# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2016--Borovikov-V-Mendelev-M-I-King-A-H--Cu-Zr # implementation = 2016--Borovikov-V--Cu-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 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 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 3.626707571e+04 1.12 3.281266529e+04 1.14 2.959847645e+04 1.16 2.660398812e+04 1.18 2.381076710e+04 1.20 2.120218636e+04 1.22 1.876326690e+04 1.24 1.648043194e+04 1.26 1.434130821e+04 1.28 1.233472042e+04 1.30 1.045060102e+04 1.32 8.679831475e+03 1.34 7.043160914e+03 1.36 5.699578515e+03 1.38 4.619765791e+03 1.40 3.750283775e+03 1.42 3.048908088e+03 1.44 2.482225256e+03 1.46 2.023627148e+03 1.48 1.651926694e+03 1.50 1.350210218e+03 1.52 1.104937754e+03 1.54 9.052522069e+02 1.56 7.424371205e+02 1.58 6.094889855e+02 1.60 5.007745521e+02 1.62 4.117545041e+02 1.64 3.387593171e+02 1.66 2.788181930e+02 1.68 2.295233520e+02 1.70 1.889199916e+02 1.72 1.554422005e+02 1.74 1.279458058e+02 1.76 1.053646869e+02 1.78 8.680079757e+01 1.80 7.152241072e+01 1.82 5.893366982e+01 1.84 4.855190330e+01 1.86 3.997910645e+01 1.88 3.288749257e+01 1.90 2.701006621e+01 1.92 2.212926190e+01 1.94 1.806769486e+01 1.96 1.468055163e+01 1.98 1.184931568e+01 2.00 9.476577178e+00 2.02 7.481734735e+00 2.04 5.797768809e+00 2.06 4.369454472e+00 2.08 3.152049460e+00 2.10 2.110414556e+00 2.12 1.217690499e+00 2.14 4.525189257e-01 2.16 -2.027474187e-01 2.18 -7.630419082e-01 2.20 -1.240940488e+00 2.22 -1.647368484e+00 2.24 -1.992361766e+00 2.26 -2.285375821e+00 2.28 -2.534851002e+00 2.30 -2.748166190e+00 2.32 -2.925202525e+00 2.34 -3.067276558e+00 2.36 -3.182175973e+00 2.38 -3.276413630e+00 2.40 -3.355589852e+00 2.42 -3.424992074e+00 2.44 -3.488302746e+00 2.46 -3.547142068e+00 2.48 -3.601981666e+00 2.50 -3.652537925e+00 2.52 -3.698117030e+00 2.54 -3.738064793e+00 2.56 -3.772017029e+00 2.58 -3.799749986e+00 2.60 -3.821028947e+00 2.62 -3.835672236e+00 2.64 -3.843661670e+00 2.66 -3.844714044e+00 2.68 -3.838184887e+00 2.70 -3.823931153e+00 2.72 -3.802568038e+00 2.74 -3.775264574e+00 2.76 -3.743475828e+00 2.78 -3.708423352e+00 2.80 -3.670927001e+00 2.82 -3.631486520e+00 2.84 -3.590357289e+00 2.86 -3.547673933e+00 2.88 -3.503611985e+00 2.90 -3.458415944e+00 2.92 -3.412368626e+00 2.94 -3.365744894e+00 2.96 -3.318783938e+00 2.98 -3.271692705e+00 3.00 -3.224670516e+00 3.02 -3.177946426e+00 3.04 -3.131830461e+00 3.06 -3.086669996e+00 3.08 -3.042760266e+00 3.10 -3.000329328e+00 3.12 -2.959534899e+00 3.14 -2.920464252e+00 3.16 -2.883136402e+00 3.18 -2.847505254e+00 3.20 -2.813465108e+00 3.22 -2.780858118e+00 3.24 -2.749482671e+00 3.26 -2.719102439e+00 3.28 -2.689455962e+00 3.30 -2.660266420e+00 3.32 -2.631251599e+00 3.34 -2.602134369e+00 3.36 -2.572652455e+00 3.38 -2.542567333e+00 3.40 -2.511672296e+00 3.42 -2.479799598e+00 