# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2025--Nitol-M-S-Mishra-A-Xu-S-Fensin-S-J--Al-Ti-V # implementation = 2025--Nitol-M-S--Al-Ti-V--LAMMPS--ipr1 # composition = Ti2V # 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 2026-06-16 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 nan 0.92 nan 0.94 nan 0.96 nan 0.98 8.066013860e+04 1.00 6.466463134e+04 1.02 5.193472797e+04 1.04 4.178347515e+04 1.06 3.372615335e+04 1.08 2.717358146e+04 1.10 2.191079759e+04 1.12 1.758565571e+04 1.14 1.398587460e+04 1.16 1.106822690e+04 1.18 8.717768105e+03 1.20 6.843951018e+03 1.22 5.391472262e+03 1.24 4.265827405e+03 1.26 3.367381265e+03 1.28 2.630296759e+03 1.30 2.048395019e+03 1.32 1.595475684e+03 1.34 1.242656141e+03 1.36 9.619078851e+02 1.38 7.408546324e+02 1.40 5.714045382e+02 1.42 4.423610300e+02 1.44 3.443809296e+02 1.46 2.695668541e+02 1.48 2.119741315e+02 1.50 1.679872284e+02 1.52 1.347515191e+02 1.54 1.095802545e+02 1.56 9.068684656e+01 1.58 7.635152693e+01 1.60 6.511639064e+01 1.62 5.583213271e+01 1.64 4.769115237e+01 1.66 4.054738961e+01 1.68 3.457380599e+01 1.70 2.954379356e+01 1.72 2.531438716e+01 1.74 2.178571249e+01 1.76 1.884330737e+01 1.78 1.638107322e+01 1.80 1.430335272e+01 1.82 1.252249607e+01 1.84 1.095667409e+01 1.86 9.527658780e+00 1.88 8.184495654e+00 1.90 6.952918273e+00 1.92 5.816423631e+00 1.94 4.762320691e+00 1.96 3.786717494e+00 1.98 2.894021016e+00 2.00 2.077754535e+00 2.02 1.319066010e+00 2.04 6.110311381e-01 2.06 -5.072984286e-02 2.08 -6.683734712e-01 2.10 -1.242370776e+00 2.12 -1.772134219e+00 2.14 -2.256593388e+00 2.16 -2.694638594e+00 2.18 -3.086436450e+00 2.20 -3.437063970e+00 2.22 -3.749392481e+00 2.24 -4.027787002e+00 2.26 -4.277947674e+00 2.28 -4.502631984e+00 2.30 -4.704276884e+00 2.32 -4.885124405e+00 2.34 -5.047241005e+00 2.36 -5.192556135e+00 2.38 -5.322916895e+00 2.40 -5.440154641e+00 2.42 -5.546158002e+00 2.44 -5.642449949e+00 2.46 -5.729232718e+00 2.48 -5.807019721e+00 2.50 -5.876163657e+00 2.52 -5.936848576e+00 2.54 -5.989124028e+00 2.56 -6.032943493e+00 2.58 -6.068206910e+00 2.60 -6.094806683e+00 2.62 -6.112675944e+00 2.64 -6.121837006e+00 2.66 -6.122447062e+00 2.68 -6.114837341e+00 2.70 -6.099541439e+00 2.72 -6.077308496e+00 2.74 -6.049097604e+00 2.76 -6.016051349e+00 2.78 -5.979448802e+00 2.80 -5.940641337e+00 2.82 -5.900501410e+00 2.84 -5.859515452e+00 2.86 -5.818279967e+00 2.88 -5.777106299e+00 2.90 -5.735988478e+00 2.92 -5.694574030e+00 2.94 -5.652052404e+00 2.96 -5.607842049e+00 2.98 -5.561954155e+00 3.00 -5.514382115e+00 3.02 -5.465089120e+00 3.04 -5.414011311e+00 3.06 -5.361061918e+00 3.08 -5.306136343e+00 3.10 -5.249118147e+00 3.12 -5.189885834e+00 3.14 -5.128320368e+00 3.16 -5.064313289e+00 3.18 -4.997775358e+00 3.20 -4.928645631e+00 3.22 -4.856900924e+00 3.24 -4.782565629e+00 3.26 -4.705721906e+00 3.28 -4.626520290e+00 3.30 -4.545190791e+00 3.32 -4.462054571e+00 3.34 -4.377536262e+00 3.36 -4.292176886e+00 3.38 -4.206647144e+00 3.40 -4.121760465e+00 3.42 -4.038484513e+00 3.44 -3.957365920e+00 3.46 -3.876174501e+00 3.48 -3.794662436e+00 3.50 -3.712983536e+00 3.52 -3.631295835e+00 3.54 -3.549760731e+00 3.56 -3.468542056e+00 3.58 -3.387805101e+00 3.60 -3.307715608e+00 3.62 -3.228438727e+00 3.64 -3.150137963e+00 3.66 -3.072974111e+00 3.68 -2.997104205e+00 3.70 -2.922680476e+00 3.72 -2.849849345e+00 3.74 -2.778750452e+00 3.76 -2.709515733e+00 3.78 -2.642268564e+00 3.80 -2.577122966e+00 3.82 -2.514182894e+00 3.84 -2.453541606e+00 3.86 -2.395281129e+00 3.88 -2.339471815e+00 3.90 -2.286172008e+00 3.92 -2.235427802e+00 3.94 -2.187272919e+00 3.96 -2.141728676e+00 3.98 -2.098804069e+00 4.00 -2.058495952e+00 4.02 -2.020789313e+00 4.04 -1.985657645e+00 4.06 -1.953063399e+00 4.08 -1.922958522e+00 4.10 -1.895285059e+00 4.12 -1.869975823e+00 4.14 -1.846955122e+00 4.16 -1.826139520e+00 4.18 -1.807438651e+00 4.20 -1.790756042e+00 4.22 -1.775989974e+00 4.24 -1.763034337e+00 4.26 -1.751779498e+00 4.28 -1.742113164e+00 4.30 -1.733921232e+00 4.32 -1.727088626e+00 4.34 -1.721500110e+00 4.36 -1.717041083e+00 4.38 -1.713598341e+00 4.40 -1.711060812e+00 4.42 -1.709320259e+00 4.44 -1.708271952e+00 4.46 -1.707815303e+00 4.48 -1.707854475e+00 4.50 -1.708298953e+00 4.52 -1.709064084e+00 4.54 -1.710071593e+00 4.56 -1.711250057e+00 4.58 -1.712535367e+00 4.60 -1.713871153e+00 4.62 -1.715209191e+00 4.64 -1.716509786e+00 4.66 -1.717742136e+00 4.68 -1.718884680e+00 4.70 -1.719925433e+00 4.72 -1.720862302e+00 4.74 -1.721703397e+00 4.76 -1.722467324e+00 4.78 -1.723183464e+00 4.80 -1.723892228e+00 4.82 -1.724645276e+00 4.84 -1.725505673e+00 4.86 -1.726464329e+00 4.88 -1.727087201e+00 4.90 -1.727283572e+00 4.92 -1.727038143e+00 4.94 -1.726340066e+00 4.96 -1.725183056e+00 4.98 -1.723565491e+00 5.00 -1.721490486e+00 5.02 -1.718965954e+00 5.04 -1.716004637e+00 5.06 -1.712624103e+00 5.08 -1.708846715e+00 5.10 -1.704699542e+00 5.12 -1.700214238e+00 5.14 -1.695426853e+00 5.16 -1.690377593e+00 5.18 -1.685110502e+00 5.20 -1.679673085e+00 5.22 -1.674115844e+00 5.24 -1.668491739e+00 5.26 -1.662855564e+00 5.28 -1.657263249e+00 5.30 -1.651771067e+00 5.32 -1.646434772e+00 5.34 -1.641308664e+00 5.36 -1.636444578e+00 5.38 -1.631890832e+00 5.40 -1.627691107e+00 5.42 -1.623883311e+00 5.44 -1.620498407e+00 5.46 -1.617559234e+00 5.48 -1.615079321e+00 5.50 -1.613061709e+00 5.52 -1.611497766e+00 5.54 -1.610366000e+00 5.56 -1.609630826e+00 5.58 -1.609241269e+00 5.60 -1.609129511e+00 5.62 -1.609129511e+00 5.64 -1.609129511e+00 5.66 -1.609129511e+00 5.68 -1.609129511e+00 5.70 -1.609129511e+00 5.72 -1.609129511e+00 5.74 -1.609129511e+00 5.76 -1.609129511e+00 5.78 -1.609129511e+00 5.80 -1.609129511e+00 5.82 -1.609129511e+00 5.84 -1.609129511e+00 5.86 -1.609129511e+00 5.88 -1.609129511e+00 5.90 -1.609129511e+00 5.92 -1.609129511e+00 5.94 -1.609129511e+00 5.96 -1.609129511e+00 5.98 -1.609129511e+00 6.00 -1.609129511e+00