# 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 = AlMnTi2 # 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 8.773958940e+02 8.773958940e+02 1.00 8.104892113e+02 8.104892113e+02 1.02 7.473242846e+02 7.473242846e+02 1.04 6.878866163e+02 6.878866163e+02 1.06 6.321470658e+02 6.321470658e+02 1.08 5.800533299e+02 5.800533299e+02 1.10 5.315273692e+02 5.315273692e+02 1.12 4.864661748e+02 4.864661748e+02 1.14 4.447445350e+02 4.447445350e+02 1.16 4.062188807e+02 4.062188807e+02 1.18 3.707315408e+02 3.707315408e+02 1.20 3.381149920e+02 3.381149920e+02 1.22 3.081958370e+02 3.081958370e+02 1.24 2.807983452e+02 2.807983452e+02 1.26 2.557474910e+02 2.557474910e+02 1.28 2.328714662e+02 2.328714662e+02 1.30 2.120036832e+02 2.120036832e+02 1.32 1.929843070e+02 1.929843070e+02 1.34 1.756613648e+02 1.756613648e+02 1.36 1.598914900e+02 1.598914900e+02 1.38 1.455403572e+02 1.455403572e+02 1.40 1.324828618e+02 1.324828618e+02 1.42 1.206030945e+02 1.206030945e+02 1.44 1.097941548e+02 1.097941548e+02 1.46 9.995784321e+01 9.995784321e+01 1.48 9.100426482e+01 9.100426482e+01 1.50 8.285137454e+01 8.285137454e+01 1.52 7.542448513e+01 7.542448513e+01 1.54 6.865576207e+01 6.865576207e+01 1.56 6.248370781e+01 6.248370781e+01 1.58 5.685264375e+01 5.685264375e+01 1.60 5.171221530e+01 5.171221530e+01 1.62 4.701689787e+01 4.701689787e+01 1.64 4.272554694e+01 4.272554694e+01 1.66 3.880099745e+01 3.880099745e+01 1.68 3.520969166e+01 3.520969166e+01 1.70 3.192133412e+01 3.192133412e+01 1.72 2.890857418e+01 2.890857418e+01 1.74 2.614671558e+01 2.614671558e+01 1.76 2.361345180e+01 2.361345180e+01 1.78 2.128863014e+01 2.128863014e+01 1.80 1.915403605e+01 1.915403605e+01 1.82 1.719319045e+01 1.719319045e+01 1.84 1.539117346e+01 1.539117346e+01 1.86 1.373446691e+01 1.373446691e+01 1.88 1.221081343e+01 1.221081343e+01 1.90 1.080909059e+01 1.080909059e+01 1.92 9.519198395e+00 9.519198395e+00 1.94 8.331958855e+00 8.331958855e+00 1.96 7.239026316e+00 7.239026316e+00 1.98 6.232802798e+00 6.232802798e+00 2.00 5.306392140e+00 5.306392140e+00 2.02 4.453525908e+00 4.453525908e+00 2.04 3.668449306e+00 3.668449306e+00 2.06 2.945880683e+00 2.945880683e+00 2.08 2.280971735e+00 2.280971735e+00 2.10 1.669295994e+00 1.669295994e+00 2.12 1.106792534e+00 1.106792534e+00 2.14 5.897191284e-01 5.897191284e-01 2.16 1.146266933e-01 1.146266933e-01 2.18 -3.216640804e-01 -3.216640804e-01 2.20 -7.220842148e-01 -7.220842148e-01 2.22 -1.089336202e+00 -1.089336202e+00 2.24 -1.425912170e+00 -1.425912170e+00 2.26 -1.734110571e+00 -1.734110571e+00 2.28 -2.016051518e+00 -2.016051518e+00 2.30 -2.273690874e+00 -2.273690874e+00 2.32 -2.508833184e+00 -2.508833184e+00 