# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2025--Sharifi-H-Wick-C-D--Cu-Cr-Mn # implementation = 2025--Sharifi-H--Cu-Cr-Mn--LAMMPS--ipr1 # composition = CrCu2Mn # 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 2025-07-01 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 8.170796771e+02 8.170796771e+02 1.00 7.472342639e+02 7.472342639e+02 1.02 6.803138126e+02 6.803138126e+02 1.04 6.173465064e+02 6.173465064e+02 1.06 5.588706729e+02 5.588706729e+02 1.08 5.050873354e+02 5.050873354e+02 1.10 4.559559984e+02 4.559559984e+02 1.12 4.112536235e+02 4.112536235e+02 1.14 3.707641600e+02 3.707641600e+02 1.16 3.342191883e+02 3.342191883e+02 1.18 3.013175540e+02 3.013175540e+02 1.20 2.717475994e+02 2.717475994e+02 1.22 2.452017059e+02 2.452017059e+02 1.24 2.213853871e+02 2.213853871e+02 1.26 2.000225813e+02 2.000225813e+02 1.28 1.808583368e+02 1.808583368e+02 1.30 1.636597586e+02 1.636597586e+02 1.32 1.482158217e+02 1.482158217e+02 1.34 1.343364953e+02 1.343364953e+02 1.36 1.218514443e+02 1.218514443e+02 1.38 1.106085115e+02 1.106085115e+02 1.40 1.004721474e+02 1.004721474e+02 1.42 9.132185646e+01 9.132185646e+01 1.44 8.305069913e+01 8.305069913e+01 1.46 7.556388567e+01 7.556388567e+01 1.48 6.877747150e+01 6.877747150e+01 1.50 6.261716225e+01 6.261716225e+01 1.52 5.701722929e+01 5.701722929e+01 1.54 5.191953677e+01 5.191953677e+01 1.56 4.727264976e+01 4.727264976e+01 1.58 4.303104172e+01 4.303104172e+01 1.60 3.915440948e+01 3.915440948e+01 1.62 3.560705098e+01 3.560705098e+01 1.64 3.235731226e+01 3.235731226e+01 1.66 2.937710094e+01 2.937710094e+01 1.68 2.664145687e+01 2.664145687e+01 1.70 2.412817381e+01 2.412817381e+01 1.72 2.181746674e+01 2.181746674e+01 1.74 1.969167977e+01 1.969167977e+01 1.76 1.773503317e+01 1.773503317e+01 1.78 1.593343386e+01 1.593343386e+01 1.80 1.427426882e+01 1.427426882e+01 1.82 1.274614504e+01 1.274614504e+01 1.84 1.133871281e+01 1.133871281e+01 1.86 1.004254612e+01 1.004254612e+01 1.88 8.849027127e+00 8.849027127e+00 1.90 7.750265623e+00 7.750265623e+00 1.92 6.739029489e+00 6.739029489e+00 1.94 5.808681741e+00 5.808681741e+00 1.96 4.953106802e+00 4.953106802e+00 1.98 4.166649646e+00 4.166649646e+00 2.00 3.444084051e+00 3.444084051e+00 2.02 2.780584906e+00 2.780584906e+00 2.04 2.171701547e+00 2.171701547e+00 2.06 1.613326854e+00 1.613326854e+00 2.08 1.101664978e+00 1.101664978e+00 2.10 6.332071665e-01 6.332071665e-01 2.12 2.047101880e-01 2.047101880e-01 2.14 -1.868237588e-01 -1.868237588e-01 2.16 -5.441657174e-01 -5.441657174e-01 2.18 -8.698773362e-01 -8.698773362e-01 2.20 -1.166326945e+00 -1.166326945e+00 2.22 -1.435694987e+00 -1.435694987e+00 2.24 -1.679957170e+00 -1.679957170e+00 2.26 -1.900943924e+00 -1.900943924e+00 2.28 -2.100356917e+00 -2.100356917e+00 2.30 -2.279776692e+00 -2.279776692e+00 2.32 -2.440671407e+00 -2.440671407e+00 2.34 -2.584404929e+00 -2.584404929e+00 2.36 -2.712244330e+00 -2.712244330e+00 2.38 -2.825366838e+00 -2.825366838e+00 2.40 -2.924866344e+00 -2.924866344e+00 2.42 -3.011747183e+00 -3.011747183e+00 2.44 -3.086891569e+00 -3.086891569e+00 2.46 -3.151113328e+00 -3.151113328e+00 2.48 -3.205178706e+00 -3.205178706e+00 2.50 -3.249809776e+00 -3.249809776e+00 2.52 -3.285697309e+00 -3.285697309e+00 2.54 -3.313500859e+00 -3.313500859e+00 2.56 -3.333839509e+00 -3.333839509e+00 2.58 -3.347293964e+00 -3.347293964e+00 2.60 -3.354408890e+00 -3.354408890e+00 2.62 -3.355694985e+00 -3.355694985e+00 2.64 -3.351630816e+00 -3.351630816e+00 2.66 -3.342664461e+00 -3.342664461e+00 2.68 -3.329214980e+00 -3.329214980e+00 2.70 -3.311673767e+00 -3.311673767e+00 2.72 -3.290405816e+00 -3.290405816e+00 2.74 -3.265750950e+00 -3.265750950e+00 2.76 -3.238025054e+00 -3.238025054e+00 2.78 -3.207521353e+00 -3.207521353e+00 2.80 -3.174511769e+00 -3.174511769e+00 2.82 -3.139248362e+00 -3.139248362e+00 2.84 -3.101964852e+00 -3.101964852e+00 2.86 -3.062878180e+00 -3.062878180e+00 2.88 -3.022190058e+00 -3.022190058e+00 2.90 -2.980088445e+00 -2.980088445e+00 2.92 -2.936748893e+00 -2.936748893e+00 2.94 -2.892335704e+00 -2.892335704e+00 2.96 -2.847002906e+00 -2.847002906e+00 2.98 -2.800895011e+00 -2.800895011e+00 3.00 -2.754147604e+00 -2.754147604e+00 3.02 -2.706812893e+00 -2.706812893e+00 3.04 -2.658123259e+00 -2.658123259e+00 3.06 -2.607980772e+00 -2.607980772e+00 3.08 -2.560001740e+00 -2.560001740e+00 3.10 -2.511975965e+00 -2.511975965e+00 3.12 -2.463947683e+00 -2.463947683e+00 3.14 -2.415999779e+00 -2.415999779e+00 3.16 -2.368208687e+00 -2.368208687e+00 3.18 -2.320644721e+00 -2.320644721e+00 3.20 -2.273372400e+00 -2.273372400e+00 3.22 -2.226450775e+00 -2.226450775e+00 3.24 -2.179933737e+00 -2.179933737e+00 3.26 -2.133870313e+00 -2.133870313e+00 3.28 -2.088304944e+00 -2.088304944e+00 3.30 -2.043277745e+00 -2.043277745e+00 3.32 -1.998824743e+00 -1.998824743e+00 3.34 -1.954978105e+00 -1.954978105e+00 3.36 -1.911766341e+00 -1.911766341e+00 3.38 -1.869214494e+00 -1.869214494e+00 3.40 -1.827344314e+00 -1.827344314e+00 3.42 -1.786174414e+00 -1.786174414e+00 3.44 -1.745720415e+00 -1.745720415e+00 3.46 -1.705995068e+00 -1.705995068e+00 3.48 -1.667008371e+00 -1.667008371e+00 3.50 -1.628767668e+00 -1.628767668e+00 3.52 -1.591277736e+00 -1.591277736e+00 3.54 -1.554540856e+00 -1.554540856e+00 3.56 -1.518556885e+00 -1.518556885e+00 3.58 -1.483323309e+00 -1.483323309e+00 3.60 -1.448835294e+00 -1.448835294e+00 3.62 -1.415085736e+00 -1.415085736e+00 3.64 -1.382065307e+00 -1.382065307e+00 3.66 -1.349762509e+00 -1.349762509e+00 3.68 -1.318163736e+00 -1.318163736e+00 3.70 -1.287253351e+00 -1.287253351e+00 3.72 -1.257013783e+00 -1.257013783e+00 3.74 -1.227425654e+00 -1.227425654e+00 3.76 -1.198467940e+00 -1.198467940e+00 3.78 -1.170118168e+00 -1.170118168e+00 3.80 -1.142352668e+00 -1.142352668e+00 3.82 -1.115146870e+00 -1.115146870e+00 3.84 -1.088475651e+00 -1.088475651e+00 3.86 -1.062313737e+00 -1.062313737e+00 3.88 -1.036636149e+00 -1.036636149e+00 3.90 -1.011418677e+00 -1.011418677e+00 3.92 -9.866383822e-01 -9.866383822e-01 3.94 -9.622740875e-01 -9.622740875e-01 3.96 -9.383068516e-01 -9.383068516e-01 3.98 -9.147203846e-01 -9.147203846e-01 4.00 -8.915013865e-01 -8.915013865e-01 4.02 -8.686397813e-01 -8.686397813e-01 4.04 -8.461288270e-01 -8.461288270e-01 4.06 -8.239650874e-01 -8.239650874e-01 4.08 -8.021482647e-01 -8.021482647e-01 4.10 -7.806808980e-01 -7.806808980e-01 