# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2021--Huang-X-Liu-L-Duan-X-et-al--Hf-Nb-Ta-Ti-Zr # implementation = 2021--Huang-X--Hf-Nb-Ta-Ti-Zr--LAMMPS--ipr1 # composition = HfTi2 # 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 2.170493842e+01 0.92 2.200517474e+01 0.94 2.220816016e+01 0.96 2.232168414e+01 0.98 2.235307935e+01 1.00 2.230924464e+01 1.02 2.219666692e+01 1.04 2.202144203e+01 1.06 2.178929471e+01 1.08 2.150559757e+01 1.10 2.117538925e+01 1.12 2.080339173e+01 1.14 2.039402675e+01 1.16 1.995143163e+01 1.18 1.947947417e+01 1.20 1.898176696e+01 1.22 1.846168099e+01 1.24 1.792235861e+01 1.26 1.736672586e+01 1.28 1.679750426e+01 1.30 1.621722198e+01 1.32 1.562822449e+01 1.34 1.503268472e+01 1.36 1.443261271e+01 1.38 1.382986478e+01 1.40 1.322615229e+01 1.42 1.262304989e+01 1.44 1.202200348e+01 1.46 1.142433768e+01 1.48 1.083126295e+01 1.50 1.024388237e+01 1.52 9.663198109e+00 1.54 9.090117473e+00 1.56 8.525458763e+00 1.58 7.969956737e+00 1.60 7.424267860e+00 1.62 6.888975240e+00 1.64 6.364593323e+00 1.66 5.851572360e+00 1.68 5.350302606e+00 1.70 4.861118321e+00 1.72 4.384301558e+00 1.74 3.920085734e+00 1.76 3.468659026e+00 1.78 3.030167575e+00 1.80 2.604718504e+00 1.82 2.192382796e+00 1.84 1.793197994e+00 1.86 1.407170747e+00 1.88 1.034279235e+00 1.90 6.744754279e-01 1.92 3.276872392e-01 1.94 -6.179454591e-03 1.96 -3.272389521e-01 1.98 -6.356241232e-01 2.00 -9.314845383e-01 2.02 -1.214984788e+00 2.04 -1.486302994e+00 2.06 -1.745629421e+00 2.08 -1.993165171e+00 2.10 -2.229120955e+00 2.12 -2.453715952e+00 2.14 -2.667176729e+00 2.16 -2.869736239e+00 2.18 -3.061632883e+00 2.20 -3.243109634e+00 2.22 -3.414413218e+00 2.24 -3.575793354e+00 2.26 -3.727502047e+00 2.28 -3.869792929e+00 2.30 -4.002920651e+00 2.32 -4.127140314e+00 2.34 -4.242706951e+00 2.36 -4.349875038e+00 2.38 -4.448898057e+00 2.40 -4.540028078e+00 2.42 -4.623515393e+00 2.44 -4.699608162e+00 2.46 -4.768552110e+00 2.48 -4.830590234e+00 2.50 -4.885962545e+00 2.52 -4.934905839e+00 2.54 -4.977653481e+00 2.56 -5.014435220e+00 2.58 -5.045477018e+00 2.60 -5.071000908e+00 2.62 -5.091224855e+00 2.64 -5.106362654e+00 2.66 -5.116623822e+00 2.68 -5.122213525e+00 2.70 -5.123332503e+00 2.72 -5.120177020e+00 2.74 -5.112938819e+00 2.76 -5.101804617e+00 2.78 -5.086949324e+00 2.80 -5.068538580e+00 2.82 -5.046734908e+00 2.84 -5.021697757e+00 2.86 -4.993583395e+00 2.88 -4.962544819e+00 2.90 -4.928731666e+00 2.92 -4.892290151e+00 2.94 -4.853373774e+00 2.96 -4.812167362e+00 2.98 -4.768854239e+00 3.00 -4.723608092e+00 3.02 -4.676593423e+00 3.04 -4.627965977e+00 3.06 -4.577873156e+00 3.08 -4.526454407e+00 3.10 -4.473841597e+00 3.12 -4.420159374e+00 3.14 -4.365525507e+00 3.16 -4.310051213e+00 3.18 -4.253841466e+00 3.20 -4.196995301e+00 3.22 -4.139606097e+00 3.24 -4.081761843e+00 3.26 -4.023545407e+00 3.28 -3.965034779e+00 3.30 -3.906303306e+00 3.32 -3.847419923e+00 3.34 -3.788449367e+00 3.36 -3.729452380e+00 3.38 -3.670485911e+00 3.40 -3.611603300e+00 3.42 -3.552854459e+00 3.44 -3.494286043e+00 3.46 -3.435941611e+00 3.48 -3.377861785e+00 3.50 -3.320084396e+00 3.52 -3.262644629e+00 3.54 -3.205575152e+00 3.56 -3.148906252e+00 3.58 -3.092665955e+00 3.60 -3.036880139e+00 3.62 -2.981572656e+00 3.64 -2.926765426e+00 3.66 -2.872478550e+00 3.68 -2.818730399e+00 3.70 -2.765537709e+00 3.72 -2.712915671e+00 3.74 -2.660878011e+00 3.76 -2.609437073e+00 3.78 -2.558603890e+00 3.80 -2.508388264e+00 3.82 -2.458798830e+00 3.84 -2.409843120e+00 3.86 -2.361527630e+00 3.88 -2.313857878e+00 3.90 -2.266838458e+00 3.92 -2.220473097e+00 3.94 -2.174764705e+00 3.96 -2.129715423e+00 3.98 -2.085326671e+00 4.00 -2.041599190e+00 4.02 -1.998533087e+00 4.04 -1.956127871e+00 4.06 -1.914382493e+00 4.08 -1.873295382e+00 4.10 -1.832864477e+00 4.12 -1.793087264e+00 4.14 -1.753960801e+00 4.16 -1.715481751e+00 4.18 -1.677646409e+00 4.20 -1.640450727e+00 4.22 -1.603890341e+00 4.24 -1.567960592e+00 4.26 -1.532076660e+00 4.28 -1.484429174e+00 4.30 -1.391030815e+00 4.32 -1.243307114e+00 4.34 -1.184493198e+00 4.36 -1.157960469e+00 4.38 -1.131861403e+00 4.40 -1.106192597e+00 4.42 -1.080950494e+00 4.44 -1.056131398e+00 4.46 -1.031731484e+00 4.48 -1.007746809e+00 4.50 -9.841733236e-01 4.52 -9.610068799e-01 4.54 -9.382432428e-01 4.56 -9.158780977e-01 4.58 -8.939070596e-01 4.60 -8.723256807e-01 4.62 -8.511294581e-01 4.64 -8.303138412e-01 4.66 -8.098742384e-01 4.68 -7.898060235e-01 4.70 -7.701045419e-01 4.72 -7.507651166e-01 4.74 -7.317830534e-01 4.76 -7.131536463e-01 4.78 -6.948721826e-01 4.80 -6.769339471e-01 4.82 -6.593342271e-01 4.84 -6.420683164e-01 4.86 -6.251315191e-01 4.88 -6.085191535e-01 4.90 -5.922265558e-01 4.92 -5.751083062e-01 4.94 -5.428728082e-01 4.96 -4.575954832e-01 4.98 -2.611584283e-01 5.00 -3.436953512e-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