# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2023--Sikorski-E-L-Cusentino-M-A-McCarthy-M-J-et-al--W-Zr-C # implementation = 2023--Sikorski-E-L--W-Zr-C--LAMMPS--ipr1 # composition = W2Zr # 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 2023-04-18 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 4.752963923e+03 0.92 3.988066246e+03 0.94 3.360870256e+03 0.96 2.802036361e+03 0.98 2.322885918e+03 1.00 1.903653069e+03 1.02 1.551222287e+03 1.04 1.267014177e+03 1.06 1.031566844e+03 1.08 8.451372878e+02 1.10 7.005976501e+02 1.12 5.838780954e+02 1.14 4.886585142e+02 1.16 4.144453065e+02 1.18 3.579342045e+02 1.20 3.127199282e+02 1.22 2.747947283e+02 1.24 2.417596892e+02 1.26 2.117212873e+02 1.28 1.856251694e+02 1.30 1.626099757e+02 1.32 1.407574044e+02 1.34 1.209002838e+02 1.36 1.035687104e+02 1.38 8.880090582e+01 1.40 7.643136340e+01 1.42 6.642161218e+01 1.44 5.835603385e+01 1.46 5.129354155e+01 1.48 4.508516463e+01 1.50 3.978207666e+01 1.52 3.540137174e+01 1.54 3.190693828e+01 1.56 2.922097798e+01 1.58 2.722165799e+01 1.60 2.569903448e+01 1.62 2.456110340e+01 1.64 2.355405848e+01 1.66 2.244386167e+01 1.68 2.126598277e+01 1.70 2.007364567e+01 1.72 1.892797126e+01 1.74 1.783957344e+01 1.76 1.679427015e+01 1.78 1.580380750e+01 1.80 1.486338099e+01 1.82 1.395783335e+01 1.84 1.307113296e+01 1.86 1.219679570e+01 1.88 1.134573350e+01 1.90 1.053885288e+01 1.92 9.798995941e+00 1.94 9.135939675e+00 1.96 8.483609472e+00 1.98 7.804785988e+00 2.00 7.079759627e+00 2.02 6.295124845e+00 2.04 5.444891321e+00 2.06 4.530786561e+00 2.08 3.561758156e+00 2.10 2.552776224e+00 2.12 1.523112884e+00 2.14 4.943252383e-01 2.16 -5.118146133e-01 2.18 -1.475215221e+00 2.20 -2.379004193e+00 2.22 -3.210589615e+00 2.24 -3.968564146e+00 2.26 -4.655569742e+00 2.28 -5.271063168e+00 2.30 -5.817946933e+00 2.32 -6.300276902e+00 2.34 -6.723928993e+00 2.36 -7.095455920e+00 2.38 -7.421062582e+00 2.40 -7.706059521e+00 2.42 -7.954683815e+00 2.44 -8.170220223e+00 2.46 -8.355311347e+00 2.48 -8.512331959e+00 2.50 -8.643715774e+00 2.52 -8.752153648e+00 2.54 -8.840619331e+00 2.56 -8.906971643e+00 2.58 -8.948496367e+00 2.60 -8.968023167e+00 2.62 -8.968601334e+00 2.64 -8.953344486e+00 2.66 -8.925255040e+00 2.68 -8.887053211e+00 2.70 -8.841034437e+00 2.72 -8.788973281e+00 2.74 -8.731048425e+00 2.76 -8.667350505e+00 2.78 -8.598808398e+00 2.80 -8.526162125e+00 2.82 -8.449976796e+00 2.84 -8.370660582e+00 2.86 -8.288486058e+00 2.88 -8.203614220e+00 2.90 -8.116120425e+00 2.92 -8.026021430e+00 2.94 -7.933302644e+00 2.96 -7.837944593e+00 2.98 -7.739947526e+00 3.00 -7.639352999e+00 3.02 -7.536261306e+00 3.04 -7.430843639e+00 3.06 -7.323348069e+00 3.08 -7.214098691e+00 3.10 -7.103487693e+00 3.12 -6.991960532e+00 3.14 -6.879994994e+00 3.16 -6.768075377e+00 3.18 -6.656663566e+00 3.20 -6.546169093e+00 3.22 -6.436920519e+00 3.24 -6.329125985e+00 3.26 -6.221448873e+00 3.28 -6.113017051e+00 3.30 -6.003919159e+00 3.32 -5.894228781e+00 3.34 -5.784000012e+00 3.36 -5.673264429e+00 3.38 -5.562029711e+00 3.40 -5.450280057e+00 3.42 -5.337978439e+00 3.44 -5.225070581e+00 3.46 -5.111490471e+00 3.48 -4.997167091e+00 3.50 -4.882031985e+00 3.52 -4.766027234e+00 3.54 -4.649113381e+00 3.56 -4.531276872e+00 3.58 -4.412536607e+00 3.60 -4.292949267e+00 3.62 -4.172613153e+00 3.64 -4.051670363e+00 3.66 -3.930307251e+00 3.68 -3.808753158e+00 3.70 -3.687277539e+00 3.72 -3.566185661e+00 3.74 -3.445813099e+00 3.76 -3.326519311e+00 3.78 -3.208680621e+00 3.80 -3.092682895e+00 3.82 -2.978914263e+00 3.84 -2.867758157e+00 3.86 -2.759037668e+00 3.88 -2.651513819e+00 3.90 -2.545403292e+00 3.92 -2.440989002e+00 3.94 -2.338516239e+00 3.96 -2.238190214e+00 3.98 -2.140174876e+00 4.00 -2.044592968e+00 4.02 -1.951527298e+00 4.04 -1.861023109e+00 4.06 -1.773091430e+00 4.08 -1.687713252e+00 4.10 -1.604844333e+00 4.12 -1.524420430e+00 4.14 -1.446362768e+00 4.16 -1.370583509e+00 4.18 -1.296991049e+00 4.20 -1.225494938e+00 4.22 -1.156010288e+00 4.24 -1.088461518e+00 4.26 -1.022785350e+00 4.28 -9.589330065e-01 4.30 -8.968715591e-01 4.32 -8.365844668e-01 4.34 -7.780713323e-01 4.36 -7.213469547e-01 4.38 -6.664397781e-01 4.40 -6.133898494e-01 4.42 -5.622464162e-01 4.44 -5.130652989e-01 4.46 -4.659061702e-01 4.48 -4.208298713e-01 4.50 -3.778958803e-01 4.52 -3.371600335e-01 4.54 -2.986725825e-01 4.56 -2.624766474e-01 4.58 -2.286071054e-01 4.60 -1.970899325e-01 4.62 -1.679419943e-01 4.64 -1.411712650e-01 4.66 -1.167774338e-01 4.68 -9.475284914e-02 4.70 -7.508373693e-02 4.72 -5.775162418e-02 4.74 -4.273489515e-02 4.76 -3.001040622e-02 4.78 -1.955508749e-02 4.80 -1.134746334e-02 4.82 -5.369029873e-03 4.84 -1.605434846e-03 4.86 -4.741383918e-05 4.88 -1.854960092e-15 4.90 -1.854960092e-15 4.92 -1.854960092e-15 4.94 -1.854960092e-15 4.96 -1.854960092e-15 4.98 -1.854960092e-15 5.00 -1.854960092e-15 5.02 -1.854960092e-15 5.04 -1.854960092e-15 5.06 -1.854960092e-15 5.08 -1.854960092e-15 5.10 -1.854960092e-15 5.12 -1.854960092e-15 5.14 -1.854960092e-15 5.16 -1.854960092e-15 5.18 -1.854960092e-15 5.20 -1.854960092e-15 5.22 -1.854960092e-15 5.24 -1.854960092e-15 5.26 -1.854960092e-15 5.28 -1.854960092e-15 5.30 -1.854960092e-15 5.32 -1.854960092e-15 5.34 -1.854960092e-15 5.36 -1.854960092e-15 5.38 -1.854960092e-15 5.40 -1.854960092e-15 5.42 -1.854960092e-15 5.44 -1.854960092e-15 5.46 -1.854960092e-15 5.48 -1.854960092e-15 5.50 -1.854960092e-15 5.52 -1.854960092e-15 5.54 -1.854960092e-15 5.56 -1.854960092e-15 5.58 -1.854960092e-15 5.60 -1.854960092e-15 5.62 -1.854960092e-15 5.64 -1.854960092e-15 5.66 -1.854960092e-15 5.68 -1.854960092e-15 5.70 -1.854960092e-15 5.72 -1.854960092e-15 5.74 -1.854960092e-15 5.76 -1.854960092e-15 5.78 -1.854960092e-15 5.80 -1.854960092e-15 5.82 -1.854960092e-15 5.84 -1.854960092e-15 5.86 -1.854960092e-15 5.88 -1.854960092e-15 5.90 -1.854960092e-15 5.92 -1.854960092e-15 5.94 -1.854960092e-15 5.96 -1.854960092e-15 5.98 -1.854960092e-15 6.00 -1.854960092e-15