# 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 = PbTa2 # 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 5.684505596e+02 1.16 5.283610314e+02 1.18 4.913358172e+02 1.20 4.571076099e+02 1.22 4.254296879e+02 1.24 3.960826248e+02 1.26 3.688768899e+02 1.28 3.436495133e+02 1.30 3.202557418e+02 1.32 2.985596433e+02 1.34 2.784283751e+02 1.36 2.597319433e+02 1.38 2.423465581e+02 1.40 2.261584440e+02 1.42 2.110659560e+02 1.44 1.969796274e+02 1.46 1.838209932e+02 1.48 1.715212291e+02 1.50 1.600200035e+02 1.52 1.492642275e+02 1.54 1.392063077e+02 1.56 1.298020704e+02 1.58 1.210090937e+02 1.60 1.127860206e+02 1.62 1.050928334e+02 1.64 9.789154291e+01 1.66 9.114678171e+01 1.68 8.482602167e+01 1.70 7.889944307e+01 1.72 7.333960453e+01 1.74 6.812122104e+01 1.76 6.322931748e+01 1.78 5.864598755e+01 1.80 5.434937604e+01 1.82 5.031912068e+01 1.84 4.653665440e+01 1.86 4.299104043e+01 1.88 3.966871906e+01 1.90 3.655512025e+01 1.92 3.363735293e+01 1.94 3.090421202e+01 1.96 2.834609434e+01 1.98 2.595476639e+01 2.00 2.372295793e+01 2.02 2.164384658e+01 2.04 1.971055895e+01 2.06 1.791582791e+01 2.08 1.625188400e+01 2.10 1.471056620e+01 2.12 1.328357225e+01 2.14 1.196273995e+01 2.16 1.074028305e+01 2.18 9.608941691e+00 2.20 8.562038074e+00 2.22 7.593460656e+00 2.24 6.697594989e+00 2.26 5.869226862e+00 2.28 5.103438309e+00 2.30 4.395516985e+00 2.32 3.740891857e+00 2.34 3.135121122e+00 2.36 2.573917194e+00 2.38 2.053213955e+00 2.40 1.569249965e+00 2.42 1.118834196e+00 2.44 6.991079105e-01 2.46 3.071441910e-01 2.48 -5.945938339e-02 2.50 -4.026446436e-01 2.52 -7.239865183e-01 2.54 -1.024786212e+00 2.56 -1.306097494e+00 2.58 -1.568395739e+00 2.60 -1.811998696e+00 2.62 -2.037349030e+00 2.64 -2.244984610e+00 2.66 -2.435503957e+00 2.68 -2.609546423e+00 2.70 -2.767771444e+00 2.72 -2.910842203e+00 2.74 -3.039412309e+00 2.76 -3.154115453e+00 2.78 -3.255558110e+00 2.80 -3.344315496e+00 2.82 -3.420930198e+00 2.84 -3.485913635e+00 2.86 -3.539749255e+00 2.88 -3.582896768e+00 2.90 -3.615796425e+00 2.92 -3.638872512e+00 2.94 -3.652535470e+00 2.96 -3.657182463e+00 2.98 -3.653196628e+00 3.00 -3.640945682e+00 3.02 -3.620780795e+00 3.04 -3.593036788e+00 3.06 -3.558034601e+00 3.08 -3.516086758e+00 3.10 -3.467506116e+00 3.12 -3.412616439e+00 3.14 -3.351771848e+00 3.16 -3.285363555e+00 3.18 -3.213840395e+00 3.20 -3.137719280e+00 3.22 -3.057592998e+00 3.24 -2.974132184e+00 3.26 -2.888080242e+00 3.28 -2.800240497e+00 3.30 -2.711455485e+00 3.32 -2.622579258e+00 3.34 -2.534444629e+00 3.36 -2.447828405e+00 3.38 -2.363418320e+00 3.40 -2.281785284e+00 3.42 -2.203364717e+00 3.44 -2.128446754e+00 3.46 -2.057200192e+00 3.48 -1.989667811e+00 3.50 -1.925693359e+00 3.52 -1.865027972e+00 3.54 -1.807356293e+00 