# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2004--Zhou-X-W-Johnson-R-A-Wadley-H-N-G--Cu-Ag-Au-Ni-Pd-Pt-Al-Pb-Fe-Mo-Ta-W-Mg-Co-Ti-Zr # implementation = 2004--Zhou-X-W--Cu-Ag-Au-Ni-Pd-Pt-Al-Pb-Fe-Mo-Ta-W-Mg-Co-Ti-Zr--LAMMPS--ipr1 # composition = PbTi2 # 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 2024-04-11 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 nan 1.12 nan 1.14 4.184331696e+02 1.16 3.885019018e+02 1.18 3.608790099e+02 1.20 3.353641606e+02 1.22 3.117755539e+02 1.24 2.899489824e+02 1.26 2.697374401e+02 1.28 2.510094791e+02 1.30 2.336466079e+02 1.32 2.175408637e+02 1.34 2.025925939e+02 1.36 1.887088811e+02 1.38 1.758037046e+02 1.40 1.637992172e+02 1.42 1.526261355e+02 1.44 1.422225513e+02 1.46 1.325320111e+02 1.48 1.235020925e+02 1.50 1.150839511e+02 1.52 1.072324045e+02 1.54 9.990598972e+01 1.56 9.306670674e+01 1.58 8.667950031e+01 1.60 8.071177144e+01 1.62 7.513324758e+01 1.64 6.991609701e+01 1.66 6.503507557e+01 1.68 6.046775257e+01 1.70 5.619338905e+01 1.72 5.219826799e+01 1.74 4.846866840e+01 1.76 4.498670992e+01 1.78 4.173531305e+01 1.80 3.869828713e+01 1.82 3.586053857e+01 1.84 3.320821713e+01 1.86 3.072872054e+01 1.88 2.841059262e+01 1.90 2.624336859e+01 1.92 2.421742181e+01 1.94 2.232383199e+01 1.96 2.055424816e+01 1.98 1.890076861e+01 2.00 1.735585314e+01 2.02 1.591228903e+01 2.04 1.456320489e+01 2.06 1.330212215e+01 2.08 1.212302864e+01 2.10 1.102044345e+01 2.12 9.989440089e+00 2.14 9.025601525e+00 2.16 8.124928392e+00 2.18 7.283732016e+00 2.20 6.498537728e+00 2.22 5.766018522e+00 2.24 5.082962336e+00 2.26 4.446275091e+00 2.28 3.853009034e+00 2.30 3.300397277e+00 2.32 2.785864855e+00 2.34 2.307022761e+00 2.36 1.861634682e+00 2.38 1.447589335e+00 2.40 1.062882860e+00 2.42 7.056135623e-01 2.44 3.739836057e-01 2.46 6.630306677e-02 2.48 -2.190075568e-01 2.50 -4.834390233e-01 2.52 -7.284820062e-01 2.54 -9.552766255e-01 2.56 -1.164844247e+00 2.58 -1.358143244e+00 2.60 -1.536070919e+00 2.62 -1.699469049e+00 2.64 -1.849135524e+00 2.66 -1.985826405e+00 2.68 -2.110137803e+00 2.70 -2.222487979e+00 2.72 -2.323326161e+00 2.74 -2.413138176e+00 2.76 -2.492435182e+00 2.78 -2.561743474e+00 2.80 -2.621597438e+00 2.82 -2.672532514e+00 2.84 -2.715082992e+00 2.86 -2.749780063e+00 2.88 -2.777150403e+00 2.90 -2.797713583e+00 2.92 -2.811977454e+00 2.94 -2.820431907e+00 2.96 -2.823542651e+00 2.98 -2.821747081e+00 3.00 -2.815453441e+00 3.02 -2.805042934e+00 3.04 -2.790873062e+00 3.06 -2.773281126e+00 3.08 -2.752585255e+00 3.10 -2.729085620e+00 3.12 -2.703063769e+00 3.14 -2.674787634e+00 3.16 -2.644506032e+00 3.18 -2.612454215e+00 3.20 -2.578852497e+00 3.22 -2.543904959e+00 3.24 -2.507797368e+00 3.26 -2.470726728e+00 3.28 -2.432836619e+00 3.30 -2.394213827e+00 3.32 -2.354932627e+00 3.34 -2.315056043e+00 3.36 -2.274638268e+00 3.38 -2.233727823e+00 3.40 -2.192370940e+00 3.42 -2.150616219e+00 3.44 -2.108515498e+00 3.46 -2.066122339e+00 3.48 -2.023501857e+00 3.50 -1.980736138e+00 3.52 -1.937924007e+00 3.54 -1.895178386e+00 3.56 -1.852620984e+00 3.58 -1.810374827e+00 3.60 -1.768555854e+00 3.62 -1.727265257e+00 3.64 -1.686584090e+00 3.66 -1.646571060e+00 3.68 -1.607263520e+00 3.70 -1.568680856e+00 3.72 -1.530829132e+00 3.74 -1.493705793e+00 3.76 -1.457303644e+00 3.78 -1.421613678e+00 3.80 -1.386626759e+00 3.82 -1.352334378e+00 3.84 -1.318728798e+00 3.86 -1.285802898e+00 3.88 -1.253549911e+00 3.90 -1.221963200e+00 3.92 -1.191036034e+00 3.94 -1.160761772e+00 3.96 -1.131133386e+00 3.98 -1.102143734e+00 4.00 -1.073785437e+00 4.02 -1.046050836e+00 4.04 -1.018931923e+00 4.06 -9.924202722e-01 4.08 -9.665069654e-01 4.10 -9.411808719e-01 4.12 -9.164355381e-01 4.14 -8.922582429e-01 4.16 -8.686376670e-01 4.18 -8.455618942e-01 4.20 -8.230184755e-01 4.22 -8.009945251e-01 4.24 -7.794768454e-01 4.26 -7.584520769e-01 4.28 -7.379068645e-01 4.30 -7.178280342e-01 4.32 -6.982027657e-01 4.34 -6.790187522e-01 4.36 -6.602643353e-01 4.38 -6.419286039e-01 4.40 -6.240014514e-01 4.42 -6.064735854e-01 4.44 -5.893364908e-01 4.46 -5.725823505e-01 4.48 -5.562039291e-01 4.50 -5.401944305e-01 4.52 -5.245473408e-01 4.54 -5.092562652e-01 4.56 -4.943147722e-01 4.58 -4.797162511e-01 4.60 -4.654537921e-01 4.62 -4.515200929e-01 4.64 -4.379073963e-01 4.66 -4.246074624e-01 4.68 -4.116115765e-01 4.70 -3.989105960e-01 4.72 -3.864950396e-01 4.74 -3.743552187e-01 4.76 -3.624814165e-01 4.78 -3.508641147e-01 4.80 -3.394932039e-01 4.82 -3.283627239e-01 4.84 -3.174643020e-01 4.86 -3.067923425e-01 4.88 -2.963431258e-01 4.90 -2.861151339e-01 4.92 -2.761092938e-01 4.94 -2.663290950e-01 4.96 -2.567805378e-01 4.98 -2.474718778e-01 5.00 -2.384131553e-01 5.02 -2.296155202e-01 5.04 -2.210903988e-01 5.06 -2.128485746e-01 5.08 -2.048992747e-01 5.10 -1.972493598e-01 5.12 -1.899027003e-01 5.14 -1.828597973e-01 5.16 -1.761176694e-01 5.18 -1.696699903e-01 5.20 -1.635074340e-01 5.22 -1.576181647e-01 5.24 -1.519884038e-01 5.26 -1.466030115e-01 5.28 -1.414460328e-01 5.30 -1.365011762e-01 5.32 -1.317522048e-01 5.34 -1.271832375e-01 5.36 -1.227789646e-01 5.38 -1.185247904e-01 5.40 -1.144069165e-01 5.42 -1.104123832e-01 5.44 -1.065290820e-01 5.46 -1.027457539e-01 5.48 -9.905198370e-02 5.50 -9.543819901e-02 5.52 -9.189568129e-02 5.54 -8.841659217e-02 5.56 -8.499401738e-02 5.58 -8.162202788e-02 5.60 -7.829575498e-02 5.62 -7.501147411e-02 5.64 -7.176668859e-02 5.66 -6.856020393e-02 5.68 -6.539217699e-02 5.70 -6.226413198e-02 5.72 -5.917892763e-02 5.74 -5.614066576e-02 5.76 -5.315453607e-02 5.78 -5.022659901e-02 5.80 -4.736351192e-02 5.82 -4.457221508e-02 5.84 -4.185960178e-02 5.86 -3.923219589e-02 5.88 -3.669586330e-02 5.90 -3.425557974e-02 5.92 -3.191506965e-02 5.94 -2.967663592e-02 5.96 -2.754215913e-02 5.98 -2.551253372e-02 6.00 -2.358763127e-02