# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2006--Kim-J-Koo-Y-Lee-B-J--Fe-Pt # implementation = 2006--Kim-J--Fe-Pt--LAMMPS--ipr1 # composition = FePt2 # 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 7.388489894e+02 0.84 6.887615041e+02 0.86 6.419442691e+02 0.88 5.981867462e+02 0.90 5.572919152e+02 0.92 5.190754023e+02 0.94 4.833646669e+02 0.96 4.499982392e+02 0.98 4.188250089e+02 1.00 3.897035586e+02 1.02 3.625015406e+02 1.04 3.370950946e+02 1.06 3.133683020e+02 1.08 2.912126763e+02 1.10 2.705266858e+02 1.12 2.512153078e+02 1.14 2.331896104e+02 1.16 2.163663624e+02 1.18 2.006676680e+02 1.20 1.860206244e+02 1.22 1.723570025e+02 1.24 1.596129471e+02 1.26 1.477286974e+02 1.28 1.366483245e+02 1.30 1.263194863e+02 1.32 1.166931983e+02 1.34 1.077236186e+02 1.36 9.936784726e+01 1.38 9.158573784e+01 1.40 8.433972177e+01 1.42 7.759464346e+01 1.44 7.131760623e+01 1.46 6.547782794e+01 1.48 6.004650597e+01 1.50 5.499669081e+01 1.52 5.030316773e+01 1.54 4.594234598e+01 1.56 4.189215517e+01 1.58 3.813194809e+01 1.60 3.464240997e+01 1.62 3.140547332e+01 1.64 2.840423831e+01 1.66 2.562289823e+01 1.68 2.304666962e+01 1.70 2.066172699e+01 1.72 1.845514157e+01 1.74 1.641482400e+01 1.76 1.452947073e+01 1.78 1.278851372e+01 1.80 1.118207349e+01 1.82 9.700914960e+00 1.84 8.336406314e+00 1.86 7.080480310e+00 1.88 5.925598147e+00 1.90 4.864715594e+00 1.92 3.891251269e+00 1.94 2.999056953e+00 1.96 2.182389782e+00 1.98 1.435886205e+00 2.00 7.545375942e-01 2.02 1.336674183e-01 2.04 -4.310901455e-01 2.06 -9.438102309e-01 2.08 -1.408296034e+00 2.10 -1.828096372e+00 2.12 -2.206522117e+00 2.14 -2.546661593e+00 2.16 -2.851394986e+00 2.18 -3.123407842e+00 2.20 -3.365203695e+00 2.22 -3.579115901e+00 2.24 -3.767318707e+00 2.26 -3.931837617e+00 2.28 -4.074559096e+00 2.30 -4.197239651e+00 2.32 -4.301514327e+00 2.34 -4.388904663e+00 2.36 -4.460826136e+00 2.38 -4.518595119e+00 2.40 -4.563435398e+00 2.42 -4.596484262e+00 2.44 -4.618798199e+00 2.46 -4.631358223e+00 2.48 -4.635074851e+00 2.50 -4.630792753e+00 2.52 -4.619295100e+00 2.54 -4.601307617e+00 2.56 -4.577502374e+00 2.58 -4.548501315e+00 2.60 -4.514879552e+00 2.62 -4.477168434e+00 2.64 -4.435858338e+00 2.66 -4.391385785e+00 2.68 -4.344092503e+00 2.70 -4.294469160e+00 2.72 -4.242943786e+00 2.74 -4.189744855e+00 2.76 -4.135166989e+00 2.78 -4.079478935e+00 2.80 -4.022925112e+00 2.82 -3.965727042e+00 2.84 -3.908084669e+00 2.86 -3.850177567e+00 2.88 -3.792166055e+00 2.90 -3.734192223e+00 2.92 -3.676380888e+00 2.94 -3.618840475e+00 2.96 -3.561663855e+00 2.98 -3.504929147e+00 3.00 -3.448700497e+00 3.02 -3.393028862e+00 3.04 -3.337952810e+00 3.06 -3.283499375e+00 3.08 -3.229684966e+00 3.10 -3.176516378e+00 3.12 -3.123991904e+00 3.14 -3.072102572e+00 3.16 -3.020833512e+00 3.18 -2.970165443e+00 3.20 -2.920076264e+00 3.22 -2.870542723e+00 3.24 -2.821542091e+00 3.26 -2.773053810e+00 3.28 -2.725061013e+00 3.30 -2.677551859e+00 3.32 -2.630520598e+00 3.34 -2.583968314e+00 3.36 -2.537903294e+00 3.38 -2.492341010e+00 3.40 -2.447303727e+00 3.42 -2.402819770e+00 3.44 -2.358922520e+00 3.46 -2.315649214e+00 3.48 -2.273039641e+00 3.50 -2.231134830e+00 3.52 -2.189975811e+00 3.54 -2.149602517e+00 3.56 -2.110052875e+00 3.58 -2.071362125e+00 3.60 -2.033562353e+00 3.62 -1.996682248e+00 3.64 -1.960747029e+00 3.66 -1.925778535e+00 3.68 -1.891795396e+00 3.70 -1.858813280e+00 3.72 -1.826845144e+00 3.74 -1.795524103e+00 3.76 -1.756705886e+00 3.78 -1.686688686e+00 3.80 -1.573869598e+00 3.82 -1.521691346e+00 3.84 -1.499674815e+00 3.86 -1.478658334e+00 3.88 -1.458633823e+00 3.90 -1.439590417e+00 3.92 -1.421514014e+00 3.94 -1.404386755e+00 3.96 -1.388186444e+00 3.98 -1.372885931e+00 4.00 -1.358452444e+00 4.02 -1.344846900e+00 4.04 -1.332023214e+00 4.06 -1.319927641e+00 4.08 -1.308498181e+00 4.10 -1.297664099e+00 4.12 -1.287345623e+00 4.14 -1.277453870e+00 4.16 -1.267891079e+00 4.18 -1.258551211e+00 4.20 -1.249320983e+00 4.22 -1.240081375e+00 4.24 -1.230709640e+00 4.26 -1.221081814e+00 4.28 -1.211075664e+00 4.30 -1.200574006e+00 4.32 -1.186123766e+00 4.34 -1.124978023e+00 4.36 -9.108933201e-01 4.38 -4.491057402e-01 4.40 -1.594776292e-22 4.42 0.000000000e+00 4.44 0.000000000e+00 4.46 0.000000000e+00 4.48 0.000000000e+00 4.50 0.000000000e+00 4.52 0.000000000e+00 4.54 0.000000000e+00 4.56 0.000000000e+00 4.58 0.000000000e+00 4.60 0.000000000e+00 4.62 0.000000000e+00 4.64 0.000000000e+00 4.66 0.000000000e+00 4.68 0.000000000e+00 4.70 0.000000000e+00 4.72 0.000000000e+00 4.74 0.000000000e+00 4.76 0.000000000e+00 4.78 0.000000000e+00 4.80 0.000000000e+00 4.82 0.000000000e+00 4.84 0.000000000e+00 4.86 0.000000000e+00 4.88 0.000000000e+00 4.90 0.000000000e+00 4.92 0.000000000e+00 4.94 0.000000000e+00 4.96 0.000000000e+00 4.98 0.000000000e+00 5.00 0.000000000e+00 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