# 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 = NbTi2 # 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 3.315811885e+02 0.92 3.137398652e+02 0.94 2.967829814e+02 0.96 2.806686130e+02 0.98 2.653567629e+02 1.00 2.508092743e+02 1.02 2.369897484e+02 1.04 2.238634652e+02 1.06 2.113973078e+02 1.08 1.995596906e+02 1.10 1.883204901e+02 1.12 1.776509788e+02 1.14 1.675237625e+02 1.16 1.579127198e+02 1.18 1.487929443e+02 1.20 1.401406901e+02 1.22 1.319333188e+02 1.24 1.241492491e+02 1.26 1.167679093e+02 1.28 1.097696909e+02 1.30 1.031359049e+02 1.32 9.684873985e+01 1.34 9.089122194e+01 1.36 8.524717661e+01 1.38 7.990119200e+01 1.40 7.483858408e+01 1.42 7.004536328e+01 1.44 6.550820261e+01 1.46 6.121440724e+01 1.48 5.715188543e+01 1.50 5.330912072e+01 1.52 4.967514547e+01 1.54 4.623951552e+01 1.56 4.299228595e+01 1.58 3.992398806e+01 1.60 3.702560727e+01 1.62 3.428856206e+01 1.64 3.170468387e+01 1.66 2.926619794e+01 1.68 2.696570490e+01 1.70 2.479616337e+01 1.72 2.275087317e+01 1.74 2.082345945e+01 1.76 1.900785741e+01 1.78 1.729829782e+01 1.80 1.568929313e+01 1.82 1.417562427e+01 1.84 1.275232799e+01 1.86 1.141468482e+01 1.88 1.015820761e+01 1.90 8.978630495e+00 1.92 7.871898503e+00 1.94 6.834157510e+00 1.96 5.861744754e+00 1.98 4.951179732e+00 2.00 4.099155534e+00 2.02 3.302530585e+00 2.04 2.558320753e+00 2.06 1.863691832e+00 2.08 1.215952381e+00 2.10 6.125468698e-01 2.12 5.104917488e-02 2.14 -4.708436404e-01 2.16 -9.553172575e-01 2.18 -1.404445742e+00 2.20 -1.820196934e+00 2.22 -2.204437586e+00 2.24 -2.558938242e+00 2.26 -2.885377912e+00 2.28 -3.185348513e+00 2.30 -3.460359096e+00 2.32 -3.711839894e+00 2.34 -3.941146156e+00 2.36 -4.149561814e+00 2.38 -4.338302979e+00 2.40 -4.508521254e+00 2.42 -4.661306917e+00 2.44 -4.797691929e+00 2.46 -4.918652815e+00 2.48 -5.025113404e+00 2.50 -5.117947441e+00 2.52 -5.197981072e+00 2.54 -5.265995220e+00 2.56 -5.322727846e+00 2.58 -5.368876102e+00 2.60 -5.405098390e+00 2.62 -5.432016323e+00 2.64 -5.450216601e+00 2.66 -5.460252797e+00 2.68 -5.462647067e+00 2.70 -5.457891790e+00 2.72 -5.446451130e+00 2.74 -5.428762539e+00 2.76 -5.405238199e+00 2.78 -5.376266402e+00 2.80 -5.342212889e+00 2.82 -5.303422118e+00 2.84 -5.260234362e+00 2.86 -5.213038073e+00 2.88 -5.162211853e+00 2.90 -5.108105024e+00 2.92 -5.051039824e+00 2.94 -4.991313486e+00 2.96 -4.929200230e+00 2.98 -4.864953174e+00 3.00 -4.798806152e+00 3.02 -4.730975468e+00 3.04 -4.661661556e+00 3.06 -4.591050619e+00 3.08 -4.519316237e+00 3.10 -4.446620637e+00 3.12 -4.373116270e+00 3.14 -4.298947092e+00 3.16 -4.224249832e+00 3.18 -4.149155161e+00 3.20 -4.073788787e+00 3.22 -3.998272451e+00 3.24 -3.922724813e+00 3.26 -3.847262232e+00 3.28 -3.771999409e+00 3.30 -3.697049902e+00 3.32 -3.622526485e+00 3.34 -3.548541357e+00 3.36 -3.475206184e+00 3.38 -3.402631973e+00 3.40 -3.330928775e+00 3.42 -3.260205229e+00 3.44 -3.190567937e+00 3.46 -3.122120713e+00 3.48 -3.054963692e+00 3.50 -2.989192348e+00 3.52 -2.924896449e+00 3.54 -2.862158966e+00 3.56 -2.801055000e+00 3.58 -2.741650742e+00 3.60 -2.684002526e+00 3.62 -2.628155999e+00 3.64 -2.574145452e+00 3.66 -2.521993337e+00 3.68 -2.471709996e+00 3.70 -2.423293616e+00 3.72 -2.376730418e+00 3.74 -2.331995073e+00 3.76 -2.289051341e+00 3.78 -2.247852910e+00 3.80 -2.208344409e+00 3.82 -2.170462559e+00 3.84 -2.134137437e+00 3.86 -2.099293799e+00 3.88 -2.065852437e+00 3.90 -2.033731527e+00 3.92 -2.002847926e+00 3.94 -1.973118399e+00 3.96 -1.944460743e+00 3.98 -1.916794778e+00 4.00 -1.890043214e+00 4.02 -1.864132356e+00 4.04 -1.838992666e+00 4.06 -1.814559165e+00 4.08 -1.790771705e+00 4.10 -1.767575089e+00 4.12 -1.744919090e+00 4.14 -1.722758349e+00 4.16 -1.701052198e+00 4.18 -1.679764405e+00 4.20 -1.658862873e+00 4.22 -1.638319300e+00 4.24 -1.618108828e+00 4.26 -1.598252965e+00 4.28 -1.579986785e+00 4.30 -1.568355268e+00 4.32 -1.566776678e+00 4.34 -1.556099393e+00 4.36 -1.540612924e+00 4.38 -1.525155342e+00 4.40 -1.509725099e+00 4.42 -1.494320941e+00 4.44 -1.478941889e+00 4.46 -1.463587230e+00 4.48 -1.448256498e+00 4.50 -1.432949466e+00 4.52 -1.417666126e+00 4.54 -1.402406680e+00 4.56 -1.387171528e+00 4.58 -1.371961251e+00 4.60 -1.356776606e+00 4.62 -1.341618508e+00 4.64 -1.326488020e+00 4.66 -1.311386346e+00 4.68 -1.296314816e+00 4.70 -1.281274879e+00 4.72 -1.266268091e+00 4.74 -1.251296107e+00 4.76 -1.236360672e+00 4.78 -1.221463614e+00 4.80 -1.206606833e+00 4.82 -1.191792294e+00 4.84 -1.177022024e+00 4.86 -1.162298098e+00 4.88 -1.147622638e+00 4.90 -1.132997806e+00 4.92 -1.115536358e+00 4.94 -1.058510593e+00 4.96 -8.689575889e-01 4.98 -4.494867089e-01 5.00 -3.611939914e-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