# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2025--Sharifi-H-Wick-C-D--Cu-Cr # implementation = 2025--Sharifi-H--Cu-Cr--LAMMPS--ipr1 # composition = CrCu2 # 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 4.270278943e+02 0.92 3.945505381e+02 0.94 3.627041443e+02 0.96 3.317436953e+02 0.98 3.022654143e+02 1.00 2.746258817e+02 1.02 2.490093559e+02 1.04 2.254785331e+02 1.06 2.040124323e+02 1.08 1.845344072e+02 1.10 1.669108444e+02 1.12 1.509366599e+02 1.14 1.365219184e+02 1.16 1.235667000e+02 1.18 1.119560242e+02 1.20 1.015688425e+02 1.22 9.228427690e+01 1.24 8.398578701e+01 1.26 7.656380791e+01 1.28 6.991726417e+01 1.30 6.395428094e+01 1.32 5.859233188e+01 1.34 5.375802164e+01 1.36 4.938663204e+01 1.38 4.542146730e+01 1.40 4.181312817e+01 1.42 3.851877215e+01 1.44 3.550138205e+01 1.46 3.272906713e+01 1.48 3.017441064e+01 1.50 2.781387257e+01 1.52 2.562725103e+01 1.54 2.359720008e+01 1.56 2.170877597e+01 1.58 1.994908699e+01 1.60 1.830700797e+01 1.62 1.677290241e+01 1.64 1.533838313e+01 1.66 1.399611271e+01 1.68 1.273963528e+01 1.70 1.156323544e+01 1.72 1.046182048e+01 1.74 9.430822751e+00 1.76 8.466118798e+00 1.78 7.563967585e+00 1.80 6.720980088e+00 1.82 5.933996431e+00 1.84 5.199990107e+00 1.86 4.516056853e+00 1.88 3.879409167e+00 1.90 3.287376749e+00 1.92 2.737407207e+00 1.94 2.227066558e+00 1.96 1.754039401e+00 1.98 1.316128667e+00 2.00 9.112548920e-01 2.02 5.374549904e-01 2.04 1.928801048e-01 2.06 -1.242143618e-01 2.08 -4.154826634e-01 2.10 -6.824939206e-01 2.12 -9.267357932e-01 2.14 -1.149617360e+00 2.16 -1.352467166e+00 2.18 -1.536564291e+00 2.20 -1.703099565e+00 2.22 -1.853203262e+00 2.24 -1.987951395e+00 2.26 -2.108373632e+00 2.28 -2.215441782e+00 2.30 -2.310070657e+00 2.32 -2.393121214e+00 2.34 -2.465403530e+00 2.36 -2.527679614e+00 2.38 -2.580666076e+00 2.40 -2.625036645e+00 2.42 -2.661424563e+00 2.44 -2.690424838e+00 2.46 -2.712613272e+00 2.48 -2.729687173e+00 2.50 -2.743342952e+00 2.52 -2.747857774e+00 2.54 -2.747509449e+00 2.56 -2.742724822e+00 2.58 -2.733900603e+00 2.60 -2.721405426e+00 2.62 -2.705581768e+00 2.64 -2.686747732e+00 2.66 -2.665198712e+00 2.68 -2.641208931e+00 2.70 -2.615032885e+00 2.72 -2.586906679e+00 2.74 -2.557049274e+00 2.76 -2.525663648e+00 2.78 -2.492937874e+00 2.80 -2.459046128e+00 2.82 -2.424149628e+00 2.84 -2.388397500e+00 2.86 -2.351927598e+00 2.88 -2.314867255e+00 2.90 -2.277333994e+00 2.92 -2.239436176e+00 2.94 -2.201273618e+00 2.96 -2.162938158e+00 2.98 -2.124514186e+00 3.00 -2.086079136e+00 3.02 -2.047498218e+00 3.04 -2.006375271e+00 3.06 -1.962119117e+00 3.08 -1.924595559e+00 3.10 -1.887467265e+00 3.12 -1.850652295e+00 3.14 -1.814191175e+00 3.16 -1.778120323e+00 3.18 -1.742472289e+00 3.20 -1.707275992e+00 3.22 -1.672556920e+00 3.24 -1.638337330e+00 3.26 -1.604636420e+00 3.28 -1.571470490e+00 3.30 -1.538853086e+00 3.32 -1.506795134e+00 3.34 -1.475305058e+00 3.36 -1.444388886e+00 3.38 -1.414050353e+00 3.40 -1.384290986e+00 3.42 -1.355110186e+00 3.44 -1.326505302e+00 3.46 -1.298471710e+00 3.48 -1.271002874e+00 3.50 -1.244090427e+00 3.52 -1.217724236e+00 3.54 -1.191892493e+00 3.56 -1.166581797e+00 3.58 -1.141777266e+00 3.60 -1.117462651e+00 3.62 -1.093620478e+00 3.64 -1.070232212e+00 3.66 -1.047278443e+00 3.68 -1.024739099e+00 3.70 -1.002593693e+00 3.72 -9.808215913e-01 3.74 -9.594023071e-01 3.76 -9.383158172e-01 3.78 -9.175428918e-01 3.80 -8.970654305e-01 3.82 -8.768667930e-01 3.84 -8.569321132e-01 3.86 -8.372485825e-01 3.88 -8.178056889e-01 3.90 -7.985953983e-01 3.92 -7.796122662e-01 3.94 -7.608534720e-01 3.96 -7.423187681e-01 3.98 -7.240103462e-01 4.00 -7.059326210e-01 4.02 -6.880919435e-01 4.04 -6.704962535e-01 4.06 -6.531546907e-01 4.08 -6.360771805e-01 4.10 -6.192740162e-01 4.12 -6.027554552e-01 4.14 -5.865313475e-01 4.16 -5.706108100e-01 4.18 -5.550019586e-01 4.20 -5.397117027e-01 4.22 -5.247456063e-01 4.24 -5.101078131e-01 4.26 -4.955056692e-01 4.28 -4.748180832e-01 4.30 -4.289373548e-01 4.32 -3.399210297e-01 4.34 -3.013125278e-01 4.36 -2.920225765e-01 4.38 -2.829982592e-01 4.40 -2.742330041e-01 4.42 -2.657203460e-01 4.44 -2.574539284e-01 4.46 -2.494275050e-01 4.48 -2.416349409e-01 4.50 -2.340702138e-01 4.52 -2.267274142e-01 4.54 -2.196007464e-01 4.56 -2.126845285e-01 4.58 -2.059731926e-01 4.60 -1.994612844e-01 4.62 -1.931434629e-01 4.64 -1.870145003e-01 4.66 -1.810692810e-01 4.68 -1.753028008e-01 4.70 -1.697101665e-01 4.72 -1.642865943e-01 4.74 -1.590274093e-01 4.76 -1.539280439e-01 4.78 -1.489840366e-01 4.80 -1.441910312e-01 4.82 -1.395447746e-01 4.84 -1.350411160e-01 4.86 -1.306760052e-01 4.88 -1.264454912e-01 4.90 -1.223457201e-01 4.92 -1.180350985e-01 4.94 -1.093406027e-01 4.96 -8.643530015e-02 4.98 -4.157545969e-02 5.00 -5.325735743e-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