# 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 = Ta2Zr # 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 6.064520352e+02 0.92 5.740081923e+02 0.94 5.431783444e+02 0.96 5.138857790e+02 0.98 4.860573098e+02 1.00 4.596231177e+02 1.02 4.345166006e+02 1.04 4.106742287e+02 1.06 3.880354062e+02 1.08 3.665423399e+02 1.10 3.461399125e+02 1.12 3.267755625e+02 1.14 3.083991689e+02 1.16 2.909629409e+02 1.18 2.744213125e+02 1.20 2.587308424e+02 1.22 2.438501174e+02 1.24 2.297396608e+02 1.26 2.163618441e+02 1.28 2.036808037e+02 1.30 1.916623602e+02 1.32 1.802739420e+02 1.34 1.694845121e+02 1.36 1.592644979e+02 1.38 1.495857245e+02 1.40 1.404213508e+02 1.42 1.317458082e+02 1.44 1.235347429e+02 1.46 1.157649595e+02 1.48 1.084143683e+02 1.50 1.014619340e+02 1.52 9.488762743e+01 1.54 8.867237923e+01 1.56 8.279803526e+01 1.58 7.724731446e+01 1.60 7.200376838e+01 1.62 6.705174257e+01 1.64 6.237633975e+01 1.66 5.796338455e+01 1.68 5.379938991e+01 1.70 4.987152503e+01 1.72 4.616758465e+01 1.74 4.267595982e+01 1.76 3.938560997e+01 1.78 3.628603621e+01 1.80 3.336725593e+01 1.82 3.061977842e+01 1.84 2.803458171e+01 1.86 2.560309047e+01 1.88 2.331715481e+01 1.90 2.116903015e+01 1.92 1.915135798e+01 1.94 1.725714749e+01 1.96 1.547975806e+01 1.98 1.381288252e+01 2.00 1.225053123e+01 2.02 1.078701685e+01 2.04 9.416939853e+00 2.06 8.135174636e+00 2.08 6.936856370e+00 2.10 5.817368370e+00 2.12 4.772330110e+00 2.14 3.797585770e+00 2.16 2.889193308e+00 2.18 2.043414068e+00 2.20 1.256702845e+00 2.22 5.256984261e-01 2.24 -1.527854141e-01 2.26 -7.817685210e-01 2.28 -1.364112546e+00 2.30 -1.902528741e+00 2.32 -2.399585414e+00 2.34 -2.857715001e+00 2.36 -3.279220818e+00 2.38 -3.666283499e+00 2.40 -4.020967116e+00 2.42 -4.345225013e+00 2.44 -4.640905369e+00 2.46 -4.909776729e+00 2.48 -5.154934482e+00 2.50 -5.379574365e+00 2.52 -5.577359001e+00 2.54 -5.754405373e+00 2.56 -5.912033174e+00 2.58 -6.051489071e+00 2.60 -6.173950448e+00 2.62 -6.280528967e+00 2.64 -6.372273954e+00 2.66 -6.450175631e+00 2.68 -6.515168170e+00 2.70 -6.568132619e+00 2.72 -6.609899671e+00 2.74 -6.641252301e+00 2.76 -6.662928273e+00 2.78 -6.675622526e+00 2.80 -6.679989433e+00 2.82 -6.676644961e+00 2.84 -6.666168711e+00 2.86 -6.649105862e+00 2.88 -6.625969023e+00 2.90 -6.597239977e+00 2.92 -6.563371355e+00 2.94 -6.524788213e+00 2.96 -6.481889536e+00 2.98 -6.435049656e+00 3.00 -6.384634179e+00 3.02 -6.330457976e+00 3.04 -6.265952928e+00 3.06 -6.189346706e+00 3.08 -6.128898626e+00 3.10 -6.066909831e+00 3.12 -6.003286518e+00 3.14 -5.938275531e+00 3.16 -5.872104048e+00 3.18 -5.804980841e+00 3.20 -5.737097475e+00 3.22 -5.668629441e+00 3.24 -5.599737215e+00 3.26 -5.530567264e+00 3.28 -5.461252991e+00 3.30 -5.391915622e+00 3.32 -5.322665048e+00 3.34 -5.253600612e+00 3.36 -5.184811849e+00 3.38 -5.116379186e+00 3.40 -5.048374597e+00 3.42 -4.980862219e+00 3.44 -4.913898930e+00 3.46 -4.847534893e+00 3.48 -4.781814066e+00 3.50 -4.716774678e+00 3.52 -4.652449680e+00 3.54 -4.588867160e+00 3.56 -4.526050741e+00 3.58 -4.464019945e+00 3.60 -4.402790539e+00 3.62 -4.342374855e+00 3.64 -4.282782090e+00 3.66 -4.224018587e+00 3.68 -4.166088096e+00 3.70 -4.108992018e+00 3.72 -4.052729628e+00 3.74 -3.997298294e+00 3.76 -3.942693663e+00 3.78 -3.888909851e+00 3.80 -3.835939608e+00 3.82 -3.783774476e+00 3.84 -3.732404935e+00 3.86 -3.681820534e+00 3.88 -3.632010019e+00 3.90 -3.582961442e+00 3.92 -3.534662272e+00 3.94 -3.487099489e+00 3.96 -3.440259672e+00 3.98 -3.394129083e+00 4.00 -3.348693739e+00 4.02 -3.303939483e+00 4.04 -3.259852042e+00 4.06 -3.216417088e+00 4.08 -3.173620285e+00 4.10 -3.131447339e+00 4.12 -3.089884037e+00 4.14 -3.048916284e+00 4.16 -3.008530138e+00 4.18 -2.968711840e+00 4.20 -2.929447837e+00 4.22 -2.890724809e+00 4.24 -2.852529686e+00 4.26 -2.814089291e+00 4.28 -2.760130172e+00 4.30 -2.649284549e+00 4.32 -2.469797145e+00 4.34 -2.397429286e+00 4.36 -2.370057543e+00 4.38 -2.342926438e+00 4.40 -2.316029380e+00 4.42 -2.289360095e+00 4.44 -2.262912621e+00 4.46 -2.236681310e+00 4.48 -2.210660814e+00 4.50 -2.184846086e+00 4.52 -2.159232370e+00 4.54 -2.133815195e+00 4.56 -2.108590368e+00 4.58 -2.083553966e+00 4.60 -2.058702326e+00 4.62 -2.034032043e+00 4.64 -2.009539954e+00 4.66 -1.985223133e+00 4.68 -1.961078884e+00 4.70 -1.937104728e+00 4.72 -1.913298399e+00 4.74 -1.889657832e+00 4.76 -1.866181153e+00 4.78 -1.842866674e+00 4.80 -1.819712883e+00 4.82 -1.796718434e+00 4.84 -1.773882140e+00 4.86 -1.751202963e+00 4.88 -1.728680008e+00 4.90 -1.706312514e+00 4.92 -1.679387985e+00 4.94 -1.588186503e+00 4.96 -1.284963511e+00 4.98 -6.365568284e-01 5.00 -5.933492196e-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