# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2025--Sharifi-H-Wick-C-D--Cr-Ti-Al # implementation = 2025--Sharifi-H--Cr-Ti-Al--LAMMPS--ipr1 # composition = Al2CrTi # 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 2.433557341e+02 2.433557341e+02 1.00 2.317429018e+02 2.317429018e+02 1.02 2.203395386e+02 2.203395386e+02 1.04 2.091519453e+02 2.091519453e+02 1.06 1.982005448e+02 1.982005448e+02 1.08 1.875125620e+02 1.875125620e+02 1.10 1.771170667e+02 1.771170667e+02 1.12 1.670417514e+02 1.670417514e+02 1.14 1.573109642e+02 1.573109642e+02 1.16 1.479446395e+02 1.479446395e+02 1.18 1.389578524e+02 1.389578524e+02 1.20 1.303607940e+02 1.303607940e+02 1.22 1.221590194e+02 1.221590194e+02 1.24 1.143538629e+02 1.143538629e+02 1.26 1.069429403e+02 1.069429403e+02 1.28 9.992068569e+01 9.992068569e+01 1.30 9.327888639e+01 9.327888639e+01 1.32 8.700719164e+01 8.700719164e+01 1.34 8.109358026e+01 8.109358026e+01 1.36 7.552477790e+01 7.552477790e+01 1.38 7.028662652e+01 7.028662652e+01 1.40 6.536440140e+01 6.536440140e+01 1.42 6.074307840e+01 6.074307840e+01 1.44 5.640755592e+01 5.640755592e+01 1.46 5.234283512e+01 5.234283512e+01 1.48 4.853416480e+01 4.853416480e+01 1.50 4.496715587e+01 4.496715587e+01 1.52 4.162786782e+01 4.162786782e+01 1.54 3.850287209e+01 3.850287209e+01 1.56 3.557929740e+01 3.557929740e+01 1.58 3.284485678e+01 3.284485678e+01 1.60 3.028786113e+01 3.028786113e+01 1.62 2.789722406e+01 2.789722406e+01 1.64 2.566245847e+01 2.566245847e+01 1.66 2.357366677e+01 2.357366677e+01 1.68 2.162152622e+01 2.162152622e+01 1.70 1.979727081e+01 1.979727081e+01 1.72 1.809267049e+01 1.809267049e+01 1.74 1.650000883e+01 1.650000883e+01 1.76 1.501205964e+01 1.501205964e+01 1.78 1.362206307e+01 1.362206307e+01 1.80 1.232369644e+01 1.232369644e+01 1.82 1.111108498e+01 1.111108498e+01 1.84 9.978756206e+00 9.978756206e+00 1.86 8.921579585e+00 8.921579585e+00 1.88 7.934748543e+00 7.934748543e+00 1.90 7.013764097e+00 7.013764097e+00 1.92 6.154418900e+00 6.154418900e+00 1.94 5.352781787e+00 5.352781787e+00 1.96 4.605181886e+00 4.605181886e+00 1.98 3.908190369e+00 3.908190369e+00 2.00 3.258605261e+00 3.258605261e+00 2.02 2.653438088e+00 2.653438088e+00 2.04 2.089898710e+00 2.089898710e+00 2.06 1.565386051e+00 1.565386051e+00 2.08 1.077472382e+00 1.077472382e+00 2.10 6.239063520e-01 6.239063520e-01 2.12 2.025861290e-01 2.025861290e-01 2.14 -1.884621074e-01 -1.884621074e-01 2.16 -5.510921744e-01 -5.510921744e-01 2.18 -8.870452835e-01 -8.870452835e-01 2.20 -1.197955946e+00 -1.197955946e+00 2.22 -1.485344498e+00 -1.485344498e+00 2.24 -1.750630251e+00 -1.750630251e+00 2.26 -1.995150232e+00 -1.995150232e+00 2.28 -2.220164159e+00 -2.220164159e+00 