# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2013--Ko-W-S-Lee-B-J--V-Pd-Y # implementation = 2013--Ko-W-S--V-Pd-Y--LAMMPS--ipr1 # composition = Pd2Y # 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 9.754128061e+01 1.06 9.418355766e+01 1.08 9.090749653e+01 1.10 8.771024230e+01 1.12 8.458937154e+01 1.14 8.154282504e+01 1.16 7.856885194e+01 1.18 7.566595735e+01 1.20 7.283285929e+01 1.22 7.006844829e+01 1.24 6.737175477e+01 1.26 6.474191831e+01 1.28 6.217816335e+01 1.30 5.967977626e+01 1.32 5.724608770e+01 1.34 5.487645586e+01 1.36 5.257025406e+01 1.38 5.032685895e+01 1.40 4.814564216e+01 1.42 4.602596233e+01 1.44 4.396715996e+01 1.46 4.196855241e+01 1.48 4.002943112e+01 1.50 3.814905888e+01 1.52 3.632666888e+01 1.54 3.456146364e+01 1.56 3.285261535e+01 1.58 3.119926607e+01 1.60 2.960052896e+01 1.62 2.805548931e+01 1.64 2.656320644e+01 1.66 2.512271527e+01 1.68 2.373302860e+01 1.70 2.239313900e+01 1.72 2.110202131e+01 1.74 1.985863471e+01 1.76 1.866192519e+01 1.78 1.751082778e+01 1.80 1.640426890e+01 1.82 1.534116850e+01 1.84 1.432044238e+01 1.86 1.334100414e+01 1.88 1.240176734e+01 1.90 1.150164730e+01 1.92 1.063956305e+01 1.94 9.814438944e+00 1.96 9.025206351e+00 1.98 8.270805123e+00 2.00 7.550185040e+00 2.02 6.862307057e+00 2.04 6.206144544e+00 2.06 5.580684333e+00 2.08 4.984927745e+00 2.10 4.417891445e+00 2.12 3.878608280e+00 2.14 3.366127957e+00 2.16 2.879517699e+00 2.18 2.417862767e+00 2.20 1.980266956e+00 2.22 1.565852974e+00 2.24 1.173762797e+00 2.26 8.031579179e-01 2.28 4.532195810e-01 2.30 1.231489228e-01 2.32 -1.878329081e-01 2.34 -4.804846995e-01 2.36 -7.555451513e-01 2.38 -1.013732906e+00 2.40 -1.255746602e+00 2.42 -1.482264976e+00 2.44 -1.693946984e+00 2.46 -1.891431961e+00 2.48 -2.075339799e+00 2.50 -2.246271159e+00 2.52 -2.404807695e+00 2.54 -2.551512307e+00 2.56 -2.686930096e+00 2.58 -2.811930737e+00 2.60 -2.927545411e+00 2.62 -3.032152557e+00 2.64 -3.127471561e+00 2.66 -3.213958920e+00 2.68 -3.292054549e+00 2.70 -3.362182136e+00 2.72 -3.424749495e+00 2.74 -3.480148944e+00 2.76 -3.528757662e+00 2.78 -3.570938077e+00 2.80 -3.607038234e+00 2.82 -3.637392179e+00 2.84 -3.662320337e+00 2.86 -3.682129895e+00 2.88 -3.697115182e+00 2.90 -3.707558044e+00 2.92 -3.713728226e+00 2.94 -3.715883743e+00 2.96 -3.714271253e+00 2.98 -3.709126421e+00 3.00 -3.700674285e+00 3.02 -3.689129614e+00 3.04 -3.674697256e+00 3.06 -3.657572494e+00 3.08 -3.637941377e+00 3.10 -3.615981062e+00 3.12 -3.591860139e+00 3.14 -3.565738954e+00 3.16 -3.537769921e+00 3.18 -3.508097829e+00 3.20 -3.476860143e+00 3.22 -3.444187295e+00 3.24 -3.410202967e+00 3.26 -3.375024368e+00 3.28 -3.338762504e+00 3.30 -3.301522433e+00 3.32 -3.263403525e+00 3.34 -3.224499702e+00 3.36 -3.184899677e+00 3.38 -3.144687182e+00 3.40 -3.103941191e+00 3.42 -3.062736132e+00 3.44 -3.021142098e+00 3.46 -2.979225040e+00 3.48 -2.937046964e+00 3.50 -2.894666114e+00 3.52 -2.852137149e+00 3.54 -2.809511316e+00 3.56 -2.766836614e+00 3.58 -2.724157951e+00 3.60 -2.681517295e+00 3.62 -2.638945327e+00 3.64 -2.594590164e+00 3.66 -2.534577964e+00 3.68 -2.469744700e+00 3.70 -2.428155183e+00 3.72 -2.386806293e+00 3.74 -2.345722610e+00 3.76 -2.304926819e+00 3.78 -2.264439815e+00 3.80 -2.224280798e+00 3.82 -2.184467364e+00 3.84 -2.145015589e+00 3.86 -2.105940118e+00 3.88 -2.067254239e+00 3.90 -2.028969959e+00 3.92 -1.991098081e+00 3.94 -1.953648266e+00 3.96 -1.916629104e+00 3.98 -1.880048172e+00 4.00 -1.843912096e+00 4.02 -1.808226609e+00 4.04 -1.772996599e+00 4.06 -1.738226164e+00 4.08 -1.703918663e+00 4.10 -1.670076757e+00 4.12 -1.636702456e+00 4.14 -1.603797158e+00 4.16 -1.571361692e+00 4.18 -1.539396355e+00 4.20 -1.507900944e+00 4.22 -1.476874794e+00 4.24 -1.446316807e+00 4.26 -1.416225486e+00 4.28 -1.386598959e+00 4.30 -1.357435010e+00 4.32 -1.328731102e+00 4.34 -1.300484406e+00 4.36 -1.272691817e+00 4.38 -1.245349984e+00 4.40 -1.218455322e+00 4.42 -1.192004040e+00 4.44 -1.165992152e+00 4.46 -1.140415499e+00 4.48 -1.115269765e+00 4.50 -1.090550490e+00 4.52 -1.066253087e+00 4.54 -1.042372853e+00 4.56 -1.018904986e+00 4.58 -9.958445927e-01 4.60 -9.731867025e-01 4.62 -9.509262777e-01 4.64 -9.290582232e-01 4.66 -9.075773963e-01 4.68 -8.864786150e-01 4.70 -8.657566667e-01 4.72 -8.454063157e-01 4.74 -8.254223106e-01 4.76 -8.057993907e-01 4.78 -7.865322926e-01 4.80 -7.676157558e-01 4.82 -7.490445284e-01 4.84 -7.308133717e-01 4.86 -7.129170655e-01 4.88 -6.953504118e-01 4.90 -6.781082392e-01 4.92 -6.611854066e-01 4.94 -6.445768064e-01 4.96 -6.282773678e-01 4.98 -6.122820594e-01 5.00 -5.965858923e-01 5.02 -5.811839222e-01 5.04 -5.660712513e-01 5.06 -5.512430310e-01 5.08 -5.366944630e-01 5.10 -5.224208013e-01 5.12 -5.084150191e-01 5.14 -4.945180535e-01 5.16 -4.800860466e-01 5.18 -4.645808992e-01 5.20 -4.502094375e-01 5.22 -4.376530548e-01 5.24 -4.253351915e-01 5.26 -4.132516537e-01 5.28 -4.013983075e-01 5.30 -3.897710791e-01 5.32 -3.783659552e-01 5.34 -3.671789828e-01 5.36 -3.562062691e-01 5.38 -3.454439817e-01 5.40 -3.348883484e-01 5.42 -3.245356568e-01 5.44 -3.143822541e-01 5.46 -3.044245471e-01 5.48 -2.946590014e-01 5.50 -2.850821414e-01 5.52 -2.756905495e-01 5.54 -2.664808661e-01 5.56 -2.574497887e-01 5.58 -2.485940719e-01 5.60 -2.399105260e-01 5.62 -2.313960175e-01 5.64 -2.230474678e-01 5.66 -2.148618528e-01 5.68 -2.068362024e-01 5.70 -1.989675997e-01 5.72 -1.912531806e-01 5.74 -1.836901331e-01 5.76 -1.762756963e-01 5.78 -1.690071602e-01 5.80 -1.618818651e-01 5.82 -1.548972002e-01 5.84 -1.480506039e-01 5.86 -1.413395625e-01 5.88 -1.347616096e-01 5.90 -1.283143257e-01 5.92 -1.223925340e-01 5.94 -1.219425646e-01 5.96 -1.337178554e-01 5.98 -1.234401934e-01 6.00 -4.896611785e-22