# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2022--Lee-J-S-Chun-Y-B-Ko-W-S--Pt-Ti # implementation = 2022--Lee-J-S--Pt-Ti--LAMMPS--ipr1 # composition = Pt2Ti # 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 2026-08-31 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 1.006871815e+03 0.86 9.385662543e+02 0.88 8.748509709e+02 0.90 8.154154899e+02 0.92 7.599705884e+02 0.94 7.082468205e+02 0.96 6.599931438e+02 0.98 6.149756453e+02 1.00 5.729763562e+02 1.02 5.337921493e+02 1.04 4.972337146e+02 1.06 4.631246072e+02 1.08 4.313003601e+02 1.10 4.016076610e+02 1.12 3.739035857e+02 1.14 3.480548846e+02 1.16 3.239373195e+02 1.18 3.014350469e+02 1.20 2.804400431e+02 1.22 2.608515696e+02 1.24 2.425756767e+02 1.26 2.255247393e+02 1.28 2.096170269e+02 1.30 1.947763020e+02 1.32 1.809314468e+02 1.34 1.680161151e+02 1.36 1.559684092e+02 1.38 1.447305776e+02 1.40 1.342487349e+02 1.42 1.244725996e+02 1.44 1.153552509e+02 1.46 1.068529016e+02 1.48 9.892468673e+01 1.50 9.153246664e+01 1.52 8.464064330e+01 1.54 7.821598947e+01 1.56 7.222748920e+01 1.58 6.664618937e+01 1.60 6.144506128e+01 1.62 5.659887159e+01 1.64 5.208406204e+01 1.66 4.787863739e+01 1.68 4.396206082e+01 1.70 4.031515653e+01 1.72 3.692001883e+01 1.74 3.375992742e+01 1.76 3.081926837e+01 1.78 2.808346044e+01 1.80 2.553888630e+01 1.82 2.317282848e+01 1.84 2.097340954e+01 1.86 1.892953625e+01 1.88 1.703084761e+01 1.90 1.526766626e+01 1.92 1.363095316e+01 1.94 1.211226533e+01 1.96 1.070371644e+01 1.98 9.397939920e+00 2.00 8.188054651e+00 2.02 7.067632895e+00 2.04 6.030670348e+00 2.06 5.071558207e+00 2.08 4.185057094e+00 2.10 3.366272692e+00 2.12 2.610633026e+00 2.14 1.913867233e+00 2.16 1.271985742e+00 2.18 6.812617684e-01 2.20 1.382140388e-01 2.22 -3.602923811e-01 2.24 -8.161632023e-01 2.26 -1.234096531e+00 2.28 -1.616925716e+00 2.30 -1.966332293e+00 2.32 -2.284628366e+00 2.34 -2.573973445e+00 2.36 -2.836384443e+00 2.38 -3.073745034e+00 2.40 -3.287814390e+00 2.42 -3.480235336e+00 2.44 -3.652541982e+00 2.46 -3.806166846e+00 2.48 -3.942447505e+00 2.50 -4.062632825e+00 2.52 -4.167888763e+00 2.54 -4.259303804e+00 2.56 -4.337894030e+00 2.58 -4.404607867e+00 2.60 -4.460330511e+00 2.62 -4.505888070e+00 2.64 -4.542051434e+00 2.66 -4.569539888e+00 2.68 -4.589024493e+00 2.70 -4.601131090e+00 2.72 -4.606372973e+00 2.74 -4.604858677e+00 2.76 -4.597527514e+00 2.78 -4.585540735e+00 2.80 -4.568735109e+00 2.82 -4.547521112e+00 2.84 -4.522281215e+00 2.86 -4.493371717e+00 2.88 -4.461124458e+00 2.90 -4.425848423e+00 2.92 -4.387831238e+00 2.94 -4.347340566e+00 2.96 -4.304625421e+00 2.98 -4.259917384e+00 3.00 -4.213431749e+00 3.02 -4.165368591e+00 3.04 -4.115913765e+00 3.06 -4.065239837e+00 3.08 -4.013506957e+00 3.10 -3.960863678e+00 3.12 -3.907447716e+00 3.14 -3.853386661e+00 3.16 -3.798798650e+00 3.18 -3.743792984e+00 3.20 -3.688470714e+00 3.22 -3.632925187e+00 3.24 -3.577242555e+00 3.26 -3.521502250e+00 3.28 -3.465777433e+00 3.30 -3.410135411e+00 3.32 -3.354638022e+00 3.34 -3.299342008e+00 3.36 -3.244299351e+00 3.38 -3.189557594e+00 3.40 -3.135160138e+00 3.42 -3.081146524e+00 3.44 -3.027552695e+00 3.46 -2.974411237e+00 3.48 -2.921751613e+00 3.50 -2.869600370e+00 3.52 -2.817981347e+00 3.54 -2.766915858e+00 3.56 -2.716422869e+00 3.58 -2.666519160e+00 3.60 -2.617219482e+00 3.62 -2.568536697e+00 3.64 -2.520481914e+00 3.66 -2.473064616e+00 3.68 -2.426292776e+00 3.70 -2.380172964e+00 3.72 -2.334710458e+00 3.74 -2.289909330e+00 3.76 -2.245772544e+00 3.78 -2.202302037e+00 3.80 -2.159498797e+00 3.82 -2.117338117e+00 3.84 -2.073655686e+00 3.86 -2.018595347e+00 3.88 -1.942463997e+00 3.90 -1.877548264e+00 3.92 -1.840907402e+00 3.94 -1.804858274e+00 3.96 -1.769398855e+00 3.98 -1.734526558e+00 4.00 -1.700238277e+00 4.02 -1.666530434e+00 4.04 -1.633399019e+00 4.06 -1.600839631e+00 4.08 -1.568847510e+00 4.10 -1.537417574e+00 4.12 -1.506544450e+00 4.14 -1.476222504e+00 4.16 -1.446445865e+00 4.18 -1.417208457e+00 4.20 -1.388504017e+00 4.22 -1.360326121e+00 4.24 -1.332668201e+00 4.26 -1.305523570e+00 4.28 -1.278885435e+00 4.30 -1.252746915e+00 4.32 -1.227101058e+00 4.34 -1.201940853e+00 4.36 -1.177259245e+00 4.38 -1.153049147e+00 4.40 -1.129303451e+00 4.42 -1.103983700e+00 4.44 -1.051224066e+00 4.46 -8.992346458e-01 4.48 -5.260546357e-01 4.50 -3.632016879e-22 4.52 0.000000000e+00 4.54 0.000000000e+00 4.56 0.000000000e+00 4.58 0.000000000e+00 4.60 0.000000000e+00 4.62 0.000000000e+00 4.64 0.000000000e+00 4.66 0.000000000e+00 4.68 0.000000000e+00 4.70 0.000000000e+00 4.72 0.000000000e+00 4.74 0.000000000e+00 4.76 0.000000000e+00 4.78 0.000000000e+00 4.80 0.000000000e+00 4.82 0.000000000e+00 4.84 0.000000000e+00 4.86 0.000000000e+00 4.88 0.000000000e+00 4.90 0.000000000e+00 4.92 0.000000000e+00 4.94 0.000000000e+00 4.96 0.000000000e+00 4.98 0.000000000e+00 5.00 0.000000000e+00 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