# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2004--Zhou-X-W-Johnson-R-A-Wadley-H-N-G--Cu-Ag-Au-Ni-Pd-Pt-Al-Pb-Fe-Mo-Ta-W-Mg-Co-Ti-Zr # implementation = 2004--Zhou-X-W--Cu-Ag-Au-Ni-Pd-Pt-Al-Pb-Fe-Mo-Ta-W-Mg-Co-Ti-Zr--LAMMPS--ipr1 # composition = PtTaZr2 # 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 2024-04-11 r L2_1--AlCu2Mn--h L2_1--AlCu2Mn--h 0.50 nan nan 0.52 nan nan 0.54 nan nan 0.56 nan nan 0.58 nan nan 0.60 nan nan 0.62 nan nan 0.64 nan nan 0.66 nan nan 0.68 nan nan 0.70 nan nan 0.72 nan nan 0.74 nan nan 0.76 nan nan 0.78 nan nan 0.80 nan nan 0.82 nan nan 0.84 nan nan 0.86 nan nan 0.88 nan nan 0.90 nan nan 0.92 nan nan 0.94 nan nan 0.96 nan nan 0.98 nan nan 1.00 nan nan 1.02 nan nan 1.04 nan nan 1.06 nan nan 1.08 nan nan 1.10 nan nan 1.12 nan nan 1.14 nan nan 1.16 nan nan 1.18 nan nan 1.20 nan nan 1.22 nan nan 1.24 nan nan 1.26 nan nan 1.28 4.761439683e+02 4.761439683e+02 1.30 4.452791171e+02 4.452791171e+02 1.32 4.164970196e+02 4.164970196e+02 1.34 3.896359452e+02 3.896359452e+02 1.36 3.645504860e+02 3.645504860e+02 1.38 3.411066021e+02 3.411066021e+02 1.40 3.191788969e+02 3.191788969e+02 1.42 2.986525596e+02 2.986525596e+02 1.44 2.794269266e+02 2.794269266e+02 1.46 2.614161114e+02 2.614161114e+02 1.48 2.445461232e+02 2.445461232e+02 1.50 2.287507819e+02 2.287507819e+02 1.52 2.139678357e+02 2.139678357e+02 1.54 2.001355483e+02 2.001355483e+02 1.56 1.871910180e+02 1.871910180e+02 1.58 1.750701902e+02 1.750701902e+02 1.60 1.637095171e+02 1.637095171e+02 1.62 1.530482222e+02 1.530482222e+02 1.64 1.430306234e+02 1.430306234e+02 1.66 1.336075707e+02 1.336075707e+02 1.68 1.247369803e+02 1.247369803e+02 1.70 1.163832849e+02 1.163832849e+02 1.72 1.085159693e+02 1.085159693e+02 1.74 1.011075572e+02 1.011075572e+02 1.76 9.413177445e+01 9.413177445e+01 1.78 8.756253131e+01 8.756253131e+01 1.80 8.137403974e+01 8.137403974e+01 1.82 7.554150875e+01 7.554150875e+01 1.84 7.004214216e+01 7.004214216e+01 1.86 6.485567389e+01 6.485567389e+01 1.88 5.996420929e+01 5.996420929e+01 1.90 5.535152370e+01 5.535152370e+01 1.92 5.100235440e+01 5.100235440e+01 1.94 4.690180047e+01 4.690180047e+01 1.96 4.303526844e+01 4.303526844e+01 1.98 3.938852051e+01 3.938852051e+01 2.00 3.594780606e+01 3.594780606e+01 2.02 3.270028158e+01 3.270028158e+01 2.04 2.963634123e+01 2.963634123e+01 2.06 2.674962951e+01 2.674962951e+01 2.08 2.406432555e+01 2.406432555e+01 2.10 2.157563235e+01 2.157563235e+01 2.12 1.926992320e+01 1.926992320e+01 2.14 1.713464913e+01 1.713464913e+01 