# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 1996--Farkas-D-Jones-C--Nb-Ti-Al # implementation = 1996--Farkas-D--Nb-Ti-Al--LAMMPS--ipr1 # composition = Al2NbTi # 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 2024-11-27 r L2_1--AlCu2Mn--h L2_1--AlCu2Mn--h 0.50 nan nan 0.52 nan nan 0.54 nan nan 0.56 nan nan 0.58 nan nan 0.60 nan nan 0.62 nan nan 0.64 nan nan 0.66 nan nan 0.68 nan nan 0.70 nan nan 0.72 nan nan 0.74 nan nan 0.76 nan nan 0.78 nan nan 0.80 nan nan 0.82 nan nan 0.84 nan nan 0.86 nan nan 0.88 nan nan 0.90 nan nan 0.92 nan nan 0.94 nan nan 0.96 nan nan 0.98 nan nan 1.00 nan nan 1.02 nan nan 1.04 nan nan 1.06 3.230480542e+05 3.230480542e+05 1.08 2.900386521e+05 2.900386521e+05 1.10 2.608369722e+05 2.608369722e+05 1.12 2.349342886e+05 2.349342886e+05 1.14 2.119019833e+05 2.119019833e+05 1.16 1.913814139e+05 1.913814139e+05 1.18 1.730607378e+05 1.730607378e+05 1.20 1.566739321e+05 1.566739321e+05 1.22 1.419809944e+05 1.419809944e+05 1.24 1.287801700e+05 1.287801700e+05 1.26 1.169019173e+05 1.169019173e+05 1.28 1.061952761e+05 1.061952761e+05 1.30 9.653190779e+04 9.653190779e+04 1.32 8.779926914e+04 8.779926914e+04 1.34 7.988677409e+04 7.988677409e+04 1.36 7.270031415e+04 7.270031415e+04 1.38 6.616300772e+04 6.616300772e+04 1.40 6.020753677e+04 6.020753677e+04 1.42 5.477175288e+04 5.477175288e+04 1.44 4.980514918e+04 4.980514918e+04 1.46 4.526010920e+04 4.526010920e+04 1.48 4.109643693e+04 4.109643693e+04 1.50 3.727819543e+04 3.727819543e+04 1.52 3.376965387e+04 3.376965387e+04 1.54 3.053837883e+04 3.053837883e+04 1.56 2.755920079e+04 2.755920079e+04 1.58 2.480964467e+04 2.480964467e+04 1.60 2.227016241e+04 2.227016241e+04 1.62 1.992160644e+04 1.992160644e+04 1.64 1.774823692e+04 1.774823692e+04 1.66 1.573281901e+04 1.573281901e+04 1.68 1.386509900e+04 1.386509900e+04 1.70 1.213389433e+04 1.213389433e+04 1.72 1.052751937e+04 1.052751937e+04 1.74 9.036059812e+03 9.036059812e+03 1.76 7.650826131e+03 7.650826131e+03 1.78 6.363935970e+03 6.363935970e+03 1.80 5.167426572e+03 5.167426572e+03 1.82 4.051314391e+03 4.051314391e+03 1.84 3.009089883e+03 3.009089883e+03 1.86 2.037933919e+03 2.037933919e+03 1.88 1.281893285e+03 1.281893285e+03 1.90 7.683109092e+02 7.683109092e+02 1.92 4.306304942e+02 4.306304942e+02 1.94 2.193873976e+02 2.193873976e+02 1.96 9.618584272e+01 9.618584272e+01 1.98 3.169325830e+01 3.169325830e+01 2.00 3.705830558e+00 3.705830558e+00 2.02 -4.387667047e+00 -4.387667047e+00 2.04 -4.811126812e+00 -4.811126812e+00 2.06 -4.509756452e+00 -4.509756452e+00 2.08 -4.268589069e+00 -4.268589069e+00 2.10 -4.080756411e+00 -4.080756411e+00 2.12 -3.937408931e+00 -3.937408931e+00 2.14 -3.832658840e+00 -3.832658840e+00 2.16 -3.761892710e+00 -3.761892710e+00 2.18 -3.718165370e+00 -3.718165370e+00 2.20 -3.696060692e+00 -3.696060692e+00 2.22 -3.692081761e+00 -3.692081761e+00 2.24 -3.706070285e+00 -3.706070285e+00 2.26 -3.742543924e+00 -3.742543924e+00 2.28 -3.852016839e+00 -3.852016839e+00 2.30 -3.949530834e+00 -3.949530834e+00 2.32 -4.057443418e+00 -4.057443418e+00 2.34 -4.172961634e+00 -4.172961634e+00 2.36 -4.293318532e+00 -4.293318532e+00 2.38 -4.416041633e+00 -4.416041633e+00 2.40 -4.539800298e+00 -4.539800298e+00 2.42 -4.662857142e+00 -4.662857142e+00 2.44 -4.783471592e+00 -4.783471592e+00 2.46 -4.900419442e+00 -4.900419442e+00 2.48 -5.053005881e+00 -5.053005881e+00 2.50 -4.684853441e+00 -4.684853441e+00 2.52 -4.788410318e+00 -4.788410318e+00 2.54 -4.884623737e+00 -4.884623737e+00 2.56 -4.974956109e+00 -4.974956109e+00 2.58 -5.059218091e+00 -5.059218091e+00 2.60 -5.137312955e+00 -5.137312955e+00 2.62 -5.209186101e+00 -5.209186101e+00 2.64 -5.274823439e+00 -5.274823439e+00 2.66 -5.334192710e+00 -5.334192710e+00 2.68 -5.387291943e+00 -5.387291943e+00 2.70 -5.434195319e+00 -5.434195319e+00 2.72 -5.475037299e+00 -5.475037299e+00 2.74 -5.510221726e+00 -5.510221726e+00 2.76 -5.541017112e+00 -5.541017112e+00 2.78 -5.565549696e+00 -5.565549696e+00 2.80 -5.583122960e+00 -5.583122960e+00 2.82 -5.593816354e+00 -5.593816354e+00 2.84 -5.597920354e+00 -5.597920354e+00 2.86 -5.595734821e+00 -5.595734821e+00 2.88 -5.587568374e+00 -5.587568374e+00 2.90 -5.573761160e+00 -5.573761160e+00 2.92 -5.555043460e+00 -5.555043460e+00 2.94 -5.548457696e+00 -5.548457696e+00 2.96 -5.527734056e+00 -5.527734056e+00 2.98 -5.502407880e+00 -5.502407880e+00 3.00 -5.472546830e+00 -5.472546830e+00 3.02 -5.438099965e+00 -5.438099965e+00 3.04 -5.398944729e+00 -5.398944729e+00 3.06 -5.355212532e+00 -5.355212532e+00 3.08 -5.308582648e+00 -5.308582648e+00 3.10 -5.259433848e+00 -5.259433848e+00 3.12 -5.207897192e+00 -5.207897192e+00 3.14 -5.154028710e+00 -5.154028710e+00 3.16 -5.097890708e+00 -5.097890708e+00 3.18 -5.039571660e+00 -5.039571660e+00 3.20 -4.979146683e+00 -4.979146683e+00 3.22 -4.916682766e+00 -4.916682766e+00 3.24 -4.852265365e+00 -4.852265365e+00 3.26 -4.785985598e+00 -4.785985598e+00 3.28 -4.717973652e+00 -4.717973652e+00 3.30 -4.648474477e+00 -4.648474477e+00 3.32 -4.577774214e+00 -4.577774214e+00 3.34 -4.506133772e+00 -4.506133772e+00 3.36 -4.433762954e+00 -4.433762954e+00 3.38 -4.360767430e+00 -4.360767430e+00 