# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2025--Sharifi-H-Wick-C-D--Cu-Ti-Cr # implementation = 2025--Sharifi-H--Cu-Ti-Cr--LAMMPS--ipr1 # composition = Cr2CuTi # 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 2025-07-01 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 2.675537473e+02 2.675537473e+02 1.00 2.512598370e+02 2.512598370e+02 1.02 2.361369309e+02 2.361369309e+02 1.04 2.231074198e+02 2.231074198e+02 1.06 2.117026967e+02 2.117026967e+02 1.08 2.013855509e+02 2.013855509e+02 1.10 1.917677272e+02 1.917677272e+02 1.12 1.825454560e+02 1.825454560e+02 1.14 1.735983481e+02 1.735983481e+02 1.16 1.648645861e+02 1.648645861e+02 1.18 1.563140481e+02 1.563140481e+02 1.20 1.479380527e+02 1.479380527e+02 1.22 1.397417161e+02 1.397417161e+02 1.24 1.317383338e+02 1.317383338e+02 1.26 1.239453247e+02 1.239453247e+02 1.28 1.163813933e+02 1.163813933e+02 1.30 1.090645891e+02 1.090645891e+02 1.32 1.020110478e+02 1.020110478e+02 1.34 9.523424467e+01 9.523424467e+01 1.36 8.874463065e+01 8.874463065e+01 1.38 8.254950295e+01 8.254950295e+01 1.40 7.665306240e+01 7.665306240e+01 1.42 7.105660386e+01 7.105660386e+01 1.44 6.575879347e+01 6.575879347e+01 1.46 6.075596303e+01 6.075596303e+01 1.48 5.604242889e+01 5.604242889e+01 1.50 5.161081786e+01 5.161081786e+01 1.52 4.745238148e+01 4.745238148e+01 1.54 4.355728792e+01 4.355728792e+01 1.56 3.991486755e+01 3.991486755e+01 1.58 3.651386531e+01 3.651386531e+01 1.60 3.334267264e+01 3.334267264e+01 1.62 3.038950980e+01 3.038950980e+01 1.64 2.764257691e+01 2.764257691e+01 1.66 2.509017373e+01 2.509017373e+01 1.68 2.272082001e+01 2.272082001e+01 1.70 2.052334436e+01 2.052334436e+01 1.72 1.848695016e+01 1.848695016e+01 1.74 1.660126543e+01 1.660126543e+01 1.76 1.485637872e+01 1.485637872e+01 1.78 1.324286246e+01 1.324286246e+01 1.80 1.175180093e+01 1.175180093e+01 1.82 1.037477082e+01 1.037477082e+01 1.84 9.103829531e+00 9.103829531e+00 1.86 7.931509291e+00 7.931509291e+00 1.88 6.850804489e+00 6.850804489e+00 1.90 5.855167804e+00 5.855167804e+00 1.92 4.938494331e+00 4.938494331e+00 1.94 4.095093948e+00 4.095093948e+00 1.96 3.319673493e+00 3.319673493e+00 1.98 2.607318529e+00 2.607318529e+00 2.00 1.953474504e+00 1.953474504e+00 2.02 1.353927662e+00 1.353927662e+00 2.04 8.047849708e-01 8.047849708e-01 2.06 3.024414102e-01 3.024414102e-01 2.08 -1.564467372e-01 -1.564467372e-01 2.10 -5.749199789e-01 -5.749199789e-01 2.12 -9.557856614e-01 -9.557856614e-01 2.14 -1.301671913e+00 -1.301671913e+00 2.16 -1.615038844e+00 -1.615038844e+00 2.18 -1.898191519e+00 -1.898191519e+00 2.20 -2.153297677e+00 -2.153297677e+00 2.22 -2.382385974e+00 -2.382385974e+00 2.24 -2.587351247e+00 -2.587351247e+00 2.26 -2.769963033e+00 -2.769963033e+00 2.28 -2.931873526e+00 -2.931873526e+00 2.30 -3.074625048e+00 -3.074625048e+00 2.32 -3.199657040e+00 -3.199657040e+00 2.34 -3.308312613e+00 -3.308312613e+00 2.36 -3.401844688e+00 -3.401844688e+00 2.38 -3.481421743e+00 -3.481421743e+00 2.40 -3.548133204e+00 -3.548133204e+00 2.42 -3.602994484e+00 -3.602994484e+00 2.44 -3.646951711e+00 -3.646951711e+00 2.46 -3.680886146e+00 -3.680886146e+00 2.48 -3.705618329e+00 -3.705618329e+00 2.50 -3.721912433e+00 -3.721912433e+00 2.52 -3.730489983e+00 -3.730489983e+00 2.54 -3.732028766e+00 -3.732028766e+00 2.56 -3.727134449e+00 -3.727134449e+00 2.58 -3.716356161e+00 -3.716356161e+00 2.60 -3.700205362e+00 -3.700205362e+00 2.62 -3.679158356e+00 -3.679158356e+00 2.64 -3.653658423e+00 -3.653658423e+00 2.66 -3.624117828e+00 -3.624117828e+00 2.68 -3.590919734e+00 -3.590919734e+00 2.70 -3.554420011e+00 -3.554420011e+00 2.72 -3.514948947e+00 -3.514948947e+00 2.74 -3.472812864e+00 -3.472812864e+00 2.76 -3.428295628e+00 -3.428295628e+00 2.78 -3.381660052e+00 -3.381660052e+00 2.80 -3.333149182e+00 -3.333149182e+00 2.82 -3.282987477e+00 -3.282987477e+00 2.84 -3.231381873e+00 -3.231381873e+00 2.86 -3.178522756e+00 -3.178522756e+00 2.88 -3.124584853e+00 -3.124584853e+00 2.90 -3.069728053e+00 -3.069728053e+00 2.92 -3.014098180e+00 -3.014098180e+00 2.94 -2.957827728e+00 -2.957827728e+00 2.96 -2.901036562e+00 -2.901036562e+00 2.98 -2.843832590e+00 -2.843832590e+00 3.00 -2.786312408e+00 -2.786312408e+00 3.02 -2.728561899e+00 -2.728561899e+00 3.04 -2.670656777e+00 -2.670656777e+00 3.06 -2.612663184e+00 -2.612663184e+00 3.08 -2.554638387e+00 -2.554638387e+00 3.10 -2.496630741e+00 -2.496630741e+00 3.12 -2.438680568e+00 -2.438680568e+00 3.14 -2.380820494e+00 -2.380820494e+00 3.16 -2.323075916e+00 -2.323075916e+00 3.18 -2.265465480e+00 -2.265465480e+00 3.20 -2.208001604e+00 -2.208001604e+00 3.22 -2.150691065e+00 -2.150691065e+00 3.24 -2.093535659e+00 -2.093535659e+00 3.26 -2.036532975e+00 -2.036532975e+00 3.28 -1.979677303e+00 -1.979677303e+00 3.30 -1.922960688e+00 -1.922960688e+00 3.32 -1.866374184e+00 -1.866374184e+00 3.34 -1.809909296e+00 -1.809909296e+00 3.36 -1.753559637e+00 -1.753559637e+00 3.38 -1.697322793e+00 -1.697322793e+00 3.40 -1.641202364e+00 -1.641202364e+00 3.42 -1.585210138e+00 -1.585210138e+00 3.44 -1.529368300e+00 -1.529368300e+00 3.46 -1.473711574e+00 -1.473711574e+00 3.48 -1.418289125e+00 -1.418289125e+00 3.50 -1.363166056e+00 -1.363166056e+00 3.52 -1.308424287e+00 -1.308424287e+00 3.54 -1.254162633e+00 -1.254162633e+00 3.56 -1.200495920e+00 -1.200495920e+00 3.58 -1.147553047e+00 -1.147553047e+00 3.60 -1.095473985e+00 -1.095473985e+00 3.62 -1.044405829e+00 -1.044405829e+00 3.64 -9.944981238e-01 -9.944981238e-01 