# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2025--Sharifi-H-Wick-C-D--Cu-Ti-Fe # implementation = 2025--Sharifi-H--Cu-Ti-Fe--LAMMPS--ipr1 # composition = CuTi2 # 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 1.239236200e+02 0.92 1.294111611e+02 0.94 1.358826787e+02 0.96 1.424216480e+02 0.98 1.483657450e+02 1.00 1.532955689e+02 1.02 1.569729531e+02 1.04 1.592925304e+02 1.06 1.602440098e+02 1.08 1.598830270e+02 1.10 1.583087991e+02 1.12 1.556472096e+02 1.14 1.520381762e+02 1.16 1.476263817e+02 1.18 1.425546408e+02 1.20 1.369593083e+02 1.22 1.309672615e+02 1.24 1.246940725e+02 1.26 1.182430785e+02 1.28 1.117051064e+02 1.30 1.051586169e+02 1.32 9.867020048e+01 1.34 9.229537004e+01 1.36 8.607947559e+01 1.38 8.005868229e+01 1.40 7.426096276e+01 1.42 6.870707291e+01 1.44 6.341148852e+01 1.46 5.838328414e+01 1.48 5.362694697e+01 1.50 4.914311974e+01 1.52 4.492926989e+01 1.54 4.098028726e+01 1.56 3.728901154e+01 1.58 3.384669287e+01 1.60 3.064338412e+01 1.62 2.766828900e+01 1.64 2.491005997e+01 1.66 2.235704236e+01 1.68 1.999747689e+01 1.70 1.781966550e+01 1.72 1.581210503e+01 1.74 1.396359292e+01 1.76 1.226330875e+01 1.78 1.070087498e+01 1.80 9.266400308e+00 1.82 7.950509485e+00 1.84 6.744381395e+00 1.86 5.639747249e+00 1.88 4.628862679e+00 1.90 3.704499766e+00 1.92 2.859934770e+00 1.94 2.088931657e+00 1.96 1.385722589e+00 1.98 7.449858898e-01 2.00 1.618184041e-01 2.02 -3.682994666e-01 2.04 -8.495392899e-01 2.06 -1.285753202e+00 2.08 -1.680498302e+00 2.10 -2.037059184e+00 2.12 -2.358468676e+00 2.14 -2.647598408e+00 2.16 -2.907746911e+00 2.18 -3.139774924e+00 2.20 -3.346461796e+00 2.22 -3.530009634e+00 2.24 -3.692295693e+00 2.26 -3.835052569e+00 2.28 -3.959879189e+00 2.30 -4.068250979e+00 2.32 -4.161529268e+00 2.34 -4.240969966e+00 2.36 -4.307731590e+00 2.38 -4.362882693e+00 2.40 -4.407408711e+00 2.42 -4.442218308e+00 2.44 -4.468149240e+00 2.46 -4.485973782e+00 2.48 -4.496405138e+00 2.50 -4.500100420e+00 2.52 -4.497656604e+00 2.54 -4.489636509e+00 2.56 -4.476580421e+00 2.58 -4.459005256e+00 2.60 -4.437382963e+00 2.62 -4.412143525e+00 2.64 -4.383678500e+00 2.66 -4.352344263e+00 2.68 -4.318464990e+00 2.70 -4.282335407e+00 2.72 -4.244223306e+00 2.74 -4.204371864e+00 2.76 -4.163001769e+00 2.78 -4.120313171e+00 2.80 -4.076487477e+00 2.82 -4.031688995e+00 2.84 -3.986066441e+00 2.86 -3.939754325e+00 2.88 -3.892874218e+00 2.90 -3.845535913e+00 2.92 -3.797838494e+00 2.94 -3.749871305e+00 2.96 -3.701714850e+00 2.98 -3.653441604e+00 3.00 -3.605116765e+00 3.02 -3.557056673e+00 3.04 -3.512451449e+00 3.06 -3.472313535e+00 3.08 -3.424099337e+00 3.10 -3.375920499e+00 3.12 -3.327973253e+00 3.14 -3.280287726e+00 3.16 -3.232890850e+00 3.18 -3.185806682e+00 3.20 -3.139056702e+00 3.22 -3.092660076e+00 3.24 -3.046633890e+00 3.26 -3.000993358e+00 3.28 -2.955752011e+00 3.30 -2.910921855e+00 3.32 -2.866513518e+00 3.34 -2.822536373e+00 3.36 -2.778998652e+00 3.38 -2.735907550e+00 3.40 -2.693269321e+00 3.42 -2.651089371e+00 3.44 -2.609372348e+00 3.46 -2.568122232e+00 3.48 -2.527342422e+00 3.50 -2.487035823e+00 3.52 -2.447204926e+00 3.54 -2.407851881e+00 3.56 -2.368978569e+00 3.58 -2.330586655e+00 3.60 -2.292677638e+00 3.62 -2.255252891e+00 3.64 -2.218313685e+00 3.66 -2.181861218e+00 3.68 -2.145896627e+00 3.70 -2.110420999e+00 3.72 -2.075435382e+00 3.74 -2.040940792e+00 3.76 -2.006938218e+00 3.78 -1.973428629e+00 3.80 -1.940412979e+00 3.82 -1.907892211e+00 3.84 -1.875867264e+00 3.86 -1.844339069e+00 3.88 -1.813308555e+00 3.90 -1.782776646e+00 3.92 -1.752744257e+00 3.94 -1.723212288e+00 3.96 -1.694181618e+00 3.98 -1.665653090e+00 4.00 -1.637627496e+00 4.02 -1.610105564e+00 4.04 -1.583087924e+00 4.06 -1.556575092e+00 4.08 -1.530567424e+00 4.10 -1.505065086e+00 4.12 -1.480067998e+00 4.14 -1.455575784e+00 4.16 -1.431587706e+00 4.18 -1.408102587e+00 4.20 -1.385118734e+00 4.22 -1.362633833e+00 4.24 -1.340644852e+00 4.26 -1.318051808e+00 4.28 -1.272000365e+00 4.30 -1.130824251e+00 4.32 -8.202659369e-01 4.34 -7.028366016e-01 4.36 -6.876661844e-01 4.38 -6.727765233e-01 4.40 -6.581637891e-01 4.42 -6.438241742e-01 4.44 -6.297538933e-01 4.46 -6.159491825e-01 4.48 -6.024063002e-01 4.50 -5.891215263e-01 4.52 -5.760911628e-01 4.54 -5.633115339e-01 4.56 -5.507789859e-01 4.58 -5.384898878e-01 4.60 -5.264406309e-01 4.62 -5.146276300e-01 4.64 -5.030473228e-01 4.66 -4.916961708e-01 4.68 -4.805706593e-01 4.70 -4.696672983e-01 4.72 -4.589826221e-01 4.74 -4.485131903e-01 4.76 -4.382555882e-01 4.78 -4.282064269e-01 4.80 -4.183623439e-01 4.82 -4.087200037e-01 4.84 -3.992760979e-01 4.86 -3.900273460e-01 4.88 -3.809704957e-01 4.90 -3.721023232e-01 4.92 -3.625086850e-01 4.94 -3.407596671e-01 4.96 -2.783351323e-01 4.98 -1.448325009e-01 5.00 -1.216646716e-22 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