# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2025--Sharifi-H-Wick-C-D--Cr-Al-Fe # implementation = 2025--Sharifi-H--Cr-Al-Fe--LAMMPS--ipr1 # composition = AlCr2Fe # 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 1.588618931e+02 1.588618931e+02 1.00 1.525291945e+02 1.525291945e+02 1.02 1.464066750e+02 1.464066750e+02 1.04 1.402967556e+02 1.402967556e+02 1.06 1.341004479e+02 1.341004479e+02 1.08 1.277850420e+02 1.277850420e+02 1.10 1.213604190e+02 1.213604190e+02 1.12 1.148619413e+02 1.148619413e+02 1.14 1.083383341e+02 1.083383341e+02 1.16 1.018433158e+02 1.018433158e+02 1.18 9.543002096e+01 9.543002096e+01 1.20 8.914747253e+01 8.914747253e+01 1.22 8.303853980e+01 8.303853980e+01 1.24 7.713894523e+01 7.713894523e+01 1.26 7.147699798e+01 7.147699798e+01 1.28 6.607381909e+01 6.607381909e+01 1.30 6.094388193e+01 6.094388193e+01 1.32 5.609571926e+01 5.609571926e+01 1.34 5.153269179e+01 5.153269179e+01 1.36 4.725375568e+01 4.725375568e+01 1.38 4.325424461e+01 4.325424461e+01 1.40 3.952660846e+01 3.952660846e+01 1.42 3.606108123e+01 3.606108123e+01 1.44 3.284627515e+01 3.284627515e+01 1.46 2.986967923e+01 2.986967923e+01 1.48 2.711808381e+01 2.711808381e+01 1.50 2.457793650e+01 2.457793650e+01 1.52 2.223563164e+01 2.223563164e+01 1.54 2.007774022e+01 2.007774022e+01 1.56 1.809118787e+01 1.809118787e+01 1.58 1.626338830e+01 1.626338830e+01 1.60 1.458233889e+01 1.458233889e+01 1.62 1.303668472e+01 1.303668472e+01 1.64 1.161575450e+01 1.161575450e+01 1.66 1.030957220e+01 1.030957220e+01 1.68 9.108866457e+00 9.108866457e+00 1.70 8.005060847e+00 8.005060847e+00 1.72 6.990251866e+00 6.990251866e+00 1.74 6.057180057e+00 6.057180057e+00 1.76 5.199197076e+00 5.199197076e+00 1.78 4.410267312e+00 4.410267312e+00 1.80 3.684936461e+00 3.684936461e+00 1.82 3.018217569e+00 3.018217569e+00 1.84 2.405539506e+00 2.405539506e+00 1.86 1.842706608e+00 1.842706608e+00 1.88 1.325866062e+00 1.325866062e+00 1.90 8.514833869e-01 8.514833869e-01 1.92 4.162929552e-01 4.162929552e-01 1.94 1.723141277e-02 1.723141277e-02 1.96 -3.485231217e-01 -3.485231217e-01 1.98 -6.835594906e-01 -6.835594906e-01 2.00 -9.902528455e-01 -9.902528455e-01 2.02 -1.270782403e+00 -1.270782403e+00 2.04 -1.527149795e+00 -1.527149795e+00 2.06 -1.761196195e+00 -1.761196195e+00 2.08 -1.974616137e+00 -1.974616137e+00 2.10 -2.168969802e+00 -2.168969802e+00 2.12 -2.345694080e+00 -2.345694080e+00 2.14 -2.506112694e+00 -2.506112694e+00 2.16 -2.651445485e+00 -2.651445485e+00 2.18 -2.782818568e+00 -2.782818568e+00 2.20 -2.901277014e+00 -2.901277014e+00 2.22 -3.007785451e+00 -3.007785451e+00 2.24 -3.103232651e+00 -3.103232651e+00 2.26 -3.188437836e+00 -3.188437836e+00 2.28 -3.264156440e+00 -3.264156440e+00 2.30 -3.331085396e+00 -3.331085396e+00 2.32 -3.389867957e+00 -3.389867957e+00 2.34 -3.441098128e+00 -3.441098128e+00 2.36 -3.485324711e+00 -3.485324711e+00 2.38 -3.523055009e+00 -3.523055009e+00 2.40 -3.554758229e+00 -3.554758229e+00 2.42 -3.580868579e+00 -3.580868579e+00 2.44 -3.601788116e+00 -3.601788116e+00 2.46 -3.617889355e+00 -3.617889355e+00 2.48 -3.629517647e+00 -3.629517647e+00 2.50 -3.636993368e+00 -3.636993368e+00 2.52 -3.640613918e+00 -3.640613918e+00 2.54 -3.640655551e+00 -3.640655551e+00 2.56 -3.637375054e+00 -3.637375054e+00 2.58 -3.631011282e+00 -3.631011282e+00 2.60 -3.621786569e+00 -3.621786569e+00 2.62 -3.609908081e+00 -3.609908081e+00 2.64 -3.595570268e+00 -3.595570268e+00 2.66 -3.578955616e+00 -3.578955616e+00 2.68 -3.560234286e+00 -3.560234286e+00 2.70 -3.539565007e+00 -3.539565007e+00 2.72 -3.517095951e+00 -3.517095951e+00 2.74 -3.492965531e+00 -3.492965531e+00 2.76 -3.467303132e+00 -3.467303132e+00 2.78 -3.440229788e+00 -3.440229788e+00 2.80 -3.411858791e+00 -3.411858791e+00 2.82 -3.382296263e+00 -3.382296263e+00 2.84 -3.351641674e+00 -3.351641674e+00 2.86 -3.319988315e+00 -3.319988315e+00 2.88 -3.287423738e+00 -3.287423738e+00 2.90 -3.254030158e+00 -3.254030158e+00 2.92 -3.219884823e+00 -3.219884823e+00 2.94 -3.185060352e+00 -3.185060352e+00 2.96 -3.149625046e+00 -3.149625046e+00 2.98 -3.113643181e+00 -3.113643181e+00 3.00 -3.077175264e+00 -3.077175264e+00 3.02 -3.040278286e+00 -3.040278286e+00 3.04 -3.003005938e+00 -3.003005938e+00 3.06 -2.965408825e+00 -2.965408825e+00 3.08 -2.927534651e+00 -2.927534651e+00 3.10 -2.889428403e+00 -2.889428403e+00 3.12 -2.851132506e+00 -2.851132506e+00 3.14 -2.812686979e+00 -2.812686979e+00 3.16 -2.774129577e+00 -2.774129577e+00 3.18 -2.735495911e+00 -2.735495911e+00 3.20 -2.696819581e+00 -2.696819581e+00 3.22 -2.658132276e+00 -2.658132276e+00 3.24 -2.619463885e+00 -2.619463885e+00 3.26 -2.580842590e+00 -2.580842590e+00 3.28 -2.542294960e+00 -2.542294960e+00 3.30 -2.503846028e+00 -2.503846028e+00 3.32 -2.465519376e+00 -2.465519376e+00 3.34 -2.427337205e+00 -2.427337205e+00 3.36 -2.389320404e+00 -2.389320404e+00 3.38 -2.351488613e+00 -2.351488613e+00 3.40 -2.313860288e+00 -2.313860288e+00 3.42 -2.276452750e+00 -2.276452750e+00 3.44 -2.239282246e+00 -2.239282246e+00 3.46 -2.202363996e+00 -2.202363996e+00 3.48 -2.165712237e+00 -2.165712237e+00 3.50 -2.129340275e+00 -2.129340275e+00 3.52 -2.093260521e+00 -2.093260521e+00 3.54 -2.057484536e+00 -2.057484536e+00 3.56 -2.022023064e+00 -2.022023064e+00 3.58 -1.986886072e+00 -1.986886072e+00 3.60 -1.952082786e+00 -1.952082786e+00 3.62 -1.917621717e+00 -1.917621717e+00 3.64 -1.883510697e+00 -1.883510697e+00 3.66 -1.849756911e+00 -1.849756911e+00 3.68 -1.816366918e+00 -1.816366918e+00 3.70 -1.783346686e+00 -1.783346686e+00 3.72 -1.750701612e+00 -1.750701612e+00 3.74 -1.718436551e+00 -1.718436551e+00 3.76 -1.686555837e+00 -1.686555837e+00 3.78 -1.655063307e+00 -1.655063307e+00 3.80 -1.623962323e+00 -1.623962323e+00 3.82 -1.593255794e+00 -1.593255794e+00 3.84 -1.562946194e+00 -1.562946194e+00 3.86 -1.533035583e+00 -1.533035583e+00 3.88 -1.503525625e+00 -1.503525625e+00 3.90 -1.474417608e+00 -1.474417608e+00 3.92 -1.445712457e+00 -1.445712457e+00 3.94 -1.417410756e+00 -1.417410756e+00 3.96 -1.389512761e+00 -1.389512761e+00 3.98 -1.362018416e+00 -1.362018416e+00 4.00 -1.334927367e+00 -1.334927367e+00 4.02 -1.308238979e+00 -1.308238979e+00 4.04 -1.281952348e+00 -1.281952348e+00 4.06 -1.256066315e+00 -1.256066315e+00 4.08 -1.230579478e+00 -1.230579478e+00 4.10 -1.205490207e+00 -1.205490207e+00 4.12 -1.180796651e+00 -1.180796651e+00 4.14 -1.156496757e+00 -1.156496757e+00 4.16 -1.132588274e+00 -1.132588274e+00 4.18 -1.109068768e+00 -1.109068768e+00 4.20 -1.085935633e+00 -1.085935633e+00 4.22 -1.063186095e+00 -1.063186095e+00 4.24 -1.040817231e+00 -1.040817231e+00 4.26 -1.018426338e+00 -1.018426338e+00 4.28 -9.878837139e-01 -9.878837139e-01 4.30 -9.250795308e-01 -9.250795308e-01 4.32 -8.092830708e-01 -8.092830708e-01 4.34 -7.559198641e-01 -7.559198641e-01 4.36 -7.395267755e-01 -7.395267755e-01 4.38 -7.234287113e-01 -7.234287113e-01 4.40 -7.076220275e-01 -7.076220275e-01 4.42 -6.921030357e-01 -6.921030357e-01 4.44 -6.768680078e-01 -6.768680078e-01 4.46 -6.619131810e-01 -6.619131810e-01 4.48 -6.472347617e-01 -6.472347617e-01 4.50 -6.328289301e-01 -6.328289301e-01 4.52 -6.186918438e-01 -6.186918438e-01 4.54 -6.048196414e-01 -6.048196414e-01 4.56 -5.912084465e-01 -5.912084465e-01 4.58 -5.778543707e-01 -5.778543707e-01 4.60 -5.647535165e-01 -5.647535165e-01 4.62 -5.519019806e-01 -5.519019806e-01 4.64 -5.392958567e-01 -5.392958567e-01 4.66 -5.269312378e-01 -5.269312378e-01 4.68 -5.148042187e-01 -5.148042187e-01 4.70 -5.029108987e-01 -5.029108987e-01 4.72 -4.912473831e-01 -4.912473831e-01 4.74 -4.798097857e-01 -4.798097857e-01 4.76 -4.685942306e-01 -4.685942306e-01 4.78 -4.575968536e-01 -4.575968536e-01 4.80 -4.468138043e-01 -4.468138043e-01 4.82 -4.362412472e-01 -4.362412472e-01 4.84 -4.258753636e-01 -4.258753636e-01 4.86 -4.157123520e-01 -4.157123520e-01 4.88 -4.057484304e-01 -4.057484304e-01 4.90 -3.959798363e-01 -3.959798363e-01 4.92 -3.854417375e-01 -3.854417375e-01 4.94 -3.621166948e-01 -3.621166948e-01 4.96 -2.961001097e-01 -2.961001097e-01 4.98 -1.550031240e-01 -1.550031240e-01 5.00 -5.132602353e-24 -5.133851452e-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