# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2025--Sharifi-H-Wick-C-D--Cr-Ti-Fe # implementation = 2025--Sharifi-H--Cr-Ti-Fe--LAMMPS--ipr1 # composition = CrFe2Ti # 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 2.671797534e+02 2.671797534e+02 1.00 2.477675954e+02 2.477675954e+02 1.02 2.293995677e+02 2.293995677e+02 1.04 2.120619616e+02 2.120619616e+02 1.06 1.957366545e+02 1.957366545e+02 1.08 1.804010780e+02 1.804010780e+02 1.10 1.660284550e+02 1.660284550e+02 1.12 1.525882159e+02 1.525882159e+02 1.14 1.400465271e+02 1.400465271e+02 1.16 1.283668824e+02 1.283668824e+02 1.18 1.175107141e+02 1.175107141e+02 1.20 1.074379906e+02 1.074379906e+02 1.22 9.810778466e+01 9.810778466e+01 1.24 8.947879376e+01 8.947879376e+01 1.26 8.150980341e+01 8.150980341e+01 1.28 7.416009343e+01 7.416009343e+01 1.30 6.738978250e+01 6.738978250e+01 1.32 6.116011520e+01 6.116011520e+01 1.34 5.543367477e+01 5.543367477e+01 1.36 5.017452388e+01 5.017452388e+01 1.38 4.534834330e+01 4.534834330e+01 1.40 4.092253683e+01 4.092253683e+01 1.42 3.686629579e+01 3.686629579e+01 1.44 3.315063332e+01 3.315063332e+01 1.46 2.974838821e+01 2.974838821e+01 1.48 2.663420473e+01 2.663420473e+01 1.50 2.378449343e+01 2.378449343e+01 1.52 2.117737731e+01 2.117737731e+01 1.54 1.879262650e+01 1.879262650e+01 1.56 1.661158594e+01 1.661158594e+01 1.58 1.461709471e+01 1.461709471e+01 1.60 1.279340125e+01 1.279340125e+01 1.62 1.112607992e+01 1.112607992e+01 1.64 9.601945714e+00 9.601945714e+00 1.66 8.208968339e+00 8.208968339e+00 1.68 6.936190182e+00 6.936190182e+00 1.70 5.773646946e+00 5.773646946e+00 1.72 4.712285814e+00 4.712285814e+00 1.74 3.743844909e+00 3.743844909e+00 1.76 2.860754240e+00 2.860754240e+00 1.78 2.056078122e+00 2.056078122e+00 1.80 1.323455220e+00 1.323455220e+00 1.82 6.570950473e-01 6.570950473e-01 1.84 5.170785045e-02 5.170785045e-02 1.86 -4.975806531e-01 -4.975806531e-01 1.88 -9.952641082e-01 -9.952641082e-01 1.90 -1.445483714e+00 -1.445483714e+00 1.92 -1.852077679e+00 -1.852077679e+00 1.94 -2.218642546e+00 -2.218642546e+00 1.96 -2.548495652e+00 -2.548495652e+00 1.98 -2.844685769e+00 -2.844685769e+00 2.00 -3.110014701e+00 -3.110014701e+00 2.02 -3.347057116e+00 -3.347057116e+00 2.04 -3.558178809e+00 -3.558178809e+00 2.06 -3.745553473e+00 -3.745553473e+00 2.08 -3.911176700e+00 -3.911176700e+00 2.10 -4.056870559e+00 -4.056870559e+00 2.12 -4.184305044e+00 -4.184305044e+00 2.14 -4.295015816e+00 -4.295015816e+00 2.16 -4.390413638e+00 -4.390413638e+00 2.18 -4.471795550e+00 -4.471795550e+00 2.20 -4.540353150e+00 -4.540353150e+00 2.22 -4.597164880e+00 -4.597164880e+00 2.24 -4.643211611e+00 -4.643211611e+00 2.26 -4.679398449e+00 -4.679398449e+00 2.28 -4.706560720e+00 -4.706560720e+00 2.30 -4.725469147e+00 -4.725469147e+00 2.32 -4.736838713e+00 -4.736838713e+00 2.34 -4.741351847e+00 -4.741351847e+00 2.36 -4.739643727e+00 -4.739643727e+00 