# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2026--Wu-Y-Yan-G-Yu-P-et-al--Hf-Nb-Zr-Ti-Ta # implementation = 2026--Wu-Y--Hf-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 2026-06-16 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 2.248069762e+02 1.12 2.085721305e+02 1.14 1.936057044e+02 1.16 1.797890174e+02 1.18 1.670127042e+02 1.20 1.551901481e+02 1.22 1.442522547e+02 1.24 1.341290805e+02 1.26 1.247485328e+02 1.28 1.160405754e+02 1.30 1.079418849e+02 1.32 1.004002313e+02 1.34 9.337615316e+01 1.36 8.683824994e+01 1.38 8.075630264e+01 1.40 7.509768126e+01 1.42 6.982848601e+01 1.44 6.491889618e+01 1.46 6.034436257e+01 1.48 5.608050292e+01 1.50 5.209926672e+01 1.52 4.837380378e+01 1.54 4.488556485e+01 1.56 4.162258029e+01 1.58 3.857504896e+01 1.60 3.573049310e+01 1.62 3.307312505e+01 1.64 3.058742149e+01 1.66 2.826104181e+01 1.68 2.608441435e+01 1.70 2.404946425e+01 1.72 2.214930870e+01 1.74 2.037707188e+01 1.76 1.872362971e+01 1.78 1.717770982e+01 1.80 1.572745973e+01 1.82 1.436305879e+01 1.84 1.307817035e+01 1.86 1.186894753e+01 1.88 1.073244369e+01 1.90 9.665258237e+00 1.92 8.663462500e+00 1.94 7.722619149e+00 1.96 6.838425035e+00 1.98 6.007350657e+00 2.00 5.226643816e+00 2.02 4.493852351e+00 2.04 3.806472922e+00 2.06 3.162021737e+00 2.08 2.558615490e+00 2.10 1.994945319e+00 2.12 1.469898668e+00 2.14 9.818205562e-01 2.16 5.282547654e-01 2.18 1.059997931e-01 2.20 -2.882188522e-01 2.22 -6.570479060e-01 2.24 -1.002151862e+00 2.26 -1.324281837e+00 2.28 -1.623900598e+00 2.30 -1.901377456e+00 2.32 -2.157646561e+00 2.34 -2.394322294e+00 2.36 -2.613588566e+00 2.38 -2.817901148e+00 2.40 -3.009461468e+00 2.42 -3.189956583e+00 2.44 -3.360440918e+00 2.46 -3.521406841e+00 2.48 -3.672928592e+00 2.50 -3.814830591e+00 2.52 -3.946356576e+00 2.54 -4.066018220e+00 2.56 -4.172970307e+00 2.58 -4.267691664e+00 2.60 -4.351012429e+00 2.62 -4.423913686e+00 2.64 -4.487569094e+00 2.66 -4.543105416e+00 2.68 -4.591511781e+00 2.70 -4.633553986e+00 2.72 -4.669757591e+00 2.74 -4.700440593e+00 2.76 -4.725992112e+00 2.78 -4.746330399e+00 2.80 -4.761454672e+00 2.82 -4.771434693e+00 2.84 -4.776405025e+00 2.86 -4.776546617e+00 2.88 -4.772058604e+00 2.90 -4.763127700e+00 2.92 -4.749905540e+00 2.94 -4.732502195e+00 2.96 -4.710997470e+00 2.98 -4.685466024e+00 3.00 -4.656006845e+00 3.02 -4.622774486e+00 3.04 -4.585982924e+00 3.06 -4.545862260e+00 3.08 -4.502786037e+00 3.10 -4.456987783e+00 3.12 -4.408735796e+00 3.14 -4.358303181e+00 3.16 -4.306003705e+00 3.18 -4.252214553e+00 3.20 -4.197362025e+00 3.22 -4.141867624e+00 3.24 -4.086076581e+00 3.26 -4.030201902e+00 3.28 -3.974305825e+00 3.30 -3.918321126e+00 3.32 -3.862098612e+00 3.34 -3.805451907e+00 3.36 -3.748264362e+00 3.38 -3.690449106e+00 3.40 -3.632037563e+00 3.42 -3.573169636e+00 3.44 -3.514074503e+00 3.46 -3.455027604e+00 