# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2018--Jeong-G-U-Park-C-S-Do-H-S-et-al--Pd-Ti # implementation = 2018--Jeong-G-U--Pd-Ti--LAMMPS--ipr1 # composition = PdTi # 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 B1--NaCl--rock-s B1--NaCl--rock-s B2--CsCl B2--CsCl B3--ZnS--cubic-z B3--ZnS--cubic-z L1_0--AuCu L1_0--AuCu 0.50 nan nan nan nan nan nan nan nan 0.52 nan nan nan nan nan nan nan nan 0.54 nan nan nan nan nan nan nan nan 0.56 nan nan nan nan nan nan nan nan 0.58 nan nan nan nan nan nan nan nan 0.60 nan nan nan nan nan nan nan nan 0.62 nan nan nan nan nan nan nan nan 0.64 nan nan nan nan nan nan nan nan 0.66 nan nan nan nan nan nan nan nan 0.68 nan nan nan nan nan nan nan nan 0.70 nan nan nan nan nan nan nan nan 0.72 nan nan nan nan 8.982728140e+01 8.982728140e+01 nan nan 0.74 nan nan nan nan 9.142162910e+01 9.142162910e+01 nan nan 0.76 nan nan nan nan 9.237142441e+01 9.237142441e+01 nan nan 0.78 nan nan nan nan 9.275232833e+01 9.275232833e+01 nan nan 0.80 nan nan nan nan 9.263313426e+01 9.263313426e+01 nan nan 0.82 nan nan nan nan 9.207632073e+01 9.207632073e+01 nan nan 0.84 1.866906162e+02 1.866906162e+02 nan nan 9.113856264e+01 9.113856264e+01 nan nan 0.86 1.823706543e+02 1.823706543e+02 nan nan 8.987120416e+01 8.987120416e+01 nan nan 0.88 1.777440199e+02 1.777440199e+02 nan nan 8.832069586e+01 8.832069586e+01 nan nan 0.90 1.728680404e+02 1.728680404e+02 nan nan 8.652899875e+01 8.652899875e+01 nan nan 0.92 1.677941234e+02 1.677941234e+02 5.528154116e+02 5.528154116e+02 8.453395750e+01 8.453395750e+01 nan nan 0.94 1.625682634e+02 1.625682634e+02 5.211507906e+02 5.211507906e+02 8.236964520e+01 8.236964520e+01 5.156192215e+02 5.156192215e+02 0.96 1.572315084e+02 1.572315084e+02 4.911904336e+02 4.911904336e+02 8.006668162e+01 8.006668162e+01 4.884478111e+02 4.884478111e+02 0.98 1.518203902e+02 1.518203902e+02 4.628459039e+02 4.628459039e+02 7.765252691e+01 7.765252691e+01 4.625195252e+02 4.625195252e+02 1.00 1.463673217e+02 1.463673217e+02 4.360332363e+02 4.360332363e+02 7.515175258e+01 7.515175258e+01 4.377887926e+02 4.377887926e+02 1.02 1.409009618e+02 1.409009618e+02 4.106727152e+02 4.106727152e+02 7.258629136e+01 7.258629136e+01 4.142108062e+02 4.142108062e+02 1.04 1.354465522e+02 1.354465522e+02 3.866886644e+02 3.866886644e+02 6.997566749e+01 6.997566749e+01 3.917416039e+02 3.917416039e+02 1.06 1.300262272e+02 1.300262272e+02 3.640092465e+02 3.640092465e+02 6.733720893e+01 6.733720893e+01 3.703381377e+02 3.703381377e+02 1.08 1.246592986e+02 1.246592986e+02 3.425662725e+02 3.425662725e+02 6.468624281e+01 6.468624281e+01 3.499583309e+02 3.499583309e+02 1.10 1.193625173e+02 1.193625173e+02 3.222950204e+02 3.222950204e+02 6.203627529e+01 6.203627529e+01 3.305611243e+02 3.305611243e+02 1.12 1.141503144e+02 1.141503144e+02 3.031340629e+02 3.031340629e+02 5.939915704e+01 5.939915704e+01 3.121065136e+02 3.121065136e+02 1.14 1.090350223e+02 1.090350223e+02 2.850251031e+02 2.850251031e+02 5.678523552e+01 5.678523552e+01 2.945555783e+02 2.945555783e+02 1.16 1.040270771e+02 1.040270771e+02 2.679128185e+02 2.679128185e+02 5.420349478e+01 5.420349478e+01 2.778705029e+02 2.778705029e+02 1.18 9.913520503e+01 