# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2026--Wu-Y-Yan-G-Yu-P-et-al--Hf-Nb-Zr-Ti-Ta # implementation = 2026--Wu-Y--Hf-Nb-Zr-Ti-Ta--LAMMPS--ipr1 # composition = Hf2Ti # 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 nan 1.00 nan 1.02 nan 1.04 nan 1.06 nan 1.08 nan 1.10 2.861989587e+02 1.12 2.657357743e+02 1.14 2.468194999e+02 1.16 2.293132916e+02 1.18 2.131074302e+02 1.20 1.981069685e+02 1.22 1.842284799e+02 1.24 1.713762396e+02 1.26 1.594512916e+02 1.28 1.483797046e+02 1.30 1.381059013e+02 1.32 1.285706791e+02 1.34 1.197144959e+02 1.36 1.114852939e+02 1.38 1.038313508e+02 1.40 9.669780544e+01 1.42 9.003571429e+01 1.44 8.381081955e+01 1.46 7.800033367e+01 1.48 7.258186826e+01 1.50 6.752553846e+01 1.52 6.279781965e+01 1.54 5.837146977e+01 1.56 5.422967179e+01 1.58 5.035826970e+01 1.60 4.673813262e+01 1.62 4.334770486e+01 1.64 4.016711966e+01 1.66 3.718184571e+01 1.68 3.438235845e+01 1.70 3.176279353e+01 1.72 2.931775334e+01 1.74 2.703912962e+01 1.76 2.491541617e+01 1.78 2.293382405e+01 1.80 2.108108952e+01 1.82 1.934485719e+01 1.84 1.771584882e+01 1.86 1.618736259e+01 1.88 1.475381648e+01 1.90 1.340940380e+01 1.92 1.214765663e+01 1.94 1.096176969e+01 1.96 9.845695406e+00 1.98 8.794837774e+00 2.00 7.805593757e+00 2.02 6.874677250e+00 2.04 5.998549207e+00 2.06 5.173930025e+00 2.08 4.398196894e+00 2.10 3.669397110e+00 2.12 2.986005936e+00 2.14 2.346208645e+00 2.16 1.748035234e+00 2.18 1.189137503e+00 2.20 6.670880021e-01 2.22 1.795579666e-01 2.24 -2.754428889e-01 2.26 -6.996399086e-01 2.28 -1.094371961e+00 2.30 -1.460775515e+00 2.32 -1.800454401e+00 2.34 -2.115462122e+00 2.36 -2.407969642e+00 2.38 -2.680028583e+00 2.40 -2.933161207e+00 2.42 -3.168585847e+00 2.44 -3.387288545e+00 2.46 -3.590104857e+00 2.48 -3.777783279e+00 2.50 -3.951092978e+00 2.52 -4.110967608e+00 2.54 -4.257541865e+00 2.56 -4.389935469e+00 2.58 -4.510221289e+00 2.60 -4.620470207e+00 2.62 -4.721561571e+00 2.64 -4.814321236e+00 2.66 -4.898984831e+00 2.68 -4.975331773e+00 2.70 -5.042972600e+00 2.72 -5.101628667e+00 2.74 -5.151396932e+00 2.76 -5.193373492e+00 2.78 -5.227839775e+00 2.80 -5.255221079e+00 2.82 -5.276044321e+00 2.84 -5.290949488e+00 2.86 -5.300392793e+00 2.88 -5.304783337e+00 2.90 -5.304471985e+00 2.92 -5.299732849e+00 2.94 -5.290760996e+00 2.96 -5.277682584e+00 2.98 -5.260576572e+00 3.00 -5.239371293e+00 3.02 -5.214275916e+00 3.04 -5.185151349e+00 3.06 -5.151910236e+00 3.08 -5.114626477e+00 3.10 -5.073214824e+00 3.12 -5.027710926e+00 3.14 -4.978242312e+00 3.16 -4.925060318e+00 3.18 -4.868549354e+00 3.20 -4.809202770e+00 3.22 -4.747568802e+00 3.24 -4.684185452e+00 3.26 -4.619528323e+00 3.28 -4.553983907e+00 3.30 -4.487847048e+00 3.32 -4.421333333e+00 3.34 -4.354564234e+00 3.36 -4.287744289e+00 3.38 -4.220950161e+00 3.40 -4.154327458e+00 3.42 -4.088056717e+00 3.44 -4.022346680e+00 