# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2025--Sharifi-H-Wick-C-D--Cu-Ti-Mn # implementation = 2025--Sharifi-H--Cu-Ti-Mn--LAMMPS--ipr1 # composition = CuMn2Ti # 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 1.407931970e+03 1.407931970e+03 1.00 1.285530834e+03 1.285530834e+03 1.02 1.169591112e+03 1.169591112e+03 1.04 1.061045089e+03 1.061045089e+03 1.06 9.603229041e+02 9.603229041e+02 1.08 8.675070254e+02 8.675070254e+02 1.10 7.824450647e+02 7.824450647e+02 1.12 7.048312048e+02 7.048312048e+02 1.14 6.342646123e+02 6.342646123e+02 1.16 5.702910070e+02 5.702910070e+02 1.18 5.124318656e+02 5.124318656e+02 1.20 4.602046528e+02 4.602046528e+02 1.22 4.131365289e+02 4.131365289e+02 1.24 3.707733378e+02 3.707733378e+02 1.26 3.326852144e+02 3.326852144e+02 1.28 2.984697701e+02 2.984697701e+02 1.30 2.677535535e+02 2.677535535e+02 1.32 2.401916044e+02 2.401916044e+02 1.34 2.159775807e+02 2.159775807e+02 1.36 1.952368009e+02 1.952368009e+02 1.38 1.769228572e+02 1.769228572e+02 1.40 1.603872760e+02 1.603872760e+02 1.42 1.452564370e+02 1.452564370e+02 1.44 1.313205504e+02 1.313205504e+02 1.46 1.184622660e+02 1.184622660e+02 1.48 1.066122050e+02 1.066122050e+02 1.50 9.572244216e+01 9.572244216e+01 1.52 8.575167624e+01 8.575167624e+01 1.54 7.665778187e+01 7.665778187e+01 1.56 6.839483576e+01 6.839483576e+01 1.58 6.091269232e+01 6.091269232e+01 1.60 5.415786578e+01 5.415786578e+01 1.62 4.807496118e+01 4.807496118e+01 1.64 4.260819728e+01 4.260819728e+01 1.66 3.770277432e+01 3.770277432e+01 1.68 3.330597934e+01 3.330597934e+01 1.70 2.936799686e+01 2.936799686e+01 1.72 2.584244060e+01 2.584244060e+01 1.74 2.268664393e+01 2.268664393e+01 1.76 1.986175839e+01 1.986175839e+01 1.78 1.733273276e+01 1.733273276e+01 1.80 1.506812875e+01 1.506812875e+01 1.82 1.303986888e+01 1.303986888e+01 1.84 1.122299059e+01 1.122299059e+01 1.86 9.595360515e+00 9.595360515e+00 1.88 8.137372675e+00 8.137372675e+00 1.90 6.831649412e+00 6.831649412e+00 1.92 5.662726621e+00 5.662726621e+00 1.94 4.616812340e+00 4.616812340e+00 1.96 3.681571246e+00 3.681571246e+00 1.98 2.845934095e+00 2.845934095e+00 2.00 2.099937614e+00 2.099937614e+00 2.02 1.434603672e+00 1.434603672e+00 2.04 8.418419006e-01 8.418419006e-01 2.06 3.143621273e-01 3.143621273e-01 2.08 -1.544032079e-01 -1.544032079e-01 2.10 -5.703611827e-01 -5.703611827e-01 2.12 -9.388303044e-01 -9.388303044e-01 2.14 -1.264603892e+00 -1.264603892e+00 2.16 -1.552006867e+00 -1.552006867e+00 2.18 -1.804953807e+00 -1.804953807e+00 2.20 -2.026971169e+00 -2.026971169e+00 2.22 -2.221231151e+00 -2.221231151e+00 2.24 -2.390587276e+00 -2.390587276e+00 2.26 -2.537606344e+00 -2.537606344e+00 2.28 -2.664597181e+00 -2.664597181e+00 