# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2021--Huang-X-Liu-L-Duan-X-et-al--Hf-Nb-Ta-Ti-Zr # implementation = 2021--Huang-X--Hf-Nb-Ta-Ti-Zr--LAMMPS--ipr1 # composition = Hf2Ta # 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 1.082173811e+03 0.92 1.022222618e+03 0.94 9.653691206e+02 0.96 9.114615762e+02 0.98 8.603553466e+02 1.00 8.119125780e+02 1.02 7.660018949e+02 1.04 7.224981076e+02 1.06 6.812819319e+02 1.08 6.422397224e+02 1.10 6.052632154e+02 1.12 5.702492850e+02 1.14 5.370997091e+02 1.16 5.057209454e+02 1.18 4.760239177e+02 1.20 4.479238120e+02 1.22 4.213398801e+02 1.24 3.961952541e+02 1.26 3.724167669e+02 1.28 3.499347823e+02 1.30 3.286830317e+02 1.32 3.085984586e+02 1.34 2.896210694e+02 1.36 2.716937919e+02 1.38 2.547623387e+02 1.40 2.387750780e+02 1.42 2.236829097e+02 1.44 2.094391464e+02 1.46 1.959994012e+02 1.48 1.833214792e+02 1.50 1.713652744e+02 1.52 1.600926714e+02 1.54 1.494674515e+02 1.56 1.394552025e+02 1.58 1.300232339e+02 1.60 1.211404941e+02 1.62 1.127774930e+02 1.64 1.049062273e+02 1.66 9.750010936e+01 1.68 9.053389953e+01 1.70 8.398364129e+01 1.72 7.782659940e+01 1.74 7.204120120e+01 1.76 6.660698022e+01 1.78 6.150452259e+01 1.80 5.671541602e+01 1.82 5.222220089e+01 1.84 4.800832381e+01 1.86 4.405809333e+01 1.88 4.035663754e+01 1.90 3.688986387e+01 1.92 3.364442067e+01 1.94 3.060766050e+01 1.96 2.776760540e+01 1.98 2.511291373e+01 2.00 2.263284830e+01 2.02 2.031724616e+01 2.04 1.815648978e+01 2.06 1.614147967e+01 2.08 1.426360832e+01 2.10 1.251473532e+01 2.12 1.088716374e+01 2.14 9.373617594e+00 2.16 7.967220351e+00 2.18 6.661474599e+00 2.20 5.450242567e+00 2.22 4.327727628e+00 2.24 3.288456746e+00 2.26 2.327263691e+00 2.28 1.439273133e+00 2.30 6.198855026e-01 2.32 -1.352374447e-01 2.34 -8.301863078e-01 2.36 -1.468817070e+00 2.38 -2.054763506e+00 2.40 -2.591448927e+00 2.42 -3.082097389e+00 2.44 -3.529744335e+00 2.46 -3.937246889e+00 2.48 -4.307308672e+00 2.50 -4.642475603e+00 2.52 -4.945040311e+00 2.54 -5.217287811e+00 2.56 -5.461317140e+00 2.58 -5.679099643e+00 2.60 -5.872486013e+00 2.62 -6.043212960e+00 2.64 -6.192909553e+00 2.66 -6.323103232e+00 2.68 -6.435225501e+00 2.70 -6.530617344e+00 2.72 -6.610534351e+00 2.74 -6.676151569e+00 2.76 -6.728568581e+00 2.78 -6.768820384e+00 2.80 -6.797879073e+00 2.82 -6.816651822e+00 2.84 -6.825984550e+00 2.86 -6.826665557e+00 2.88 -6.819428966e+00 2.90 -6.804957975e+00 2.92 -6.783887935e+00 2.94 -6.756809271e+00 2.96 -6.724270229e+00 2.98 -6.686770929e+00 3.00 -6.644713991e+00 3.02 -6.598449073e+00 3.04 -6.548304504e+00 3.06 -6.494588594e+00 3.08 -6.437590745e+00 3.10 -6.377582516e+00 3.12 -6.314818625e+00 3.14 -6.249537909e+00 3.16 -6.181964236e+00 3.18 -6.112307363e+00 3.20 -6.040763766e+00 3.22 -5.967517416e+00 3.24 -5.892740524e+00 3.26 -5.816594249e+00 3.28 -5.739229366e+00 3.30 -5.660786910e+00 3.32 -5.581398777e+00 3.34 -5.501188309e+00 3.36 -5.420270838e+00 3.38 -5.338754212e+00 3.40 -5.256739289e+00 3.42 -5.174320415e+00 3.44 -5.091585867e+00 3.46 -5.008618288e+00 3.48 -4.925495085e+00 3.50 -4.842288823e+00 3.52 -4.759067585e+00 3.54 -4.675895326e+00 3.56 -4.592832197e+00 3.58 -4.509934858e+00 3.60 -4.427256777e+00 3.62 -4.344848503e+00 3.64 -4.262757931e+00 3.66 -4.181030548e+00 3.68 -4.099709660e+00 3.70 -4.018836609e+00 3.72 -3.938450972e+00 3.74 -3.858590741e+00 3.76 -3.779292493e+00 3.78 -3.700591543e+00 3.80 -3.622522076e+00 3.82 -3.545117271e+00 3.84 -3.468409408e+00 3.86 -3.392429953e+00 3.88 -3.317209632e+00 3.90 -3.242778493e+00 3.92 -3.169165945e+00 3.94 -3.096400784e+00 3.96 -3.024511210e+00 3.98 -2.953524817e+00 4.00 -2.883468581e+00 4.02 -2.814368828e+00 4.04 -2.746251189e+00 4.06 -2.679140544e+00 4.08 -2.613060957e+00 4.10 -2.548035595e+00 4.12 -2.484086647e+00 4.14 -2.421235226e+00 4.16 -2.359501277e+00 4.18 -2.298903467e+00 4.20 -2.239459085e+00 4.22 -2.181183934e+00 4.24 -2.124092231e+00 4.26 -2.065344614e+00 4.28 -1.949087961e+00 4.30 -1.696435761e+00 4.32 -1.634585279e+00 4.34 -1.621024299e+00 4.36 -1.599783861e+00 4.38 -1.578799981e+00 4.40 -1.558067937e+00 4.42 -1.537583130e+00 4.44 -1.517341082e+00 4.46 -1.497337441e+00 4.48 -1.477567978e+00 4.50 -1.458028588e+00 4.52 -1.438715291e+00 4.54 -1.419624230e+00 4.56 -1.400751672e+00 4.58 -1.382094002e+00 4.60 -1.363647726e+00 4.62 -1.345409466e+00 4.64 -1.327375960e+00 4.66 -1.309544057e+00 4.68 -1.291910717e+00 4.70 -1.274473007e+00 4.72 -1.257228098e+00 4.74 -1.240173263e+00 4.76 -1.223305873e+00 4.78 -1.206623395e+00 4.80 -1.190123387e+00 4.82 -1.173803498e+00 4.84 -1.157661461e+00 4.86 -1.141695092e+00 4.88 -1.125902289e+00 4.90 -1.110281024e+00 4.92 -1.092583809e+00 4.94 -1.044071464e+00 4.96 -8.868015672e-01 4.98 -5.042879967e-01 5.00 -3.858242677e-22 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