9.913520503e+01 2.517447130e+02 2.517447130e+02 5.166168399e+01 5.166168399e+01 2.620145914e+02 2.620145914e+02 1.20 9.436659315e+01 9.436659315e+01 2.364709752e+02 2.364709752e+02 4.916643542e+01 4.916643542e+01 2.469522760e+02 2.469522760e+02 1.22 8.972704522e+01 8.972704522e+01 2.220443446e+02 2.220443446e+02 4.672337264e+01 4.672337264e+01 2.326491201e+02 2.326491201e+02 1.24 8.522112493e+01 8.522112493e+01 2.084199839e+02 2.084199839e+02 4.433720980e+01 4.433720980e+01 2.190718173e+02 2.190718173e+02 1.26 8.085228665e+01 8.085228665e+01 1.955553574e+02 1.955553574e+02 4.201184252e+01 4.201184252e+01 2.061881850e+02 2.061881850e+02 1.28 7.662299495e+01 7.662299495e+01 1.834101156e+02 1.834101156e+02 3.975043120e+01 3.975043120e+01 1.939671561e+02 1.939671561e+02 1.30 7.253483374e+01 7.253483374e+01 1.719459860e+02 1.719459860e+02 3.755547719e+01 3.755547719e+01 1.823787659e+02 1.823787659e+02 1.32 6.858860582e+01 6.858860582e+01 1.611266680e+02 1.611266680e+02 3.542889241e+01 3.542889241e+01 1.713941372e+02 1.713941372e+02 1.34 6.478442367e+01 6.478442367e+01 1.509177341e+02 1.509177341e+02 3.337206306e+01 3.337206306e+01 1.609854630e+02 1.609854630e+02 1.36 6.112179197e+01 6.112179197e+01 1.412865357e+02 1.412865357e+02 3.138590762e+01 3.138590762e+01 1.511259864e+02 1.511259864e+02 1.38 5.759968284e+01 5.759968284e+01 1.322021131e+02 1.322021131e+02 2.947092989e+01 2.947092989e+01 1.417899801e+02 1.417899801e+02 1.40 5.421660401e+01 5.421660401e+01 1.236351105e+02 1.236351105e+02 2.762726718e+01 2.762726718e+01 1.329527231e+02 1.329527231e+02 1.42 5.097066080e+01 5.097066080e+01 1.155576948e+02 1.155576948e+02 2.585473427e+01 2.585473427e+01 1.245904772e+02 1.245904772e+02 1.44 4.785961219e+01 4.785961219e+01 1.079434790e+02 1.079434790e+02 2.415286330e+01 2.415286330e+01 1.166804621e+02 1.166804621e+02 1.46 4.488092161e+01 4.488092161e+01 1.007674483e+02 1.007674483e+02 2.252094007e+01 2.252094007e+01 1.092008299e+02 1.092008299e+02 1.48 4.203180282e+01 4.203180282e+01 9.400589126e+01 9.400589126e+01 2.095803687e+01 2.095803687e+01 1.021306392e+02 1.021306392e+02 1.50 3.930926126e+01 3.930926126e+01 8.763633321e+01 8.763633321e+01 1.946304228e+01 1.946304228e+01 9.544982832e+01 9.544982832e+01 1.52 3.671013127e+01 3.671013127e+01 8.163747360e+01 8.163747360e+01 1.803468812e+01 1.803468812e+01 8.913918885e+01 8.913918885e+01 1.54 3.423110963e+01 3.423110963e+01 7.598912624e+01 7.598912624e+01 1.667157373e+01 1.667157373e+01 8.318033880e+01 8.318033880e+01 1.56 3.186878548e+01 3.186878548e+01 7.067216258e+01 7.067216258e+01 1.537218793e+01 1.537218793e+01 7.755569573e+01 7.755569573e+01 1.58 2.961966724e+01 2.961966724e+01 6.566845775e+01 6.566845775e+01 1.413492876e+01 1.413492876e+01 7.224845010e+01 7.224845010e+01 1.60 2.748020650e+01 2.748020650e+01 6.096083944e+01 6.096083944e+01 1.295812117e+01 1.295812117e+01 6.724253878e+01 6.724253878e+01 1.62 2.544681941e+01 2.544681941e+01 5.653303909e+01 5.653303909e+01 1.184003291e+01 1.184003291e+01 6.252261874e+01 6.252261874e+01 1.64 2.351590549e+01 2.351590549e+01 5.236964576e+01 5.236964576e+01 1.077888875e+01 1.077888875e+01 5.807404125e+01 5.807404125e+01 1.66 