# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2013--Hale-L-M-Wong-B-M-Zimmerman-J-A-Zhou-X-W--Pd-Ag-H-Morse # implementation = 2013--Hale-L-M--Pd-Ag-H-Morse--LAMMPS--ipr1 # composition = Ag2Pd # 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 2.937865775e+03 0.94 2.706934539e+03 0.96 2.493183183e+03 0.98 2.296234901e+03 1.00 2.115778799e+03 1.02 1.949897181e+03 1.04 1.797189502e+03 1.06 1.655354660e+03 1.08 1.523265081e+03 1.10 1.400077151e+03 1.12 1.283898879e+03 1.14 1.173964629e+03 1.16 1.069635488e+03 1.18 9.700114284e+02 1.20 8.745006616e+02 1.22 7.832609112e+02 1.24 6.969896742e+02 1.26 6.152101619e+02 1.28 5.381900083e+02 1.30 4.663021359e+02 1.32 3.995927497e+02 1.34 3.378339933e+02 1.36 2.806068319e+02 1.38 2.275836423e+02 1.40 1.783900402e+02 1.42 1.326709464e+02 1.44 9.025490527e+01 1.46 6.035457352e+01 1.48 5.228898918e+01 1.50 4.831759375e+01 1.52 4.500675606e+01 1.54 4.197050133e+01 1.56 3.910888669e+01 1.58 3.640642419e+01 1.60 3.385976403e+01 1.62 3.146400253e+01 1.64 2.921182767e+01 1.66 2.709743526e+01 1.68 2.511375753e+01 1.70 2.325394114e+01 1.72 2.150840917e+01 1.74 1.986741188e+01 1.76 1.832389100e+01 1.78 1.687327321e+01 1.80 1.550945412e+01 1.82 1.422655750e+01 1.84 1.302012995e+01 1.86 1.188647575e+01 1.88 1.082070125e+01 1.90 9.814984825e+00 1.92 8.869587431e+00 1.94 7.979767106e+00 1.96 7.142089638e+00 1.98 6.353431002e+00 2.00 5.611040553e+00 2.02 4.912842428e+00 2.04 4.257080523e+00 2.06 3.642055898e+00 2.08 3.066361382e+00 2.10 2.528739132e+00 2.12 2.027745309e+00 2.14 1.561113591e+00 2.16 1.126743543e+00 2.18 7.229530946e-01 2.20 3.482202331e-01 2.22 2.138109763e-03 2.24 -3.163442914e-01 2.26 -6.085056985e-01 2.28 -8.756328098e-01 2.30 -1.119225165e+00 2.32 -1.341165919e+00 2.34 -1.541346069e+00 2.36 -1.721201163e+00 2.38 -1.882002469e+00 2.40 -2.025011799e+00 2.42 -2.151458865e+00 2.44 -2.262797938e+00 2.46 -2.360333680e+00 2.48 -2.444948934e+00 2.50 -2.517339747e+00 2.52 -2.578169925e+00 2.54 -2.628084760e+00 2.56 -2.667706617e+00 2.58 -2.697642084e+00 2.60 -2.718484931e+00 2.62 -2.730816076e+00 2.64 -2.735201808e+00 2.66 -2.732196002e+00 2.68 -2.722348478e+00 2.70 -2.706219170e+00 2.72 -2.684396843e+00 2.74 -2.657515575e+00 2.76 -2.626252439e+00 2.78 -2.591274758e+00 2.80 -2.553070059e+00 2.82 -2.511943919e+00 2.84 -2.468408035e+00 2.86 -2.422940166e+00 2.88 -2.375999327e+00 2.90 -2.328025824e+00 2.92 -2.279434904e+00 2.94 -2.230604541e+00 2.96 -2.181862110e+00 2.98 -2.133475623e+00 3.00 -2.085652378e+00 3.02 -2.038543620e+00 3.04 -1.992250701e+00 3.06 -1.946833125e+00 3.08 -1.902318363e+00 3.10 -1.858712511e+00 3.12 -1.816012920e+00 3.14 -1.774214235e+00 3.16 -1.733228769e+00 3.18 -1.693108736e+00 3.20 -1.654006767e+00 3.22 -1.616157740e+00 3.24 -1.579901929e+00 3.26 -1.545712848e+00 3.28 -1.513828032e+00 3.30 -1.481723456e+00 3.32 -1.450080047e+00 3.34 -1.418930426e+00 3.36 -1.388321452e+00 3.38 -1.358305998e+00 3.40 -1.328937943e+00 3.42 -1.300264889e+00 3.44 -1.272320135e+00 3.46 -1.245116236e+00 3.48 -1.218642254e+00 3.50 -1.192865594e+00 3.52 -1.167737679e+00 3.54 -1.143201505e+00 3.56 -1.119198924e+00 3.58 -1.095676200e+00 3.60 -1.072587284e+00 3.62 -1.049895064e+00 3.64 -1.027571162e+00 3.66 -1.005594957e+00 3.68 -9.839522934e-01 3.70 -9.626334764e-01 3.72 -9.416300241e-01 3.74 -9.209336441e-01 3.76 -9.005362702e-01 3.78 -8.804301332e-01 3.80 -8.606078237e-01 3.82 -8.410623524e-01 3.84 -8.217872196e-01 3.86 -8.027764631e-01 3.88 -7.840247223e-01 3.90 -7.655272721e-01 3.92 -7.472800688e-01 3.94 -7.292797705e-01 3.96 -7.115237471e-01 3.98 -6.940100946e-01 4.00 -6.767375926e-01 4.02 -6.597057073e-01 4.04 -6.429145150e-01 4.06 -6.263646486e-01 4.08 -6.100572365e-01 4.10 -5.939937721e-01 4.12 -5.781760377e-01 4.14 -5.626059806e-01 4.16 -5.472855689e-01 4.18 -5.322166748e-01 4.20 -5.174007195e-01 4.22 -5.027747339e-01 4.24 -4.882796296e-01 4.26 -4.739241327e-01 4.28 -4.597158680e-01 4.30 -4.456614655e-01 4.32 -4.317664630e-01 4.34 -4.180352635e-01 4.36 -4.044711170e-01 4.38 -3.910761231e-01 4.40 -3.778512749e-01 4.42 -3.647965464e-01 4.44 -3.519110220e-01 4.46 -3.391930582e-01 4.48 -3.266404961e-01 4.50 -3.142509149e-01 4.52 -3.020219228e-01 4.54 -2.899514838e-01 4.56 -2.780382915e-01 4.58 -2.662821724e-01 4.60 -2.546845090e-01 4.62 -2.432486695e-01 4.64 -2.319804264e-01 4.66 -2.208883375e-01 4.68 -2.099840387e-01 4.70 -1.992824026e-01 4.72 -1.888014981e-01 4.74 -1.785622905e-01 4.76 -1.685880336e-01 4.78 -1.589033257e-01 4.80 -1.495328540e-01 4.82 -1.404999440e-01 4.84 -1.318250117e-01 4.86 -1.235238389e-01 4.88 -1.156065819e-01 4.90 -1.080769942e-01 4.92 -1.009321879e-01 4.94 -9.416291965e-02 4.96 -8.775430886e-02 4.98 -8.168466276e-02 5.00 -7.592739744e-02 5.02 -7.046052302e-02 5.04 -6.526084204e-02 5.06 -6.030528659e-02 5.08 -5.557258377e-02 5.10 -5.104491654e-02 5.12 -4.670957245e-02 5.14 -4.256053099e-02 5.16 -3.859988157e-02 5.18 -3.483906795e-02 5.20 -3.129937238e-02 5.22 -2.801062247e-02 5.24 -2.500932414e-02 5.26 -2.233462748e-02 5.28 -2.002164498e-02 5.30 -1.809093970e-02 5.32 -1.653291357e-02 5.34 -1.528558268e-02 5.36 -1.416299309e-02 5.38 -1.306337587e-02 5.40 -1.202583727e-02 5.42 -1.104845519e-02 5.44 -1.012896863e-02 5.46 -9.265032765e-03 5.48 -8.454237082e-03 5.50 -7.694131329e-03 5.52 -6.982259098e-03 5.54 -6.316197457e-03 5.56 -5.693599971e-03 5.58 -5.112239215e-03 5.60 -4.570044371e-03 5.62 -4.065129568e-03 5.64 -3.595809499e-03 5.66 -3.160600621e-03 5.68 -2.758208144e-03 5.70 -2.387500919e-03 5.72 -2.047477923e-03 5.74 -1.737230641e-03 5.76 -1.455905559e-03 5.78 -1.202670328e-03 5.80 -9.766859681e-04 5.82 -7.770863079e-04 5.84 -6.029647558e-04 5.86 -4.533677196e-04 5.88 -3.272935287e-04 5.90 -2.236954748e-04 5.92 -1.414876492e-04 5.94 -7.955243753e-05 5.96 -3.674871797e-05 5.98 -1.192028946e-05 6.00 -3.902733333e-06