2.34 -2.723143558e+00 -2.723143558e+00 2.36 -2.918158603e+00 -2.918158603e+00 2.38 -3.095296478e+00 -3.095296478e+00 2.40 -3.255866185e+00 -3.255866185e+00 2.42 -3.401076160e+00 -3.401076160e+00 2.44 -3.532042254e+00 -3.532042254e+00 2.46 -3.649786721e+00 -3.649786721e+00 2.48 -3.755218673e+00 -3.755218673e+00 2.50 -3.849173646e+00 -3.849173646e+00 2.52 -3.932430296e+00 -3.932430296e+00 2.54 -4.005716093e+00 -4.005716093e+00 2.56 -4.069734628e+00 -4.069734628e+00 2.58 -4.125160098e+00 -4.125160098e+00 2.60 -4.172617427e+00 -4.172617427e+00 2.62 -4.212685324e+00 -4.212685324e+00 2.64 -4.245899765e+00 -4.245899765e+00 2.66 -4.272757192e+00 -4.272757192e+00 2.68 -4.293717469e+00 -4.293717469e+00 2.70 -4.309200881e+00 -4.309200881e+00 2.72 -4.319581703e+00 -4.319581703e+00 2.74 -4.325205642e+00 -4.325205642e+00 2.76 -4.326394711e+00 -4.326394711e+00 2.78 -4.323448967e+00 -4.323448967e+00 2.80 -4.316648089e+00 -4.316648089e+00 2.82 -4.306252833e+00 -4.306252833e+00 2.84 -4.292506352e+00 -4.292506352e+00 2.86 -4.275635408e+00 -4.275635408e+00 2.88 -4.255851473e+00 -4.255851473e+00 2.90 -4.233351751e+00 -4.233351751e+00 2.92 -4.208320116e+00 -4.208320116e+00 2.94 -4.180927987e+00 -4.180927987e+00 2.96 -4.151335151e+00 -4.151335151e+00 2.98 -4.119690520e+00 -4.119690520e+00 3.00 -4.086132855e+00 -4.086132855e+00 3.02 -4.050791430e+00 -4.050791430e+00 3.04 -4.013786658e+00 -4.013786658e+00 3.06 -3.975230667e+00 -3.975230667e+00 3.08 -3.935227840e+00 -3.935227840e+00 3.10 -3.893875314e+00 -3.893875314e+00 3.12 -3.851263441e+00 -3.851263441e+00 3.14 -3.807476222e+00 -3.807476222e+00 3.16 -3.762591711e+00 -3.762591711e+00 3.18 -3.716682394e+00 -3.716682394e+00 3.20 -3.669815547e+00 -3.669815547e+00 3.22 -3.622053571e+00 -3.622053571e+00 3.24 -3.573454318e+00 -3.573454318e+00 3.26 -3.524071391e+00 -3.524071391e+00 3.28 -3.473954446e+00 -3.473954446e+00 3.30 -3.423149471e+00 -3.423149471e+00 3.32 -3.371699077e+00 -3.371699077e+00 3.34 -3.319642774e+00 -3.319642774e+00 3.36 -3.267017268e+00 -3.267017268e+00 3.38 -3.213856755e+00 -3.213856755e+00 3.40 -3.160193245e+00 -3.160193245e+00 3.42 -3.106056892e+00 -3.106056892e+00 3.44 -3.051476365e+00 -3.051476365e+00 3.46 -2.996479235e+00 -2.996479235e+00 3.48 -2.941092397e+00 -2.941092397e+00 3.50 -2.885342515e+00 -2.885342515e+00 3.52 -2.829256497e+00 -2.829256497e+00 3.54 -2.772861990e+00 -2.772861990e+00 3.56 -2.716187883e+00 -2.716187883e+00 3.58 -2.659264823e+00 -2.659264823e+00 3.60 -2.602125709e+00 -2.602125709e+00 3.62 -2.544806172e+00 -2.544806172e+00 3.64 -2.487345003e+00 -2.487345003e+00 3.66 -2.429784506e+00 -2.429784506e+00 3.68 -2.372170763e+00 -2.372170763e+00 3.70 -2.314553758e+00 -2.314553758e+00 3.72 -2.256987357e+00 -2.256987357e+00 3.74 -2.199529095e+00 -2.199529095e+00 3.76 -2.142239777e+00 -2.142239777e+00 3.78 -2.085182862e+00 -2.085182862e+00 3.80 -2.028423666e+00 -2.028423666e+00 3.82 -1.972028405e+00 -1.972028405e+00 3.84 -1.916063130e+00 -1.916063130e+00 3.86 -1.860592629e+00 -1.860592629e+00 3.88 -1.805679383e+00 -1.805679383e+00 3.90 -1.751382654e+00 -1.751382654e+00 3.92 -1.697757800e+00 -1.697757800e+00 3.94 -1.644855868e+00 -1.644855868e+00 3.96 -1.592723510e+00 -1.592723510e+00 3.98 -1.541403218e+00 -1.541403218e+00 4.00 -1.490933846e+00 -1.490933846e+00 4.02 -1.441351345e+00 -1.441351345e+00 4.04 -1.392689639e+00 -1.392689639e+00 4.06 -1.344981515e+00 -1.344981515e+00 4.08 -1.298259439e+00 -1.298259439e+00 4.10 -1.252556202e+00 -1.252556202e+00 4.12 -1.207905320e+00 -1.207905320e+00 4.14 -1.164341146e+00 -1.164341146e+00 4.16 -1.121898687e+00 -1.121898687e+00 4.18 -1.080613129e+00 -1.080613129e+00 4.20 -1.040519117e+00 -1.040519117e+00 4.22 -1.001649862e+00 -1.001649862e+00 4.24 -9.640361215e-01 -9.640361215e-01 4.26 -9.268650261e-01 -9.268650261e-01 4.28 -8.736292192e-01 -8.736292192e-01 4.30 -7.662651624e-01 -7.662651624e-01 4.32 -6.279261826e-01 -6.279261826e-01 4.34 -5.814722997e-01 -5.814722997e-01 4.36 -5.608005680e-01 -5.608005680e-01 4.38 -5.407394437e-01 -5.407394437e-01 4.40 -5.212612624e-01 -5.212612624e-01 4.42 -5.023396237e-01 -5.023396237e-01 4.44 -4.839494246e-01 -4.839494246e-01 4.46 -4.660668921e-01 -4.660668921e-01 4.48 -4.486696062e-01 -4.486696062e-01 4.50 -4.317365109e-01 -4.317365109e-01 4.52 -4.152479095e-01 -4.152479095e-01 4.54 -3.991854460e-01 -3.991854460e-01 4.56 -3.835320717e-01 -3.835320717e-01 4.58 -3.682720002e-01 -3.682720002e-01 4.60 -3.533906519e-01 -3.533906519e-01 4.62 -3.388745895e-01 -3.388745895e-01 4.64 -3.247114480e-01 -3.247114480e-01 4.66 -3.108898597e-01 -3.108898597e-01 4.68 -2.973993765e-01 -2.973993765e-01 4.70 -2.842303914e-01 -2.842303914e-01 4.72 -2.713740604e-01 -2.713740604e-01 4.74 -2.588222259e-01 -2.588222259e-01 4.76 -2.465673430e-01 -2.465673430e-01 4.78 -2.346024099e-01 -2.346024099e-01 4.80 -2.229209017e-01 -2.229209017e-01 4.82 -2.115167101e-01 -2.115167101e-01 4.84 -2.003840881e-01 -2.003840881e-01 4.86 -1.895175991e-01 -1.895175991e-01 4.88 -1.789120730e-01 -1.789120730e-01 4.90 -1.685625662e-01 -1.685625662e-01 4.92 -1.582081698e-01 -1.582081698e-01 4.94 -1.448794837e-01 -1.448794837e-01 4.96 -1.210841990e-01 -1.210841990e-01 4.98 -7.212711575e-02 -7.212711575e-02 5.00 -4.555465450e-22 -4.550477731e-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