# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2025--Sharifi-H-Wick-C-D--Cu-Ti-Fe # implementation = 2025--Sharifi-H--Cu-Ti-Fe--LAMMPS--ipr1 # composition = Cu2FeTi # 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 3.674259136e+02 3.674259136e+02 1.00 3.397446745e+02 3.397446745e+02 1.02 3.143940974e+02 3.143940974e+02 1.04 2.911223825e+02 2.911223825e+02 1.06 2.697084259e+02 2.697084259e+02 1.08 2.499594156e+02 2.499594156e+02 1.10 2.317079471e+02 2.317079471e+02 1.12 2.148090117e+02 2.148090117e+02 1.14 1.991370511e+02 1.991370511e+02 1.16 1.845831906e+02 1.845831906e+02 1.18 1.710527317e+02 1.710527317e+02 1.20 1.584629289e+02 1.584629289e+02 1.22 1.467410577e+02 1.467410577e+02 1.24 1.358227636e+02 1.358227636e+02 1.26 1.256506659e+02 1.256506659e+02 1.28 1.161731918e+02 1.161731918e+02 1.30 1.073435720e+02 1.073435720e+02 1.32 9.911902323e+01 9.911902323e+01 1.34 9.146015448e+01 9.146015448e+01 1.36 8.433048558e+01 8.433048558e+01 1.38 7.769605932e+01 7.769605932e+01 1.40 7.152513373e+01 7.152513373e+01 1.42 6.578793948e+01 6.578793948e+01 1.44 6.045648996e+01 6.045648996e+01 1.46 5.550443121e+01 5.550443121e+01 1.48 5.090692351e+01 5.090692351e+01 1.50 4.664054666e+01 4.664054666e+01 1.52 4.268322290e+01 4.268322290e+01 1.54 3.901415114e+01 3.901415114e+01 1.56 3.561374142e+01 3.561374142e+01 1.58 3.246355814e+01 3.246355814e+01 1.60 2.954626883e+01 2.954626883e+01 1.62 2.684560069e+01 2.684560069e+01 1.64 2.434630002e+01 2.434630002e+01 1.66 2.203409074e+01 2.203409074e+01 1.68 1.989563349e+01 1.989563349e+01 1.70 1.791848498e+01 1.791848498e+01 1.72 1.609105713e+01 1.609105713e+01 1.74 1.440257628e+01 1.440257628e+01 1.76 1.284304123e+01 1.284304123e+01 1.78 1.140318232e+01 1.140318232e+01 1.80 1.007441673e+01 1.007441673e+01 1.82 8.848754558e+00 8.848754558e+00 1.84 7.718738843e+00 7.718738843e+00 1.86 6.677411263e+00 6.677411263e+00 1.88 5.718262651e+00 5.718262651e+00 1.90 4.835219194e+00 4.835219194e+00 1.92 4.022627228e+00 4.022627228e+00 1.94 3.275235737e+00 3.275235737e+00 1.96 2.588177333e+00 2.588177333e+00 1.98 1.956948005e+00 1.956948005e+00 2.00 1.377383136e+00 1.377383136e+00 2.02 8.456190765e-01 8.456190765e-01 2.04 3.580636765e-01 3.580636765e-01 2.06 -8.860513841e-02 -8.860513841e-02 2.08 -4.974580515e-01 -4.974580515e-01 2.10 -8.713336700e-01 -8.713336700e-01 2.12 -1.212856295e+00 -1.212856295e+00 2.14 -1.524452333e+00 -1.524452333e+00 2.16 -1.808365444e+00 -1.808365444e+00 2.18 -2.066670484e+00 -2.066670484e+00 2.20 -2.301286397e+00 -2.301286397e+00 2.22 -2.513988123e+00 -2.513988123e+00 2.24 -2.706421843e+00 -2.706421843e+00 2.26 -2.880120073e+00 -2.880120073e+00 2.28 -3.036500259e+00 -3.036500259e+00 