3.48 -3.396294046e+00 3.50 -3.338075225e+00 3.52 -3.280474086e+00 3.54 -3.223486360e+00 3.56 -3.167015583e+00 3.58 -3.110902956e+00 3.60 -3.054963425e+00 3.62 -2.999021402e+00 3.64 -2.942943530e+00 3.66 -2.886666666e+00 3.68 -2.830218752e+00 3.70 -2.773728210e+00 3.72 -2.717416759e+00 3.74 -2.661572987e+00 3.76 -2.606509458e+00 3.78 -2.552512932e+00 3.80 -2.499800656e+00 3.82 -2.448493881e+00 3.84 -2.398612950e+00 3.86 -2.350090674e+00 3.88 -2.302800577e+00 3.90 -2.256582641e+00 3.92 -2.211274477e+00 3.94 -2.166734348e+00 3.96 -2.122859013e+00 3.98 -2.079594782e+00 4.00 -2.036940970e+00 4.02 -1.994950711e+00 4.04 -1.953641239e+00 4.06 -1.913239854e+00 4.08 -1.873777108e+00 4.10 -1.835331928e+00 4.12 -1.797951314e+00 4.14 -1.761646097e+00 4.16 -1.726393430e+00 4.18 -1.692143784e+00 4.20 -1.658829870e+00 4.22 -1.626375325e+00 4.24 -1.594701923e+00 4.26 -1.563734847e+00 4.28 -1.533406103e+00 4.30 -1.503656418e+00 4.32 -1.474436041e+00 4.34 -1.445704755e+00 4.36 -1.417431361e+00 4.38 -1.389592830e+00 4.40 -1.362173224e+00 4.42 -1.335162493e+00 4.44 -1.308555246e+00 4.46 -1.282349569e+00 4.48 -1.256545933e+00 4.50 -1.231146250e+00 4.52 -1.206153088e+00 4.54 -1.181569064e+00 4.56 -1.157396388e+00 4.58 -1.133636548e+00 4.60 -1.110290104e+00 4.62 -1.087356581e+00 4.64 -1.064834415e+00 4.66 -1.042720941e+00 4.68 -1.021012410e+00 4.70 -9.997040380e-01 4.72 -9.787502232e-01 4.74 -9.582310074e-01 4.76 -9.380899028e-01 4.78 -9.183182686e-01 4.80 -8.989063280e-01 4.82 -8.798431303e-01 4.84 -8.611164771e-01 4.86 -8.427128443e-01 4.88 -8.246172755e-01 4.90 -8.068132905e-01 4.92 -7.892827793e-01 4.94 -7.720059439e-01 4.96 -7.549612647e-01 4.98 -7.381255699e-01 5.00 -7.214742030e-01 5.02 -7.049813735e-01 5.04 -6.886207242e-01 5.06 -6.723661729e-01 5.08 -6.561931059e-01 5.10 -6.400798866e-01 5.12 -6.240097778e-01 5.14 -6.079730286e-01 5.16 -5.919691880e-01 5.18 -5.760090881e-01 5.20 -5.601164799e-01 5.22 -5.443285555e-01 5.24 -5.286953584e-01 5.26 -5.132775538e-01 5.28 -4.981428186e-01 5.30 -4.833610837e-01 5.32 -4.689991908e-01 5.34 -4.551159058e-01 5.36 -4.417577029e-01 5.38 -4.289562411e-01 5.40 -4.167273092e-01 5.42 -4.050715584e-01 5.44 -3.939762915e-01 5.46 -3.834181341e-01 5.48 -3.733659028e-01 5.50 -3.637834110e-01 5.52 -3.546318968e-01 5.54 -3.458719437e-01 5.56 -3.374649064e-01 5.58 -3.293738138e-01 5.60 -3.215639062e-01 5.62 -3.140028215e-01 5.64 -3.066605914e-01 5.66 -2.995094479e-01 5.68 -2.925235816e-01 5.70 -2.856788322e-01 5.72 -2.789524008e-01 5.74 -2.723225729e-01 5.76 -2.657685172e-01 5.78 -2.592701399e-01 5.80 -2.528080444e-01 5.82 -2.463635937e-01 5.84 -2.399191066e-01 5.86 -2.334581913e-01 5.88 -2.269662143e-01 5.90 -2.204309089e-01 5.92 -2.138431158e-01 5.94 -2.071975759e-01 5.96 -2.004937256e-01 5.98 -1.937364163e-01 6.00 -1.869364473e-01