2.38 -4.732296746e+00 -4.732296746e+00 2.40 -4.719844742e+00 -4.719844742e+00 2.42 -4.702776888e+00 -4.702776888e+00 2.44 -4.681541251e+00 -4.681541251e+00 2.46 -4.656548040e+00 -4.656548040e+00 2.48 -4.628172562e+00 -4.628172562e+00 2.50 -4.596757932e+00 -4.596757932e+00 2.52 -4.562617557e+00 -4.562617557e+00 2.54 -4.526037444e+00 -4.526037444e+00 2.56 -4.487278349e+00 -4.487278349e+00 2.58 -4.446577776e+00 -4.446577776e+00 2.60 -4.404151858e+00 -4.404151858e+00 2.62 -4.360197093e+00 -4.360197093e+00 2.64 -4.314891963e+00 -4.314891963e+00 2.66 -4.268398428e+00 -4.268398428e+00 2.68 -4.220863296e+00 -4.220863296e+00 2.70 -4.172419491e+00 -4.172419491e+00 2.72 -4.123187212e+00 -4.123187212e+00 2.74 -4.073275009e+00 -4.073275009e+00 2.76 -4.022780775e+00 -4.022780775e+00 2.78 -3.971792666e+00 -3.971792666e+00 2.80 -3.920389947e+00 -3.920389947e+00 2.82 -3.868643792e+00 -3.868643792e+00 2.84 -3.816618022e+00 -3.816618022e+00 2.86 -3.764369807e+00 -3.764369807e+00 2.88 -3.711950340e+00 -3.711950340e+00 2.90 -3.659405488e+00 -3.659405488e+00 2.92 -3.606776437e+00 -3.606776437e+00 2.94 -3.554100337e+00 -3.554100337e+00 2.96 -3.501410967e+00 -3.501410967e+00 2.98 -3.448739414e+00 -3.448739414e+00 3.00 -3.396114784e+00 -3.396114784e+00 3.02 -3.343563963e+00 -3.343563963e+00 3.04 -3.291100967e+00 -3.291100967e+00 3.06 -3.238745254e+00 -3.238745254e+00 3.08 -3.186582935e+00 -3.186582935e+00 3.10 -3.134611263e+00 -3.134611263e+00 3.12 -3.082863321e+00 -3.082863321e+00 3.14 -3.031376482e+00 -3.031376482e+00 3.16 -2.980192248e+00 -2.980192248e+00 3.18 -2.929356601e+00 -2.929356601e+00 3.20 -2.878920057e+00 -2.878920057e+00 3.22 -2.828937305e+00 -2.828937305e+00 3.24 -2.779466376e+00 -2.779466376e+00 3.26 -2.730567270e+00 -2.730567270e+00 3.28 -2.682300032e+00 -2.682300032e+00 3.30 -2.634722357e+00 -2.634722357e+00 3.32 -2.587886829e+00 -2.587886829e+00 3.34 -2.541838026e+00 -2.541838026e+00 3.36 -2.496609768e+00 -2.496609768e+00 3.38 -2.452222800e+00 -2.452222800e+00 3.40 -2.408683224e+00 -2.408683224e+00 3.42 -2.365981887e+00 -2.365981887e+00 3.44 -2.324094876e+00 -2.324094876e+00 3.46 -2.282985075e+00 -2.282985075e+00 3.48 -2.242604671e+00 -2.242604671e+00 3.50 -2.202898316e+00 -2.202898316e+00 3.52 -2.163806627e+00 -2.163806627e+00 3.54 -2.125269664e+00 -2.125269664e+00 3.56 -2.087230049e+00 -2.087230049e+00 3.58 -2.049635491e+00 -2.049635491e+00 3.60 -2.012440541e+00 -2.012440541e+00 3.62 -1.975607545e+00 -1.975607545e+00 3.64 -1.939106846e+00 -1.939106846e+00 3.66 -1.902916351e+00 -1.902916351e+00 3.68 -1.867020663e+00 -1.867020663e+00 3.70 -1.831409938e+00 -1.831409938e+00 3.72 -1.796078674e+00 -1.796078674e+00 3.74 -1.761024519e+00 -1.761024519e+00 3.76 -1.726247227e+00 -1.726247227e+00 3.78 -1.691747751e+00 -1.691747751e+00 3.80 -1.657527502e+00 -1.657527502e+00 3.82 -1.623587744e+00 -1.623587744e+00 3.84 -1.589929099e+00 -1.589929099e+00 3.86 -1.556551156e+00 -1.556551156e+00 3.88 -1.523452184e+00 -1.523452184e+00 3.90 -1.490628955e+00 -1.490628955e+00 3.92 -1.458076704e+00 -1.458076704e+00 3.94 -1.425789233e+00 -1.425789233e+00 3.96 -1.393759183e+00 -1.393759183e+00 3.98 -1.361978460e+00 -1.361978460e+00 4.00 -1.330438814e+00 -1.330438814e+00 4.02 -1.299132536e+00 -1.299132536e+00 4.04 -1.268053236e+00 -1.268053236e+00 4.06 -1.237196667e+00 -1.237196667e+00 4.08 -1.206561536e+00 -1.206561536e+00 4.10 -1.176150249e+00 -1.176150249e+00 4.12 -1.145969570e+00 -1.145969570e+00 4.14 -1.116031121e+00 -1.116031121e+00 4.16 -1.086351717e+00 -1.086351717e+00 4.18 -1.056953503e+00 -1.056953503e+00 4.20 -1.027863880e+00 -1.027863880e+00 4.22 -9.991152065e-01 -9.991152065e-01 4.24 -9.707442907e-01 -9.707442907e-01 4.26 -9.426093135e-01 -9.426093135e-01 4.28 -9.111330622e-01 -9.111330622e-01 4.30 -8.701885552e-01 -8.701885552e-01 4.32 -8.618226677e-01 -8.618226677e-01 4.34 -8.580090198e-01 -8.580090198e-01 4.36 -8.408418645e-01 -8.408418645e-01 4.38 -8.239424813e-01 -8.239424813e-01 4.40 -8.073032505e-01 -8.073032505e-01 4.42 -7.909187122e-01 -7.909187122e-01 4.44 -7.747849150e-01 -7.747849150e-01 4.46 -7.588989095e-01 -7.588989095e-01 4.48 -7.432583754e-01 -7.432583754e-01 4.50 -7.278613596e-01 -7.278613596e-01 4.52 -7.127061016e-01 -7.127061016e-01 4.54 -6.977909241e-01 -6.977909241e-01 4.56 -6.831141673e-01 -6.831141673e-01 4.58 -6.686741526e-01 -6.686741526e-01 4.60 -6.544691635e-01 -6.544691635e-01 4.62 -6.404974376e-01 -6.404974376e-01 4.64 -6.267571633e-01 -6.267571633e-01 4.66 -6.132464799e-01 -6.132464799e-01 4.68 -5.999634784e-01 -5.999634784e-01 4.70 -5.869062040e-01 -5.869062040e-01 4.72 -5.740726576e-01 -5.740726576e-01 4.74 -5.614607981e-01 -5.614607981e-01 4.76 -5.490685449e-01 -5.490685449e-01 4.78 -5.368937798e-01 -5.368937798e-01 4.80 -5.249343493e-01 -5.249343493e-01 4.82 -5.131880667e-01 -5.131880667e-01 4.84 -5.016527144e-01 -5.016527144e-01 4.86 -4.903260458e-01 -4.903260458e-01 4.88 -4.792057878e-01 -4.792057878e-01 4.90 -4.682896425e-01 -4.682896425e-01 4.92 -4.566357183e-01 -4.566357183e-01 4.94 -4.324158090e-01 -4.324158090e-01 4.96 -3.643150560e-01 -3.643150560e-01 4.98 -2.062258358e-01 -2.062258358e-01 5.00 -2.161017503e-22 -2.163770007e-22 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 0.000000000e+00 0.000000000e+00 5.76 0.000000000e+00 0.000000000e+00 5.78 0.000000000e+00 0.000000000e+00 5.80 0.000000000e+00 0.000000000e+00 5.82 0.000000000e+00 0.000000000e+00 5.84 0.000000000e+00 0.000000000e+00 5.86 0.000000000e+00 0.000000000e+00 5.88 0.000000000e+00 0.000000000e+00 5.90 0.000000000e+00 0.000000000e+00 5.92 0.000000000e+00 0.000000000e+00 5.94 0.000000000e+00 0.000000000e+00 5.96 0.000000000e+00 0.000000000e+00 5.98 0.000000000e+00 0.000000000e+00 6.00 0.000000000e+00 0.000000000e+00