# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2025--Sharifi-H-Wick-C-D--Ni-Ti-Mn # implementation = 2025--Sharifi-H--Ni-Ti-Mn--LAMMPS--ipr1 # composition = Mn2NiTi # 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 1.578375726e+03 1.578375726e+03 1.00 1.445761842e+03 1.445761842e+03 1.02 1.317332874e+03 1.317332874e+03 1.04 1.195007046e+03 1.195007046e+03 1.06 1.079992227e+03 1.079992227e+03 1.08 9.729692433e+02 9.729692433e+02 1.10 8.742263161e+02 8.742263161e+02 1.12 7.837643987e+02 7.837643987e+02 1.14 7.013793433e+02 7.013793433e+02 1.16 6.267256526e+02 6.267256526e+02 1.18 5.593654680e+02 5.593654680e+02 1.20 4.988058883e+02 4.988058883e+02 1.22 4.445270358e+02 4.445270358e+02 1.24 3.960027968e+02 3.960027968e+02 1.26 3.527158350e+02 3.527158350e+02 1.28 3.141681165e+02 3.141681165e+02 1.30 2.798879645e+02 2.798879645e+02 1.32 2.494337806e+02 2.494337806e+02 1.34 2.228679442e+02 2.228679442e+02 1.36 2.001981472e+02 2.001981472e+02 1.38 1.803595243e+02 1.803595243e+02 1.40 1.626645767e+02 1.626645767e+02 1.42 1.466895132e+02 1.466895132e+02 1.44 1.321714052e+02 1.321714052e+02 1.46 1.189417263e+02 1.189417263e+02 1.48 1.068846138e+02 1.068846138e+02 1.50 9.591162981e+01 9.591162981e+01 1.52 8.594728794e+01 8.594728794e+01 1.54 7.692139787e+01 7.692139787e+01 1.56 6.876557064e+01 6.876557064e+01 1.58 6.141212322e+01 6.141212322e+01 1.60 5.479424546e+01 5.479424546e+01 1.62 4.884672936e+01 4.884672936e+01 1.64 4.350684401e+01 4.350684401e+01 1.66 3.871512979e+01 3.871512979e+01 1.68 3.441600872e+01 3.441600872e+01 1.70 3.055817831e+01 3.055817831e+01 1.72 2.709479855e+01 2.709479855e+01 1.74 2.398350240e+01 2.398350240e+01 1.76 2.118626825e+01 2.118626825e+01 1.78 1.866920185e+01 1.866920185e+01 1.80 1.640223318e+01 1.640223318e+01 1.82 1.435877782e+01 1.435877782e+01 1.84 1.251539385e+01 1.251539385e+01 1.86 1.085144153e+01 1.085144153e+01 1.88 9.348758648e+00 9.348758648e+00 1.90 7.991334765e+00 7.991334765e+00 1.92 6.764982122e+00 6.764982122e+00 1.94 5.657085705e+00 5.657085705e+00 1.96 4.656401656e+00 4.656401656e+00 1.98 3.752876093e+00 3.752876093e+00 2.00 2.937456634e+00 2.937456634e+00 2.02 2.201957537e+00 2.201957537e+00 2.04 1.538972163e+00 1.538972163e+00 2.06 9.417961648e-01 9.417961648e-01 2.08 4.043598370e-01 4.043598370e-01 2.10 -7.882444550e-02 -7.882444550e-02 2.12 -5.127166058e-01 -5.127166058e-01 2.14 -9.018062120e-01 -9.018062120e-01 2.16 -1.250172895e+00 -1.250172895e+00 2.18 -1.561537181e+00 -1.561537181e+00 2.20 -1.839277919e+00 -1.839277919e+00 2.22 -2.086460736e+00 -2.086460736e+00 2.24 -2.305868360e+00 -2.305868360e+00 2.26 -2.500027807e+00 -2.500027807e+00 2.28 -2.671234856e+00 -2.671234856e+00 2.30 -2.821576071e+00 -2.821576071e+00 2.32 -2.952948580e+00 -2.952948580e+00 2.34 -3.067077923e+00 -3.067077923e+00 2.36 -3.165534109e+00 -3.165534109e+00 2.38 -3.249746083e+00 -3.249746083e+00 2.40 -3.321014790e+00 -3.321014790e+00 2.42 -3.380524940e+00 -3.380524940e+00 2.44 -3.429355637e+00 -3.429355637e+00 2.46 -3.468481649e+00 -3.468481649e+00 2.48 -3.498756954e+00 -3.498756954e+00 2.50 -3.520955244e+00 -3.520955244e+00 2.52 -3.535786546e+00 -3.535786546e+00 2.54 -3.543902442e+00 -3.543902442e+00 2.56 -3.545900835e+00 -3.545900835e+00 2.58 -3.542330260e+00 -3.542330260e+00 2.60 -3.533693750e+00 -3.533693750e+00 2.62 -3.520452348e+00 -3.520452348e+00 2.64 -3.503028235e+00 -3.503028235e+00 2.66 -3.481807555e+00 -3.481807555e+00 2.68 -3.457142942e+00 -3.457142942e+00 2.70 -3.429355790e+00 -3.429355790e+00 2.72 -3.398738285e+00 -3.398738285e+00 2.74 -3.365555251e+00 -3.365555251e+00 2.76 -3.330045820e+00 -3.330045820e+00 2.78 -3.292424976e+00 -3.292424976e+00 2.80 -3.252884981e+00 -3.252884981e+00 2.82 -3.211596727e+00 -3.211596727e+00 2.84 -3.168711011e+00 -3.168711011e+00 2.86 -3.124359755e+00 -3.124359755e+00 2.88 -3.078657182e+00 -3.078657182e+00 2.90 -3.031700958e+00 -3.031700958e+00 2.92 -2.983573325e+00 -2.983573325e+00 2.94 -2.934342252e+00 -2.934342252e+00 2.96 -2.884062666e+00 -2.884062666e+00 2.98 -2.832777830e+00 -2.832777830e+00 3.00 -2.780520933e+00 -2.780520933e+00 3.02 -2.727316964e+00 -2.727316964e+00 3.04 -2.673184383e+00 -2.673184383e+00 3.06 -2.618139126e+00 -2.618139126e+00 3.08 -2.562201322e+00 -2.562201322e+00 3.10 -2.505390381e+00 -2.505390381e+00 3.12 -2.447736915e+00 -2.447736915e+00 3.14 -2.389285901e+00 -2.389285901e+00 3.16 -2.330101940e+00 -2.330101940e+00 3.18 -2.270274394e+00 -2.270274394e+00 3.20 -2.209921851e+00 -2.209921851e+00 3.22 -2.149195315e+00 -2.149195315e+00 3.24 -2.088279465e+00 -2.088279465e+00 3.26 -2.027391379e+00 -2.027391379e+00 3.28 -1.966776282e+00 -1.966776282e+00 3.30 -1.906700175e+00 -1.906700175e+00 3.32 -1.847439578e+00 -1.847439578e+00 3.34 -1.789269088e+00 -1.789269088e+00 3.36 -1.732447827e+00 -1.732447827e+00 3.38 -1.677206141e+00 -1.677206141e+00 3.40 -1.623733971e+00 -1.623733971e+00 3.42 -1.572172171e+00 -1.572172171e+00 3.44 -1.522607647e+00 -1.522607647e+00 3.46 -1.475072717e+00 -1.475072717e+00 3.48 -1.429548507e+00 -1.429548507e+00 3.50 -1.385971762e+00 -1.385971762e+00 3.52 -1.344244067e+00 -1.344244067e+00 3.54 -1.304242349e+00 -1.304242349e+00 3.56 -1.265829537e+00 -1.265829537e+00 3.58 -1.228864402e+00 -1.228864402e+00 3.60 -1.193209875e+00 -1.193209875e+00 3.62 -1.158739400e+00 -1.158739400e+00 3.64 -1.125341194e+00 -1.125341194e+00 3.66 -1.092920488e+00 -1.092920488e+00 3.68 -1.061400036e+00 -1.061400036e+00 3.70 -1.030719248e+00 -1.030719248e+00 3.72 -1.000832386e+00 -1.000832386e+00 3.74 -9.717062058e-01 -9.717062058e-01 3.76 -9.433173909e-01 -9.433173909e-01 3.78 -9.156500411e-01 -9.156500411e-01 3.80 -8.886933866e-01 -8.886933866e-01 3.82 -8.624398204e-01 -8.624398204e-01 3.84 -8.368832844e-01 -8.368832844e-01 3.86 -8.120179987e-01 -8.120179987e-01 3.88 -7.878375039e-01 -7.878375039e-01 3.90 -7.643339811e-01 -7.643339811e-01 3.92 -7.414978140e-01 -7.414978140e-01 3.94 -7.193173623e-01 -7.193173623e-01 3.96 -6.977789211e-01 -6.977789211e-01 3.98 -6.768668419e-01 -6.768668419e-01 4.00 -6.565637844e-01 -6.565637844e-01 4.02 -6.368510721e-01 -6.368510721e-01 4.04 -6.177091141e-01 -6.177091141e-01 4.06 -5.991178563e-01 -5.991178563e-01 4.08 -5.810572280e-01 -5.810572280e-01 4.10 -5.635075484e-01 -5.635075484e-01 4.12 -5.464498702e-01 -5.464498702e-01 4.14 -5.298662402e-01 -5.298662402e-01 4.16 -5.137398700e-01 -5.137398700e-01 4.18 -4.980552171e-01 -4.980552171e-01 4.20 -4.827979859e-01 -4.827979859e-01 4.22 -4.679550618e-01 -4.679550618e-01 4.24 -4.535143987e-01 -4.535143987e-01 4.26 -4.393909914e-01 -4.393909914e-01 4.28 -4.241016710e-01 -4.241016710e-01 4.30 -4.035842900e-01 -4.035842900e-01 4.32 -3.758491939e-01 -3.758491939e-01 4.34 -3.590972580e-01 -3.590972580e-01 4.36 -3.477824612e-01 -3.477824612e-01 4.38 -3.367723567e-01 -3.367723567e-01 4.40 -3.260600020e-01 -3.260600020e-01 4.42 -3.156385989e-01 -3.156385989e-01 4.44 -3.055014783e-01 -3.055014783e-01 4.46 -2.956420905e-01 -2.956420905e-01 4.48 -2.860540013e-01 -2.860540013e-01 4.50 -2.767308890e-01 -2.767308890e-01 4.52 -2.676665432e-01 -2.676665432e-01 4.54 -2.588548643e-01 -2.588548643e-01 4.56 -2.502898625e-01 -2.502898625e-01 4.58 -2.419656573e-01 -2.419656573e-01 4.60 -2.338764768e-01 -2.338764768e-01 4.62 -2.260166570e-01 -2.260166570e-01 4.64 -2.183806411e-01 -2.183806411e-01 4.66 -2.109629783e-01 -2.109629783e-01 4.68 -2.037583230e-01 -2.037583230e-01 4.70 -1.967614342e-01 -1.967614342e-01 4.72 -1.899671738e-01 -1.899671738e-01 4.74 -1.833705060e-01 -1.833705060e-01 4.76 -1.769664961e-01 -1.769664961e-01 4.78 -1.707503091e-01 -1.707503091e-01 4.80 -1.647172089e-01 -1.647172089e-01 4.82 -1.588625568e-01 -1.588625568e-01 4.84 -1.531818104e-01 -1.531818104e-01 4.86 -1.476705222e-01 -1.476705222e-01 4.88 -1.423243385e-01 -1.423243385e-01 4.90 -1.371389982e-01 -1.371389982e-01 4.92 -1.316889545e-01 -1.316889545e-01 4.94 -1.208181899e-01 -1.208181899e-01 4.96 -9.287020361e-02 -9.287020361e-02 4.98 -4.120204116e-02 -4.120204116e-02 5.00 -2.295473138e-24 -2.295781063e-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 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