218e-04 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