# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2004--Zhou-X-W-Johnson-R-A-Wadley-H-N-G--Cu-Ag-Au-Ni-Pd-Pt-Al-Pb-Fe-Mo-Ta-W-Mg-Co-Ti-Zr # implementation = 2004--Zhou-X-W--Cu-Ag-Au-Ni-Pd-Pt-Al-Pb-Fe-Mo-Ta-W-Mg-Co-Ti-Zr--LAMMPS--ipr1 # composition = PdZr2 # 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 2024-04-11 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 nan 0.92 nan 0.94 nan 0.96 nan 0.98 nan 1.00 nan 1.02 nan 1.04 nan 1.06 nan 1.08 nan 1.10 nan 1.12 nan 1.14 4.902940608e+02 1.16 4.550675974e+02 1.18 4.225493811e+02 1.20 3.925009475e+02 1.22 3.647083671e+02 1.24 3.389813751e+02 1.26 3.151499446e+02 1.28 2.930608625e+02 1.30 2.725749106e+02 1.32 2.535642373e+02 1.34 2.359110964e+02 1.36 2.195074743e+02 1.38 2.042548109e+02 1.40 1.900633968e+02 1.42 1.768518640e+02 1.44 1.645467883e+02 1.46 1.530815292e+02 1.48 1.423946385e+02 1.50 1.324290983e+02 1.52 1.231325085e+02 1.54 1.144569928e+02 1.56 1.063586216e+02 1.58 9.879645271e+01 1.60 9.173198703e+01 1.62 8.512912977e+01 1.64 7.895462290e+01 1.66 7.317826652e+01 1.68 6.777282150e+01 1.70 6.271357453e+01 1.72 5.797766943e+01 1.74 5.354354013e+01 1.76 4.939069041e+01 1.78 4.549980817e+01 1.80 4.185298164e+01 1.82 3.843464896e+01 1.84 3.523057280e+01 1.86 3.222696101e+01 1.88 2.941130012e+01 1.90 2.678285563e+01 1.92 2.433587715e+01 1.94 2.205799492e+01 1.96 1.993771986e+01 1.98 1.796449349e+01 2.00 1.612866086e+01 2.02 1.442134619e+01 2.04 1.283430984e+01 2.06 1.135983527e+01 2.08 9.990649861e+00 2.10 8.719909134e+00 2.12 7.541147883e+00 2.14 6.448258062e+00 2.16 5.435460379e+00 2.18 4.497276803e+00 2.20 3.628542015e+00 2.22 2.824392579e+00 2.24 2.080279354e+00 2.26 1.391991993e+00 2.28 7.556671940e-01 2.30 1.678339028e-01 2.32 -3.746222242e-01 2.34 -8.745061642e-01 2.36 -1.334381796e+00 2.38 -1.756648044e+00 2.40 -2.143603158e+00 2.42 -2.497501789e+00 2.44 -2.820570292e+00 2.46 -3.115016789e+00 2.48 -3.383003158e+00 2.50 -3.626601294e+00 2.52 -3.847746305e+00 2.54 -4.048201354e+00 2.56 -4.229541887e+00 2.58 -4.393210192e+00 2.60 -4.540560221e+00 2.62 -4.672513990e+00 2.64 -4.789910884e+00 2.66 -4.893548531e+00 2.68 -4.984201811e+00 2.70 -5.062629864e+00 2.72 -5.129579765e+00 2.74 -5.185773095e+00 2.76 -5.231677837e+00 2.78 -5.267579274e+00 2.80 -5.293827762e+00 2.82 -5.310800808e+00 2.84 -5.318909331e+00 2.86 -5.318584354e+00 2.88 -5.310273152e+00 2.90 -5.294436881e+00 2.92 -5.271547460e+00 2.94 -5.242082425e+00 2.96 -5.206517692e+00 2.98 -5.165319320e+00 3.00 -5.118935936e+00 3.02 -5.067793422e+00 3.04 -5.012498060e+00 3.06 -4.953571294e+00 3.08 -4.891225521e+00 3.10 -4.825694587e+00 3.12 -4.757224708e+00 3.14 -4.686086118e+00 3.16 -4.612554879e+00 3.18 -4.536920692e+00 3.20 -4.459477076e+00 3.22 -4.380514435e+00 3.24 -4.300327993e+00 3.26 -4.219226104e+00 3.28 -4.137500628e+00 3.30 -4.055424226e+00 3.32 -3.973250086e+00 3.34 -3.891209595e+00 3.36 -3.809508395e+00 3.38 -3.728322328e+00 3.40 -3.647792475e+00 3.42 -3.568036201e+00 3.44 -3.489132993e+00 3.46 -3.411141388e+00 3.48 -3.334101059e+00 3.50 -3.258037742e+00 3.52 -3.182967094e+00 3.54 -3.108897311e+00 3.56 -3.035830619e+00 3.58 -2.963763949e+00 3.60 -2.892689125e+00 3.62 -2.822592918e+00 3.64 -2.753457256e+00 3.66 -2.685259842e+00 3.68 -2.617975380e+00 3.70 -2.551577558e+00 3.72 -2.486041862e+00 3.74 -2.421349141e+00 3.76 -2.357489744e+00 3.78 -2.294467772e+00 3.80 -2.232304833e+00 3.82 -2.171042502e+00 3.84 -2.110742667e+00 3.86 -2.051485155e+00 3.88 -1.993362478e+00 3.90 -1.936472159e+00 3.92 -1.880902981e+00 3.94 -1.826746228e+00 3.96 -1.774056948e+00 3.98 -1.722872019e+00 4.00 -1.673203106e+00 4.02 -1.625038456e+00 4.04 -1.578346777e+00 4.06 -1.533082181e+00 4.08 -1.489189294e+00 4.10 -1.446603010e+00 4.12 -1.405272390e+00 4.14 -1.365131474e+00 4.16 -1.326123479e+00 4.18 -1.288195770e+00 4.20 -1.251300204e+00 4.22 -1.215393040e+00 4.24 -1.180434580e+00 4.26 -1.146388650e+00 4.28 -1.113222025e+00 4.30 -1.080903849e+00 4.32 -1.049405104e+00 4.34 -1.018698141e+00 4.36 -9.887562994e-01 4.38 -9.595536164e-01 4.40 -9.310646220e-01 4.42 -9.032642291e-01 4.44 -8.761277084e-01 4.46 -8.496307495e-01 4.48 -8.237496049e-01 4.50 -7.984613146e-01 4.52 -7.737440076e-01 4.54 -7.495772737e-01 4.56 -7.259425933e-01 4.58 -7.028238083e-01 4.60 -6.802076059e-01 4.62 -6.580839786e-01 4.64 -6.364466163e-01 4.66 -6.152931752e-01 4.68 -5.946253692e-01 4.70 -5.744488345e-01 4.72 -5.547727298e-01 4.74 -5.356090594e-01 4.76 -5.169717380e-01 4.78 -4.988754486e-01 4.80 -4.813261473e-01 4.82 -4.643540980e-01 4.84 -4.479588852e-01 4.86 -4.321460619e-01 4.88 -4.169165396e-01 4.90 -4.022662222e-01 4.92 -3.881859731e-01 4.94 -3.746618810e-01 4.96 -3.616757658e-01 4.98 -3.492058504e-01 5.00 -3.372275194e-01 5.02 -3.257140968e-01 5.04 -3.146375868e-01 5.06 -3.039693407e-01 5.08 -2.936806292e-01 5.10 -2.837431156e-01 5.12 -2.741292360e-01 5.14 -2.648125010e-01 5.16 -2.557677387e-01 5.18 -2.469712977e-01 5.20 -2.384012324e-01 5.22 -2.300374847e-01 5.24 -2.218620770e-01 5.26 -2.138593220e-01 5.28 -2.060160509e-01 5.30 -1.983218512e-01 5.32 -1.907692984e-01 5.34 -1.833541581e-01 5.36 -1.760755265e-01 5.38 -1.689358744e-01 5.40 -1.619409583e-01 5.42 -1.550995690e-01 5.44 -1.484230990e-01 5.46 -1.419249300e-01 5.48 -1.356196590e-01 5.50 -1.295222121e-01 5.52 -1.236469084e-01 5.54 -1.180065518e-01 5.56 -1.126116266e-01 5.58 -1.074696640e-01 5.60 -1.025845554e-01 5.62 -9.795671249e-02 5.64 -9.358356861e-02 5.66 -8.945922291e-02 5.68 -8.557486396e-02 5.70 -8.191929855e-02 5.72 -7.847952211e-02 5.74 -7.524128263e-02 5.76 -7.218960121e-02 5.78 -6.930922521e-02 5.80 -6.658500174e-02 5.82 -6.400216892e-02 5.84 -6.154656958e-02 5.86 -5.920479674e-02 5.88 -5.696428245e-02 5.90 -5.481334259e-02 5.92 -5.274118944e-02 5.94 -5.073792309e-02 5.96 -4.879451077e-02 5.98 -4.690276186e-02 6.00 -4.505530465e-02