4.12 -7.595679450e-01 -7.595679450e-01 4.14 -7.388162740e-01 -7.388162740e-01 4.16 -7.184340971e-01 -7.184340971e-01 4.18 -6.984303809e-01 -6.984303809e-01 4.20 -6.788142704e-01 -6.788142704e-01 4.22 -6.595945568e-01 -6.595945568e-01 4.24 -6.407792173e-01 -6.407792173e-01 4.26 -6.219064987e-01 -6.219064987e-01 4.28 -5.933703817e-01 -5.933703817e-01 4.30 -5.271010755e-01 -5.271010755e-01 4.32 -4.077912079e-01 -4.077912079e-01 4.34 -3.609948043e-01 -3.609948043e-01 4.36 -3.496668301e-01 -3.496668301e-01 4.38 -3.386681514e-01 -3.386681514e-01 4.40 -3.279905531e-01 -3.279905531e-01 4.42 -3.176259463e-01 -3.176259463e-01 4.44 -3.075663712e-01 -3.075663712e-01 4.46 -2.978040008e-01 -2.978040008e-01 4.48 -2.883311432e-01 -2.883311432e-01 4.50 -2.791402439e-01 -2.791402439e-01 4.52 -2.702238874e-01 -2.702238874e-01 4.54 -2.615747985e-01 -2.615747985e-01 4.56 -2.531858435e-01 -2.531858435e-01 4.58 -2.450500302e-01 -2.450500302e-01 4.60 -2.371605090e-01 -2.371605090e-01 4.62 -2.295105722e-01 -2.295105722e-01 4.64 -2.220936544e-01 -2.220936544e-01 4.66 -2.149033317e-01 -2.149033317e-01 4.68 -2.079333210e-01 -2.079333210e-01 4.70 -2.011774793e-01 -2.011774793e-01 4.72 -1.946298026e-01 -1.946298026e-01 4.74 -1.882844247e-01 -1.882844247e-01 4.76 -1.821356160e-01 -1.821356160e-01 4.78 -1.761777817e-01 -1.761777817e-01 4.80 -1.704054608e-01 -1.704054608e-01 4.82 -1.648133239e-01 -1.648133239e-01 4.84 -1.593961716e-01 -1.593961716e-01 4.86 -1.541489328e-01 -1.541489328e-01 4.88 -1.490666628e-01 -1.490666628e-01 4.90 -1.441445409e-01 -1.441445409e-01 4.92 -1.389898034e-01 -1.389898034e-01 4.94 -1.288103292e-01 -1.288103292e-01 4.96 -1.022631384e-01 -1.022631384e-01 4.98 -4.991688068e-02 -4.991688068e-02 5.00 -5.080790226e-24 -5.081069773e-24 5.02 0.000000000e+00 0.000000000e+00 5.04 0.000000000e+00 0.000000000e+00 5.06 0.000000000e+00 0.000000000e+00 5.08 0.000000000e+00 0.000000000e+00 5.10 0.000000000e+00 0.000000000e+00 5.12 0.000000000e+00 0.000000000e+00 5.14 0.000000000e+00 0.000000000e+00 5.16 0.000000000e+00 0.000000000e+00 5.18 0.000000000e+00 0.000000000e+00 5.20 0.000000000e+00 0.000000000e+00 5.22 0.000000000e+00 0.000000000e+00 5.24 0.000000000e+00 0.000000000e+00 5.26 0.000000000e+00 0.000000000e+00 5.28 0.000000000e+00 0.000000000e+00 5.30 0.000000000e+00 0.000000000e+00 5.32 0.000000000e+00 0.000000000e+00 5.34 0.000000000e+00 0.000000000e+00 5.36 0.000000000e+00 0.000000000e+00 5.38 0.000000000e+00 0.000000000e+00 5.40 0.000000000e+00 0.000000000e+00 5.42 0.000000000e+00 0.000000000e+00 5.44 0.000000000e+00 0.000000000e+00 5.46 0.000000000e+00 0.000000000e+00 5.48 0.000000000e+00 0.000000000e+00 5.50 0.000000000e+00 0.000000000e+00 5.52 0.000000000e+00 0.000000000e+00 5.54 0.000000000e+00 0.000000000e+00 5.56 0.000000000e+00 0.000000000e+00 5.58 0.000000000e+00 0.000000000e+00 5.60 0.000000000e+00 0.000000000e+00 5.62 0.000000000e+00 0.000000000e+00 5.64 0.000000000e+00 0.000000000e+00 5.66 0.000000000e+00 0.000000000e+00 5.68 0.000000000e+00 0.000000000e+00 5.70 0.000000000e+00 0.000000000e+00 5.72 0.000000000e+00 0.000000000e+00 5.74 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