2.30 -2.773636492e+00 -2.773636492e+00 2.32 -2.866592089e+00 -2.866592089e+00 2.34 -2.945143805e+00 -2.945143805e+00 2.36 -3.010802304e+00 -3.010802304e+00 2.38 -3.064925985e+00 -3.064925985e+00 2.40 -3.108736242e+00 -3.108736242e+00 2.42 -3.143318874e+00 -3.143318874e+00 2.44 -3.169598159e+00 -3.169598159e+00 2.46 -3.188387922e+00 -3.188387922e+00 2.48 -3.200390881e+00 -3.200390881e+00 2.50 -3.206239074e+00 -3.206239074e+00 2.52 -3.206511212e+00 -3.206511212e+00 2.54 -3.201737344e+00 -3.201737344e+00 2.56 -3.192403057e+00 -3.192403057e+00 2.58 -3.178953227e+00 -3.178953227e+00 2.60 -3.161795342e+00 -3.161795342e+00 2.62 -3.141302470e+00 -3.141302470e+00 2.64 -3.117815851e+00 -3.117815851e+00 2.66 -3.091647186e+00 -3.091647186e+00 2.68 -3.063080635e+00 -3.063080635e+00 2.70 -3.032374570e+00 -3.032374570e+00 2.72 -2.999763143e+00 -2.999763143e+00 2.74 -2.965457702e+00 -2.965457702e+00 2.76 -2.929648136e+00 -2.929648136e+00 2.78 -2.892504179e+00 -2.892504179e+00 2.80 -2.854176733e+00 -2.854176733e+00 2.82 -2.814799214e+00 -2.814799214e+00 2.84 -2.774488932e+00 -2.774488932e+00 2.86 -2.733348468e+00 -2.733348468e+00 2.88 -2.691467007e+00 -2.691467007e+00 2.90 -2.648921577e+00 -2.648921577e+00 2.92 -2.605778130e+00 -2.605778130e+00 2.94 -2.562092452e+00 -2.562092452e+00 2.96 -2.517910880e+00 -2.517910880e+00 2.98 -2.473270837e+00 -2.473270837e+00 3.00 -2.428201243e+00 -2.428201243e+00 3.02 -2.382706395e+00 -2.382706395e+00 3.04 -2.336575468e+00 -2.336575468e+00 3.06 -2.289654776e+00 -2.289654776e+00 3.08 -2.242968639e+00 -2.242968639e+00 3.10 -2.195901406e+00 -2.195901406e+00 3.12 -2.148426687e+00 -2.148426687e+00 3.14 -2.100528384e+00 -2.100528384e+00 3.16 -2.052188997e+00 -2.052188997e+00 3.18 -2.003392065e+00 -2.003392065e+00 3.20 -1.954125128e+00 -1.954125128e+00 3.22 -1.904383172e+00 -1.904383172e+00 3.24 -1.854172525e+00 -1.854172525e+00 3.26 -1.803515031e+00 -1.803515031e+00 3.28 -1.752452308e+00 -1.752452308e+00 3.30 -1.701049752e+00 -1.701049752e+00 3.32 -1.649399871e+00 -1.649399871e+00 3.34 -1.597624481e+00 -1.597624481e+00 3.36 -1.545875233e+00 -1.545875233e+00 3.38 -1.494332035e+00 -1.494332035e+00 3.40 -1.443199054e+00 -1.443199054e+00 3.42 -1.392698204e+00 -1.392698204e+00 3.44 -1.343060371e+00 -1.343060371e+00 3.46 -1.294514907e+00 -1.294514907e+00 3.48 -1.247278291e+00 -1.247278291e+00 3.50 -1.201543002e+00 -1.201543002e+00 3.52 -1.157467749e+00 -1.157467749e+00 3.54 -1.115170065e+00 -1.115170065e+00 3.56 -1.074721992e+00 -1.074721992e+00 3.58 -1.036149217e+00 -1.036149217e+00 3.60 -9.994335650e-01 -9.994335650e-01 3.62 -9.645183929e-01 -9.645183929e-01 3.64 -9.313161223e-01 -9.313161223e-01 3.66 -8.997170055e-01 -8.997170055e-01 3.68 -8.695981871e-01 -8.695981871e-01 3.70 -8.408322303e-01 -8.408322303e-01 3.72 -8.132944553e-01 -8.132944553e-01 3.74 -7.868686624e-01 -7.868686624e-01 3.76 -7.614510488e-01 -7.614510488e-01 3.78 -7.369523364e-01 -7.369523364e-01 3.80 -7.132982997e-01 -7.132982997e-01 3.82 -6.904290012e-01 -6.904290012e-01 3.84 -6.682970992e-01 -6.682970992e-01 3.86 -6.468656087e-01 -6.468656087e-01 3.88 -6.261054582e-01 -6.261054582e-01 3.90 -6.059931258e-01 -6.059931258e-01 3.92 -5.865085594e-01 -5.865085594e-01 3.94 -5.676335028e-01 -5.676335028e-01 3.96 -5.493502757e-01 -5.493502757e-01 3.98 -5.316409958e-01 -5.316409958e-01 4.00 -5.144871901e-01 -5.144871901e-01 4.02 -4.978697165e-01 -4.978697165e-01 4.04 -4.817689100e-01 -4.817689100e-01 4.06 -4.661648677e-01 -4.661648677e-01 4.08 -4.510377993e-01 -4.510377993e-01 4.10 -4.363683828e-01 -4.363683828e-01 4.12 -4.221380796e-01 -4.221380796e-01 4.14 -4.083293817e-01 -4.083293817e-01 4.16 -3.949259747e-01 -3.949259747e-01 4.18 -3.819128150e-01 -3.819128150e-01 4.20 -3.692761272e-01 -3.692761272e-01 4.22 -3.570033369e-01 -3.570033369e-01 4.24 -3.450829556e-01 -3.450829556e-01 4.26 -3.334789423e-01 -3.334789423e-01 4.28 -3.216865487e-01 -3.216865487e-01 4.30 -3.084599716e-01 -3.084599716e-01 4.32 -2.937218151e-01 -2.937218151e-01 4.34 -2.825876544e-01 -2.825876544e-01 4.36 -2.730005143e-01 -2.730005143e-01 4.38 -2.636828846e-01 -2.636828846e-01 4.40 -2.546283804e-01 -2.546283804e-01 4.42 -2.458307598e-01 -2.458307598e-01 4.44 -2.372839080e-01 -2.372839080e-01 4.46 -2.289818277e-01 -2.289818277e-01 4.48 -2.209186342e-01 -2.209186342e-01 4.50 -2.130885525e-01 -2.130885525e-01 4.52 -2.054859155e-01 -2.054859155e-01 4.54 -1.981051633e-01 -1.981051633e-01 4.56 -1.909408417e-01 -1.909408417e-01 4.58 -1.839876015e-01 -1.839876015e-01 4.60 -1.772401978e-01 -1.772401978e-01 4.62 -1.706934886e-01 -1.706934886e-01 4.64 -1.643424343e-01 -1.643424343e-01 4.66 -1.581820961e-01 -1.581820961e-01 4.68 -1.522076353e-01 -1.522076353e-01 4.70 -1.464143118e-01 -1.464143118e-01 4.72 -1.407974834e-01 -1.407974834e-01 4.74 -1.353526040e-01 -1.353526040e-01 4.76 -1.300752229e-01 -1.300752229e-01 4.78 -1.249609833e-01 -1.249609833e-01 4.80 -1.200056209e-01 -1.200056209e-01 4.82 -1.152049630e-01 -1.152049630e-01 4.84 -1.105549268e-01 -1.105549268e-01 4.86 -1.060515183e-01 -1.060515183e-01 4.88 -1.016908311e-01 -1.016908311e-01 4.90 -9.746904473e-02 -9.746904473e-02 4.92 -9.308475221e-02 -9.308475221e-02 4.94 -8.492038853e-02 -8.492038853e-02 4.96 -6.490271570e-02 -6.490271570e-02 4.98 -2.863250811e-02 -2.863250811e-02 5.00 -1.669750781e-24 -1.668727185e-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