# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2024--Ko-W-S-Hur-J-Hwang-J-Y-Chun-Y-B--Cu-Ni-Ti # implementation = 2024--Ko-W-S--Cu-Ni-Ti--LAMMPS--ipr1 # composition = Cu2Ti # 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 2026-08-31 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 3.624541824e+02 0.92 3.401210141e+02 0.94 3.190811967e+02 0.96 2.992630674e+02 0.98 2.805987854e+02 1.00 2.630241342e+02 1.02 2.464783350e+02 1.04 2.309038686e+02 1.06 2.162463068e+02 1.08 2.024541523e+02 1.10 1.894786859e+02 1.12 1.772738223e+02 1.14 1.657959732e+02 1.16 1.550039161e+02 1.18 1.448586713e+02 1.20 1.353233843e+02 1.22 1.263632138e+02 1.24 1.179452267e+02 1.26 1.100382970e+02 1.28 1.026130103e+02 1.30 9.564157417e+01 1.32 8.909773126e+01 1.34 8.295667839e+01 1.36 7.719498913e+01 1.38 7.179054032e+01 1.40 6.672244249e+01 1.42 6.197097395e+01 1.44 5.751751800e+01 1.46 5.334450361e+01 1.48 4.943534914e+01 1.50 4.577440879e+01 1.52 4.234692207e+01 1.54 3.913896577e+01 1.56 3.613740834e+01 1.58 3.332986691e+01 1.60 3.070466628e+01 1.62 2.825080022e+01 1.64 2.595789479e+01 1.66 2.381617349e+01 1.68 2.181642439e+01 1.70 1.994996888e+01 1.72 1.820863213e+01 1.74 1.658471514e+01 1.76 1.507096821e+01 1.78 1.366056587e+01 1.80 1.234708316e+01 1.82 1.112447317e+01 1.84 9.987045725e+00 1.86 8.929447372e+00 1.88 7.946642259e+00 1.90 7.033894192e+00 1.92 6.186749607e+00 1.94 5.401021454e+00 1.96 4.672774010e+00 1.98 3.998308477e+00 2.00 3.374149377e+00 2.02 2.797031730e+00 2.04 2.263888883e+00 2.06 1.771841050e+00 2.08 1.318184482e+00 2.10 9.003812142e-01 2.12 5.160494121e-01 2.14 1.629548994e-01 2.16 -1.609929642e-01 2.18 -4.577738699e-01 2.20 -7.292257706e-01 2.22 -9.770755752e-01 2.24 -1.202943109e+00 2.26 -1.408346164e+00 2.28 -1.594706575e+00 2.30 -1.763355954e+00 2.32 -1.915541107e+00 2.34 -2.052429128e+00 2.36 -2.175112207e+00 2.38 -2.284612168e+00 2.40 -2.381884727e+00 2.42 -2.467823527e+00 2.44 -2.543263922e+00 2.46 -2.608986546e+00 2.48 -2.665720675e+00 2.50 -2.714147399e+00 2.52 -2.754902590e+00 2.54 -2.788579718e+00 2.56 -2.815732483e+00 2.58 -2.836877302e+00 2.60 -2.852495645e+00 2.62 -2.863036234e+00 2.64 -2.868917105e+00 2.66 -2.870527557e+00 2.68 -2.868229974e+00 2.70 -2.862361546e+00 2.72 -2.853235880e+00 2.74 -2.841144516e+00 2.76 -2.826358351e+00 2.78 -2.809128979e+00 2.80 -2.789689940e+00 2.82 -2.768257908e+00 2.84 -2.745033790e+00 2.86 -2.720203766e+00 2.88 -2.693940266e+00 2.90 -2.666402880e+00 2.92 -2.637739218e+00 2.94 -2.608085709e+00 2.96 -2.577568359e+00 2.98 -2.546303454e+00 3.00 -2.514398219e+00 3.02 -2.481807956e+00 3.04 -2.446925525e+00 3.06 -2.409422282e+00 3.08 -2.376150560e+00 3.10 -2.342731522e+00 3.12 -2.309142427e+00 3.14 -2.275442851e+00 3.16 -2.241687281e+00 3.18 -2.207925476e+00 3.20 -2.174202807e+00 3.22 -2.140560573e+00 3.24 -2.107036299e+00 3.26 -2.073664009e+00 3.28 -2.040474486e+00 3.30 -2.007495511e+00 3.32 -1.974752089e+00 3.34 -1.942266659e+00 3.36 -1.910059283e+00 3.38 -1.878147838e+00 3.40 -1.846548175e+00 3.42 -1.815274283e+00 3.44 -1.784338432e+00 3.46 -1.753751313e+00 3.48 -1.723522162e+00 3.50 -1.693658878e+00 3.52 -1.664168134e+00 3.54 -1.635055479e+00 3.56 -1.606325430e+00 3.58 -1.577981563e+00 3.60 -1.550026591e+00 3.62 -1.522462440e+00 3.64 -1.495290322e+00 3.66 -1.468510796e+00 3.68 -1.442123827e+00 3.70 -1.416128848e+00 3.72 -1.390524801e+00 3.74 -1.365310192e+00 3.76 -1.340483133e+00 3.78 -1.316041379e+00 3.80 -1.291982369e+00 3.82 -1.268303256e+00 3.84 -1.245000943e+00 3.86 -1.222072108e+00 3.88 -1.199513232e+00 3.90 -1.177320625e+00 3.92 -1.155490444e+00 3.94 -1.134018716e+00 3.96 -1.112901359e+00 3.98 -1.092134195e+00 4.00 -1.071712967e+00 4.02 -1.051633353e+00 4.04 -1.031890981e+00 4.06 -1.012481437e+00 4.08 -9.934002781e-01 4.10 -9.746430430e-01 4.12 -9.562052579e-01 4.14 -9.380824463e-01 4.16 -9.202701353e-01 4.18 -9.027638625e-01 4.20 -8.855591812e-01 4.22 -8.686516658e-01 4.24 -8.520369159e-01 4.26 -8.356091533e-01 4.28 -8.173262186e-01 4.30 -7.916577181e-01 4.32 -7.570622358e-01 4.34 -7.369254679e-01 4.36 -7.229717261e-01 4.38 -7.092616424e-01 4.40 -6.957913152e-01 4.42 -6.825568924e-01 4.44 -6.695545726e-01 4.46 -6.567806055e-01 4.48 -6.442312932e-01 4.50 -6.319029900e-01 4.52 -6.197921031e-01 4.54 -6.078950929e-01 4.56 -5.962084724e-01 4.58 -5.847288076e-01 4.60 -5.734527173e-01 4.62 -5.623768723e-01 4.64 -5.514979959e-01 4.66 -5.408128625e-01 4.68 -5.303182977e-01 4.70 -5.200111777e-01 4.72 -5.098884282e-01 4.74 -4.999470245e-01 4.76 -4.901839901e-01 4.78 -4.805963967e-01 4.80 -4.711813628e-01 4.82 -4.619360532e-01 4.84 -4.528576786e-01 4.86 -4.439434943e-01 4.88 -4.351907998e-01 4.90 -4.265969376e-01 4.92 -4.172285489e-01 4.94 -3.953225140e-01 4.96 -3.302502697e-01 4.98 -1.817345183e-01 5.00 -9.640938044e-23 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