# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2025--Sharifi-H-Wick-C-D--Cr-Ti-Mn # implementation = 2025--Sharifi-H--Cr-Ti-Mn--LAMMPS--ipr1 # composition = CrMn2Ti # 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 1.238095029e+03 1.238095029e+03 1.00 1.138691372e+03 1.138691372e+03 1.02 1.045803838e+03 1.045803838e+03 1.04 9.605376501e+02 9.605376501e+02 1.06 8.826717013e+02 8.826717013e+02 1.08 8.113287669e+02 8.113287669e+02 1.10 7.457884023e+02 7.457884023e+02 1.12 6.854538217e+02 6.854538217e+02 1.14 6.298260942e+02 6.298260942e+02 1.16 5.784834153e+02 5.784834153e+02 1.18 5.310646446e+02 5.310646446e+02 1.20 4.872563527e+02 4.872563527e+02 1.22 4.467827299e+02 4.467827299e+02 1.24 4.093978055e+02 4.093978055e+02 1.26 3.748795005e+02 3.748795005e+02 1.28 3.430251284e+02 3.430251284e+02 1.30 3.136480211e+02 3.136480211e+02 1.32 2.865743292e+02 2.865743292e+02 1.34 2.621294828e+02 2.621294828e+02 1.36 2.405574029e+02 2.405574029e+02 1.38 2.209656676e+02 2.209656676e+02 1.40 2.028273544e+02 2.028273544e+02 1.42 1.858644067e+02 1.858644067e+02 1.44 1.699426908e+02 1.699426908e+02 1.46 1.550050138e+02 1.550050138e+02 1.48 1.410298923e+02 1.410298923e+02 1.50 1.280074442e+02 1.280074442e+02 1.52 1.159263873e+02 1.159263873e+02 1.54 1.047680105e+02 1.047680105e+02 1.56 9.450432017e+01 9.450432017e+01 1.58 8.509853598e+01 8.509853598e+01 1.60 7.650674405e+01 7.650674405e+01 1.62 6.867996687e+01 6.867996687e+01 1.64 6.156623130e+01 6.156623130e+01 1.66 5.511240822e+01 5.511240822e+01 1.68 4.926572498e+01 4.926572498e+01 1.70 4.397492796e+01 4.397492796e+01 1.72 3.919111710e+01 3.919111710e+01 1.74 3.486829549e+01 3.486829549e+01 1.76 3.096368637e+01 3.096368637e+01 1.78 2.743787784e+01 2.743787784e+01 1.80 2.425481219e+01 2.425481219e+01 1.82 2.138170016e+01 2.138170016e+01 1.84 1.878883484e+01 1.878883484e+01 1.86 1.644935903e+01 1.644935903e+01 1.88 1.433904696e+01 1.433904696e+01 1.90 1.243605588e+01 1.243605588e+01 1.92 1.072064955e+01 1.072064955e+01 1.94 9.174983475e+00 9.174983475e+00 1.96 7.782924188e+00 7.782924188e+00 1.98 6.529879297e+00 6.529879297e+00 2.00 5.402628435e+00 5.402628435e+00 2.02 4.389189496e+00 4.389189496e+00 2.04 3.478707458e+00 3.478707458e+00 2.06 2.661352388e+00 2.661352388e+00 2.08 1.928225357e+00 1.928225357e+00 2.10 1.271279061e+00 1.271279061e+00 2.12 6.832301402e-01 6.832301402e-01 2.14 1.574813962e-01 1.574813962e-01 2.16 -3.119479381e-01 -3.119479381e-01 2.18 -7.304917332e-01 -7.304917332e-01 2.20 -1.103070181e+00 -1.103070181e+00 2.22 -1.434122179e+00 -1.434122179e+00 2.24 -1.727655979e+00 -1.727655979e+00 2.26 -1.987300499e+00 -1.987300499e+00 2.28 -2.216341473e+00 -2.216341473e+00 2.30 -2.417753853e+00 -2.417753853e+00 2.32 -2.594231120e+00 -2.594231120e+00 2.34 -2.748211805e+00 -2.748211805e+00 2.36 -2.881903496e+00 -2.881903496e+00 2.38 -2.997304563e+00 -2.997304563e+00 2.40 -3.096223824e+00 -3.096223824e+00 2.42 -3.180298335e+00 -3.180298335e+00 2.44 -3.251009478e+00 -3.251009478e+00 2.46 -3.309689087e+00 -3.309689087e+00 2.48 -3.357506186e+00 -3.357506186e+00 2.50 -3.395512077e+00 -3.395512077e+00 2.52 -3.424661953e+00 -3.424661953e+00 2.54 -3.445823476e+00 -3.445823476e+00 2.56 -3.459777051e+00 -3.459777051e+00 2.58 -3.467191007e+00 -3.467191007e+00 2.60 -3.468662526e+00 -3.468662526e+00 2.62 -3.464738625e+00 -3.464738625e+00 2.64 -3.455920230e+00 -3.455920230e+00 2.66 -3.442665842e+00 -3.442665842e+00 2.68 -3.425394861e+00 -3.425394861e+00 2.70 -3.404490584e+00 -3.404490584e+00 2.72 -3.380302932e+00 -3.380302932e+00 2.74 -3.353150950e+00 -3.353150950e+00 2.76 -3.323325109e+00 -3.323325109e+00 2.78 -3.291089452e+00 -3.291089452e+00 2.80 -3.256683617e+00 -3.256683617e+00 2.82 -3.220324754e+00 -3.220324754e+00 2.84 -3.182209351e+00 -3.182209351e+00 2.86 -3.142514966e+00 -3.142514966e+00 2.88 -3.101401859e+00 -3.101401859e+00 2.90 -3.059014521e+00 -3.059014521e+00 2.92 -3.015483070e+00 -3.015483070e+00 2.94 -2.970924539e+00 -2.970924539e+00 2.96 -2.925444034e+00 -2.925444034e+00 2.98 -2.879135781e+00 -2.879135781e+00 3.00 -2.832084097e+00 -2.832084097e+00 3.02 -2.784359950e+00 -2.784359950e+00 3.04 -2.735978277e+00 -2.735978277e+00 3.06 -2.686984017e+00 -2.686984017e+00 3.08 -2.637639703e+00 -2.637639703e+00 3.10 -2.587857958e+00 -2.587857958e+00 3.12 -2.537679345e+00 -2.537679345e+00 3.14 -2.487143426e+00 -2.487143426e+00 3.16 -2.436287005e+00 -2.436287005e+00 3.18 -2.385145056e+00 -2.385145056e+00 3.20 -2.333751631e+00 -2.333751631e+00 3.22 -2.282140717e+00 -2.282140717e+00 3.24 -2.230347057e+00 -2.230347057e+00 3.26 -2.178406942e+00 -2.178406942e+00 3.28 -2.126359023e+00 -2.126359023e+00 3.30 -2.074245225e+00 -2.074245225e+00 3.32 -2.022111852e+00 -2.022111852e+00 3.34 -1.970010986e+00 -1.970010986e+00 3.36 -1.918002250e+00 -1.918002250e+00 3.38 -1.866154930e+00 -1.866154930e+00 3.40 -1.814550326e+00 -1.814550326e+00 3.42 -1.763284054e+00 -1.763284054e+00 3.44 -1.712467855e+00 -1.712467855e+00 3.46 -1.662230348e+00 -1.662230348e+00 3.48 -1.612716150e+00 -1.612716150e+00 3.50 -1.564082873e+00 -1.564082873e+00 3.52 -1.516495772e+00 -1.516495772e+00 3.54 -1.470120213e+00 -1.470120213e+00 3.56 -1.425112530e+00 -1.425112530e+00 3.58 -1.381610278e+00 -1.381610278e+00 3.60 -1.339723079e+00 -1.339723079e+00 3.62 -1.299525323e+00 -1.299525323e+00 3.64 -1.261051719e+00 -1.261051719e+00 3.66 -1.224296310e+00 -1.224296310e+00 3.68 -1.189214997e+00 -1.189214997e+00 3.70 -1.155731140e+00 -1.155731140e+00 3.72 -1.123743378e+00 -1.123743378e+00 3.74 -1.093134602e+00 -1.093134602e+00 3.76 -1.063780975e+00 -1.063780975e+00 3.78 -1.035560049e+00 -1.035560049e+00 3.80 -1.008357264e+00 -1.008357264e+00 3.82 -9.820704503e-01 -9.820704503e-01 3.84 -9.566122509e-01 -9.566122509e-01 3.86 -9.319106677e-01 -9.319106677e-01 3.88 -9.079080997e-01 -9.079080997e-01 3.90 -8.845593626e-01 -8.845593626e-01 3.92 -8.618291805e-01 -8.618291805e-01 3.94 -8.396895842e-01 -8.396895842e-01 3.96 -8.181175470e-01 -8.181175470e-01 3.98 -7.970930621e-01 -7.970930621e-01 4.00 -7.765977480e-01 -7.765977480e-01 4.02 -7.566139696e-01 -7.566139696e-01 4.04 -7.371243984e-01 -7.371243984e-01 4.06 -7.181119011e-01 -7.181119011e-01 4.08 -6.995596405e-01 -6.995596405e-01 4.10 -6.814512853e-01 -6.814512853e-01 4.12 -6.637712471e-01 -6.637712471e-01 4.14 -6.465048877e-01 -6.465048877e-01 4.16 -6.296386652e-01 -6.296386652e-01 4.18 -6.131602036e-01 -6.131602036e-01 4.20 -5.970582896e-01 -5.970582896e-01 4.22 -5.813228048e-01 -5.813228048e-01 4.24 -5.659446133e-01 -5.659446133e-01 4.26 -5.508895167e-01 -5.508895167e-01 4.28 -5.356415880e-01 -5.356415880e-01 4.30 -5.185441288e-01 -5.185441288e-01 4.32 -4.966119914e-01 -4.966119914e-01 4.34 -4.794381498e-01 -4.794381498e-01 4.36 -4.667754541e-01 -4.667754541e-01 4.38 -4.543884018e-01 -4.543884018e-01 4.40 -4.422726392e-01 -4.422726392e-01 4.42 -4.304238583e-01 -4.304238583e-01 4.44 -4.188377836e-01 -4.188377836e-01 4.46 -4.075101649e-01 -4.075101649e-01 4.48 -3.964367742e-01 -3.964367742e-01 4.50 -3.856134056e-01 -3.856134056e-01 4.52 -3.750358756e-01 -3.750358756e-01 4.54 -3.647000247e-01 -3.647000247e-01 4.56 -3.546017188e-01 -3.546017188e-01 4.58 -3.447368502e-01 -3.447368502e-01 4.60 -3.351013396e-01 -3.351013396e-01 4.62 -3.256911370e-01 -3.256911370e-01 4.64 -3.165022234e-01 -3.165022234e-01 4.66 -3.075306116e-01 -3.075306116e-01 4.68 -2.987723478e-01 -2.987723478e-01 4.70 -2.902235124e-01 -2.902235124e-01 4.72 -2.818802212e-01 -2.818802212e-01 4.74 -2.737386263e-01 -2.737386263e-01 4.76 -2.657949170e-01 -2.657949170e-01 4.78 -2.580453209e-01 -2.580453209e-01 4.80 -2.504861045e-01 -2.504861045e-01 4.82 -2.431135740e-01 -2.431135740e-01 4.84 -2.359240762e-01 -2.359240762e-01 4.86 -2.289139986e-01 -2.289139986e-01 4.88 -2.220797710e-01 -2.220797710e-01 4.90 -2.154178649e-01 -2.154178649e-01 4.92 -2.082574832e-01 -2.082574832e-01 4.94 -1.923671777e-01 -1.923671777e-01 4.96 -1.488565698e-01 -1.488565698e-01 4.98 -6.644323795e-02 -6.644323795e-02 5.00 -3.245450335e-24 -3.246199164e-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 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