# 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 = Cu2Zr # 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 2.059624317e+02 1.16 1.896743911e+02 1.18 1.747116251e+02 1.20 1.609528420e+02 1.22 1.482876368e+02 1.24 1.366177160e+02 1.26 1.258571475e+02 1.28 1.159305686e+02 1.30 1.067704088e+02 1.32 9.831569823e+01 1.34 9.051136176e+01 1.36 8.330681109e+01 1.38 7.665465994e+01 1.40 7.051044595e+01 1.42 6.483276237e+01 1.44 5.958313792e+01 1.46 5.472608847e+01 1.48 5.022943306e+01 1.50 4.606426123e+01 1.52 4.220434005e+01 1.54 3.862540073e+01 1.56 3.530470436e+01 1.58 3.222125018e+01 1.60 2.935683720e+01 1.62 2.669598270e+01 1.64 2.422514768e+01 1.66 2.193269317e+01 1.68 1.980795405e+01 1.70 1.784085114e+01 1.72 1.602150558e+01 1.74 1.434010724e+01 1.76 1.278703210e+01 1.78 1.135303089e+01 1.80 1.002931213e+01 1.82 8.807559787e+00 1.84 7.679809258e+00 1.86 6.638452571e+00 1.88 5.676324828e+00 1.90 4.786885981e+00 1.92 3.964320749e+00 1.94 3.203578274e+00 1.96 2.500267927e+00 1.98 1.850570140e+00 2.00 1.251144068e+00 2.02 6.990130107e-01 2.04 1.914371165e-01 2.06 -2.742104236e-01 2.08 -7.005345637e-01 2.10 -1.090169094e+00 2.12 -1.445744779e+00 2.14 -1.769834714e+00 2.16 -2.064874491e+00 2.18 -2.333125999e+00 2.20 -2.576676179e+00 2.22 -2.797481774e+00 2.24 -2.997396893e+00 2.26 -3.178173219e+00 2.28 -3.341461383e+00 2.30 -3.488826495e+00 2.32 -3.621482428e+00 2.34 -3.740490117e+00 2.36 -3.846823501e+00 2.38 -3.941365583e+00 2.40 -4.024910376e+00 2.42 -4.098161861e+00 2.44 -4.161574248e+00 2.46 -4.215504249e+00 2.48 -4.260374731e+00 2.50 -4.296668089e+00 2.52 -4.324908586e+00 2.54 -4.345636617e+00 2.56 -4.359380341e+00 2.58 -4.366634052e+00 2.60 -4.367850998e+00 2.62 -4.363449071e+00 2.64 -4.353842480e+00 2.66 -4.339442851e+00 2.68 -4.320689883e+00 2.70 -4.298148025e+00 2.72 -4.272760357e+00 2.74 -4.244656257e+00 2.76 -4.213886889e+00 2.78 -4.180539810e+00 2.80 -4.144724084e+00 2.82 -4.106526215e+00 2.84 -4.066021236e+00 2.86 -4.023271407e+00 2.88 -3.978337215e+00 2.90 -3.931317424e+00 2.92 -3.882344795e+00 2.94 -3.831562737e+00 2.96 -3.779127018e+00 2.98 -3.725204828e+00 3.00 -3.669970997e+00 3.02 -3.613602569e+00 3.04 -3.556272755e+00 3.06 -3.498145104e+00 3.08 -3.439368447e+00 3.10 -3.380073022e+00 3.12 -3.320364809e+00 3.14 -3.260338471e+00 3.16 -3.200056556e+00 3.18 -3.139568196e+00 3.20 -3.078909886e+00 3.22 -3.018112125e+00 3.24 -2.957206942e+00 3.26 -2.896235058e+00 3.28 -2.835251148e+00 3.30 -2.774325740e+00 3.32 -2.713543018e+00 3.34 -2.652994956e+00 3.36 -2.592773444e+00 3.38 -2.532962655e+00 3.40 -2.473632082e+00 3.42 -2.414841106e+00 3.44 -2.356629062e+00 3.46 -2.299025512e+00 3.48 -2.242051376e+00 3.50 -2.185721672e+00 3.52 -2.130047333e+00 3.54 -2.075036064e+00 3.56 -2.020692510e+00 3.58 -1.967018113e+00 3.60 -1.914011003e+00 3.62 -1.861666235e+00 3.64 -1.809976549e+00 3.66 -1.758933783e+00 3.68 -1.708530975e+00 3.70 -1.658765087e+00 3.72 -1.609640235e+00 3.74 -1.561171119e+00 3.76 -1.513386285e+00 3.78 -1.466330671e+00 3.80 -1.420066848e+00 3.82 -1.374674373e+00 3.84 -1.330246840e+00 3.86 -1.286886560e+00 3.88 -1.244697236e+00 3.90 -1.203775502e+00 3.92 -1.164202538e+00 3.94 -1.126037044e+00 3.96 -1.089310652e+00 3.98 -1.054026313e+00 4.00 -1.020159616e+00 4.02 -9.876624493e-01 4.04 -9.564681293e-01 4.06 -9.264970612e-01 4.08 -8.976621720e-01 4.10 -8.698683570e-01 4.12 -8.430381999e-01 4.14 -8.170799829e-01 4.16 -7.919140247e-01 4.18 -7.674673703e-01 4.20 -7.436745291e-01 4.22 -7.204779317e-01 4.24 -6.978282444e-01 4.26 -6.756846303e-01 4.28 -6.540149932e-01 4.30 -6.327961899e-01 4.32 -6.120141586e-01 4.34 -5.916638755e-01 4.36 -5.717490393e-01 4.38 -5.522813872e-01 4.40 -5.332795743e-01 4.42 -5.147676006e-01 4.44 -4.967728370e-01 4.46 -4.793237721e-01 4.48 -4.624476656e-01 4.50 -4.461683235e-01 4.52 -4.305042087e-01 4.54 -4.154670595e-01 4.56 -4.010611158e-01 4.58 -3.872829713e-01 4.60 -3.741219895e-01 4.62 -3.615611650e-01 4.64 -3.495782784e-01 4.66 -3.381471904e-01 4.68 -3.272391437e-01 4.70 -3.168239641e-01 4.72 -3.068707981e-01 4.74 -2.973495827e-01 4.76 -2.882315777e-01 4.78 -2.794894294e-01 4.80 -2.710932750e-01 4.82 -2.630285954e-01 4.84 -2.552685595e-01 4.86 -2.477933862e-01 4.88 -2.405851466e-01 4.90 -2.336276419e-01 4.92 -2.269062609e-01 4.94 -2.204078307e-01 4.96 -2.141204673e-01 4.98 -2.080334329e-01 5.00 -2.021370027e-01 5.02 -1.964223435e-01 5.04 -1.908814042e-01 5.06 -1.855068182e-01 5.08 -1.802918177e-01 5.10 -1.752301580e-01 5.12 -1.703160523e-01 5.14 -1.655441146e-01 5.16 -1.609093101e-01 5.18 -1.564069132e-01 5.20 -1.520324701e-01 5.22 -1.477817673e-01 5.24 -1.436508044e-01 5.26 -1.396357700e-01 5.28 -1.357330209e-01 5.30 -1.319390648e-01 5.32 -1.282505436e-01 5.34 -1.246642204e-01 5.36 -1.211769665e-01 5.38 -1.177857506e-01 5.40 -1.144876288e-01 5.42 -1.112797353e-01 5.44 -1.081592743e-01 5.46 -1.051235116e-01 5.48 -1.021697675e-01 5.50 -9.929540974e-02 5.52 -9.649784625e-02 5.54 -9.377451864e-02 5.56 -9.112289556e-02 5.58 -8.854046616e-02 5.60 -8.602473353e-02 5.62 -8.357320834e-02 5.64 -8.118340238e-02 5.66 -7.885282221e-02 5.68 -7.657896304e-02 5.70 -7.435930266e-02 5.72 -7.219129587e-02 5.74 -7.007236926e-02 5.76 -6.799991673e-02 5.78 -6.597129603e-02 5.80 -6.398382640e-02 5.82 -6.203478799e-02 5.84 -6.012142338e-02 5.86 -5.824094167e-02 5.88 -5.639052599e-02 5.90 -5.456734495e-02 5.92 -5.276856884e-02 5.94 -5.099139154e-02 5.96 -4.923305884e-02 5.98 -4.749090392e-02 6.00 -4.576239084e-02