2.30 -2.426858803e+00 -2.426858803e+00 2.32 -2.616352142e+00 -2.616352142e+00 2.34 -2.789697298e+00 -2.789697298e+00 2.36 -2.947886274e+00 -2.947886274e+00 2.38 -3.091853492e+00 -3.091853492e+00 2.40 -3.222479128e+00 -3.222479128e+00 2.42 -3.340592239e+00 -3.340592239e+00 2.44 -3.446973692e+00 -3.446973692e+00 2.46 -3.542358878e+00 -3.542358878e+00 2.48 -3.627440247e+00 -3.627440247e+00 2.50 -3.702877808e+00 -3.702877808e+00 2.52 -3.769323232e+00 -3.769323232e+00 2.54 -3.827392948e+00 -3.827392948e+00 2.56 -3.877661903e+00 -3.877661903e+00 2.58 -3.920666333e+00 -3.920666333e+00 2.60 -3.956906363e+00 -3.956906363e+00 2.62 -3.986848508e+00 -3.986848508e+00 2.64 -4.010929224e+00 -4.010929224e+00 2.66 -4.029556712e+00 -4.029556712e+00 2.68 -4.043111544e+00 -4.043111544e+00 2.70 -4.051942774e+00 -4.051942774e+00 2.72 -4.056360734e+00 -4.056360734e+00 2.74 -4.056653764e+00 -4.056653764e+00 2.76 -4.053092456e+00 -4.053092456e+00 2.78 -4.045930805e+00 -4.045930805e+00 2.80 -4.035407288e+00 -4.035407288e+00 2.82 -4.021745878e+00 -4.021745878e+00 2.84 -4.005156993e+00 -4.005156993e+00 2.86 -3.985838398e+00 -3.985838398e+00 2.88 -3.963976068e+00 -3.963976068e+00 2.90 -3.939745019e+00 -3.939745019e+00 2.92 -3.913310130e+00 -3.913310130e+00 2.94 -3.884826956e+00 -3.884826956e+00 2.96 -3.854442552e+00 -3.854442552e+00 2.98 -3.822296300e+00 -3.822296300e+00 3.00 -3.788520772e+00 -3.788520772e+00 3.02 -3.753242594e+00 -3.753242594e+00 3.04 -3.716583353e+00 -3.716583353e+00 3.06 -3.678660511e+00 -3.678660511e+00 3.08 -3.639588327e+00 -3.639588327e+00 3.10 -3.599478780e+00 -3.599478780e+00 3.12 -3.558442443e+00 -3.558442443e+00 3.14 -3.516589283e+00 -3.516589283e+00 3.16 -3.474029334e+00 -3.474029334e+00 3.18 -3.430873157e+00 -3.430873157e+00 3.20 -3.387232032e+00 -3.387232032e+00 3.22 -3.343217786e+00 -3.343217786e+00 3.24 -3.298942189e+00 -3.298942189e+00 3.26 -3.254515885e+00 -3.254515885e+00 3.28 -3.210046827e+00 -3.210046827e+00 3.30 -3.165638287e+00 -3.165638287e+00 3.32 -3.121386557e+00 -3.121386557e+00 3.34 -3.077378521e+00 -3.077378521e+00 3.36 -3.033689350e+00 -3.033689350e+00 3.38 -2.990380583e+00 -2.990380583e+00 3.40 -2.947498867e+00 -2.947498867e+00 3.42 -2.905075538e+00 -2.905075538e+00 3.44 -2.863127175e+00 -2.863127175e+00 3.46 -2.821657097e+00 -2.821657097e+00 3.48 -2.780657690e+00 -2.780657690e+00 3.50 -2.740113325e+00 -2.740113325e+00 3.52 -2.700003575e+00 -2.700003575e+00 3.54 -2.660306409e+00 -2.660306409e+00 3.56 -2.621001095e+00 -2.621001095e+00 3.58 -2.582070557e+00 -2.582070557e+00 3.60 -2.543503072e+00 -2.543503072e+00 3.62 -2.505293245e+00 -2.505293245e+00 3.64 -2.467442305e+00 -2.467442305e+00 3.66 -2.429957822e+00 -2.429957822e+00 3.68 -2.392853005e+00 -2.392853005e+00 3.70 -2.356145708e+00 -2.356145708e+00 3.72 -2.319857308e+00 -2.319857308e+00 3.74 -2.284011541e+00 -2.284011541e+00 3.76 -2.248633373e+00 -2.248633373e+00 3.78 -2.213747915e+00 -2.213747915e+00 3.80 -2.179379395e+00 -2.179379395e+00 3.82 -2.145550177e+00 -2.145550177e+00 3.84 -2.112279822e+00 -2.112279822e+00 3.86 -2.079584206e+00 -2.079584206e+00 3.88 -2.047474732e+00 -2.047474732e+00 3.90 -2.015957674e+00 -2.015957674e+00 3.92 -1.985033708e+00 -1.985033708e+00 3.94 -1.954697671e+00 -1.954697671e+00 3.96 -1.924938594e+00 -1.924938594e+00 3.98 -1.895739998e+00 -1.895739998e+00 4.00 -1.867080470e+00 -1.867080470e+00 4.02 -1.838934461e+00 -1.838934461e+00 4.04 -1.811273270e+00 -1.811273270e+00 4.06 -1.784066140e+00 -1.784066140e+00 4.08 -1.757281403e+00 -1.757281403e+00 4.10 -1.730887590e+00 -1.730887590e+00 4.12 -1.704854449e+00 -1.704854449e+00 4.14 -1.679153825e+00 -1.679153825e+00 4.16 -1.653760346e+00 -1.653760346e+00 4.18 -1.628651906e+00 -1.628651906e+00 4.20 -1.603809943e+00 -1.603809943e+00 4.22 -1.579219518e+00 -1.579219518e+00 4.24 -1.554869213e+00 -1.554869213e+00 4.26 -1.530506114e+00 -1.530506114e+00 4.28 -1.500785445e+00 -1.500785445e+00 4.30 -1.445370648e+00 -1.445370648e+00 4.32 -1.332532061e+00 -1.332532061e+00 4.34 -1.274120577e+00 -1.274120577e+00 4.36 -1.250708579e+00 -1.250708579e+00 4.38 -1.227631334e+00 -1.227631334e+00 4.40 -1.204887789e+00 -1.204887789e+00 4.42 -1.182476751e+00 -1.182476751e+00 4.44 -1.160396869e+00 -1.160396869e+00 4.46 -1.138646621e+00 -1.138646621e+00 4.48 -1.117224322e+00 -1.117224322e+00 4.50 -1.096128132e+00 -1.096128132e+00 4.52 -1.075356057e+00 -1.075356057e+00 4.54 -1.054905967e+00 -1.054905967e+00 4.56 -1.034775602e+00 -1.034775602e+00 4.58 -1.014962579e+00 -1.014962579e+00 4.60 -9.954644070e-01 -9.954644070e-01 4.62 -9.762784893e-01 -9.762784893e-01 4.64 -9.574021355e-01 -9.574021355e-01 4.66 -9.388325678e-01 -9.388325678e-01 4.68 -9.205669283e-01 -9.205669283e-01 4.70 -9.026022862e-01 -9.026022862e-01 4.72 -8.849356442e-01 -8.849356442e-01 4.74 -8.675639446e-01 -8.675639446e-01 4.76 -8.504840754e-01 -8.504840754e-01 4.78 -8.336928757e-01 -8.336928757e-01 4.80 -8.171871413e-01 -8.171871413e-01 4.82 -8.009636291e-01 -8.009636291e-01 4.84 -7.850190624e-01 -7.850190624e-01 4.86 -7.693501351e-01 -7.693501351e-01 4.88 -7.539535162e-01 -7.539535162e-01 4.90 -7.388258534e-01 -7.388258534e-01 4.92 -7.228859368e-01 -7.228859368e-01 4.94 -6.922904472e-01 -6.922904472e-01 4.96 -6.054925186e-01 -6.054925186e-01 4.98 -3.730866906e-01 -3.730866906e-01 5.00 -4.545951269e-22 -4.540063479e-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