# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2013--Bonny-G-Castin-N-Bullens-J-et-al--Fe-Cr-W # implementation = 2013--Bonny-G--Fe-Cr-W--LAMMPS--ipr1 # composition = CrFe2W # 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 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 1.450350362e+03 1.450350362e+03 0.98 1.346702001e+03 1.346702001e+03 1.00 1.252263011e+03 1.252263011e+03 1.02 1.165836852e+03 1.165836852e+03 1.04 1.086288979e+03 1.086288979e+03 1.06 1.012606564e+03 1.012606564e+03 1.08 9.441025677e+02 9.441025677e+02 1.10 8.802483779e+02 8.802483779e+02 1.12 8.205613266e+02 8.205613266e+02 1.14 7.646308533e+02 7.646308533e+02 1.16 7.121943845e+02 7.121943845e+02 1.18 6.630032348e+02 6.630032348e+02 1.20 6.168687174e+02 6.168687174e+02 1.22 5.736253917e+02 5.736253917e+02 1.24 5.331112729e+02 5.331112729e+02 1.26 4.951383635e+02 4.951383635e+02 1.28 4.595470712e+02 4.595470712e+02 1.30 4.261796919e+02 4.261796919e+02 1.32 3.949034833e+02 3.949034833e+02 1.34 3.655925911e+02 3.655925911e+02 1.36 3.381197964e+02 3.381197964e+02 1.38 3.123617702e+02 3.123617702e+02 1.40 2.881986467e+02 2.881986467e+02 1.42 2.655142613e+02 2.655142613e+02 1.44 2.442021788e+02 2.442021788e+02 1.46 2.241841059e+02 2.241841059e+02 1.48 2.054020614e+02 2.054020614e+02 1.50 1.878023771e+02 1.878023771e+02 1.52 1.713338987e+02 1.713338987e+02 1.54 1.559466748e+02 1.559466748e+02 1.56 1.415931031e+02 1.415931031e+02 1.58 1.282321912e+02 1.282321912e+02 1.60 1.158242991e+02 1.158242991e+02 1.62 1.043324999e+02 1.043324999e+02 1.64 9.372373701e+01 9.372373701e+01 1.66 8.396074060e+01 8.396074060e+01 1.68 7.500614429e+01 7.500614429e+01 1.70 6.682270424e+01 6.682270424e+01 1.72 5.936778805e+01 5.936778805e+01 1.74 5.258991320e+01 5.258991320e+01 1.76 4.644013327e+01 4.644013327e+01 1.78 4.087840336e+01 4.087840336e+01 1.80 3.587006935e+01 3.587006935e+01 1.82 3.137708009e+01 3.137708009e+01 1.84 2.736264327e+01 2.736264327e+01 1.86 2.380188375e+01 2.380188375e+01 1.88 2.065914628e+01 2.065914628e+01 1.90 1.789589894e+01 1.789589894e+01 1.92 1.547407901e+01 1.547407901e+01 1.94 1.335469071e+01 1.335469071e+01 1.96 1.149796188e+01 1.149796188e+01 1.98 9.864477455e+00 9.864477455e+00 2.00 8.413780071e+00 8.413780071e+00 2.02 7.101890718e+00 7.101890718e+00 2.04 5.908086374e+00 5.908086374e+00 2.06 4.819387629e+00 4.819387629e+00 2.08 3.823497242e+00 3.823497242e+00 2.10 2.908680536e+00 2.908680536e+00 2.12 2.063759991e+00 2.063759991e+00 2.14 1.279294298e+00 1.279294298e+00 2.16 5.467945130e-01 5.467945130e-01 2.18 -1.375800098e-01 -1.375800098e-01 2.20 -7.732767423e-01 -7.732767423e-01 2.22 -1.359823071e+00 -1.359823071e+00 2.24 -1.897768224e+00 -1.897768224e+00 2.26 -2.388571160e+00 -2.388571160e+00 2.28 -2.833466461e+00 -2.833466461e+00 2.30 -3.233684254e+00 -3.233684254e+00 2.32 -3.590759103e+00 -3.590759103e+00 2.34 -3.906301523e+00 -3.906301523e+00 2.36 -4.182643103e+00 -4.182643103e+00 2.38 -4.423032115e+00 -4.423032115e+00 2.40 -4.630759300e+00 -4.630759300e+00 2.42 -4.808924962e+00 -4.808924962e+00 2.44 -4.959967933e+00 -4.959967933e+00 2.46 -5.085905678e+00 -5.085905678e+00 2.48 -5.188710050e+00 -5.188710050e+00 2.50 -5.270182296e+00 -5.270182296e+00 2.52 -5.331831139e+00 -5.331831139e+00 2.54 -5.375158691e+00 -5.375158691e+00 2.56 -5.401663639e+00 -5.401663639e+00 2.58 -5.412824286e+00 -5.412824286e+00 2.60 -5.410032864e+00 -5.410032864e+00 2.62 -5.394544531e+00 -5.394544531e+00 2.64 -5.367895986e+00 -5.367895986e+00 2.66 -5.331705573e+00 -5.331705573e+00 2.68 -5.287593954e+00 -5.287593954e+00 2.70 -5.237135726e+00 -5.237135726e+00 2.72 -5.181044987e+00 -5.181044987e+00 2.74 -5.120526903e+00 -5.120526903e+00 2.76 -5.057022877e+00 -5.057022877e+00 2.78 -4.991197469e+00 -4.991197469e+00 2.80 -4.923313057e+00 -4.923313057e+00 2.82 -4.853623873e+00 -4.853623873e+00 2.84 -4.782380833e+00 -4.782380833e+00 2.86 -4.709835929e+00 -4.709835929e+00 2.88 -4.636211960e+00 -4.636211960e+00 2.90 -4.561564967e+00 -4.561564967e+00 2.92 -4.485932997e+00 -4.485932997e+00 2.94 -4.409355374e+00 -4.409355374e+00 2.96 -4.331869214e+00 -4.331869214e+00 2.98 -4.253509230e+00 -4.253509230e+00 3.00 -4.174304413e+00 -4.174304413e+00 3.02 -4.094279485e+00 -4.094279485e+00 3.04 -4.013457390e+00 -4.013457390e+00 3.06 -3.931859440e+00 -3.931859440e+00 3.08 -3.849505399e+00 -3.849505399e+00 3.10 -3.766413579e+00 -3.766413579e+00 3.12 -3.682600962e+00 -3.682600962e+00 3.14 -3.598115375e+00 -3.598115375e+00 3.16 -3.513092218e+00 -3.513092218e+00 3.18 -3.427680948e+00 -3.427680948e+00 3.20 -3.342029936e+00 -3.342029936e+00 3.22 -3.256295615e+00 -3.256295615e+00 3.24 -3.170670040e+00 -3.170670040e+00 3.26 -3.085292565e+00 -3.085292565e+00 3.28 -3.000291582e+00 -3.000291582e+00 3.30 -2.915796060e+00 -2.915796060e+00 3.32 -2.831934152e+00 -2.831934152e+00 3.34 -2.748833244e+00 -2.748833244e+00 3.36 -2.666611163e+00 -2.666611163e+00 3.38 -2.585289913e+00 -2.585289913e+00 3.40 -2.504820049e+00 -2.504820049e+00 3.42 -2.425183720e+00 -2.425183720e+00 3.44 -2.346399603e+00 -2.346399603e+00 3.46 -2.268517285e+00 -2.268517285e+00 3.48 -2.191607082e+00 -2.191607082e+00 3.50 -2.115687214e+00 -2.115687214e+00 3.52 -2.040636931e+00 -2.040636931e+00 3.54 -1.966286253e+00 -1.966286253e+00 3.56 -1.892382169e+00 -1.892382169e+00 3.58 -1.818619600e+00 -1.818619600e+00 3.60 -1.744790258e+00 -1.744790258e+00 3.62 -1.670962567e+00 -1.670962567e+00 3.64 -1.597184771e+00 -1.597184771e+00 3.66 -1.523546558e+00 -1.523546558e+00 3.68 -1.450283976e+00 -1.450283976e+00 3.70 -1.377737880e+00 -1.377737880e+00 3.72 -1.306312681e+00 -1.306312681e+00 3.74 -1.236442251e+00 -1.236442251e+00 3.76 -1.168570687e+00 -1.168570687e+00 3.78 -1.103065816e+00 -1.103065816e+00 3.80 -1.040136018e+00 -1.040136018e+00 3.82 -9.799472206e-01 -9.799472206e-01 3.84 -9.217845985e-01 -9.217845985e-01 3.86 -8.655948184e-01 -8.655948184e-01 3.88 -8.115058077e-01 -8.115058077e-01 3.90 -7.595932784e-01 -7.595932784e-01 3.92 -7.098769838e-01 -7.098769838e-01 3.94 -6.620624195e-01 -6.620624195e-01 3.96 -6.172293147e-01 -6.172293147e-01 3.98 -5.770059773e-01 -5.770059773e-01 4.00 -5.356187173e-01 -5.356187173e-01 4.02 -4.904648055e-01 -4.904648055e-01 4.04 -4.449720755e-01 -4.449720755e-01 4.06 -4.038382573e-01 -4.038382573e-01 4.08 -3.684743138e-01 -3.684743138e-01 4.10 -3.386134817e-01 -3.386134817e-01 4.12 -3.133596767e-01 -3.133596767e-01 4.14 -2.915167337e-01 -2.915167337e-01 4.16 -2.720599576e-01 -2.720599576e-01 4.18 -2.540951131e-01 -2.540951131e-01 4.20 -2.367792552e-01 -2.367792552e-01 4.22 -2.194000826e-01 -2.194000826e-01 4.24 -2.014603063e-01 -2.014603063e-01 4.26 -1.842679735e-01 -1.842679735e-01 4.28 -1.683879578e-01 -1.683879578e-01 4.30 -1.465861244e-01 -1.465861244e-01 4.32 -1.183423069e-01 -1.183423069e-01 4.34 -9.180405550e-02 -9.180405550e-02 4.36 -7.149446540e-02 -7.149446540e-02 4.38 -5.819631086e-02 -5.819631086e-02 4.40 -5.140130363e-02 -5.140130363e-02 4.42 -4.775648210e-02 -4.775648210e-02 4.44 -4.411818011e-02 -4.411818011e-02 4.46 -4.050882847e-02 -4.050882847e-02 4.48 -3.695133090e-02 -3.695133090e-02 4.50 -3.346859462e-02 -3.346859462e-02 4.52 -3.008472860e-02 -3.008472860e-02 4.54 -2.682863860e-02 -2.682863860e-02 4.56 -2.373043200e-02 -2.373043200e-02 4.58 -2.082021926e-02 -2.082021926e-02 4.60 -1.812813014e-02 -1.812813014e-02 4.62 -1.568284929e-02 -1.568284929e-02 4.64 -1.348868416e-02 -1.348868416e-02 4.66 -1.153211748e-02 -1.153211748e-02 4.68 -9.799243413e-03 -9.799243413e-03 4.70 -8.276161685e-03 -8.276161685e-03 4.72 -6.948964576e-03 -6.948964576e-03 4.74 -5.803764526e-03 -5.803764526e-03 4.76 -4.826652633e-03 -4.826652633e-03 4.78 -4.003744800e-03 -4.003744800e-03 4.80 -3.321155894e-03 -3.321155894e-03 4.82 -2.764966026e-03 -2.764966026e-03 4.84 -2.321338379e-03 -2.321338379e-03 4.86 -1.976359210e-03 -1.976359210e-03 4.88 -1.716085516e-03 -1.716085516e-03 4.90 -1.526735972e-03 -1.526735972e-03 4.92 -1.394521574e-03 -1.394521574e-03 4.94 -1.304570468e-03 -1.304570468e-03 4.96 -1.243253883e-03 -1.243253883e-03 4.98 -1.197818035e-03 -1.197818035e-03 5.00 -1.157414653e-03 -1.157414653e-03 5.02 -1.120116927e-03 -1.120116927e-03 5.04 -1.086555442e-03 -1.086555442e-03 5.06 -1.056511965e-03 -1.056511965e-03 5.08 -1.027694866e-03 -1.027694866e-03 5.10 -9.985660947e-04 -9.985660947e-04 5.12 -9.580300202e-04 -9.580300202e-04 5.14 -8.915087376e-04 -8.915087376e-04 5.16 -7.912063479e-04 -7.912063479e-04 5.18 -6.547346104e-04 -6.547346104e-04 5.20 -5.024357273e-04 -5.024357273e-04 5.22 -3.594728957e-04 -3.594728957e-04 5.24 -2.446503864e-04 -2.446503864e-04 5.26 -1.658191277e-04 -1.658191277e-04 5.28 -1.221393620e-04 -1.221393620e-04 5.30 -1.088550751e-04 -1.088550664e-04 5.32 -1.088365250e-04 -1.088365250e-04 5.34 -1.088365250e-04 -1.088365250e-04 5.36 -1.088365250e-04 -1.088365250e-04 5.38 -1.088365250e-04 -1.088365250e-04 5.40 -1.088365250e-04 -1.088365250e-04 5.42 -1.088365250e-04 -1.088365250e-04 5.44 -1.088365250e-04 -1.088365250e-04 5.46 -1.088365250e-04 -1.088365250e-04 5.48 -1.088365250e-04 -1.088365250e-04 5.50 -1.088365250e-04 -1.088365250e-04 5.52 -1.088365250e-04 -1.088365250e-04 5.54 -1.088365250e-04 -1.088365250e-04 5.56 -1.088365250e-04 -1.088365250e-04 5.58 -1.088365250e-04 -1.088365250e-04 5.60 -1.088365250e-04 -1.088365250e-04 5.62 -1.088365250e-04 -1.088365250e-04 5.64 -1.088365250e-04 -1.088365250e-04 5.66 -1.088365250e-04 -1.088365250e-04 5.68 -1.088365250e-04 -1.088365250e-04 5.70 -1.088365250e-04 -1.088365250e-04 5.72 -1.088365250e-04 -1.088365250e-04 5.74 -1.088365250e-04 -1.088365250e-04 5.76 -1.088365250e-04 -1.088365250e-04 5.78 -1.088365250e-04 -1.088365250e-04 5.80 -1.088365250e-04 -1.088365250e-04 5.82 -1.088365250e-04 -1.088365250e-04 5.84 -1.088365250e-04 -1.088365250e-04 5.86 -1.088365250e-04 -1.088365250e-04 5.88 -1.088365250e-04 -1.088365250e-04 5.90 -1.088365250e-04 -1.088365250e-04 5.92 -1.088365250e-04 -1.088365250e-04 5.94 -1.088365250e-04 -1.088365250e-04 5.96 -1.088365250e-04 -1.088365250e-04 5.98 -1.088365250e-04 -1.088365250e-04 6.00 -1.088365250e-04 -1.088365250e-04