2.168386441e+01 2.168386441e+01 4.845606216e+01 4.845606216e+01 9.772883133e+00 9.772883133e+00 5.388282630e+01 5.388282630e+01 1.68 1.994711068e+01 1.994711068e+01 4.477846294e+01 4.477846294e+01 8.820191423e+00 8.820191423e+00 4.993563761e+01 4.993563761e+01 1.70 1.830208650e+01 1.830208650e+01 4.132375501e+01 4.132375501e+01 7.918979906e+00 7.918979906e+00 4.621975807e+01 4.621975807e+01 1.72 1.674527304e+01 1.674527304e+01 3.807953998e+01 3.807953998e+01 7.067414594e+00 7.067414594e+00 4.272306570e+01 4.272306570e+01 1.74 1.527320016e+01 1.527320016e+01 3.503407830e+01 3.503407830e+01 6.263668979e+00 6.263668979e+00 3.943401015e+01 3.943401015e+01 1.76 1.388245478e+01 1.388245478e+01 3.217625537e+01 3.217625537e+01 5.505930825e+00 5.505930825e+00 3.634158988e+01 3.634158988e+01 1.78 1.256968800e+01 1.256968800e+01 2.949554928e+01 2.949554928e+01 4.792408073e+00 4.792408073e+00 3.343532977e+01 3.343532977e+01 1.80 1.133162118e+01 1.133162118e+01 2.698200015e+01 2.698200015e+01 4.121333961e+00 4.121333961e+00 3.070525955e+01 3.070525955e+01 1.82 1.016505096e+01 1.016505096e+01 2.462618109e+01 2.462618109e+01 3.490971409e+00 3.490971409e+00 2.814189266e+01 2.814189266e+01 1.84 9.066853331e+00 9.066853331e+00 2.241917055e+01 2.241917055e+01 2.899616769e+00 2.899616769e+00 2.573620584e+01 2.573620584e+01 1.86 8.033987026e+00 8.033987026e+00 2.035252613e+01 2.035252613e+01 2.345602965e+00 2.345602965e+00 2.347961936e+01 2.347961936e+01 1.88 7.063496054e+00 7.063496054e+00 1.841825968e+01 1.841825968e+01 1.827302112e+00 1.827302112e+00 2.136397787e+01 2.136397787e+01 1.90 6.152511654e+00 6.152511654e+00 1.660881365e+01 1.660881365e+01 1.343127654e+00 1.343127654e+00 1.938153182e+01 1.938153182e+01 1.92 5.298253642e+00 5.298253642e+00 1.491703870e+01 1.491703870e+01 8.915360613e-01 8.915360613e-01 1.752491962e+01 1.752491962e+01 1.94 4.498031253e+00 4.498031253e+00 1.333617235e+01 1.333617235e+01 4.710281488e-01 4.710281488e-01 1.578715036e+01 1.578715036e+01 1.96 3.749243510e+00 3.749243510e+00 1.185981884e+01 1.185981884e+01 8.015003752e-02 8.015003752e-02 1.416158712e+01 1.416158712e+01 1.98 3.049379200e+00 3.049379200e+00 1.048192986e+01 1.048192986e+01 -2.825061922e-01 -2.825061922e-01 1.264193095e+01 1.264193095e+01 2.00 2.396016486e+00 2.396016486e+00 9.196786431e+00 9.196786431e+00 -6.183021290e-01 -6.183021290e-01 1.122220538e+01 1.122220538e+01 2.02 1.786822203e+00 1.786822203e+00 7.998981559e+00 7.998981559e+00 -9.285529075e-01 -9.285529075e-01 9.896741596e+00 9.896741596e+00 2.04 1.219550889e+00 1.219550889e+00 6.883403880e+00 6.883403880e+00 -1.214527309e+00 -1.214527309e+00 8.660164120e+00 8.660164120e+00 2.06 6.920435749e-01 6.920435749e-01 5.845222093e+00 5.845222093e+00 -1.477448057e+00 -1.477448057e+00 7.507377062e+00 7.507377062e+00 2.08 2.022263659e-01 2.022263659e-01 4.879870194e+00 4.879870194e+00 -1.718492295e+00 -1.718492295e+00 6.433550940e+00 6.433550940e+00 2.10 -2.518911419e-01 -2.518911419e-01 3.983033477e+00 3.983033477e+00 -1.938792211e+00 -1.938792211e+00 5.434110017e+00 5.434110017e+00 2.12 -6.722175982e-01 -6.722175982e-01 3.150635247e+00 3.150635247e+00 -2.139435807e+00 -2.139435807e+00 4.504720166e+00 