# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2008--Kim-Y-M-Lee-B-J--Cu-Zr # implementation = 2008--Kim-Y-M--Cu-Zr--LAMMPS--ipr1 # composition = CuZr2 # 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 2.614867080e+02 0.92 2.487569976e+02 0.94 2.365662651e+02 0.96 2.248947135e+02 0.98 2.137231085e+02 1.00 2.030327743e+02 1.02 1.928055878e+02 1.04 1.830239720e+02 1.06 1.736708891e+02 1.08 1.647298321e+02 1.10 1.561848161e+02 1.12 1.480203696e+02 1.14 1.402215247e+02 1.16 1.327738069e+02 1.18 1.256632251e+02 1.20 1.188762609e+02 1.22 1.123998580e+02 1.24 1.062214112e+02 1.26 1.003287552e+02 1.28 9.471015394e+01 1.30 8.935428900e+01 1.32 8.425024878e+01 1.34 7.938751724e+01 1.36 7.475596294e+01 1.38 7.034582799e+01 1.40 6.614771718e+01 1.42 6.215258725e+01 1.44 5.835173624e+01 1.46 5.473679298e+01 1.48 5.129970681e+01 1.50 4.803273742e+01 1.52 4.492844484e+01 1.54 4.197967974e+01 1.56 3.917957375e+01 1.58 3.652153019e+01 1.60 3.399921480e+01 1.62 3.160654685e+01 1.64 2.933769035e+01 1.66 2.718704555e+01 1.68 2.514924060e+01 1.70 2.321912347e+01 1.72 2.139175406e+01 1.74 1.966239655e+01 1.76 1.802651193e+01 1.78 1.647975078e+01 1.80 1.501794626e+01 1.82 1.363710726e+01 1.84 1.233341181e+01 1.86 1.110320069e+01 1.88 9.942971200e+00 1.90 8.849371179e+00 1.92 7.819193165e+00 1.94 6.849368781e+00 1.96 5.936963299e+00 1.98 5.079170379e+00 2.00 4.273306983e+00 2.02 3.516808480e+00 2.04 2.807223896e+00 2.06 2.142211348e+00 2.08 1.519533633e+00 2.10 9.370539669e-01 2.12 3.927318851e-01 2.14 -1.153807102e-01 2.16 -5.891433680e-01 2.18 -1.030330752e+00 2.20 -1.440636179e+00 2.22 -1.821675029e+00 2.24 -2.174988008e+00 2.26 -2.502044312e+00 2.28 -2.804244656e+00 2.30 -3.082924187e+00 2.32 -3.339355294e+00 2.34 -3.574750300e+00 2.36 -3.790264053e+00 2.38 -3.986996416e+00 2.40 -4.165994655e+00 2.42 -4.328255739e+00 2.44 -4.474728544e+00 2.46 -4.606315964e+00 2.48 -4.723876951e+00 2.50 -4.828228454e+00 2.52 -4.920147298e+00 2.54 -5.000371970e+00 2.56 -5.069604341e+00 2.58 -5.128511318e+00 2.60 -5.177726418e+00 2.62 -5.217851289e+00 2.64 -5.249457157e+00 2.66 -5.273086218e+00 2.68 -5.289252970e+00 2.70 -5.298445487e+00 2.72 -5.301126646e+00 2.74 -5.297735286e+00 2.76 -5.288687336e+00 2.78 -5.274376883e+00 2.80 -5.255177196e+00 2.82 -5.231441707e+00 2.84 -5.203504949e+00 2.86 -5.171683454e+00 2.88 -5.136276607e+00 2.90 -5.097567470e+00 2.92 -5.055823562e+00 2.94 -5.011297612e+00 2.96 -4.964228271e+00 2.98 -4.914840798e+00 3.00 -4.863347711e+00 3.02 -4.809949413e+00 3.04 -4.754834789e+00 3.06 -4.698181770e+00 3.08 -4.640157881e+00 3.10 -4.580920754e+00 3.12 -4.520618630e+00 3.14 -4.459390824e+00 3.16 -4.397368179e+00 3.18 -4.334673493e+00 3.20 -4.271421931e+00 3.22 -4.207721417e+00 3.24 -4.143672999e+00 3.26 -4.079371213e+00 3.28 -4.014904416e+00 3.30 -3.950355108e+00 3.32 -3.885800244e+00 3.34 -3.821311522e+00 3.36 -3.756955661e+00 3.38 -3.692794670e+00 3.40 -3.628886101e+00 3.42 -3.565283284e+00 3.44 -3.502035563e+00 3.46 -3.439188507e+00 3.48 -3.376784123e+00 3.50 -3.314861051e+00 3.52 -3.253454749e+00 3.54 -3.192597676e+00 3.56 -3.132319458e+00 3.58 -3.072647051e+00 3.60 -3.013604893e+00 3.62 -2.955215049e+00 3.64 -2.897497353e+00 3.66 -2.840469533e+00 3.68 -2.784147341e+00 3.70 -2.728544670e+00 3.72 -2.673673665e+00 3.74 -2.619544829e+00 3.76 -2.566167129e+00 3.78 -2.513548084e+00 3.80 -2.461693865e+00 3.82 -2.410609372e+00 3.84 -2.360298324e+00 3.86 -2.310763332e+00 3.88 -2.262005970e+00 3.90 -2.214026852e+00 3.92 -2.166825691e+00 3.94 -2.120401363e+00 3.96 -2.074751968e+00 3.98 -2.029874884e+00 4.00 -1.985766818e+00 4.02 -1.942423860e+00 4.04 -1.899841526e+00 4.06 -1.858014805e+00 4.08 -1.816938200e+00 4.10 -1.776605767e+00 4.12 -1.737011155e+00 4.14 -1.698147637e+00 4.16 -1.660008146e+00 4.18 -1.622585307e+00 4.20 -1.585871465e+00 4.22 -1.549858713e+00 4.24 -1.514538918e+00 4.26 -1.478110626e+00 4.28 -1.402724744e+00 4.30 -1.142041032e+00 4.32 -5.744680929e-01 4.34 -5.406968781e-01 4.36 -5.285818290e-01 4.38 -5.167289073e-01 4.40 -5.051329775e-01 4.42 -4.937889573e-01 4.44 -4.826918205e-01 4.46 -4.718366003e-01 4.48 -4.612183921e-01 4.50 -4.508323559e-01 4.52 -4.406737181e-01 4.54 -4.307377738e-01 4.56 -4.210198881e-01 4.58 -4.115154973e-01 4.60 -4.022201103e-01 4.62 -3.931293092e-01 4.64 -3.842387500e-01 4.66 -3.755441635e-01 4.68 -3.670413550e-01 4.70 -3.587262050e-01 4.72 -3.505946690e-01 4.74 -3.426427775e-01 4.76 -3.348666358e-01 4.78 -3.272624235e-01 4.80 -3.198263945e-01 4.82 -3.125548761e-01 4.84 -3.054442686e-01 4.86 -2.984910448e-01 4.88 -2.916917489e-01 4.90 -2.850429962e-01 4.92 -2.782834297e-01 4.94 -2.680364301e-01 4.96 -2.419134185e-01 4.98 -1.601166769e-01 5.00 -3.332879457e-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