3.46 -3.957409945e+00 3.48 -3.893430243e+00 3.50 -3.830533730e+00 3.52 -3.768773835e+00 3.54 -3.708132322e+00 3.56 -3.648533483e+00 3.58 -3.589864899e+00 3.60 -3.531999194e+00 3.62 -3.474812759e+00 3.64 -3.418199671e+00 3.66 -3.362080092e+00 3.68 -3.306402056e+00 3.70 -3.251136558e+00 3.72 -3.196265188e+00 3.74 -3.141763873e+00 3.76 -3.087586649e+00 3.78 -3.033656676e+00 3.80 -2.979868054e+00 3.82 -2.926097471e+00 3.84 -2.872221646e+00 3.86 -2.818073678e+00 3.88 -2.763708088e+00 3.90 -2.709012961e+00 3.92 -2.654000750e+00 3.94 -2.598741238e+00 3.96 -2.543367599e+00 3.98 -2.488077235e+00 4.00 -2.433123871e+00 4.02 -2.378807094e+00 4.04 -2.325338591e+00 4.06 -2.273183219e+00 4.08 -2.222486671e+00 4.10 -2.173425656e+00 4.12 -2.126103323e+00 4.14 -2.080552080e+00 4.16 -2.036744679e+00 4.18 -1.994609572e+00 4.20 -1.954046644e+00 4.22 -1.914940584e+00 4.24 -1.877170537e+00 4.26 -1.840615916e+00 4.28 -1.805159141e+00 4.30 -1.770686496e+00 4.32 -1.737088457e+00 4.34 -1.704260762e+00 4.36 -1.672106738e+00 4.38 -1.640540710e+00 4.40 -1.609491574e+00 4.42 -1.578905386e+00 4.44 -1.548746064e+00 4.46 -1.518994003e+00 4.48 -1.489642932e+00 4.50 -1.460696006e+00 4.52 -1.432161957e+00 4.54 -1.404051876e+00 4.56 -1.376376872e+00 4.58 -1.349146618e+00 4.60 -1.322368608e+00 4.62 -1.296047933e+00 4.64 -1.270187352e+00 4.66 -1.244787528e+00 4.68 -1.219847344e+00 4.70 -1.195364278e+00 4.72 -1.171217183e+00 4.74 -1.147656740e+00 4.76 -1.124535764e+00 4.78 -1.101849000e+00 4.80 -1.079590632e+00 4.82 -1.057754405e+00 4.84 -1.036333720e+00 4.86 -1.015321698e+00 4.88 -9.947112273e-01 4.90 -9.744949954e-01 4.92 -9.546655011e-01 4.94 -9.352150605e-01 4.96 -9.161357989e-01 4.98 -8.974196359e-01 5.00 -8.790582583e-01 5.02 -8.610430891e-01 5.04 -8.433652427e-01 5.06 -8.260154784e-01 5.08 -8.089841386e-01 5.10 -7.922610862e-01 5.12 -7.758356265e-01 5.14 -7.596964301e-01 5.16 -7.438314386e-01 5.18 -7.282277772e-01 5.20 -7.128716515e-01 5.22 -6.977482579e-01 5.24 -6.828416853e-01 5.26 -6.681348443e-01 5.28 -6.536094012e-01 5.30 -6.392457626e-01 5.32 -6.250230920e-01 5.34 -6.109194089e-01 5.36 -5.969117660e-01 5.38 -5.829765488e-01 5.40 -5.690899148e-01 5.42 -5.552283940e-01 5.44 -5.413696934e-01 5.46 -5.274936642e-01 5.48 -5.135835066e-01 5.50 -4.996270548e-01 5.52 -4.856182275e-01 5.54 -4.715583406e-01 5.56 -4.574573599e-01 5.58 -4.433346574e-01 5.60 -4.292193486e-01 5.62 -4.151497889e-01 5.64 -4.011723494e-01 5.66 -3.873392784e-01 5.68 -3.737058822e-01 5.70 -3.603272268e-01 5.72 -3.472546217e-01 5.74 -3.345324303e-01 5.76 -3.221953138e-01 5.78 -3.102664510e-01 5.80 -2.987566415e-01 5.82 -2.876645666e-01 5.84 -2.769778240e-01 5.86 -2.666748205e-01 5.88 -2.567270762e-01 5.90 -2.471018733e-01 5.92 -2.377649560e-01 5.94 -2.286831277e-01 5.96 -2.198263826e-01 5.98 -2.111675660e-01 6.00 -2.026889693e-01