3.66 -9.458977766e-01 -9.458977766e-01 3.68 -8.987439553e-01 -8.987439553e-01 3.70 -8.531633536e-01 -8.531633536e-01 3.72 -8.092661835e-01 -8.092661835e-01 3.74 -7.671431500e-01 -7.671431500e-01 3.76 -7.268635410e-01 -7.268635410e-01 3.78 -6.884744294e-01 -6.884744294e-01 3.80 -6.520008661e-01 -6.520008661e-01 3.82 -6.174468618e-01 -6.174468618e-01 3.84 -5.847969163e-01 -5.847969163e-01 3.86 -5.540178702e-01 -5.540178702e-01 3.88 -5.250608928e-01 -5.250608928e-01 3.90 -4.978634897e-01 -4.978634897e-01 3.92 -4.723514821e-01 -4.723514821e-01 3.94 -4.484409527e-01 -4.484409527e-01 3.96 -4.260401994e-01 -4.260401994e-01 3.98 -4.050517314e-01 -4.050517314e-01 4.00 -3.853743288e-01 -3.853743288e-01 4.02 -3.669051646e-01 -3.669051646e-01 4.04 -3.495419405e-01 -3.495419405e-01 4.06 -3.331849670e-01 -3.331849670e-01 4.08 -3.177390922e-01 -3.177390922e-01 4.10 -3.031153771e-01 -3.031153771e-01 4.12 -2.892324264e-01 -2.892324264e-01 4.14 -2.760173024e-01 -2.760173024e-01 4.16 -2.634059881e-01 -2.634059881e-01 4.18 -2.513434007e-01 -2.513434007e-01 4.20 -2.397829959e-01 -2.397829959e-01 4.22 -2.286860429e-01 -2.286860429e-01 4.24 -2.180206624e-01 -2.180206624e-01 4.26 -2.076175955e-01 -2.076175955e-01 4.28 -1.946084741e-01 -1.946084741e-01 4.30 -1.715452398e-01 -1.715452398e-01 4.32 -1.373405840e-01 -1.373405840e-01 4.34 -1.225502478e-01 -1.225502478e-01 4.36 -1.156351895e-01 -1.156351895e-01 4.38 -1.089868572e-01 -1.089868572e-01 4.40 -1.025963716e-01 -1.025963716e-01 4.42 -9.645529645e-02 -9.645529645e-02 4.44 -9.055552667e-02 -9.055552667e-02 4.46 -8.488922305e-02 -8.488922305e-02 4.48 -7.944877722e-02 -7.944877722e-02 4.50 -7.422679290e-02 -7.422679290e-02 4.52 -6.921607574e-02 -6.921607574e-02 4.54 -6.440962722e-02 -6.440962722e-02 4.56 -5.980064022e-02 -5.980064022e-02 4.58 -5.538249535e-02 -5.538249535e-02 4.60 -5.114875741e-02 -5.114875741e-02 4.62 -4.709317189e-02 -4.709317189e-02 4.64 -4.320966149e-02 -4.320966149e-02 4.66 -3.949232259e-02 -3.949232259e-02 4.68 -3.593542169e-02 -3.593542169e-02 4.70 -3.253339185e-02 -3.253339185e-02 4.72 -2.928082909e-02 -2.928082909e-02 4.74 -2.617248889e-02 -2.617248889e-02 4.76 -2.320328255e-02 -2.320328255e-02 4.78 -2.036827368e-02 -2.036827368e-02 4.80 -1.766267464e-02 -1.766267464e-02 4.82 -1.508184306e-02 -1.508184306e-02 4.84 -1.262127835e-02 -1.262127835e-02 4.86 -1.027661822e-02 -1.027661822e-02 4.88 -8.043635343e-03 -8.043635343e-03 4.90 -5.918233847e-03 -5.918233847e-03 4.92 -3.895088068e-03 -3.895088068e-03 4.94 -2.037594646e-03 -2.037594646e-03 4.96 -7.747992293e-04 -7.747992293e-04 4.98 -5.484890208e-04 -5.484890208e-04 5.00 -1.664678369e-24 -1.660201402e-24 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