# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2025--Sharifi-H-Wick-C-D--Cr-Ti-Ni # implementation = 2025--Sharifi-H--Cr-Ti-Ni--LAMMPS--ipr1 # composition = CrNiTi2 # 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 3.571827954e+02 3.571827954e+02 1.00 3.493385941e+02 3.493385941e+02 1.02 3.403124045e+02 3.403124045e+02 1.04 3.312740666e+02 3.312740666e+02 1.06 3.220114031e+02 3.220114031e+02 1.08 3.122413511e+02 3.122413511e+02 1.10 3.018361176e+02 3.018361176e+02 1.12 2.907756164e+02 2.907756164e+02 1.14 2.791112164e+02 2.791112164e+02 1.16 2.669387037e+02 2.669387037e+02 1.18 2.543784460e+02 2.543784460e+02 1.20 2.415611114e+02 2.415611114e+02 1.22 2.286176645e+02 2.286176645e+02 1.24 2.156726151e+02 2.156726151e+02 1.26 2.028397153e+02 2.028397153e+02 1.28 1.902194812e+02 1.902194812e+02 1.30 1.778980397e+02 1.778980397e+02 1.32 1.659469272e+02 1.659469272e+02 1.34 1.544235455e+02 1.544235455e+02 1.36 1.433720503e+02 1.433720503e+02 1.38 1.328245059e+02 1.328245059e+02 1.40 1.228021805e+02 1.228021805e+02 1.42 1.133168931e+02 1.133168931e+02 1.44 1.043723506e+02 1.043723506e+02 1.46 9.596542366e+01 9.596542366e+01 1.48 8.808733968e+01 8.808733968e+01 1.50 8.072477109e+01 8.072477109e+01 1.52 7.386081347e+01 7.386081347e+01 1.54 6.747585006e+01 6.747585006e+01 1.56 6.154830190e+01 6.154830190e+01 1.58 5.605527525e+01 5.605527525e+01 1.60 5.097311115e+01 5.097311115e+01 1.62 4.627784194e+01 4.627784194e+01 1.64 4.194556642e+01 4.194556642e+01 1.66 3.795275223e+01 3.795275223e+01 1.68 3.427647463e+01 3.427647463e+01 1.70 3.089459996e+01 3.089459996e+01 1.72 2.778592143e+01 2.778592143e+01 1.74 2.493025489e+01 2.493025489e+01 1.76 2.230850056e+01 2.230850056e+01 1.78 1.990267669e+01 1.990267669e+01 1.80 1.769593161e+01 1.769593161e+01 1.82 1.567253614e+01 1.567253614e+01 1.84 1.381786071e+01 1.381786071e+01 1.86 1.211834198e+01 1.211834198e+01 1.88 1.056144130e+01 1.056144130e+01 1.90 9.135594065e+00 9.135594065e+00 1.92 7.830148066e+00 7.830148066e+00 1.94 6.635303080e+00 6.635303080e+00 1.96 5.542053364e+00 5.542053364e+00 1.98 4.542132148e+00 4.542132148e+00 2.00 3.627958541e+00 3.627958541e+00 2.02 2.792584997e+00 2.792584997e+00 2.04 2.029642177e+00 2.029642177e+00 2.06 1.333283782e+00 1.333283782e+00 2.08 6.981463201e-01 6.981463201e-01 2.10 1.193811347e-01 1.193811347e-01 2.12 -4.074426202e-01 -4.074426202e-01 2.14 -8.864149486e-01 -8.864149486e-01 2.16 -1.321311281e+00 -1.321311281e+00 2.18 -1.715616369e+00 -1.715616369e+00 2.20 -2.072546411e+00 -2.072546411e+00 2.22 -2.395069488e+00 -2.395069488e+00 2.24 -2.685924418e+00 -2.685924418e+00 2.26 -2.947638229e+00 -2.947638229e+00 2.28 -3.182542279e+00 -3.182542279e+00 