# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2022--Lee-J-S-Ko-W-S-Grabowski-B--Nb-Ni-Ti # implementation = 2022--Lee-J-S--Nb-Ni-Ti--LAMMPS--ipr1 # composition = Nb2Ni # 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 2026-08-31 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 4.670731650e+02 0.92 4.408295124e+02 0.94 4.159696839e+02 0.96 3.924216804e+02 0.98 3.701173621e+02 1.00 3.489922272e+02 1.02 3.289852035e+02 1.04 3.100384538e+02 1.06 2.920971933e+02 1.08 2.751095178e+02 1.10 2.590262432e+02 1.12 2.438007538e+02 1.14 2.293888609e+02 1.16 2.157486695e+02 1.18 2.028404525e+02 1.20 1.906265332e+02 1.22 1.790711743e+02 1.24 1.681404740e+02 1.26 1.578022670e+02 1.28 1.480260327e+02 1.30 1.387828079e+02 1.32 1.300451043e+02 1.34 1.217868316e+02 1.36 1.139832240e+02 1.38 1.066107713e+02 1.40 9.964715413e+01 1.42 9.307118197e+01 1.44 8.686273543e+01 1.46 8.100271121e+01 1.48 7.547297021e+01 1.50 7.025628835e+01 1.52 6.533631020e+01 1.54 6.069750499e+01 1.56 5.632512488e+01 1.58 5.220516566e+01 1.60 4.832432928e+01 1.62 4.466998848e+01 1.64 4.123015324e+01 1.66 3.799343893e+01 1.68 3.494903611e+01 1.70 3.208668195e+01 1.72 2.939663298e+01 1.74 2.686963933e+01 1.76 2.449692025e+01 1.78 2.227014085e+01 1.80 2.018139001e+01 1.82 1.822315941e+01 1.84 1.638832359e+01 1.86 1.467012102e+01 1.88 1.306213611e+01 1.90 1.155828209e+01 1.92 1.015278476e+01 1.94 8.840167012e+00 1.96 7.615234153e+00 1.98 6.473059911e+00 2.00 5.408973137e+00 2.02 4.418545184e+00 2.04 3.497577854e+00 2.06 2.642091971e+00 2.08 1.848316507e+00 2.10 1.112678209e+00 2.12 4.317917689e-01 2.14 -1.975495640e-01 2.16 -7.783830010e-01 2.18 -1.313584208e+00 2.20 -1.805876093e+00 2.22 -2.257836082e+00 2.24 -2.671903447e+00 2.26 -3.050386299e+00 2.28 -3.395468195e+00 2.30 -3.709214425e+00 2.32 -3.993578010e+00 2.34 -4.250405385e+00 2.36 -4.481441820e+00 2.38 -4.688336580e+00 2.40 -4.872647818e+00 2.42 -5.035847243e+00 2.44 -5.179324557e+00 2.46 -5.304386602e+00 2.48 -5.411918826e+00 2.50 -5.502725009e+00 2.52 -5.579777076e+00 2.54 -5.642964103e+00 2.56 -5.693265421e+00 2.58 -5.734151800e+00 2.60 -5.788311104e+00 2.62 -5.822351265e+00 2.64 -5.828744213e+00 2.66 -5.826377135e+00 2.68 -5.815931888e+00 2.70 -5.798049573e+00 2.72 -5.773332716e+00 2.74 -5.742347333e+00 2.76 -5.705624899e+00 2.78 -5.663664212e+00 2.80 -5.616933169e+00 2.82 -5.565870444e+00 2.84 -5.510887095e+00 2.86 -5.452368072e+00 2.88 -5.390673668e+00 2.90 -5.326140875e+00 2.92 -5.259084690e+00 2.94 -5.189799342e+00 2.96 -5.118559459e+00 2.98 -5.045621176e+00 3.00 -4.971223184e+00 3.02 -4.896699752e+00 3.04 -4.835781167e+00 3.06 -4.792492576e+00 3.08 -4.713575522e+00 3.10 -4.633518746e+00 3.12 -4.553160033e+00 3.14 -4.472639862e+00 3.16 -4.392087955e+00 3.18 -4.311623927e+00 3.20 -4.231357889e+00 3.22 -4.151391028e+00 3.24 -4.071816152e+00 3.26 -3.992718203e+00 3.28 -3.914174748e+00 3.30 -3.836256435e+00 3.32 -3.759027433e+00 3.34 -3.682545841e+00 3.36 -3.606864078e+00 3.38 -3.532029246e+00 3.40 -3.458083481e+00 3.42 -3.385064278e+00 3.44 -3.313004798e+00 3.46 -3.241934161e+00 3.48 -3.171877719e+00 3.50 -3.102857315e+00 3.52 -3.034891526e+00 3.54 -2.967995893e+00 3.56 -2.902183137e+00 3.58 -2.837463363e+00 3.60 -2.773844251e+00 3.62 -2.711331234e+00 3.64 -2.649927671e+00 3.66 -2.589635004e+00 3.68 -2.530452908e+00 3.70 -2.472379432e+00 3.72 -2.415411129e+00 3.74 -2.359543183e+00 3.76 -2.304769521e+00 3.78 -2.251082925e+00 3.80 -2.198475133e+00 3.82 -2.146936934e+00 3.84 -2.096458258e+00 3.86 -2.047028259e+00 3.88 -1.998635392e+00 3.90 -1.951267490e+00 3.92 -1.904911828e+00 3.94 -1.859555189e+00 3.96 -1.815183921e+00 3.98 -1.771783996e+00 4.00 -1.729341057e+00 4.02 -1.687840469e+00 4.04 -1.647267362e+00 4.06 -1.607606673e+00 4.08 -1.568843185e+00 4.10 -1.530961559e+00 4.12 -1.493946372e+00 4.14 -1.457782142e+00 4.16 -1.422453360e+00 4.18 -1.387944515e+00 4.20 -1.354240115e+00 4.22 -1.321324712e+00 4.24 -1.289182922e+00 4.26 -1.257130997e+00 4.28 -1.211785254e+00 4.30 -1.117904240e+00 4.32 -9.696768118e-01 4.34 -9.117591953e-01 4.36 -8.903966123e-01 4.38 -8.695361880e-01 4.40 -8.491671655e-01 4.42 -8.292789253e-01 4.44 -8.098609911e-01 4.46 -7.909030340e-01 4.48 -7.723948768e-01 4.50 -7.543264975e-01 4.52 -7.366880319e-01 4.54 -7.194697765e-01 4.56 -7.026621904e-01 4.58 -6.862558966e-01 4.60 -6.702416832e-01 4.62 -6.546105048e-01 4.64 -6.393534820e-01 4.66 -6.244619026e-01 4.68 -6.099272208e-01 4.70 -5.957410570e-01 4.72 -5.818951974e-01 4.74 -5.683815929e-01 4.76 -5.551923583e-01 4.78 -5.423197710e-01 4.80 -5.297562698e-01 4.82 -5.174944531e-01 4.84 -5.055270776e-01 4.86 -4.938470562e-01 4.88 -4.824474564e-01 4.90 -4.713214983e-01 4.92 -4.596236087e-01 4.94 -4.366856038e-01 4.96 -3.729262954e-01 4.98 -2.179629119e-01 5.00 -2.047362540e-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