2.16 1.515799747e+01 1.515799747e+01 2.18 1.332871034e+01 1.332871034e+01 2.20 1.163609273e+01 1.163609273e+01 2.22 1.007008984e+01 1.007008984e+01 2.24 8.621375012e+00 8.621375012e+00 2.26 7.281392576e+00 7.281392576e+00 2.28 6.042335617e+00 6.042335617e+00 2.30 4.897112712e+00 4.897112712e+00 2.32 3.839274634e+00 3.839274634e+00 2.34 2.862890047e+00 2.862890047e+00 2.36 1.962479360e+00 1.962479360e+00 2.38 1.132929786e+00 1.132929786e+00 2.40 3.694396120e-01 3.694396120e-01 2.42 -3.325248147e-01 -3.325248147e-01 2.44 -9.772438693e-01 -9.772438693e-01 2.46 -1.568762997e+00 -1.568762997e+00 2.48 -2.110897860e+00 -2.110897860e+00 2.50 -2.607241162e+00 -2.607241162e+00 2.52 -3.061171914e+00 -3.061171914e+00 2.54 -3.475863414e+00 -3.475863414e+00 2.56 -3.854282825e+00 -3.854282825e+00 2.58 -4.199179822e+00 -4.199179822e+00 2.60 -4.513071015e+00 -4.513071015e+00 2.62 -4.798230939e+00 -4.798230939e+00 2.64 -5.056704096e+00 -5.056704096e+00 2.66 -5.290321933e+00 -5.290321933e+00 2.68 -5.500739811e+00 -5.500739811e+00 2.70 -5.689468853e+00 -5.689468853e+00 2.72 -5.857903229e+00 -5.857903229e+00 2.74 -6.007338927e+00 -6.007338927e+00 2.76 -6.138984320e+00 -6.138984320e+00 2.78 -6.253962508e+00 -6.253962508e+00 2.80 -6.353323972e+00 -6.353323972e+00 2.82 -6.438033223e+00 -6.438033223e+00 2.84 -6.508987037e+00 -6.508987037e+00 2.86 -6.566984827e+00 -6.566984827e+00 2.88 -6.612808722e+00 -6.612808722e+00 2.90 -6.647347717e+00 -6.647347717e+00 2.92 -6.671450144e+00 -6.671450144e+00 2.94 -6.686842524e+00 -6.686842524e+00 2.96 -6.694166187e+00 -6.694166187e+00 2.98 -6.693836541e+00 -6.693836541e+00 3.00 -6.686294335e+00 -6.686294335e+00 3.02 -6.671989632e+00 -6.671989632e+00 3.04 -6.651361673e+00 -6.651361673e+00 3.06 -6.624814207e+00 -6.624814207e+00 3.08 -6.592507907e+00 -6.592507907e+00 3.10 -6.554446715e+00 -6.554446715e+00 3.12 -6.510648651e+00 -6.510648651e+00 3.14 -6.461170591e+00 -6.461170591e+00 3.16 -6.406084099e+00 -6.406084099e+00 3.18 -6.345498634e+00 -6.345498634e+00 3.20 -6.279562724e+00 -6.279562724e+00 3.22 -6.208470972e+00 -6.208470972e+00 3.24 -6.132471086e+00 -6.132471086e+00 3.26 -6.051869510e+00 -6.051869510e+00 3.28 -5.967033435e+00 -5.967033435e+00 3.30 -5.878386623e+00 -5.878386623e+00 3.32 -5.786397292e+00 -5.786397292e+00 3.34 -5.691558299e+00 -5.691558299e+00 3.36 -5.594362304e+00 -5.594362304e+00 3.38 -5.495276362e+00 -5.495276362e+00 3.40 -5.394719322e+00 -5.394719322e+00 3.42 -5.293053135e+00 -5.293053135e+00 3.44 -5.190568562e+00 -5.190568562e+00 3.46 -5.087492583e+00 -5.087492583e+00 3.48 -4.983993188e+00 -4.983993188e+00 3.50 -4.880188437e+00 -4.880188437e+00 3.52 -4.776156320e+00 -4.776156320e+00 3.54 -4.671944240e+00 -4.671944240e+00 3.56 -4.567577579e+00 -4.567577579e+00 3.58 -4.463067256e+00 -4.463067256e+00 3.60 -4.358416393e+00 -4.358416393e+00 3.62 -4.253626362e+00 -4.253626362e+00 3.64 -4.148702411e+00 -4.148702411e+00 3.66 -4.043659070e+00 -4.043659070e+00 3.68 -3.938525391e+00 -3.938525391e+00 3.70 -3.833349989e+00 -3.833349989e+00 3.72 -3.728205721e+00 -3.728205721e+00 3.74 -3.623193717e+00 -3.623193717e+00 3.76 -3.518452971e+00 -3.518452971e+00 3.78 -3.414184727e+00 -3.414184727e+00 3.80 -3.310623724e+00 -3.310623724e+00 3.82 -3.208025558e+00 -3.208025558e+00 3.84 -3.106662090e+00 -3.106662090e+00 3.86 -3.006813655e+00 -3.006813655e+00 3.88 -2.908758568e+00 -2.908758568e+00 3.90 -2.812760927e+00 -2.812760927e+00 3.92 -2.719054935e+00 -2.719054935e+00 3.94 -2.627847230e+00 -2.627847230e+00 3.96 -2.539287524e+00 -2.539287524e+00 3.98 -2.453479311e+00 -2.453479311e+00 4.00 -2.370475980e+00 -2.370475980e+00 4.02 -2.290284843e+00 -2.290284843e+00 4.04 -2.212874182e+00 -2.212874182e+00 4.06 -2.138182136e+00 -2.138182136e+00 4.08 -2.066126231e+00 -2.066126231e+00 4.10 -1.996603883e+00 -1.996603883e+00 4.12 -1.929536628e+00 -1.929536628e+00 4.14 -1.864819147e+00 -1.864819147e+00 4.16 -1.802363976e+00 -1.802363976e+00 4.18 -1.742093048e+00 -1.742093048e+00 4.20 -1.683938095e+00 -1.683938095e+00 4.22 -1.627839448e+00 -1.627839448e+00 4.24 -1.573743678e+00 -1.573743678e+00 4.26 -1.521600601e+00 -1.521600601e+00 4.28 -1.471360186e+00 -1.471360186e+00 4.30 -1.422969830e+00 -1.422969830e+00 4.32 -1.376372340e+00 -1.376372340e+00 4.34 -1.331504795e+00 -1.331504795e+00 4.36 -1.288298287e+00 -1.288298287e+00 4.38 -1.246678401e+00 -1.246678401e+00 4.40 -1.206566251e+00 -1.206566251e+00 4.42 -1.167879812e+00 -1.167879812e+00 4.44 -1.130535363e+00 -1.130535363e+00 4.46 -1.094448867e+00 -1.094448867e+00 4.48 -1.059537202e+00 -1.059537202e+00 4.50 -1.025719186e+00 -1.025719186e+00 4.52 -9.929164180e-01 -9.929164180e-01 4.54 -9.610539476e-01 -9.610539476e-01 4.56 -9.300608458e-01 -9.300608458e-01 4.58 -8.998707155e-01 -8.998707155e-01 4.60 -8.704222035e-01 -8.704222035e-01 4.62 -8.416595506e-01 -8.416595506e-01 4.64 -8.135332033e-01 -8.135332033e-01 4.66 -7.860004877e-01 -7.860004877e-01 4.68 -7.590263234e-01 -7.590263234e-01 4.70 -7.325839262e-01 -7.325839262e-01 4.72 -7.066554259e-01 -7.066554259e-01 