# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2021--Wen-M--Fe-H # implementation = 2021--Wen-M--Fe-H--LAMMPS--ipr1 # composition = FeH2 # 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 2022-05-24 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 3.403978504e+02 0.86 2.992975409e+02 0.88 2.620937561e+02 0.90 2.283748152e+02 0.92 1.977534718e+02 0.94 1.699115101e+02 0.96 1.445612841e+02 0.98 1.214498014e+02 1.00 1.003685514e+02 1.02 8.115162104e+01 1.04 6.521736090e+01 1.06 5.317035760e+01 1.08 4.394888901e+01 1.10 3.678410085e+01 1.12 3.111816489e+01 1.14 2.655034404e+01 1.16 2.278912239e+01 1.18 1.962555684e+01 1.20 1.692476171e+01 1.22 1.459711309e+01 1.24 1.257797591e+01 1.26 1.080847316e+01 1.28 9.222940486e+00 1.30 7.796896694e+00 1.32 6.520091742e+00 1.34 5.381826544e+00 1.36 4.369155635e+00 1.38 3.465099234e+00 1.40 2.650706436e+00 1.42 1.909475830e+00 1.44 1.234212434e+00 1.46 6.242696721e-01 1.48 8.005776269e-02 1.50 -4.008743494e-01 1.52 -8.229100702e-01 1.54 -1.190099164e+00 1.56 -1.506982330e+00 1.58 -1.778729011e+00 1.60 -2.010717886e+00 1.62 -2.207821736e+00 1.64 -2.374033899e+00 1.66 -2.512876130e+00 1.68 -2.626119917e+00 1.70 -2.714964670e+00 1.72 -2.780748028e+00 1.74 -2.824895266e+00 1.76 -2.849369945e+00 1.78 -2.856972742e+00 1.80 -2.850634887e+00 1.82 -2.832976551e+00 1.84 -2.805046592e+00 1.86 -2.767678298e+00 1.88 -2.722208476e+00 1.90 -2.670071085e+00 1.92 -2.612781229e+00 1.94 -2.551820129e+00 1.96 -2.488469860e+00 1.98 -2.423894761e+00 2.00 -2.359089169e+00 2.02 -2.294860144e+00 2.04 -2.231707169e+00 2.06 -2.169348712e+00 2.08 -2.107313216e+00 2.10 -2.045268492e+00 2.12 -1.983313831e+00 2.14 -1.921494018e+00 2.16 -1.859777451e+00 2.18 -1.798103644e+00 2.20 -1.736404455e+00 2.22 -1.674608793e+00 2.24 -1.612643949e+00 2.26 -1.550433865e+00 2.28 -1.487927543e+00 2.30 -1.425331578e+00 2.32 -1.362996085e+00 2.34 -1.301275488e+00 2.36 -1.240492154e+00 2.38 -1.180932623e+00 2.40 -1.122900246e+00 2.42 -1.066732755e+00 2.44 -1.012817764e+00 2.46 -9.616541395e-01 2.48 -9.136030247e-01 2.50 -8.688731312e-01 2.52 -8.289613265e-01 2.54 -7.933472190e-01 2.56 -7.609025089e-01 2.58 -7.305646893e-01 2.60 -7.017389072e-01 2.62 -6.743548152e-01 2.64 -6.483479924e-01 2.66 -6.236466036e-01 2.68 -6.001757446e-01 2.70 -5.778576384e-01 2.72 -5.566118228e-01 2.74 -5.363553297e-01 2.76 -5.170028565e-01 2.78 -4.984669300e-01 2.80 -4.806580615e-01 2.82 -4.634938417e-01 2.84 -4.469231891e-01 2.86 -4.309010591e-01 2.88 -4.153809438e-01 2.90 -4.003205222e-01 2.92 -3.856922767e-01 2.94 -3.714704448e-01 2.96 -3.576306843e-01 2.98 -3.441659262e-01 3.00 -3.310764435e-01 3.02 -3.183617792e-01 3.04 -3.060207832e-01 3.06 -2.940516851e-01 3.08 -2.824521612e-01 3.10 -2.712193981e-01 3.12 -2.603501508e-01 3.14 -2.498407981e-01 3.16 -2.396873936e-01 3.18 -2.298857134e-01 3.20 -2.204313003e-01 3.22 -2.113195054e-01 3.24 -2.025455268e-01 3.26 -1.941045300e-01 3.28 -1.859923700e-01 3.30 -1.782050920e-01 3.32 -1.707344157e-01 3.34 -1.635675053e-01 3.36 -1.566913364e-01 3.38 -1.500929396e-01 3.40 -1.437594238e-01 3.42 -1.376791663e-01 3.44 -1.318449816e-01 3.46 -1.262508233e-01 3.48 -1.208908083e-01 3.50 -1.157592369e-01 3.52 -1.108506126e-01 3.54 -1.061596623e-01 3.56 -1.016813566e-01 3.58 -9.741092982e-02 3.60 -9.334390143e-02 3.62 -8.947609703e-02 3.64 -8.580366959e-02 3.66 -8.232312100e-02 3.68 -7.903132319e-02 3.70 -7.592553749e-02 3.72 -7.300343184e-02 3.74 -7.026309384e-02 3.76 -6.770303684e-02 3.78 -6.532219568e-02 3.80 -6.311990621e-02 3.82 -6.109586113e-02 3.84 -5.925003179e-02 3.86 -5.758255192e-02 3.88 -5.609351677e-02 3.90 -5.478278962e-02 3.92 -5.364933935e-02 3.94 -5.269078184e-02 3.96 -5.190267654e-02 3.98 -5.127927979e-02 4.00 -5.081029402e-02 4.02 -5.048015474e-02 4.04 -5.026790611e-02 4.06 -5.014773299e-02 4.08 -5.009095724e-02 4.10 -5.007010476e-02 4.12 -5.006429115e-02 4.14 -5.006260233e-02 4.16 -5.006188202e-02 4.18 -5.006162163e-02 4.20 -5.006158612e-02 4.22 -5.006158612e-02 4.24 -5.006158612e-02 4.26 -5.006158612e-02 4.28 -5.006158612e-02 4.30 -5.006158612e-02 4.32 -5.006158612e-02 4.34 -5.006158612e-02 4.36 -5.006158612e-02 4.38 -5.006158612e-02 4.40 -5.006158612e-02 4.42 -5.006158612e-02 4.44 -5.006158612e-02 4.46 -5.006158612e-02 4.48 -5.006158612e-02 4.50 -5.006158612e-02 4.52 -5.006158612e-02 4.54 -5.006158612e-02 4.56 -5.006158612e-02 4.58 -5.006158612e-02 4.60 -5.006158612e-02 4.62 -5.006158612e-02 4.64 -5.006158612e-02 4.66 -5.006158612e-02 4.68 -5.006158612e-02 4.70 -5.006158612e-02 4.72 -5.006158612e-02 4.74 -5.006158612e-02 4.76 -5.006158612e-02 4.78 -5.006158612e-02 4.80 -5.006158612e-02 4.82 -5.006158612e-02 4.84 -5.006158612e-02 4.86 -5.006158612e-02 4.88 -5.006158612e-02 4.90 -5.006158612e-02 4.92 -5.006158612e-02 4.94 -5.006158612e-02 4.96 -5.006158612e-02 4.98 -5.006158612e-02 5.00 -5.006158612e-02 5.02 -5.006158612e-02 5.04 -5.006158612e-02 5.06 -5.006158612e-02 5.08 -5.006158612e-02 5.10 -5.006158612e-02 5.12 -5.006158612e-02 5.14 -5.006158612e-02 5.16 -5.006158612e-02 5.18 -5.006158612e-02 5.20 -5.006158612e-02 5.22 -5.006158612e-02 5.24 -5.006158612e-02 5.26 -5.006158612e-02 5.28 -5.006158612e-02 5.30 -5.006158612e-02 5.32 -5.006158612e-02 5.34 -5.006158612e-02 5.36 -5.006158612e-02 5.38 -5.006158612e-02 5.40 -5.006158612e-02 5.42 -5.006158612e-02 5.44 -5.006158612e-02 5.46 -5.006158612e-02 5.48 -5.006158612e-02 5.50 -5.006158612e-02 5.52 -5.006158612e-02 5.54 -5.006158612e-02 5.56 -5.006158612e-02 5.58 -5.006158612e-02 5.60 -5.006158612e-02 5.62 -5.006158612e-02 5.64 -5.006158612e-02 5.66 -5.006158612e-02 5.68 -5.006158612e-02 5.70 -5.006158612e-02 5.72 -5.006158612e-02 5.74 -5.006158612e-02 5.76 -5.006158612e-02 5.78 -5.006158612e-02 5.80 -5.006158612e-02 5.82 -5.006158612e-02 5.84 -5.006158612e-02 5.86 -5.006158612e-02 5.88 -5.006158612e-02 5.90 -5.006158612e-02 5.92 -5.006158612e-02 5.94 -5.006158612e-02 5.96 -5.006158612e-02 5.98 -5.006158612e-02 6.00 -5.006158612e-02