3.40 -4.287240127e+00 -4.287240127e+00 3.42 -4.213052173e+00 -4.213052173e+00 3.44 -4.137972416e+00 -4.137972416e+00 3.46 -4.062057091e+00 -4.062057091e+00 3.48 -3.985358126e+00 -3.985358126e+00 3.50 -3.908141509e+00 -3.908141509e+00 3.52 -3.831131921e+00 -3.831131921e+00 3.54 -3.754407020e+00 -3.754407020e+00 3.56 -3.677992967e+00 -3.677992967e+00 3.58 -3.601906596e+00 -3.601906596e+00 3.60 -3.526160807e+00 -3.526160807e+00 3.62 -3.450622746e+00 -3.450622746e+00 3.64 -3.375186494e+00 -3.375186494e+00 3.66 -3.298195228e+00 -3.298195228e+00 3.68 -3.218082551e+00 -3.218082551e+00 3.70 -3.135825818e+00 -3.135825818e+00 3.72 -3.052255642e+00 -3.052255642e+00 3.74 -2.967987145e+00 -2.967987145e+00 3.76 -2.883549489e+00 -2.883549489e+00 3.78 -2.799385089e+00 -2.799385089e+00 3.80 -2.715863788e+00 -2.715863788e+00 3.82 -2.633299211e+00 -2.633299211e+00 3.84 -2.551975417e+00 -2.551975417e+00 3.86 -2.472137693e+00 -2.472137693e+00 3.88 -2.393995194e+00 -2.393995194e+00 3.90 -2.317710581e+00 -2.317710581e+00 3.92 -2.242535476e+00 -2.242535476e+00 3.94 -2.168582940e+00 -2.168582940e+00 3.96 -2.096112633e+00 -2.096112633e+00 3.98 -2.025142090e+00 -2.025142090e+00 4.00 -1.955689388e+00 -1.955689388e+00 4.02 -1.887770334e+00 -1.887770334e+00 4.04 -1.821396417e+00 -1.821396417e+00 4.06 -1.756584795e+00 -1.756584795e+00 4.08 -1.693353559e+00 -1.693353559e+00 4.10 -1.631698921e+00 -1.631698921e+00 4.12 -1.571615388e+00 -1.571615388e+00 4.14 -1.513145496e+00 -1.513145496e+00 4.16 -1.456337577e+00 -1.456337577e+00 4.18 -1.401042690e+00 -1.401042690e+00 4.20 -1.347077055e+00 -1.347077055e+00 4.22 -1.294377963e+00 -1.294377963e+00 4.24 -1.243228435e+00 -1.243228435e+00 4.26 -1.194066236e+00 -1.194066236e+00 4.28 -1.147083206e+00 -1.147083206e+00 4.30 -1.101376663e+00 -1.101376663e+00 4.32 -1.055700168e+00 -1.055700168e+00 4.34 -1.009636568e+00 -1.009636568e+00 4.36 -9.643231580e-01 -9.643231580e-01 4.38 -9.224561276e-01 -9.224561276e-01 4.40 -8.860752079e-01 -8.860752079e-01 4.42 -8.557608104e-01 -8.557608104e-01 4.44 -8.297442921e-01 -8.297442921e-01 4.46 -8.016048405e-01 -8.016048405e-01 4.48 -7.683421455e-01 -7.683421455e-01 4.50 -7.258054528e-01 -7.258054528e-01 4.52 -6.725817632e-01 -6.725817632e-01 4.54 -6.132916247e-01 -6.132916247e-01 4.56 -5.521084919e-01 -5.521084919e-01 4.58 -4.917102880e-01 -4.917102880e-01 4.60 -4.363290847e-01 -4.363290847e-01 4.62 -3.888718552e-01 -3.888718552e-01 4.64 -3.493560942e-01 -3.493560942e-01 4.66 -3.171260992e-01 -3.171260992e-01 4.68 -2.915270089e-01 -2.915270089e-01 4.70 -2.717628154e-01 -2.717628154e-01 4.72 -2.570740852e-01 -2.570740852e-01 4.74 -2.458239621e-01 -2.458239621e-01 4.76 -9.059019369e-02 -9.059019369e-02 4.78 -8.340312815e-02 -8.340312815e-02 4.80 -7.656275572e-02 -7.656275572e-02 4.82 -7.028732932e-02 -7.028732932e-02 4.84 -6.447087870e-02 -6.447087870e-02 4.86 -5.902943444e-02 -5.902943444e-02 4.88 -5.418709305e-02 -5.418709305e-02 4.90 -5.012737497e-02 -5.012737497e-02 4.92 -4.673821711e-02 -4.673821711e-02 4.94 -4.391459714e-02 -4.391459714e-02 4.96 -4.156095339e-02 -4.156095339e-02 4.98 -3.957510192e-02 -3.957510192e-02 5.00 -3.785132907e-02 -3.785132907e-02 5.02 -3.630232874e-02 -3.630232874e-02 5.04 -3.485928511e-02 -3.485928511e-02 5.06 -3.347211302e-02 -3.347211302e-02 5.08 -4.252624419e-02 -4.252624419e-02 5.10 -4.384408107e-02 -4.384408107e-02 5.12 -4.486397003e-02 -4.486397003e-02 5.14 -4.558958777e-02 -4.558958777e-02 5.16 -4.603408526e-02 -4.603408526e-02 5.18 -4.622754459e-02 -4.622754459e-02 5.20 -4.620865957e-02 -4.620865957e-02 5.22 -4.601000072e-02 -4.601000072e-02 5.24 -4.566818245e-02 -4.566818245e-02 5.26 -4.522362379e-02 -4.522362379e-02 5.28 -4.468739280e-02 -4.468739280e-02 5.30 -4.394123556e-02 -4.394123556e-02 5.32 -4.300200349e-02 -4.300200349e-02 5.34 -4.191199434e-02 -4.191199434e-02 5.36 -4.071912381e-02 -4.071912381e-02 5.38 -3.947472043e-02 -3.947472043e-02 5.40 -3.820067550e-02 -3.820067550e-02 5.42 -3.689737387e-02 -3.689737387e-02 5.44 -3.556514615e-02 -3.556514615e-02 5.46 -3.420470766e-02 -3.420470766e-02 5.48 -3.281718867e-02 -3.281718867e-02 5.50 -3.139150322e-02 -3.139150322e-02 5.52 -2.991426389e-02 -2.991426389e-02 5.54 -2.839570377e-02 -2.839570377e-02 5.56 -2.684629040e-02 -2.684629040e-02 5.58 -2.527640033e-02 -2.527640033e-02 5.60 -2.369627014e-02 -2.369627014e-02 5.62 -2.211592443e-02 -2.211592443e-02 5.64 -2.054510130e-02 -2.054510130e-02 5.66 -1.899316368e-02 -1.899316368e-02 5.68 -1.746901587e-02 -1.746901587e-02 5.70 -1.598102012e-02 -1.598102012e-02 5.72 -1.453691927e-02 -1.453691927e-02 5.74 -1.314377049e-02 -1.314377049e-02 5.76 -1.180788885e-02 -1.180788885e-02 5.78 -1.053480747e-02 -1.053480747e-02 5.80 -9.329250103e-03 -9.329250103e-03 5.82 -8.195118239e-03 -8.195118239e-03 5.84 -7.135491963e-03 -7.135491963e-03 5.86 -6.152645071e-03 -6.152645071e-03 5.88 -5.248065938e-03 -5.248065938e-03 5.90 -4.422490596e-03 -4.422490596e-03 5.92 -3.675936772e-03 -3.675936772e-03 5.94 -3.007739248e-03 -3.007739248e-03 5.96 -2.416583956e-03 -2.416583956e-03 5.98 -1.900534697e-03 -1.900534697e-03 6.00 -1.457052235e-03 -1.457052235e-03