# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2014--Lee-B-M-Lee-B-J--Zr-H # implementation = 2014--Lee-B-M--Zr-H--LAMMPS--ipr1 # composition = H2Zr # 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 2022-05-24 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 4.842281937e+01 0.92 4.492570941e+01 0.94 4.162508667e+01 0.96 3.851216558e+01 0.98 3.557838862e+01 1.00 3.281542825e+01 1.02 3.021519045e+01 1.04 2.776981923e+01 1.06 2.547170132e+01 1.08 2.331347076e+01 1.10 2.128801289e+01 1.12 1.938846752e+01 1.14 1.760823105e+01 1.16 1.594095747e+01 1.18 1.438055818e+01 1.20 1.292120068e+01 1.22 1.155730612e+01 1.24 1.028354579e+01 1.26 9.094836725e+00 1.28 7.986336410e+00 1.30 6.953436842e+00 1.32 5.991757928e+00 1.34 5.097140420e+00 1.36 4.265638489e+00 1.38 3.493511979e+00 1.40 2.777218496e+00 1.42 2.113405399e+00 1.44 1.498901723e+00 1.46 9.307101667e-01 1.48 4.059991469e-01 1.50 -7.790503210e-02 1.52 -5.235258103e-01 1.54 -9.332438367e-01 1.56 -1.309304205e+00 1.58 -1.653823435e+00 1.60 -1.968796224e+00 1.62 -2.256101925e+00 1.64 -2.517510750e+00 1.66 -2.754689725e+00 1.68 -2.969208353e+00 1.70 -3.162544025e+00 1.72 -3.336087168e+00 1.74 -3.491146129e+00 1.76 -3.628951816e+00 1.78 -3.750662103e+00 1.80 -3.857365987e+00 1.82 -3.950087536e+00 1.84 -4.029789619e+00 1.86 -4.097377420e+00 1.88 -4.153701777e+00 1.90 -4.199562312e+00 1.92 -4.235710399e+00 1.94 -4.262851961e+00 1.96 -4.281650100e+00 1.98 -4.292727585e+00 2.00 -4.296669194e+00 2.02 -4.294023916e+00 2.04 -4.285307035e+00 2.06 -4.271002084e+00 2.08 -4.251562694e+00 2.10 -4.227414327e+00 2.12 -4.198955917e+00 2.14 -4.166561410e+00 2.16 -4.130581216e+00 2.18 -4.091343579e+00 2.20 -4.049155863e+00 2.22 -4.004305770e+00 2.24 -3.957062480e+00 2.26 -3.907677733e+00 2.28 -3.856386842e+00 2.30 -3.803409649e+00 2.32 -3.748951432e+00 2.34 -3.693203752e+00 2.36 -3.636345255e+00 2.38 -3.578542428e+00 2.40 -3.519950312e+00 2.42 -3.460713174e+00 2.44 -3.400965139e+00 2.46 -3.340830790e+00 2.48 -3.280425731e+00 2.50 -3.219857118e+00 2.52 -3.159224160e+00 2.54 -3.098618595e+00 2.56 -3.038125132e+00 2.58 -2.977821878e+00 2.60 -2.917780731e+00 2.62 -2.858067755e+00 2.64 -2.798743538e+00 2.66 -2.739863523e+00 2.68 -2.681478323e+00 2.70 -2.623634019e+00 2.72 -2.566372444e+00 2.74 -2.509731441e+00 2.76 -2.453745120e+00 2.78 -2.398444090e+00 2.80 -2.343855685e+00 2.82 -2.290004168e+00 2.84 -2.236910937e+00 2.86 -2.184594707e+00 2.88 -2.133071687e+00 2.90 -2.082355749e+00 2.92 -2.032458582e+00 2.94 -1.983389842e+00 2.96 -1.935157291e+00 2.98 -1.887766929e+00 3.00 -1.841223116e+00 3.02 -1.795528694e+00 3.04 -1.750685092e+00 3.06 -1.706692433e+00 3.08 -1.663549628e+00 3.10 -1.621254475e+00 3.12 -1.579803738e+00 3.14 -1.539193234e+00 3.16 -1.499417908e+00 3.18 -1.460471904e+00 3.20 -1.422348636e+00 3.22 -1.385040847e+00 3.24 -1.348540674e+00 3.26 -1.312839702e+00 3.28 -1.277929018e+00 3.30 -1.243799257e+00 3.32 -1.210440653e+00 3.34 -1.177843081e+00 3.36 -1.145996098e+00 3.38 -1.114888979e+00 3.40 -1.084510756e+00 3.42 -1.054850250e+00 3.44 -1.025896104e+00 3.46 -9.976368077e-01 3.48 -9.700607295e-01 3.50 -9.431561398e-01 3.52 -9.169112345e-01 3.54 -8.913141575e-01 3.56 -8.663530210e-01 3.58 -8.420159242e-01 3.60 -8.182909712e-01 3.62 -7.951662870e-01 3.64 -7.726300327e-01 3.66 -7.506704193e-01 3.68 -7.292757202e-01 3.70 -7.084342834e-01 3.72 -6.881345421e-01 3.74 -6.683650243e-01 3.76 -6.491143619e-01 3.78 -6.303712993e-01 3.80 -6.121247003e-01 3.82 -5.943635549e-01 3.84 -5.770769855e-01 3.86 -5.602542524e-01 3.88 -5.438847583e-01 3.90 -5.279580527e-01 3.92 -5.124638359e-01 3.94 -4.973919618e-01 3.96 -4.827324412e-01 3.98 -4.684754437e-01 4.00 -4.546113002e-01 4.02 -4.411305041e-01 4.04 -4.280237127e-01 4.06 -4.152817483e-01 4.08 -4.028955987e-01 4.10 -3.908564177e-01 4.12 -3.791555251e-01 4.14 -3.677844065e-01 4.16 -3.567347133e-01 4.18 -3.459982618e-01 4.20 -3.355670327e-01 4.22 -3.254331700e-01 4.24 -3.155889801e-01 4.26 -3.060269305e-01 4.28 -2.967396485e-01 4.30 -2.877199197e-01 4.32 -2.789606863e-01 4.34 -2.704550458e-01 4.36 -2.621962486e-01 4.38 -2.541776968e-01 4.40 -2.463929419e-01 4.42 -2.388356827e-01 4.44 -2.314997636e-01 4.46 -2.243791722e-01 4.48 -2.174680373e-01 4.50 -2.107606268e-01 4.52 -2.042513451e-01 4.54 -1.979347313e-01 4.56 -1.918054566e-01 4.58 -1.858583223e-01 4.60 -1.800882572e-01 4.62 -1.744903155e-01 4.64 -1.690596743e-01 4.66 -1.637916318e-01 4.68 -1.586816041e-01 4.70 -1.537251237e-01 4.72 -1.489178369e-01 4.74 -1.442555013e-01 4.76 -1.397339840e-01 4.78 -1.353492588e-01 4.80 -1.310974045e-01 4.82 -1.269746022e-01 4.84 -1.229771335e-01 4.86 -1.191013778e-01 4.88 -1.153438108e-01 4.90 -1.117010019e-01 4.92 -1.084737732e-01 4.94 -1.093132334e-01 4.96 -1.182586000e-01 4.98 -1.053819534e-01 5.00 -3.267377614e-22 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