# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2025--Sharifi-H-Wick-C-D--Fe-Ti-Ni # implementation = 2025--Sharifi-H--Fe-Ti-Ni--LAMMPS--ipr1 # composition = Fe2NiTi # 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 5.550818888e+02 5.550818888e+02 1.00 5.151177483e+02 5.151177483e+02 1.02 4.779717217e+02 4.779717217e+02 1.04 4.432876202e+02 4.432876202e+02 1.06 4.108004580e+02 4.108004580e+02 1.08 3.803123454e+02 3.803123454e+02 1.10 3.516738000e+02 3.516738000e+02 1.12 3.247694704e+02 3.247694704e+02 1.14 2.995073807e+02 2.995073807e+02 1.16 2.758109635e+02 2.758109635e+02 1.18 2.536132931e+02 2.536132931e+02 1.20 2.328530183e+02 2.328530183e+02 1.22 2.134716051e+02 2.134716051e+02 1.24 1.954115637e+02 1.954115637e+02 1.26 1.786154051e+02 1.786154051e+02 1.28 1.630251302e+02 1.630251302e+02 1.30 1.485820912e+02 1.485820912e+02 1.32 1.352271041e+02 1.352271041e+02 1.34 1.229007208e+02 1.229007208e+02 1.36 1.115435906e+02 1.115435906e+02 1.38 1.010968607e+02 1.010968607e+02 1.40 9.150257819e+01 9.150257819e+01 1.42 8.270406978e+01 8.270406978e+01 1.44 7.464628641e+01 7.464628641e+01 1.46 6.727609852e+01 6.727609852e+01 1.48 6.054253882e+01 6.054253882e+01 1.50 5.439699215e+01 5.439699215e+01 1.52 4.879333488e+01 4.879333488e+01 1.54 4.368802647e+01 4.368802647e+01 1.56 3.904015560e+01 3.904015560e+01 1.58 3.481145091e+01 3.481145091e+01 1.60 3.096625845e+01 3.096625845e+01 1.62 2.747149210e+01 2.747149210e+01 1.64 2.429655917e+01 2.429655917e+01 1.66 2.141326037e+01 2.141326037e+01 1.68 1.879567655e+01 1.879567655e+01 1.70 1.642004989e+01 1.642004989e+01 1.72 1.426465574e+01 1.426465574e+01 1.74 1.230963358e+01 1.230963358e+01 1.76 1.053683330e+01 1.053683330e+01 1.78 8.929699845e+00 8.929699845e+00 1.80 7.473157301e+00 7.473157301e+00 1.82 6.153508018e+00 6.153508018e+00 1.84 4.958324167e+00 4.958324167e+00 1.86 3.876339920e+00 3.876339920e+00 1.88 2.897354753e+00 2.897354753e+00 1.90 2.012145085e+00 2.012145085e+00 1.92 1.212379825e+00 1.212379825e+00 1.94 4.905360739e-01 4.905360739e-01 1.96 -1.602186714e-01 -1.602186714e-01 1.98 -7.461257005e-01 -7.461257005e-01 2.00 -1.272888592e+00 -1.272888592e+00 2.02 -1.745719155e+00 -1.745719155e+00 2.04 -2.169379538e+00 -2.169379538e+00 2.06 -2.548220663e+00 -2.548220663e+00 2.08 -2.886215946e+00 -2.886215946e+00 2.10 -3.186981595e+00 -3.186981595e+00 2.12 -3.453759562e+00 -3.453759562e+00 2.14 -3.689460315e+00 -3.689460315e+00 2.16 -3.896752534e+00 -3.896752534e+00 2.18 -4.078086946e+00 -4.078086946e+00 2.20 -4.235714348e+00 -4.235714348e+00 2.22 -4.371701689e+00 -4.371701689e+00 2.24 -4.487946830e+00 -4.487946830e+00 2.26 -4.586192157e+00 -4.586192157e+00 2.28 -4.668037082e+00 -4.668037082e+00 2.30 -4.734949531e+00 -4.734949531e+00 2.32 -4.788280573e+00 -4.788280573e+00 2.34 -4.829292841e+00 -4.829292841e+00 2.36 -4.859150610e+00 -4.859150610e+00 2.38 -4.878918623e+00 -4.878918623e+00 2.40 -4.889570294e+00 -4.889570294e+00 2.42 -4.891997024e+00 -4.891997024e+00 2.44 -4.887018299e+00 -4.887018299e+00 2.46 -4.875382792e+00 -4.875382792e+00 2.48 -4.857773204e+00 -4.857773204e+00 2.50 -4.834811798e+00 -4.834811798e+00 2.52 -4.807065477e+00 -4.807065477e+00 2.54 -4.775050459e+00 -4.775050459e+00 2.56 -4.739236551e+00 -4.739236551e+00 2.58 -4.700051085e+00 -4.700051085e+00 2.60 -4.657882531e+00 -4.657882531e+00 2.62 -4.613083814e+00 -4.613083814e+00 2.64 -4.565975356e+00 -4.565975356e+00 2.66 -4.516847873e+00 -4.516847873e+00 2.68 -4.465964935e+00 -4.465964935e+00 2.70 -4.413565319e+00 -4.413565319e+00 2.72 -4.359865167e+00 -4.359865167e+00 2.74 -4.305059960e+00 -4.305059960e+00 2.76 -4.249326334e+00 -4.249326334e+00 2.78 -4.192823734e+00 -4.192823734e+00 2.80 -4.135695926e+00 -4.135695926e+00 2.82 -4.078072388e+00 -4.078072388e+00 2.84 -4.020069563e+00 -4.020069563e+00 2.86 -3.961792019e+00 -3.961792019e+00 2.88 -3.903333501e+00 -3.903333501e+00 2.90 -3.844777898e+00 -3.844777898e+00 2.92 -3.786200134e+00 -3.786200134e+00 2.94 -3.727666992e+00 -3.727666992e+00 2.96 -3.669237870e+00 -3.669237870e+00 2.98 -3.610965491e+00 -3.610965491e+00 3.00 -3.552896559e+00 -3.552896559e+00 3.02 -3.495072234e+00 -3.495072234e+00 3.04 -3.437527029e+00 -3.437527029e+00 3.06 -3.380291861e+00 -3.380291861e+00 3.08 -3.323403467e+00 -3.323403467e+00 3.10 -3.266881965e+00 -3.266881965e+00 3.12 -3.210749365e+00 -3.210749365e+00 3.14 -3.155025254e+00 -3.155025254e+00 3.16 -3.099727029e+00 -3.099727029e+00 3.18 -3.044870180e+00 -3.044870180e+00 3.20 -2.990468515e+00 -2.990468515e+00 3.22 -2.936534309e+00 -2.936534309e+00 3.24 -2.883078380e+00 -2.883078380e+00 3.26 -2.830110067e+00 -2.830110067e+00 3.28 -2.777637141e+00 -2.777637141e+00 3.30 -2.725665625e+00 -2.725665625e+00 3.32 -2.674199569e+00 -2.674199569e+00 3.34 -2.623240803e+00 -2.623240803e+00 3.36 -2.572788689e+00 -2.572788689e+00 3.38 -2.522839948e+00 -2.522839948e+00 3.40 -2.473388574e+00 -2.473388574e+00 3.42 -2.424425872e+00 -2.424425872e+00 3.44 -2.375940660e+00 -2.375940660e+00 3.46 -2.327919604e+00 -2.327919604e+00 3.48 -2.280347694e+00 -2.280347694e+00 3.50 -2.233208815e+00 -2.233208815e+00 3.52 -2.186486376e+00 -2.186486376e+00 3.54 -2.140163946e+00 -2.140163946e+00 3.56 -2.094225869e+00 -2.094225869e+00 3.58 -2.048657803e+00 -2.048657803e+00 3.60 -2.003447175e+00 -2.003447175e+00 3.62 -1.958583547e+00 -1.958583547e+00 3.64 -1.914058883e+00 -1.914058883e+00 3.66 -1.869867734e+00 -1.869867734e+00 3.68 -1.826007365e+00 -1.826007365e+00 3.70 -1.782477823e+00 -1.782477823e+00 3.72 -1.739281978e+00 -1.739281978e+00 3.74 -1.696425532e+00 -1.696425532e+00 3.76 -1.653917010e+00 -1.653917010e+00 3.78 -1.611767716e+00 -1.611767716e+00 3.80 -1.569991671e+00 -1.569991671e+00 3.82 -1.528605519e+00 -1.528605519e+00 3.84 -1.487628404e+00 -1.487628404e+00 3.86 -1.447081832e+00 -1.447081832e+00 3.88 -1.406989519e+00 -1.406989519e+00 3.90 -1.367377246e+00 -1.367377246e+00 3.92 -1.328272716e+00 -1.328272716e+00 3.94 -1.289705432e+00 -1.289705432e+00 3.96 -1.251706573e+00 -1.251706573e+00 3.98 -1.214308868e+00 -1.214308868e+00 4.00 -1.177546432e+00 -1.177546432e+00 4.02 -1.141454543e+00 -1.141454543e+00 4.04 -1.106069335e+00 -1.106069335e+00 4.06 -1.071427359e+00 -1.071427359e+00 4.08 -1.037565034e+00 -1.037565034e+00 4.10 -1.004517940e+00 -1.004517940e+00 4.12 -9.723200035e-01 -9.723200035e-01 4.14 -9.410025856e-01 -9.410025856e-01 4.16 -9.105935174e-01 -9.105935174e-01 4.18 -8.811161444e-01 -8.811161444e-01 4.20 -8.525884359e-01 -8.525884359e-01 4.22 -8.250222225e-01 -8.250222225e-01 4.24 -7.984226169e-01 -7.984226169e-01 4.26 -7.727751955e-01 -7.727751955e-01 4.28 -7.486665655e-01 -7.486665655e-01 4.30 -7.364066191e-01 -7.364066191e-01 4.32 -7.588090057e-01 -7.588090057e-01 4.34 -7.549717713e-01 -7.549717713e-01 4.36 -7.376866365e-01 -7.376866365e-01 4.38 -7.207131771e-01 -7.207131771e-01 4.40 -7.040477449e-01 -7.040477449e-01 4.42 -6.876868144e-01 -6.876868144e-01 4.44 -6.716269189e-01 -6.716269189e-01 4.46 -6.558646138e-01 -6.558646138e-01 4.48 -6.403964570e-01 -6.403964570e-01 4.50 -6.252189995e-01 -6.252189995e-01 4.52 -6.103287817e-01 -6.103287817e-01 4.54 -5.957223318e-01 -5.957223318e-01 4.56 -5.813961664e-01 -5.813961664e-01 4.58 -5.673467916e-01 -5.673467916e-01 4.60 -5.535707039e-01 -5.535707039e-01 4.62 -5.400643919e-01 -5.400643919e-01 4.64 -5.268243379e-01 -5.268243379e-01 4.66 -5.138470188e-01 -5.138470188e-01 4.68 -5.011289085e-01 -5.011289085e-01 4.70 -4.886664785e-01 -4.886664785e-01 4.72 -4.764562002e-01 -4.764562002e-01 4.74 -4.644945459e-01 -4.644945459e-01 4.76 -4.527779907e-01 -4.527779907e-01 4.78 -4.413030135e-01 -4.413030135e-01 4.80 -4.300660989e-01 -4.300660989e-01 4.82 -4.190637387e-01 -4.190637387e-01 4.84 -4.082924330e-01 -4.082924330e-01 4.86 -3.977486919e-01 -3.977486919e-01 4.88 -3.874290366e-01 -3.874290366e-01 4.90 -3.773300010e-01 -3.773300010e-01 4.92 -3.670358840e-01 -3.670358840e-01 4.94 -3.512806765e-01 -3.512806765e-01 4.96 -3.126044659e-01 -3.126044659e-01 4.98 -2.019845009e-01 -2.019845009e-01 5.00 -3.889469224e-22 -3.889113501e-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