# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2021--Huang-X-Liu-L-Duan-X-et-al--Hf-Nb-Ta-Ti-Zr # implementation = 2021--Huang-X--Hf-Nb-Ta-Ti-Zr--LAMMPS--ipr1 # composition = HfTa2 # 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 nan 0.86 nan 0.88 nan 0.90 1.215563885e+03 0.92 1.147227246e+03 0.94 1.082465913e+03 0.96 1.021102993e+03 0.98 9.629699417e+02 1.00 9.079061856e+02 1.02 8.557587602e+02 1.04 8.063819637e+02 1.06 7.596370259e+02 1.08 7.153917923e+02 1.10 6.735204210e+02 1.12 6.339030940e+02 1.14 5.964257408e+02 1.16 5.609797744e+02 1.18 5.274618386e+02 1.20 4.957735673e+02 1.22 4.658213535e+02 1.24 4.375161295e+02 1.26 4.107731566e+02 1.28 3.855118234e+02 1.30 3.616554545e+02 1.32 3.391311270e+02 1.34 3.178694947e+02 1.36 2.978046214e+02 1.38 2.788738210e+02 1.40 2.610175043e+02 1.42 2.441790341e+02 1.44 2.283045855e+02 1.46 2.133430131e+02 1.48 1.992457245e+02 1.50 1.859665585e+02 1.52 1.734616704e+02 1.54 1.616894212e+02 1.56 1.506102722e+02 1.58 1.401866849e+02 1.60 1.303830247e+02 1.62 1.211654699e+02 1.64 1.125019241e+02 1.66 1.043619328e+02 1.68 9.671660453e+01 1.70 8.953853451e+01 1.72 8.280173264e+01 1.74 7.648155465e+01 1.76 7.055463628e+01 1.78 6.499883063e+01 1.80 5.979314854e+01 1.82 5.491770153e+01 1.84 5.035364751e+01 1.86 4.608313920e+01 1.88 4.208927463e+01 1.90 3.835605028e+01 1.92 3.486831629e+01 1.94 3.161173374e+01 1.96 2.857273412e+01 1.98 2.573848037e+01 2.00 2.309683019e+01 2.02 2.063630106e+01 2.04 1.834603669e+01 2.06 1.621577528e+01 2.08 1.423581919e+01 2.10 1.239700606e+01 2.12 1.069068141e+01 2.14 9.108672456e+00 2.16 7.643263288e+00 2.18 6.287171204e+00 2.20 5.033524199e+00 2.22 3.875839546e+00 2.24 2.808003480e+00 2.26 1.824251796e+00 2.28 9.191514559e-01 2.30 8.758310844e-02 2.32 -6.752755818e-01 2.34 -1.373965715e+00 2.36 -2.012762186e+00 2.38 -2.595687974e+00 2.40 -3.126527682e+00 2.42 -3.608840430e+00 2.44 -4.045972095e+00 2.46 -4.441086766e+00 2.48 -4.798549560e+00 2.50 -5.122720521e+00 2.52 -5.408564636e+00 2.54 -5.663144503e+00 2.56 -5.888750730e+00 2.58 -6.087530614e+00 2.60 -6.261496191e+00 2.62 -6.412531859e+00 2.64 -6.542401614e+00 2.66 -6.652755912e+00 2.68 -6.745138158e+00 2.70 -6.820990875e+00 2.72 -6.881661533e+00 2.74 -6.928408071e+00 2.76 -6.962403825e+00 2.78 -6.984737999e+00 2.80 -6.996422040e+00 2.82 -6.998398159e+00 2.84 -6.991543556e+00 2.86 -6.976674307e+00 2.88 -6.954549054e+00 2.90 -6.925872471e+00 2.92 -6.891298568e+00 2.94 -6.851433793e+00 2.96 -6.806839975e+00 2.98 -6.758028545e+00 3.00 -6.705411320e+00 3.02 -6.649345193e+00 3.04 -6.590163906e+00 3.06 -6.528179480e+00 3.08 -6.463683456e+00 3.10 -6.396948058e+00 3.12 -6.328227305e+00 3.14 -6.257758055e+00 3.16 -6.185761006e+00 3.18 -6.112441628e+00 3.20 -6.037991063e+00 3.22 -5.962586963e+00 3.24 -5.886394288e+00 3.26 -5.809566066e+00 3.28 -5.732244102e+00 3.30 -5.654559660e+00 3.32 -5.576634094e+00 3.34 -5.498579462e+00 3.36 -5.420499088e+00 3.38 -5.342488109e+00 3.40 -5.264633980e+00 3.42 -5.187016957e+00 3.44 -5.109710556e+00 3.46 -5.032781972e+00 3.48 -4.956292497e+00 3.50 -4.880297891e+00 3.52 -4.804848751e+00 3.54 -4.729990845e+00 3.56 -4.655765436e+00 3.58 -4.582209584e+00 3.60 -4.509356427e+00 3.62 -4.437235455e+00 3.64 -4.365872756e+00 3.66 -4.295291259e+00 3.68 -4.225510951e+00 3.70 -4.156549096e+00 3.72 -4.088420423e+00 3.74 -4.021137319e+00 3.76 -3.954709998e+00 3.78 -3.889146670e+00 3.80 -3.824453690e+00 3.82 -3.760635704e+00 3.84 -3.697695784e+00 3.86 -3.635635556e+00 3.88 -3.574455316e+00 3.90 -3.514154144e+00 3.92 -3.454730005e+00 3.94 -3.396179849e+00 3.96 -3.338499699e+00 3.98 -3.281684739e+00 4.00 -3.225729391e+00 4.02 -3.170627389e+00 4.04 -3.116371850e+00 4.06 -3.062955334e+00 4.08 -3.010369908e+00 4.10 -2.958607199e+00 4.12 -2.907658446e+00 4.14 -2.857514550e+00 4.16 -2.808166114e+00 4.18 -2.759603488e+00 4.20 -2.711816804e+00 4.22 -2.664796016e+00 4.24 -2.618530926e+00 4.26 -2.572289105e+00 4.28 -2.511591818e+00 4.30 -2.397412423e+00 4.32 -2.219246171e+00 4.34 -2.142513050e+00 4.36 -2.108300284e+00 4.38 -2.074559916e+00 4.40 -2.041285964e+00 4.42 -2.008472457e+00 4.44 -1.976113449e+00 4.46 -1.944203026e+00 4.48 -1.912735310e+00 4.50 -1.881704470e+00 4.52 -1.851104725e+00 4.54 -1.820930349e+00 4.56 -1.791175675e+00 4.58 -1.761835103e+00 4.60 -1.732903096e+00 4.62 -1.704374189e+00 4.64 -1.676242989e+00 4.66 -1.648504176e+00 4.68 -1.621152505e+00 4.70 -1.594182809e+00 4.72 -1.567589995e+00 4.74 -1.541369052e+00 4.76 -1.515515045e+00 4.78 -1.490023115e+00 4.80 -1.464888485e+00 4.82 -1.440106453e+00 4.84 -1.415672395e+00 4.86 -1.391581761e+00 4.88 -1.367830080e+00 4.90 -1.344412952e+00 4.92 -1.318011531e+00 4.94 -1.246719357e+00 4.96 -1.024620205e+00 4.98 -5.363144703e-01 5.00 -3.156577387e-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