# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2018--Jeong-G-U-Park-C-S-Do-H-S-et-al--Pd-Cu # implementation = 2018--Jeong-G-U--Pd-Cu--LAMMPS--ipr1 # composition = CuPd2 # 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 7.794356835e+02 0.86 7.234776201e+02 0.88 6.713676706e+02 0.90 6.228481697e+02 0.92 5.776783795e+02 0.94 5.356333947e+02 0.96 4.965031150e+02 0.98 4.600912859e+02 1.00 4.262145995e+02 1.02 3.947018539e+02 1.04 3.653931653e+02 1.06 3.381392327e+02 1.08 3.128006477e+02 1.10 2.892472501e+02 1.12 2.673575248e+02 1.14 2.470180368e+02 1.16 2.281229035e+02 1.18 2.105733006e+02 1.20 1.942769999e+02 1.22 1.791479368e+02 1.24 1.651058064e+02 1.26 1.520756850e+02 1.28 1.399876761e+02 1.30 1.287765802e+02 1.32 1.183815851e+02 1.34 1.087459763e+02 1.36 9.981686724e+01 1.38 9.154494554e+01 1.40 8.388423706e+01 1.42 7.679188468e+01 1.44 7.022794150e+01 1.46 6.415517773e+01 1.48 5.853890010e+01 1.50 5.334678299e+01 1.52 4.854871070e+01 1.54 4.411663005e+01 1.56 4.002441251e+01 1.58 3.624772552e+01 1.60 3.276391220e+01 1.62 2.955187891e+01 1.64 2.659199027e+01 1.66 2.386597111e+01 1.68 2.135681479e+01 1.70 1.904869767e+01 1.72 1.692689917e+01 1.74 1.497772713e+01 1.76 1.318844810e+01 1.78 1.154722233e+01 1.80 1.004304291e+01 1.82 8.665679139e+00 1.84 7.405623534e+00 1.86 6.254042414e+00 1.88 5.202729781e+00 1.90 4.244064282e+00 1.92 3.370969029e+00 1.94 2.576874131e+00 1.96 1.855681736e+00 1.98 1.201733402e+00 2.00 6.097796859e-01 2.02 7.495176602e-02 2.04 -4.072650209e-01 2.06 -8.410558488e-01 2.08 -1.230299405e+00 2.10 -1.578589341e+00 2.12 -1.889254258e+00 2.14 -2.165376337e+00 2.16 -2.409808703e+00 2.18 -2.625191606e+00 2.20 -2.813967486e+00 2.22 -2.978395022e+00 2.24 -3.120562206e+00 2.26 -3.242398519e+00 2.28 -3.345686284e+00 2.30 -3.432071211e+00 2.32 -3.503072237e+00 2.34 -3.560090669e+00 2.36 -3.604418700e+00 2.38 -3.637247332e+00 2.40 -3.659673744e+00 2.42 -3.672708148e+00 2.44 -3.677280163e+00 2.46 -3.674244747e+00 2.48 -3.664387702e+00 2.50 -3.648430802e+00 2.52 -3.627036548e+00 2.54 -3.600812597e+00 2.56 -3.570315866e+00 2.58 -3.536056347e+00 2.60 -3.498500656e+00 2.62 -3.458075316e+00 2.64 -3.415169814e+00 2.66 -3.370139430e+00 2.68 -3.323307867e+00 2.70 -3.274969890e+00 2.72 -3.225473012e+00 2.74 -3.175452493e+00 2.76 -3.124573686e+00 2.78 -3.072541677e+00 2.80 -3.020119922e+00 2.82 -2.967469731e+00 2.84 -2.914736027e+00 2.86 -2.862048656e+00 2.88 -2.809523617e+00 2.90 -2.757264182e+00 2.92 -2.705361938e+00 2.94 -2.653897753e+00 2.96 -2.602942664e+00 2.98 -2.552558696e+00 3.00 -2.502799616e+00 3.02 -2.453711640e+00 3.04 -2.405334068e+00 3.06 -2.357699883e+00 3.08 -2.310836295e+00 3.10 -2.264765247e+00 3.12 -2.219503880e+00 3.14 -2.175064958e+00 3.16 -2.131457263e+00 3.18 -2.088685961e+00 3.20 -2.046752934e+00 3.22 -2.005657089e+00 3.24 -1.965394645e+00 3.26 -1.925959395e+00 3.28 -1.887342953e+00 3.30 -1.849534977e+00 3.32 -1.812523384e+00 3.34 -1.776294545e+00 3.36 -1.740833466e+00 3.38 -1.706123970e+00 3.40 -1.672148851e+00 3.42 -1.638890033e+00 3.44 -1.606328720e+00 3.46 -1.574445531e+00 3.48 -1.543220640e+00 3.50 -1.512633905e+00 3.52 -1.482664993e+00 3.54 -1.453293503e+00 3.56 -1.424499082e+00 3.58 -1.396261543e+00 3.60 -1.368560972e+00 3.62 -1.341377834e+00 3.64 -1.314693078e+00 3.66 -1.288488230e+00 3.68 -1.262745488e+00 3.70 -1.237447800e+00 3.72 -1.212578946e+00 3.74 -1.188123601e+00 3.76 -1.164067401e+00 3.78 -1.140396982e+00 3.80 -1.117100024e+00 3.82 -1.094134968e+00 3.84 -1.068767613e+00 3.86 -1.027185510e+00 3.88 -9.467911139e-01 3.90 -8.741935883e-01 3.92 -8.547248431e-01 3.94 -8.356359164e-01 3.96 -8.169219462e-01 3.98 -7.985779831e-01 4.00 -7.805989953e-01 4.02 -7.629798753e-01 4.04 -7.457154471e-01 4.06 -7.288004739e-01 4.08 -7.122296668e-01 4.10 -6.959976936e-01 4.12 -6.800991884e-01 4.14 -6.645287602e-01 4.16 -6.492810027e-01 4.18 -6.343505031e-01 4.20 -6.197318510e-01 4.22 -6.054196470e-01 4.24 -5.914085102e-01 4.26 -5.776930862e-01 4.28 -5.642680540e-01 4.30 -5.511281319e-01 4.32 -5.382680839e-01 4.34 -5.256827242e-01 4.36 -5.133669222e-01 4.38 -5.013156062e-01 4.40 -4.895237669e-01 4.42 -4.768800686e-01 4.44 -4.494148424e-01 4.46 -3.712880654e-01 4.48 -1.992016917e-01 4.50 -1.288257518e-22 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