2.30 -3.176872027e+00 -3.176872027e+00 2.32 -3.302445573e+00 -3.302445573e+00 2.34 -3.414339376e+00 -3.414339376e+00 2.36 -3.513587328e+00 -3.513587328e+00 2.38 -3.601145300e+00 -3.601145300e+00 2.40 -3.677897186e+00 -3.677897186e+00 2.42 -3.744664125e+00 -3.744664125e+00 2.44 -3.802216244e+00 -3.802216244e+00 2.46 -3.851266907e+00 -3.851266907e+00 2.48 -3.892474953e+00 -3.892474953e+00 2.50 -3.926448948e+00 -3.926448948e+00 2.52 -3.953751091e+00 -3.953751091e+00 2.54 -3.974900668e+00 -3.974900668e+00 2.56 -3.990376645e+00 -3.990376645e+00 2.58 -4.000621461e+00 -4.000621461e+00 2.60 -4.006044243e+00 -4.006044243e+00 2.62 -4.007023387e+00 -4.007023387e+00 2.64 -4.003908944e+00 -4.003908944e+00 2.66 -3.997024817e+00 -3.997024817e+00 2.68 -3.986670786e+00 -3.986670786e+00 2.70 -3.973124370e+00 -3.973124370e+00 2.72 -3.956642549e+00 -3.956642549e+00 2.74 -3.937463340e+00 -3.937463340e+00 2.76 -3.915807260e+00 -3.915807260e+00 2.78 -3.891878672e+00 -3.891878672e+00 2.80 -3.865867023e+00 -3.865867023e+00 2.82 -3.837947991e+00 -3.837947991e+00 2.84 -3.808284548e+00 -3.808284548e+00 2.86 -3.777027934e+00 -3.777027934e+00 2.88 -3.744318569e+00 -3.744318569e+00 2.90 -3.710286894e+00 -3.710286894e+00 2.92 -3.675054154e+00 -3.675054154e+00 2.94 -3.638733132e+00 -3.638733132e+00 2.96 -3.601428828e+00 -3.601428828e+00 2.98 -3.563239107e+00 -3.563239107e+00 3.00 -3.524255304e+00 -3.524255304e+00 3.02 -3.484761419e+00 -3.484761419e+00 3.04 -3.447255960e+00 -3.447255960e+00 3.06 -3.412567553e+00 -3.412567553e+00 3.08 -3.371041693e+00 -3.371041693e+00 3.10 -3.328982661e+00 -3.328982661e+00 3.12 -3.286579099e+00 -3.286579099e+00 3.14 -3.243890848e+00 -3.243890848e+00 3.16 -3.200975005e+00 -3.200975005e+00 3.18 -3.157886224e+00 -3.157886224e+00 3.20 -3.114676939e+00 -3.114676939e+00 3.22 -3.071397506e+00 -3.071397506e+00 3.24 -3.028096248e+00 -3.028096248e+00 3.26 -2.984819399e+00 -2.984819399e+00 3.28 -2.941610939e+00 -2.941610939e+00 3.30 -2.898512338e+00 -2.898512338e+00 3.32 -2.855562232e+00 -2.855562232e+00 3.34 -2.812796059e+00 -2.812796059e+00 3.36 -2.770245715e+00 -2.770245715e+00 3.38 -2.727939272e+00 -2.727939272e+00 3.40 -2.685900807e+00 -2.685900807e+00 3.42 -2.644150396e+00 -2.644150396e+00 3.44 -2.602704269e+00 -2.602704269e+00 3.46 -2.561575149e+00 -2.561575149e+00 3.48 -2.520772737e+00 -2.520772737e+00 3.50 -2.480304298e+00 -2.480304298e+00 3.52 -2.440175306e+00 -2.440175306e+00 3.54 -2.400390068e+00 -2.400390068e+00 3.56 -2.360952293e+00 -2.360952293e+00 3.58 -2.321865554e+00 -2.321865554e+00 3.60 -2.283133617e+00 -2.283133617e+00 3.62 -2.244760632e+00 -2.244760632e+00 3.64 -2.206751205e+00 -2.206751205e+00 3.66 -2.169110352e+00 -2.169110352e+00 3.68 -2.131843397e+00 -2.131843397e+00 3.70 -2.094955814e+00 -2.094955814e+00 3.72 -2.058453074e+00 -2.058453074e+00 3.74 -2.022340495e+00 -2.022340495e+00 3.76 -1.986623126e+00 -1.986623126e+00 3.78 -1.951305666e+00 -1.951305666e+00 3.80 -1.916392406e+00 -1.916392406e+00 3.82 -1.881887213e+00 -1.881887213e+00 3.84 -1.847793514e+00 -1.847793514e+00 3.86 -1.814114312e+00 -1.814114312e+00 3.88 -1.780852193e+00 -1.780852193e+00 3.90 -1.748009345e+00 -1.748009345e+00 3.92 -1.715587578e+00 -1.715587578e+00 3.94 -1.683588339e+00 -1.683588339e+00 3.96 -1.652012731e+00 -1.652012731e+00 3.98 -1.620861528e+00 -1.620861528e+00 4.00 -1.590135196e+00 -1.590135196e+00 4.02 -1.559833900e+00 -1.559833900e+00 4.04 -1.529957528e+00 -1.529957528e+00 4.06 -1.500505697e+00 -1.500505697e+00 4.08 -1.471477773e+00 -1.471477773e+00 4.10 -1.442872877e+00 -1.442872877e+00 4.12 -1.414689904e+00 -1.414689904e+00 4.14 -1.386927530e+00 -1.386927530e+00 4.16 -1.359584227e+00 -1.359584227e+00 4.18 -1.332658269e+00 -1.332658269e+00 4.20 -1.306147749e+00 -1.306147749e+00 4.22 -1.280050580e+00 -1.280050580e+00 4.24 -1.254364515e+00 -1.254364515e+00 4.26 -1.228877156e+00 -1.228877156e+00 4.28 -1.199309060e+00 -1.199309060e+00 4.30 -1.152243499e+00 -1.152243499e+00 4.32 -1.074099998e+00 -1.074099998e+00 4.34 -1.033011381e+00 -1.033011381e+00 4.36 -1.012390540e+00 -1.012390540e+00 4.38 -9.921068900e-01 -9.921068900e-01 4.40 -9.721575916e-01 -9.721575916e-01 4.42 -9.525397433e-01 -9.525397433e-01 4.44 -9.332503865e-01 -9.332503865e-01 4.46 -9.142865097e-01 -9.142865097e-01 4.48 -8.956450522e-01 -8.956450522e-01 4.50 -8.773229087e-01 -8.773229087e-01 4.52 -8.593169326e-01 -8.593169326e-01 4.54 -8.416239399e-01 -8.416239399e-01 4.56 -8.242407127e-01 -8.242407127e-01 4.58 -8.071640028e-01 -8.071640028e-01 4.60 -7.903905350e-01 -7.903905350e-01 4.62 -7.739170099e-01 -7.739170099e-01 4.64 -7.577401078e-01 -7.577401078e-01 4.66 -7.418564910e-01 -7.418564910e-01 4.68 -7.262628069e-01 -7.262628069e-01 4.70 -7.109556910e-01 -7.109556910e-01 4.72 -6.959317695e-01 -6.959317695e-01 4.74 -6.811876616e-01 -6.811876616e-01 4.76 -6.667199826e-01 -6.667199826e-01 4.78 -6.525253456e-01 -6.525253456e-01 4.80 -6.386003646e-01 -6.386003646e-01 4.82 -6.249416562e-01 -6.249416562e-01 4.84 -6.115458419e-01 -6.115458419e-01 4.86 -5.984095504e-01 -5.984095504e-01 4.88 -5.855294192e-01 -5.855294192e-01 4.90 -5.729020971e-01 -5.729020971e-01 4.92 -5.592861853e-01 -5.592861853e-01 4.94 -5.290534538e-01 -5.290534538e-01 4.96 -4.415304392e-01 -4.415304392e-01 4.98 -2.430128294e-01 -2.430128294e-01 5.00 -2.369770887e-22 -2.369567180e-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