3.56 -1.752318249e+00 3.58 -1.699529290e+00 3.60 -1.648595513e+00 3.62 -1.599104640e+00 3.64 -1.550650713e+00 3.66 -1.502862207e+00 3.68 -1.455412278e+00 3.70 -1.408027867e+00 3.72 -1.360497703e+00 3.74 -1.312678866e+00 3.76 -1.264501334e+00 3.78 -1.215969813e+00 3.80 -1.167162173e+00 3.82 -1.118224028e+00 3.84 -1.069359359e+00 3.86 -1.020817542e+00 3.88 -9.728776321e-01 3.90 -9.258311542e-01 3.92 -8.799648822e-01 3.94 -8.355450851e-01 3.96 -7.928045073e-01 3.98 -7.519329479e-01 4.00 -7.130718138e-01 4.02 -6.763125424e-01 4.04 -6.416983936e-01 4.06 -6.092288563e-01 4.08 -5.788658102e-01 4.10 -5.505386775e-01 4.12 -5.241597635e-01 4.14 -4.996184892e-01 4.16 -4.767965065e-01 4.18 -4.555706005e-01 4.20 -4.358169479e-01 4.22 -4.174143929e-01 4.24 -4.002468291e-01 4.26 -3.842048116e-01 4.28 -3.691865340e-01 4.30 -3.550983066e-01 4.32 -3.418546438e-01 4.34 -3.293780892e-01 4.36 -3.175988591e-01 4.38 -3.064543487e-01 4.40 -2.958885699e-01 4.42 -2.858515733e-01 4.44 -2.762987065e-01 4.46 -2.671895375e-01 4.48 -2.584894633e-01 4.50 -2.501676277e-01 4.52 -2.421963251e-01 4.54 -2.345507290e-01 4.56 -2.272086058e-01 4.58 -2.201500357e-01 4.60 -2.133571498e-01 4.62 -2.068138901e-01 4.64 -2.005057928e-01 4.66 -1.944197951e-01 4.68 -1.885440654e-01 4.70 -1.828678529e-01 4.72 -1.773813566e-01 4.74 -1.720756107e-01 4.76 -1.669423848e-01 4.78 -1.619740964e-01 4.80 -1.571626744e-01 4.82 -1.525039081e-01 4.84 -1.479904836e-01 4.86 -1.436167500e-01 4.88 -1.393774113e-01 4.90 -1.352674881e-01 4.92 -1.312822847e-01 4.94 -1.274173600e-01 4.96 -1.236685024e-01 4.98 -1.200317073e-01 5.00 -1.165031573e-01 5.02 -1.130792050e-01 5.04 -1.097563576e-01 5.06 -1.065312630e-01 5.08 -1.034006976e-01 5.10 -1.003615555e-01 5.12 -9.741083799e-02 5.14 -9.454564507e-02 5.16 -9.176316679e-02 5.18 -8.906067577e-02 5.20 -8.643552013e-02 5.22 -8.388511692e-02 5.24 -8.140694598e-02 5.26 -7.899854412e-02 5.28 -7.665749965e-02 5.30 -7.438144717e-02 5.32 -7.216806258e-02 5.34 -7.001505848e-02 5.36 -6.792017994e-02 5.38 -6.588119916e-02 5.40 -6.389591201e-02 5.42 -6.196213445e-02 5.44 -6.007769913e-02 5.46 -5.824045235e-02 5.48 -5.644825164e-02 5.50 -5.469896373e-02 5.52 -5.299046347e-02 5.54 -5.132063343e-02 5.56 -4.968736469e-02 5.58 -4.808855887e-02 5.60 -4.652213146e-02 5.62 -4.498601716e-02 5.64 -4.347817806e-02 5.66 -4.199661263e-02 5.68 -4.053936799e-02 5.70 -3.910455513e-02 5.72 -3.769036737e-02 5.74 -3.629510203e-02 5.76 -3.491718555e-02 5.78 -3.355520182e-02 5.80 -3.220792347e-02 5.82 -3.087434553e-02 5.84 -2.955372056e-02 5.86 -2.824559398e-02 5.88 -2.694983809e-02 5.90 -2.566668264e-02 5.92 -2.439673973e-02 5.94 -2.314100062e-02 5.96 -2.190076995e-02 5.98 -2.067787033e-02 6.00 -1.947452065e-02