# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2026--Starikov-S-Grigorev-P-Lee-S-H-et-al--W-Mo-Nb-Zr-Ti-Ta # implementation = 2026--Starikov-S--W-Mo-Nb-Zr-Ti-Ta--LAMMPS--ipr1 # composition = Ti2Zr # 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 2025-12-17 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 4.015632225e+02 0.98 3.649942239e+02 1.00 3.320528640e+02 1.02 3.023628866e+02 1.04 2.755193882e+02 1.06 2.511616880e+02 1.08 2.291120687e+02 1.10 2.090260231e+02 1.12 1.906354081e+02 1.14 1.737358445e+02 1.16 1.583323305e+02 1.18 1.442965853e+02 1.20 1.321244697e+02 1.22 1.212411602e+02 1.24 1.111647849e+02 1.26 1.018822968e+02 1.28 9.341577682e+01 1.30 8.578937047e+01 1.32 7.871193074e+01 1.34 7.220858717e+01 1.36 6.624445773e+01 1.38 6.081509036e+01 1.40 5.584808222e+01 1.42 5.128021828e+01 1.44 4.709602547e+01 1.46 4.331219835e+01 1.48 3.986976600e+01 1.50 3.668154596e+01 1.52 3.373412670e+01 1.54 3.105478586e+01 1.56 2.863998944e+01 1.58 2.648286076e+01 1.60 2.454761426e+01 1.62 2.276805161e+01 1.64 2.109508598e+01 1.66 1.952819963e+01 1.68 1.805512497e+01 1.70 1.664885357e+01 1.72 1.532137349e+01 1.74 1.409446206e+01 1.76 1.302559489e+01 1.78 1.206743293e+01 1.80 1.116034481e+01 1.82 1.027329692e+01 1.84 9.417375272e+00 1.86 8.608975535e+00 1.88 7.864610800e+00 1.90 7.112836810e+00 1.92 6.364951076e+00 1.94 5.723036330e+00 1.96 5.167638025e+00 1.98 4.685758227e+00 2.00 4.089058239e+00 2.02 3.446755676e+00 2.04 2.835448644e+00 2.06 2.222238353e+00 2.08 1.604195797e+00 2.10 1.006023506e+00 2.12 4.422152457e-01 2.14 -8.944563129e-02 2.16 -5.985839279e-01 2.18 -1.086909614e+00 2.20 -1.556164979e+00 2.22 -2.001053207e+00 2.24 -2.395088526e+00 2.26 -2.757145106e+00 2.28 -2.994906783e+00 2.30 -3.165115353e+00 2.32 -3.305489383e+00 2.34 -3.430113396e+00 2.36 -3.544838808e+00 2.38 -3.651359728e+00 2.40 -3.752900747e+00 2.42 -3.857404086e+00 2.44 -3.963569006e+00 2.46 -4.064314100e+00 2.48 -4.151140996e+00 2.50 -4.227354334e+00 2.52 -4.293377048e+00 2.54 -4.348091133e+00 2.56 -4.393274533e+00 2.58 -4.433246760e+00 2.60 -4.471904858e+00 2.62 -4.510777216e+00 2.64 -4.548267653e+00 2.66 -4.584192439e+00 2.68 -4.620396182e+00 2.70 -4.657825638e+00 2.72 -4.692504369e+00 2.74 -4.720243836e+00 2.76 -4.736863693e+00 2.78 -4.741138311e+00 2.80 -4.734304645e+00 2.82 -4.719528570e+00 2.84 -4.701958026e+00 2.86 -4.684547410e+00 2.88 -4.664064283e+00 2.90 -4.637469845e+00 2.92 -4.607881866e+00 2.94 -4.578506504e+00 2.96 -4.543302458e+00 2.98 -4.490169458e+00 3.00 -4.422165213e+00 3.02 -4.352719337e+00 3.04 -4.283076572e+00 3.06 -4.209758810e+00 3.08 -4.136421515e+00 3.10 -4.068497007e+00 3.12 -4.005934110e+00 3.14 -3.945625000e+00 3.16 -3.884823114e+00 3.18 -3.817706102e+00 3.20 -3.746420930e+00 3.22 -3.683303524e+00 3.24 -3.641072974e+00 3.26 -3.610515556e+00 3.28 -3.581921258e+00 3.30 -3.552511590e+00 3.32 -3.518230260e+00 3.34 -3.474032403e+00 3.36 -3.413772727e+00 3.38 -3.329040512e+00 3.40 -3.212747110e+00 3.42 -3.071869129e+00 3.44 -2.920912082e+00 3.46 -2.764993101e+00 3.48 -2.602385615e+00 3.50 -2.447530202e+00 3.52 -2.329233510e+00 3.54 -2.253183388e+00 3.56 -2.194556464e+00 3.58 -2.135264752e+00 3.60 -2.077261739e+00 3.62 -2.025236545e+00 3.64 -1.980756233e+00 3.66 -1.942406733e+00 3.68 -1.907884824e+00 3.70 -1.874973051e+00 3.72 -1.841591223e+00 3.74 -1.808001319e+00 3.76 -1.777903304e+00 3.78 -1.755121334e+00 3.80 -1.743200816e+00 3.82 -1.736450297e+00 3.84 -1.730632648e+00 3.86 -1.724443223e+00 3.88 -1.716601967e+00 3.90 -1.705886366e+00 3.92 -1.691086371e+00 3.94 -1.671571272e+00 3.96 -1.648019770e+00 3.98 -1.621316963e+00 4.00 -1.592554405e+00 4.02 -1.563107960e+00 4.04 -1.534399444e+00 4.06 -1.507813613e+00 4.08 -1.483895101e+00 4.10 -1.462358921e+00 4.12 -1.442680796e+00 4.14 -1.424155124e+00 4.16 -1.406078644e+00 4.18 -1.387740104e+00 4.20 -1.368452674e+00 4.22 -1.347897137e+00 4.24 -1.326076735e+00 4.26 -1.303074056e+00 4.28 -1.278975680e+00 4.30 -1.253869120e+00 4.32 -1.227834400e+00 4.34 -1.200951726e+00 4.36 -1.173411134e+00 4.38 -1.145521760e+00 4.40 -1.117708003e+00 4.42 -1.090519574e+00 4.44 -1.064619813e+00 4.46 -1.040608646e+00 4.48 -1.018474513e+00 4.50 -9.977769772e-01 4.52 -9.779495694e-01 4.54 -9.583388713e-01 4.56 -9.382158321e-01 4.58 -9.168734927e-01 4.60 -8.937339532e-01 4.62 -8.687015672e-01 4.64 -8.420396033e-01 4.66 -8.140537401e-01 4.68 -7.851234426e-01 4.70 -7.558285936e-01 4.72 -7.269535020e-01 4.74 -6.992115614e-01 4.76 -6.727192931e-01 4.78 -6.473887685e-01 4.80 -6.230973900e-01 4.82 -5.995399217e-01 4.84 -5.762931748e-01 4.86 -5.529167895e-01 4.88 -5.291099054e-01 4.90 -5.048811558e-01 4.92 -4.803273279e-01 4.94 -4.558501818e-01 4.96 -4.319645367e-01 4.98 -4.091900450e-01 5.00 -3.880445858e-01 5.02 -3.689291676e-01 5.04 -3.520767941e-01 5.06 -3.375389235e-01 5.08 -3.253327569e-01 5.10 -3.154771512e-01 5.12 -3.079928356e-01 5.14 -3.029114984e-01 5.16 -2.999825602e-01 5.18 -2.982753563e-01 5.20 -2.967785759e-01 5.22 -2.944744840e-01 5.24 -2.903424737e-01 5.26 -2.834007485e-01 5.28 -2.738081457e-01 5.30 -2.629204132e-01 5.32 -2.521370222e-01 5.34 -2.428588931e-01 5.36 -2.364861172e-01 5.38 -2.333386775e-01 5.40 -2.301960018e-01 5.42 -2.266388180e-01 5.44 -2.227047902e-01 5.46 -2.184414837e-01 5.48 -2.138965167e-01 5.50 -2.091175814e-01 5.52 -2.041525231e-01 5.54 -1.990447878e-01 5.56 -1.937864924e-01 5.58 -1.883369450e-01 5.60 -1.826525864e-01 5.62 -1.766940781e-01 5.64 -1.704279619e-01 5.66 -1.637888717e-01 5.68 -1.566767206e-01 5.70 -1.491646765e-01 5.72 -1.414724174e-01 5.74 -1.338115003e-01 5.76 -1.263348107e-01 5.78 -1.191053113e-01 5.80 -1.120910591e-01 5.82 -1.052082751e-01 5.84 -9.839884788e-02 5.86 -9.166341413e-02 5.88 -8.509393731e-02 5.90 -7.889031817e-02 5.92 -7.334926050e-02 5.94 -6.880144908e-02 5.96 -6.526731064e-02 5.98 -6.228529689e-02 6.00 -5.918106989e-02