4.504720166e+00 2.14 -1.060581756e+00 -1.060581756e+00 2.378824217e+00 2.378824217e+00 -2.321467789e+00 -2.321467789e+00 3.641277223e+00 3.641277223e+00 2.16 -1.418734429e+00 -1.418734429e+00 1.663962552e+00 1.663962552e+00 -2.485890556e+00 -2.485890556e+00 2.839895841e+00 2.839895841e+00 2.18 -1.748350532e+00 -1.748350532e+00 1.002614531e+00 1.002614531e+00 -2.633665299e+00 -2.633665299e+00 2.096898812e+00 2.096898812e+00 2.20 -2.051031181e+00 -2.051031181e+00 3.915357929e-01 3.915357929e-01 -2.765713164e+00 -2.765713164e+00 1.408806849e+00 1.408806849e+00 2.22 -2.328305845e+00 -2.328305845e+00 -1.723368635e-01 -1.723368635e-01 -2.882916498e+00 -2.882916498e+00 7.723288116e-01 7.723288116e-01 2.24 -2.581634528e+00 -2.581634528e+00 -6.918951518e-01 -6.918951518e-01 -2.986120157e+00 -2.986120157e+00 1.843523599e-01 1.843523599e-01 2.26 -2.812409969e+00 -2.812409969e+00 -1.169868467e+00 -1.169868467e+00 -3.076132856e+00 -3.076132856e+00 -3.580649808e-01 -3.580649808e-01 2.28 -3.021959860e+00 -3.021959860e+00 -1.608832585e+00 -1.608832585e+00 -3.153728576e+00 -3.153728576e+00 -8.577043521e-01 -8.577043521e-01 2.30 -3.211549055e+00 -3.211549055e+00 -2.011217903e+00 -2.011217903e+00 -3.219648002e+00 -3.219648002e+00 -1.317193712e+00 -1.317193712e+00 2.32 -3.382381775e+00 -3.382381775e+00 -2.379317258e+00 -2.379317258e+00 -3.274599985e+00 -3.274599985e+00 -1.739015612e+00 -1.739015612e+00 2.34 -3.535603789e+00 -3.535603789e+00 -2.715293334e+00 -2.715293334e+00 -3.319263032e+00 -3.319263032e+00 -2.125514622e+00 -2.125514622e+00 2.36 -3.672304582e+00 -3.672304582e+00 -3.021185689e+00 -3.021185689e+00 -3.354286799e+00 -3.354286799e+00 -2.478904404e+00 -2.478904404e+00 2.38 -3.793519489e+00 -3.793519489e+00 -3.298917406e+00 -3.298917406e+00 -3.380293598e+00 -3.380293598e+00 -2.801274466e+00 -2.801274466e+00 2.40 -3.900231786e+00 -3.900231786e+00 -3.550301404e+00 -3.550301404e+00 -3.397879886e+00 -3.397879886e+00 -3.094596594e+00 -3.094596594e+00 2.42 -3.993374758e+00 -3.993374758e+00 -3.777046418e+00 -3.777046418e+00 -3.407617747e+00 -3.407617747e+00 -3.360730978e+00 -3.360730978e+00 2.44 -4.073833715e+00 -4.073833715e+00 -3.980762661e+00 -3.980762661e+00 -3.410056335e+00 -3.410056335e+00 -3.601432050e+00 -3.601432050e+00 2.46 -4.142447964e+00 -4.142447964e+00 -4.162967195e+00 -4.162967195e+00 -3.405723285e+00 -3.405723285e+00 -3.818354042e+00 -3.818354042e+00 2.48 -4.200012733e+00 -4.200012733e+00 -4.325089013e+00 -4.325089013e+00 -3.395126064e+00 -3.395126064e+00 -4.013056275e+00 -4.013056275e+00 2.50 -4.247281049e+00 -4.247281049e+00 -4.468473859e+00 -4.468473859e+00 -3.378753250e+00 -3.378753250e+00 -4.187008190e+00 -4.187008190e+00 2.52 -4.284965561e+00 -4.284965561e+00 -4.594388792e+00 -4.594388792e+00 -3.357075725e+00 -3.357075725e+00 -4.341594138e+00 -4.341594138e+00 2.54 -4.313740312e+00 -4.313740312e+00 -4.704026506e+00 -4.704026506e+00 -3.330547764e+00 -3.330547764e+00 -4.478117931e+00 -4.478117931e+00 2.56 -4.334242459e+00 -4.334242459e+00 -4.798509429e+00 -4.798509429e+00 -3.299607996e+00 -3.299607996e+00 -4.597807166e+00 -4.597807166e+00 2.58 -4.347073933e+00 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