4.74 -6.812323046e-01 -6.812323046e-01 4.76 -6.563155497e-01 -6.563155497e-01 4.78 -6.319154176e-01 -6.319154176e-01 4.80 -6.080446473e-01 -6.080446473e-01 4.82 -5.847425817e-01 -5.847425817e-01 4.84 -5.620337149e-01 -5.620337149e-01 4.86 -5.399533136e-01 -5.399533136e-01 4.88 -5.185376574e-01 -5.185376574e-01 4.90 -4.978214952e-01 -4.978214952e-01 4.92 -4.778356119e-01 -4.778356119e-01 4.94 -4.586047112e-01 -4.586047112e-01 4.96 -4.401457843e-01 -4.401457843e-01 4.98 -4.224670714e-01 -4.224670714e-01 5.00 -4.055676530e-01 -4.055676530e-01 5.02 -3.894376365e-01 -3.894376365e-01 5.04 -3.740588478e-01 -3.740588478e-01 5.06 -3.594059013e-01 -3.594059013e-01 5.08 -3.454475083e-01 -3.454475083e-01 5.10 -3.321478915e-01 -3.321478915e-01 5.12 -3.194681935e-01 -3.194681935e-01 5.14 -3.073677965e-01 -3.073677965e-01 5.16 -2.958055001e-01 -2.958055001e-01 5.18 -2.847405317e-01 -2.847405317e-01 5.20 -2.741333879e-01 -2.741333879e-01 5.22 -2.639465159e-01 -2.639465159e-01 5.24 -2.541448589e-01 -2.541448589e-01 5.26 -2.446962860e-01 -2.446962860e-01 5.28 -2.355719292e-01 -2.355719292e-01 5.30 -2.267464430e-01 -2.267464430e-01 5.32 -2.181981944e-01 -2.181981944e-01 5.34 -2.099093826e-01 -2.099093826e-01 5.36 -2.018660798e-01 -2.018660798e-01 5.38 -1.940581779e-01 -1.940581779e-01 5.40 -1.864792239e-01 -1.864792239e-01 5.42 -1.791261278e-01 -1.791261278e-01 5.44 -1.719987345e-01 -1.719987345e-01 5.46 -1.650992628e-01 -1.650992628e-01 5.48 -1.584316307e-01 -1.584316307e-01 5.50 -1.520007007e-01 -1.520007007e-01 5.52 -1.458114960e-01 -1.458114960e-01 5.54 -1.398684452e-01 -1.398684452e-01 5.56 -1.341747116e-01 -1.341747116e-01 5.58 -1.287316588e-01 -1.287316588e-01 5.60 -1.235383954e-01 -1.235383954e-01 5.62 -1.185914658e-01 -1.185914658e-01 5.64 -1.138855822e-01 -1.138855822e-01 5.66 -1.094132431e-01 -1.094132431e-01 5.68 -1.051649550e-01 -1.051649550e-01 5.70 -1.011296029e-01 -1.011296029e-01 5.72 -9.729485598e-02 -9.729485598e-02 5.74 -9.364756956e-02 -9.364756956e-02 5.76 -9.017415792e-02 -9.017415792e-02 5.78 -8.686091868e-02 -8.686091868e-02 5.80 -8.369429983e-02 -8.369429983e-02 5.82 -8.066110746e-02 -8.066110746e-02 5.84 -7.774865779e-02 -7.774865779e-02 5.86 -7.494488066e-02 -7.494488066e-02 5.88 -7.223838330e-02 -7.223838330e-02 5.90 -6.961848411e-02 -6.961848411e-02 5.92 -6.707522560e-02 -6.707522560e-02 5.94 -6.459937497e-02 -6.459937497e-02 5.96 -6.218241969e-02 -6.218241969e-02 5.98 -5.981656397e-02 -5.981656397e-02 6.00 -5.749473089e-02 -5.749473089e-02