3.44 -2.446826540e+00 3.46 -2.412677404e+00 3.48 -2.377317783e+00 3.50 -2.340752068e+00 3.52 -2.303021787e+00 3.54 -2.264202524e+00 3.56 -2.224399421e+00 3.58 -2.183741343e+00 3.60 -2.142373784e+00 3.62 -2.100450636e+00 3.64 -2.058124961e+00 3.66 -2.015538936e+00 3.68 -1.972813181e+00 3.70 -1.930043447e+00 3.72 -1.887329075e+00 3.74 -1.844784324e+00 3.76 -1.802530407e+00 3.78 -1.760687541e+00 3.80 -1.719367910e+00 3.82 -1.678669721e+00 3.84 -1.638672540e+00 3.86 -1.599434114e+00 3.88 -1.560988914e+00 3.90 -1.523348634e+00 3.92 -1.486504871e+00 3.94 -1.450434189e+00 3.96 -1.415105952e+00 3.98 -1.380492998e+00 4.00 -1.346567005e+00 4.02 -1.313258268e+00 4.04 -1.280476366e+00 4.06 -1.248147554e+00 4.08 -1.216215367e+00 4.10 -1.184637750e+00 4.12 -1.153384543e+00 4.14 -1.122435298e+00 4.16 -1.091777425e+00 4.18 -1.061405087e+00 4.20 -1.031320914e+00 4.22 -1.001536213e+00 4.24 -9.720689769e-01 4.26 -9.429420629e-01 4.28 -9.141816360e-01 4.30 -8.858159149e-01 4.32 -8.578741076e-01 4.34 -8.303855932e-01 4.36 -8.033792895e-01 4.38 -7.768831705e-01 4.40 -7.509239534e-01 4.42 -7.255268554e-01 4.44 -7.007147645e-01 4.46 -6.765073944e-01 4.48 -6.529211217e-01 4.50 -6.299689404e-01 4.52 -6.076604607e-01 4.54 -5.860019579e-01 4.56 -5.649964408e-01 4.58 -5.446437525e-01 4.60 -5.249405856e-01 4.62 -5.058806377e-01 4.64 -4.874549351e-01 4.66 -4.696516440e-01 4.68 -4.524562603e-01 4.70 -4.358529438e-01 4.72 -4.198235695e-01 4.74 -4.043499411e-01 4.76 -3.894119794e-01 4.78 -3.749904431e-01 4.80 -3.610639719e-01 4.82 -3.476141945e-01 4.84 -3.346183693e-01 4.86 -3.220597072e-01 4.88 -3.099170152e-01 4.90 -2.981699230e-01 4.92 -2.868070198e-01 4.94 -2.758032642e-01 4.96 -2.651379192e-01 4.98 -2.548089109e-01 5.00 -2.448004570e-01 5.02 -2.349268667e-01 5.04 -2.253025159e-01 5.06 -2.160839154e-01 5.08 -2.073746535e-01 5.10 -1.992808584e-01 5.12 -1.918564770e-01 5.14 -1.846572088e-01 5.16 -1.773231027e-01 5.18 -1.694982680e-01 5.20 -1.612173802e-01 5.22 -1.526136114e-01 5.24 -1.438203228e-01 5.26 -1.349951275e-01 5.28 -1.259947854e-01 5.30 -1.167018394e-01 5.32 -1.070978990e-01 5.34 -9.723061504e-02 5.36 -8.718639066e-02 5.38 -7.705126895e-02 5.40 -6.711832026e-02 5.42 -5.764674400e-02 5.44 -4.879181425e-02 5.46 -4.063388804e-02 5.48 -3.320090850e-02 5.50 -2.648569896e-02 5.52 -2.045909943e-02 5.54 -1.507940261e-02 5.56 -1.029862707e-02 5.58 -6.066806616e-03 5.60 -2.334824009e-03 5.62 9.438394814e-04 5.64 3.812136219e-03 5.66 6.309030940e-03 5.68 8.469446020e-03 5.70 1.032443805e-02 5.72 1.190150642e-02 5.74 1.322496309e-02 5.76 1.431631496e-02 5.78 1.519462703e-02 5.80 1.587684757e-02 5.82 1.637808541e-02 5.84 1.671183609e-02 5.86 1.689015814e-02 5.88 1.692380306e-02 5.90 1.682230445e-02 5.92 1.659403210e-02 5.94 1.624621701e-02 5.96 1.578495274e-02 5.98 1.521517799e-02 6.00 1.454064447e-02