# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2025--Sharifi-H-Wick-C-D--Cu-Cr-Mn # implementation = 2025--Sharifi-H--Cu-Cr-Mn--LAMMPS--ipr1 # composition = Cr2Cu # 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 C1--CaF2--fluori 0.50 nan 0.52 nan 0.54 nan 0.56 nan 0.58 nan 0.60 nan 0.62 nan 0.64 nan 0.66 nan 0.68 nan 0.70 nan 0.72 nan 0.74 nan 0.76 nan 0.78 nan 0.80 nan 0.82 nan 0.84 nan 0.86 nan 0.88 nan 0.90 2.382464172e+02 0.92 2.227459669e+02 0.94 2.085306537e+02 0.96 1.954885126e+02 0.98 1.834142281e+02 1.00 1.721563743e+02 1.02 1.616033772e+02 1.04 1.516727991e+02 1.06 1.423032887e+02 1.08 1.334485465e+02 1.10 1.250509432e+02 1.12 1.170087669e+02 1.14 1.093497839e+02 1.16 1.020969418e+02 1.18 9.525703547e+01 1.20 8.882558487e+01 1.22 8.279052767e+01 1.24 7.713496494e+01 1.26 7.183918251e+01 1.28 6.688213206e+01 1.30 6.224246353e+01 1.32 5.789922767e+01 1.34 5.383233767e+01 1.36 5.002286692e+01 1.38 4.645317032e+01 1.40 4.310691822e+01 1.42 3.996908209e+01 1.44 3.702589302e+01 1.46 3.426473823e+01 1.48 3.167405497e+01 1.50 2.924323153e+01 1.52 2.696250986e+01 1.54 2.482289073e+01 1.56 2.281601924e+01 1.58 2.093412558e+01 1.60 1.916998523e+01 1.62 1.751685977e+01 1.64 1.596843971e+01 1.66 1.451878574e+01 1.68 1.316231332e+01 1.70 1.189376688e+01 1.72 1.070819235e+01 1.74 9.600914289e+00 1.76 8.567516843e+00 1.78 7.603825392e+00 1.80 6.705907142e+00 1.82 5.870028786e+00 1.84 5.092634582e+00 1.86 4.370338888e+00 1.88 3.699916535e+00 1.90 3.078311798e+00 1.92 2.502633355e+00 1.94 1.970134472e+00 1.96 1.478210261e+00 1.98 1.024395680e+00 2.00 6.063631852e-01 2.02 2.219200174e-01 2.04 -1.309953372e-01 2.06 -4.543243879e-01 2.08 -7.499037383e-01 2.10 -1.019471385e+00 2.12 -1.264671397e+00 2.14 -1.487058423e+00 2.16 -1.688102015e+00 2.18 -1.869194958e+00 2.20 -2.031669638e+00 2.22 -2.176785260e+00 2.24 -2.305726521e+00 2.26 -2.419607847e+00 2.28 -2.519477393e+00 2.30 -2.606320810e+00 2.32 -2.681064793e+00 2.34 -2.744580435e+00 2.36 -2.797686386e+00 2.38 -2.841151827e+00 2.40 -2.875699284e+00 2.42 -2.902007273e+00 2.44 -2.920712802e+00 2.46 -2.932413510e+00 2.48 -2.937654315e+00 2.50 -2.936940346e+00 2.52 -2.930869401e+00 2.54 -2.919877219e+00 2.56 -2.904417640e+00 2.58 -2.884912226e+00 2.60 -2.861752446e+00 2.62 -2.835301713e+00 2.64 -2.805897267e+00 2.66 -2.773851936e+00 2.68 -2.739455775e+00 2.70 -2.702977586e+00 2.72 -2.664666341e+00 2.74 -2.624752501e+00 2.76 -2.583449252e+00 2.78 -2.540953654e+00 2.80 -2.497447714e+00 2.82 -2.453099387e+00 2.84 -2.408063508e+00 2.86 -2.362482673e+00 2.88 -2.316488045e+00 2.90 -2.270200126e+00 2.92 -2.223729462e+00 2.94 -2.177177320e+00 2.96 -2.130636305e+00 2.98 -2.084190946e+00 3.00 -2.037918248e+00 3.02 -1.991753165e+00 3.04 -1.944144730e+00 3.06 -1.894726564e+00 3.08 -1.849984594e+00 3.10 -1.805775267e+00 3.12 -1.762057394e+00 3.14 -1.718868414e+00 3.16 -1.676241539e+00 3.18 -1.634206055e+00 3.20 -1.592787614e+00 3.22 -1.552008501e+00 3.24 -1.511887881e+00 3.26 -1.472442041e+00 3.28 -1.433684606e+00 3.30 -1.395626750e+00 3.32 -1.358277385e+00 3.34 -1.321643344e+00 3.36 -1.285729551e+00 3.38 -1.250539177e+00 3.40 -1.216073791e+00 3.42 -1.182333494e+00 3.44 -1.149317050e+00 3.46 -1.117022007e+00 3.48 -1.085444805e+00 3.50 -1.054580885e+00 3.52 -1.024424780e+00 3.54 -9.949702122e-01 3.56 -9.662101698e-01 3.58 -9.381369889e-01 3.60 -9.107424243e-01 3.62 -8.840177159e-01 3.64 -8.579536510e-01 3.66 -8.325406211e-01 3.68 -8.077686747e-01 3.70 -7.836275662e-01 3.72 -7.601068007e-01 3.74 -7.371956753e-01 3.76 -7.148833173e-01 3.78 -6.931587188e-01 3.80 -6.720107694e-01 3.82 -6.514282848e-01 3.84 -6.314000341e-01 3.86 -6.119147643e-01 3.88 -5.929612225e-01 3.90 -5.745281763e-01 3.92 -5.566044326e-01 3.94 -5.391788536e-01 3.96 -5.222403726e-01 3.98 -5.057780073e-01 4.00 -4.897808723e-01 4.02 -4.742381897e-01 4.04 -4.591392992e-01 4.06 -4.444736666e-01 4.08 -4.302308919e-01 4.10 -4.164007152e-01 4.12 -4.029730237e-01 4.14 -3.899378560e-01 4.16 -3.772854067e-01 4.18 -3.650060303e-01 4.20 -3.530902441e-01 4.22 -3.415287308e-01 4.24 -3.303123406e-01 4.26 -3.192088612e-01 4.28 -3.037749550e-01 4.30 -2.724605454e-01 4.32 -2.236761270e-01 4.34 -2.048513845e-01 4.36 -1.980218469e-01 4.38 -1.913978173e-01 4.40 -1.849739719e-01 4.42 -1.787450833e-01 4.44 -1.727060212e-01 4.46 -1.668517533e-01 4.48 -1.611773451e-01 4.50 -1.556779607e-01 4.52 -1.503488623e-01 4.54 -1.451854100e-01 4.56 -1.401830621e-01 4.58 -1.353373736e-01 4.60 -1.306439969e-01 4.62 -1.260986799e-01 4.64 -1.216972662e-01 4.66 -1.174356936e-01 4.68 -1.133099935e-01 4.70 -1.093162896e-01 4.72 -1.054507973e-01 4.74 -1.017098218e-01 4.76 -9.808975763e-02 4.78 -9.458708697e-02 4.80 -9.119837850e-02 4.82 -8.792028605e-02 4.84 -8.474954728e-02 4.86 -8.168298224e-02 4.88 -7.871749202e-02 4.90 -7.585005725e-02 4.92 -7.284971153e-02 4.94 -6.692214120e-02 4.96 -5.170630041e-02 4.98 -2.332101552e-02 5.00 -3.561859727e-24 5.02 0.000000000e+00 5.04 0.000000000e+00 5.06 0.000000000e+00 5.08 0.000000000e+00 5.10 0.000000000e+00 5.12 0.000000000e+00 5.14 0.000000000e+00 5.16 0.000000000e+00 5.18 0.000000000e+00 5.20 0.000000000e+00 5.22 0.000000000e+00 5.24 0.000000000e+00 5.26 0.000000000e+00 5.28 0.000000000e+00 5.30 0.000000000e+00 5.32 0.000000000e+00 5.34 0.000000000e+00 5.36 0.000000000e+00 5.38 0.000000000e+00 5.40 0.000000000e+00 5.42 0.000000000e+00 5.44 0.000000000e+00 5.46 0.000000000e+00 5.48 0.000000000e+00 5.50 0.000000000e+00 5.52 0.000000000e+00 5.54 0.000000000e+00 5.56 0.000000000e+00 5.58 0.000000000e+00 5.60 0.000000000e+00 5.62 0.000000000e+00 5.64 0.000000000e+00 5.66 0.000000000e+00 5.68 0.000000000e+00 5.70 0.000000000e+00 5.72 0.000000000e+00 5.74 0.000000000e+00 5.76 0.000000000e+00 5.78 0.000000000e+00 5.80 0.000000000e+00 5.82 0.000000000e+00 5.84 0.000000000e+00 5.86 0.000000000e+00 5.88 0.000000000e+00 5.90 0.000000000e+00 5.92 0.000000000e+00 5.94 0.000000000e+00 5.96 0.000000000e+00 5.98 0.000000000e+00 6.00 0.000000000e+00