2.30 -3.392787153e+00 -3.392787153e+00 2.32 -3.580356462e+00 -3.580356462e+00 2.34 -3.747079566e+00 -3.747079566e+00 2.36 -3.894643350e+00 -3.894643350e+00 2.38 -4.024603112e+00 -4.024603112e+00 2.40 -4.138392618e+00 -4.138392618e+00 2.42 -4.237332557e+00 -4.237332557e+00 2.44 -4.322577813e+00 -4.322577813e+00 2.46 -4.395097601e+00 -4.395097601e+00 2.48 -4.455790862e+00 -4.455790862e+00 2.50 -4.505500908e+00 -4.505500908e+00 2.52 -4.545018674e+00 -4.545018674e+00 2.54 -4.575085525e+00 -4.575085525e+00 2.56 -4.596403405e+00 -4.596403405e+00 2.58 -4.609639702e+00 -4.609639702e+00 2.60 -4.615418637e+00 -4.615418637e+00 2.62 -4.614323334e+00 -4.614323334e+00 2.64 -4.606898354e+00 -4.606898354e+00 2.66 -4.593652087e+00 -4.593652087e+00 2.68 -4.575059028e+00 -4.575059028e+00 2.70 -4.551561922e+00 -4.551561922e+00 2.72 -4.523573810e+00 -4.523573810e+00 2.74 -4.491479944e+00 -4.491479944e+00 2.76 -4.455639590e+00 -4.455639590e+00 2.78 -4.416387703e+00 -4.416387703e+00 2.80 -4.374036473e+00 -4.374036473e+00 2.82 -4.328876737e+00 -4.328876737e+00 2.84 -4.281179274e+00 -4.281179274e+00 2.86 -4.231195985e+00 -4.231195985e+00 2.88 -4.179160985e+00 -4.179160985e+00 2.90 -4.125291619e+00 -4.125291619e+00 2.92 -4.069789429e+00 -4.069789429e+00 2.94 -4.012841069e+00 -4.012841069e+00 2.96 -3.954619200e+00 -3.954619200e+00 2.98 -3.895283340e+00 -3.895283340e+00 3.00 -3.834980698e+00 -3.834980698e+00 3.02 -3.773846955e+00 -3.773846955e+00 3.04 -3.712007016e+00 -3.712007016e+00 3.06 -3.649575712e+00 -3.649575712e+00 3.08 -3.586658459e+00 -3.586658459e+00 3.10 -3.523351871e+00 -3.523351871e+00 3.12 -3.459744335e+00 -3.459744335e+00 3.14 -3.395916546e+00 -3.395916546e+00 3.16 -3.331942020e+00 -3.331942020e+00 3.18 -3.267887566e+00 -3.267887566e+00 3.20 -3.203813740e+00 -3.203813740e+00 3.22 -3.139775284e+00 -3.139775284e+00 3.24 -3.075821535e+00 -3.075821535e+00 3.26 -3.011996825e+00 -3.011996825e+00 3.28 -2.948340876e+00 -2.948340876e+00 3.30 -2.884889180e+00 -2.884889180e+00 3.32 -2.821673383e+00 -2.821673383e+00 3.34 -2.758721680e+00 -2.758721680e+00 3.36 -2.696059221e+00 -2.696059221e+00 3.38 -2.633708534e+00 -2.633708534e+00 3.40 -2.571689995e+00 -2.571689995e+00 3.42 -2.510022319e+00 -2.510022319e+00 3.44 -2.448723105e+00 -2.448723105e+00 3.46 -2.387809430e+00 -2.387809430e+00 3.48 -2.327298493e+00 -2.327298493e+00 3.50 -2.267208310e+00 -2.267208310e+00 3.52 -2.207558452e+00 -2.207558452e+00 3.54 -2.148370822e+00 -2.148370822e+00 3.56 -2.089670448e+00 -2.089670448e+00 3.58 -2.031486278e+00 -2.031486278e+00 3.60 -1.973851936e+00 -1.973851936e+00 3.62 -1.916806408e+00 -1.916806408e+00 3.64 -1.860394600e+00 -1.860394600e+00 3.66 -1.804667716e+00 -1.804667716e+00 3.68 -1.749683384e+00 -1.749683384e+00 3.70 -1.695505457e+00 -1.695505457e+00 3.72 -1.642203428e+00 -1.642203428e+00 3.74 -1.589851402e+00 -1.589851402e+00 3.76 -1.538526576e+00 -1.538526576e+00 3.78 -1.488307253e+00 -1.488307253e+00 3.80 -1.439270406e+00 -1.439270406e+00 3.82 -1.391488909e+00 -1.391488909e+00 3.84 -1.345028573e+00 -1.345028573e+00 3.86 -1.299945185e+00 -1.299945185e+00 3.88 -1.256281790e+00 -1.256281790e+00 3.90 -1.214066435e+00 -1.214066435e+00 3.92 -1.173310620e+00 -1.173310620e+00 3.94 -1.134008612e+00 -1.134008612e+00 3.96 -1.096137733e+00 -1.096137733e+00 3.98 -1.059659625e+00 -1.059659625e+00 4.00 -1.024522416e+00 -1.024522416e+00 4.02 -9.906636126e-01 -9.906636126e-01 4.04 -9.580134816e-01 -9.580134816e-01 4.06 -9.264986567e-01 -9.264986567e-01 4.08 -8.960456811e-01 -8.960456811e-01 4.10 -8.665842339e-01 -8.665842339e-01 4.12 -8.380498334e-01 -8.380498334e-01 4.14 -8.103858713e-01 -8.103858713e-01 4.16 -7.835449125e-01 -7.835449125e-01 4.18 -7.574892584e-01 -7.574892584e-01 4.20 -7.321908420e-01 -7.321908420e-01 4.22 -7.076305689e-01 -7.076305689e-01 4.24 -6.837972440e-01 -6.837972440e-01 4.26 -6.591678428e-01 -6.591678428e-01 4.28 -6.019909868e-01 -6.019909868e-01 4.30 -4.231246042e-01 -4.231246042e-01 4.32 -2.482586945e-01 -2.482586945e-01 4.34 -2.193500915e-01 -2.193500915e-01 4.36 -2.116587812e-01 -2.116587812e-01 4.38 -2.042133548e-01 -2.042133548e-01 4.40 -1.970062698e-01 -1.970062698e-01 4.42 -1.900304196e-01 -1.900304196e-01 4.44 -1.832790039e-01 -1.832790039e-01 4.46 -1.767454544e-01 -1.767454544e-01 4.48 -1.704233954e-01 -1.704233954e-01 4.50 -1.643066225e-01 -1.643066225e-01 4.52 -1.583890921e-01 -1.583890921e-01 4.54 -1.526649156e-01 -1.526649156e-01 4.56 -1.471283553e-01 -1.471283553e-01 4.58 -1.417738210e-01 -1.417738210e-01 4.60 -1.365958679e-01 -1.365958679e-01 4.62 -1.315891932e-01 -1.315891932e-01 4.64 -1.267486336e-01 -1.267486336e-01 4.66 -1.220691627e-01 -1.220691627e-01 4.68 -1.175458882e-01 -1.175458882e-01 4.70 -1.131740492e-01 -1.131740492e-01 4.72 -1.089490132e-01 -1.089490132e-01 4.74 -1.048662740e-01 -1.048662740e-01 4.76 -1.009214485e-01 -1.009214485e-01 4.78 -9.711027398e-02 -9.711027398e-02 4.80 -9.342860597e-02 -9.342860597e-02 4.82 -8.987241509e-02 -8.987241509e-02 4.84 -8.643778466e-02 -8.643778466e-02 4.86 -8.312090808e-02 -8.312090808e-02 4.88 -7.991808628e-02 -7.991808628e-02 4.90 -7.682572516e-02 -7.682572516e-02 4.92 -7.391979167e-02 -7.391979167e-02 4.94 -7.213111081e-02 -7.213111081e-02 4.96 -7.152189600e-02 -7.152189600e-02 4.98 -5.676412387e-02 -5.676412387e-02 5.00 -1.188554057e-22 -1.186773506e-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