# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2025--Sharifi-H-Wick-C-D--Ti-Al-Mn # implementation = 2025--Sharifi-H--Ti-Al-Mn--LAMMPS--ipr1 # composition = Al2MnTi # 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 7.866431486e+02 7.866431486e+02 1.00 7.192297534e+02 7.192297534e+02 1.02 6.570049571e+02 6.570049571e+02 1.04 5.997149303e+02 5.997149303e+02 1.06 5.470766813e+02 5.470766813e+02 1.08 4.987943534e+02 4.987943534e+02 1.10 4.545701344e+02 4.545701344e+02 1.12 4.141114267e+02 4.141114267e+02 1.14 3.771354439e+02 3.771354439e+02 1.16 3.433720466e+02 3.433720466e+02 1.18 3.125653736e+02 3.125653736e+02 1.20 2.844746579e+02 2.844746579e+02 1.22 2.588744942e+02 2.588744942e+02 1.24 2.355547355e+02 2.355547355e+02 1.26 2.143201448e+02 2.143201448e+02 1.28 1.949898846e+02 1.949898846e+02 1.30 1.773969038e+02 1.773969038e+02 1.32 1.613872595e+02 1.613872595e+02 1.34 1.468194021e+02 1.468194021e+02 1.36 1.335634421e+02 1.335634421e+02 1.38 1.215004145e+02 1.215004145e+02 1.40 1.105215496e+02 1.105215496e+02 1.42 1.005275592e+02 1.005275592e+02 1.44 9.142794419e+01 9.142794419e+01 1.46 8.314032433e+01 8.314032433e+01 1.48 7.558980068e+01 7.558980068e+01 1.50 6.870835137e+01 6.870835137e+01 1.52 6.243425847e+01 6.243425847e+01 1.54 5.671156865e+01 5.671156865e+01 1.56 5.148958837e+01 5.148958837e+01 1.58 4.672241400e+01 4.672241400e+01 1.60 4.236849599e+01 4.236849599e+01 1.62 3.839023652e+01 3.839023652e+01 1.64 3.475361937e+01 3.475361937e+01 1.66 3.142787065e+01 3.142787065e+01 1.68 2.838514880e+01 2.838514880e+01 1.70 2.560026219e+01 2.560026219e+01 1.72 2.305040244e+01 2.305040244e+01 1.74 2.071488546e+01 2.071488546e+01 1.76 1.857494652e+01 1.857494652e+01 1.78 1.661358033e+01 1.661358033e+01 1.80 1.481537035e+01 1.481537035e+01 1.82 1.316633407e+01 1.316633407e+01 1.84 1.165378202e+01 1.165378202e+01 1.86 1.026615762e+01 1.026615762e+01 1.88 8.992905371e+00 8.992905371e+00 1.90 7.824385907e+00 7.824385907e+00 1.92 6.751801023e+00 6.751801023e+00 1.94 5.767124125e+00 5.767124125e+00 1.96 4.863034788e+00 4.863034788e+00 1.98 4.032854842e+00 4.032854842e+00 2.00 3.270491877e+00 3.270491877e+00 2.02 2.570388723e+00 2.570388723e+00 2.04 1.927478065e+00 1.927478065e+00 2.06 1.337154410e+00 1.337154410e+00 2.08 7.952230475e-01 7.952230475e-01 2.10 2.978718971e-01 2.978718971e-01 2.12 -1.583773779e-01 -1.583773779e-01 2.14 -5.766885710e-01 -5.766885710e-01 2.16 -9.599288681e-01 -9.599288681e-01 2.18 -1.310732394e+00 -1.310732394e+00 2.20 -1.631523908e+00 -1.631523908e+00 2.22 -1.924536724e+00 -1.924536724e+00 2.24 -2.191829037e+00 -2.191829037e+00 2.26 -2.435298802e+00 -2.435298802e+00 2.28 -2.656697019e+00 -2.656697019e+00 2.30 -2.857591180e+00 -2.857591180e+00 2.32 -3.039332971e+00 -3.039332971e+00 2.34 -3.203178122e+00 -3.203178122e+00 2.36 -3.350307397e+00 -3.350307397e+00 2.38 -3.481831235e+00 -3.481831235e+00 2.40 -3.598794062e+00 -3.598794062e+00 2.42 -3.702178280e+00 -3.702178280e+00 2.44 -3.792907976e+00 -3.792907976e+00 2.46 -3.871852370e+00 -3.871852370e+00 2.48 -3.939829006e+00 -3.939829006e+00 2.50 -3.997616052e+00 -3.997616052e+00 2.52 -4.045980170e+00 -4.045980170e+00 2.54 -4.085645819e+00 -4.085645819e+00 2.56 -4.117288222e+00 -4.117288222e+00 2.58 -4.141536608e+00 -4.141536608e+00 2.60 -4.158977198e+00 -4.158977198e+00 2.62 -4.170155980e+00 -4.170155980e+00 2.64 -4.175581265e+00 -4.175581265e+00 2.66 -4.175726060e+00 -4.175726060e+00 2.68 -4.171030241e+00 -4.171030241e+00 2.70 -4.161896867e+00 -4.161896867e+00 2.72 -4.148685088e+00 -4.148685088e+00 2.74 -4.131727027e+00 -4.131727027e+00 2.76 -4.111332166e+00 -4.111332166e+00 2.78 -4.087788704e+00 -4.087788704e+00 2.80 -4.061364880e+00 -4.061364880e+00 2.82 -4.032310281e+00 -4.032310281e+00 2.84 -4.000857137e+00 -4.000857137e+00 2.86 -3.967221591e+00 -3.967221591e+00 2.88 -3.931604927e+00 -3.931604927e+00 2.90 -3.894194743e+00 -3.894194743e+00 2.92 -3.855166049e+00 -3.855166049e+00 2.94 -3.814682275e+00 -3.814682275e+00 2.96 -3.772896187e+00 -3.772896187e+00 2.98 -3.729950716e+00 -3.729950716e+00 3.00 -3.685979704e+00 -3.685979704e+00 3.02 -3.641108584e+00 -3.641108584e+00 3.04 -3.595455017e+00 -3.595455017e+00 3.06 -3.549129489e+00 -3.549129489e+00 3.08 -3.502235896e+00 -3.502235896e+00 3.10 -3.454872110e+00 -3.454872110e+00 3.12 -3.407130527e+00 -3.407130527e+00 3.14 -3.359098602e+00 -3.359098602e+00 3.16 -3.310859343e+00 -3.310859343e+00 3.18 -3.262491750e+00 -3.262491750e+00 3.20 -3.214071187e+00 -3.214071187e+00 3.22 -3.165669645e+00 -3.165669645e+00 3.24 -3.117355894e+00 -3.117355894e+00 3.26 -3.069195499e+00 -3.069195499e+00 3.28 -3.021250707e+00 -3.021250707e+00 3.30 -2.973580195e+00 -2.973580195e+00 3.32 -2.926238735e+00 -2.926238735e+00 3.34 -2.879276778e+00 -2.879276778e+00 3.36 -2.832740052e+00 -2.832740052e+00 3.38 -2.786669203e+00 -2.786669203e+00 3.40 -2.741099559e+00 -2.741099559e+00 3.42 -2.696061055e+00 -2.696061055e+00 3.44 -2.651578352e+00 -2.651578352e+00 3.46 -2.607671155e+00 -2.607671155e+00 3.48 -2.564354696e+00 -2.564354696e+00 3.50 -2.521640362e+00 -2.521640362e+00 3.52 -2.479536381e+00 -2.479536381e+00 3.54 -2.438048532e+00 -2.438048532e+00 3.56 -2.397180803e+00 -2.397180803e+00 3.58 -2.356935965e+00 -2.356935965e+00 3.60 -2.317316039e+00 -2.317316039e+00 3.62 -2.278322638e+00 -2.278322638e+00 3.64 -2.239957202e+00 -2.239957202e+00 3.66 -2.202221126e+00 -2.202221126e+00 3.68 -2.165115830e+00 -2.165115830e+00 3.70 -2.128642756e+00 -2.128642756e+00 3.72 -2.092803326e+00 -2.092803326e+00 3.74 -2.057598850e+00 -2.057598850e+00 3.76 -2.023030383e+00 -2.023030383e+00 3.78 -1.989098520e+00 -1.989098520e+00 3.80 -1.955803110e+00 -1.955803110e+00 3.82 -1.923142915e+00 -1.923142915e+00 3.84 -1.891115194e+00 -1.891115194e+00 3.86 -1.859715268e+00 -1.859715268e+00 3.88 -1.828936105e+00 -1.828936105e+00 3.90 -1.798767956e+00 -1.798767956e+00 3.92 -1.769198126e+00 -1.769198126e+00 3.94 -1.740210894e+00 -1.740210894e+00 3.96 -1.711787636e+00 -1.711787636e+00 3.98 -1.683907138e+00 -1.683907138e+00 4.00 -1.656546103e+00 -1.656546103e+00 4.02 -1.629679803e+00 -1.629679803e+00 4.04 -1.603282834e+00 -1.603282834e+00 4.06 -1.577329902e+00 -1.577329902e+00 4.08 -1.551796588e+00 -1.551796588e+00 4.10 -1.526660018e+00 -1.526660018e+00 4.12 -1.501899409e+00 -1.501899409e+00 4.14 -1.477496439e+00 -1.477496439e+00 4.16 -1.453435450e+00 -1.453435450e+00 4.18 -1.429703473e+00 -1.429703473e+00 4.20 -1.406290100e+00 -1.406290100e+00 4.22 -1.383187237e+00 -1.383187237e+00 4.24 -1.360388779e+00 -1.360388779e+00 4.26 -1.337386708e+00 -1.337386708e+00 4.28 -1.303610576e+00 -1.303610576e+00 4.30 -1.223930122e+00 -1.223930122e+00 4.32 -1.057745486e+00 -1.057745486e+00 4.34 -9.847330771e-01 -9.847330771e-01 4.36 -9.660797187e-01 -9.660797187e-01 4.38 -9.477347711e-01 -9.477347711e-01 4.40 -9.296946511e-01 -9.296946511e-01 4.42 -9.119557949e-01 -9.119557949e-01 4.44 -8.945146313e-01 -8.945146313e-01 4.46 -8.773675699e-01 -8.773675699e-01 4.48 -8.605109969e-01 -8.605109969e-01 4.50 -8.439412769e-01 -8.439412769e-01 4.52 -8.276547557e-01 -8.276547557e-01 4.54 -8.116477649e-01 -8.116477649e-01 4.56 -7.959166260e-01 -7.959166260e-01 4.58 -7.804576550e-01 -7.804576550e-01 4.60 -7.652671661e-01 -7.652671661e-01 4.62 -7.503414756e-01 -7.503414756e-01 4.64 -7.356769053e-01 -7.356769053e-01 4.66 -7.212697859e-01 -7.212697859e-01 4.68 -7.071164595e-01 -7.071164595e-01 4.70 -6.932132827e-01 -6.932132827e-01 4.72 -6.795566287e-01 -6.795566287e-01 4.74 -6.661428900e-01 -6.661428900e-01 4.76 -6.529684800e-01 -6.529684800e-01 4.78 -6.400298354e-01 -6.400298354e-01 4.80 -6.273234174e-01 -6.273234174e-01 4.82 -6.148457136e-01 -6.148457136e-01 4.84 -6.025932394e-01 -6.025932394e-01 4.86 -5.905625392e-01 -5.905625392e-01 4.88 -5.787501876e-01 -5.787501876e-01 4.90 -5.671527904e-01 -5.671527904e-01 4.92 -5.552547972e-01 -5.552547972e-01 4.94 -5.362721039e-01 -5.362721039e-01 4.96 -4.850291709e-01 -4.850291709e-01 4.98 -3.211376887e-01 -3.211376887e-01 5.00 -5.559209717e-22 -5.565015567e-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 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