# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2025--Sharifi-H-Wick-C-D--Cu-Ti-Al # implementation = 2025--Sharifi-H--Cu-Ti-Al--LAMMPS--ipr1 # composition = AlCuTi2 # 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 2.142412954e+02 2.142412954e+02 1.00 2.155715769e+02 2.155715769e+02 1.02 2.156351511e+02 2.156351511e+02 1.04 2.144175160e+02 2.144175160e+02 1.06 2.119689410e+02 2.119689410e+02 1.08 2.083828231e+02 2.083828231e+02 1.10 2.037792408e+02 2.037792408e+02 1.12 1.982926385e+02 1.982926385e+02 1.14 1.920627528e+02 1.920627528e+02 1.16 1.852280790e+02 1.852280790e+02 1.18 1.779213148e+02 1.779213148e+02 1.20 1.702663245e+02 1.702663245e+02 1.22 1.623762700e+02 1.623762700e+02 1.24 1.543526142e+02 1.543526142e+02 1.26 1.462847759e+02 1.462847759e+02 1.28 1.382502569e+02 1.382502569e+02 1.30 1.303150956e+02 1.303150956e+02 1.32 1.225345443e+02 1.225345443e+02 1.34 1.149538989e+02 1.149538989e+02 1.36 1.076093980e+02 1.076093980e+02 1.38 1.005291531e+02 1.005291531e+02 1.40 9.373407105e+01 9.373407105e+01 1.42 8.723874890e+01 8.723874890e+01 1.44 8.105232179e+01 8.105232179e+01 1.46 7.517925220e+01 7.517925220e+01 1.48 6.962005671e+01 6.962005671e+01 1.50 6.437196724e+01 6.437196724e+01 1.52 5.942952372e+01 5.942952372e+01 1.54 5.478510159e+01 5.478510159e+01 1.56 5.042937609e+01 5.042937609e+01 1.58 4.635172739e+01 4.635172739e+01 1.60 4.254059129e+01 4.254059129e+01 1.62 3.898375938e+01 3.898375938e+01 1.64 3.566863370e+01 3.566863370e+01 1.66 3.258244043e+01 3.258244043e+01 1.68 2.971240698e+01 2.971240698e+01 1.70 2.704590683e+01 2.704590683e+01 1.72 2.457057591e+01 2.457057591e+01 1.74 2.227440441e+01 2.227440441e+01 1.76 2.014580722e+01 2.014580722e+01 1.78 1.817367598e+01 1.817367598e+01 1.80 1.634741588e+01 1.634741588e+01 1.82 1.465697010e+01 1.465697010e+01 1.84 1.309284892e+01 1.309284892e+01 1.86 1.164612742e+01 1.164612742e+01 1.88 1.030842246e+01 1.030842246e+01 1.90 9.071883683e+00 9.071883683e+00 1.92 7.929180487e+00 7.929180487e+00 1.94 6.873485269e+00 6.873485269e+00 1.96 5.898453955e+00 5.898453955e+00 1.98 4.998204254e+00 4.998204254e+00 2.00 4.167289499e+00 4.167289499e+00 2.02 3.400666498e+00 3.400666498e+00 2.04 2.693662662e+00 2.693662662e+00 2.06 2.041953852e+00 2.041953852e+00 2.08 1.441536424e+00 1.441536424e+00 2.10 8.887185824e-01 8.887185824e-01 2.12 3.800826220e-01 3.800826220e-01 2.14 -8.754665662e-02 -8.754665662e-02 2.16 -5.171192464e-01 -5.171192464e-01 2.18 -9.113758598e-01 -9.113758598e-01 2.20 -1.272862761e+00 -1.272862761e+00 2.22 -1.603945526e+00 -1.603945526e+00 2.24 -1.906821796e+00 -1.906821796e+00 2.26 -2.183533169e+00 -2.183533169e+00 2.28 -2.435976212e+00 -2.435976212e+00 2.30 -2.665912697e+00 -2.665912697e+00 2.32 -2.874979128e+00 -2.874979128e+00 2.34 -3.064695578e+00 -3.064695578e+00 2.36 -3.236473898e+00 -3.236473898e+00 2.38 -3.391625368e+00 -3.391625368e+00 2.40 -3.531367777e+00 -3.531367777e+00 2.42 -3.656832028e+00 -3.656832028e+00 2.44 -3.769068267e+00 -3.769068267e+00 2.46 -3.869051568e+00 -3.869051568e+00 2.48 -3.957687242e+00 -3.957687242e+00 2.50 -4.035815750e+00 -4.035815750e+00 2.52 -4.104217272e+00 -4.104217272e+00 2.54 -4.163617042e+00 -4.163617042e+00 2.56 -4.214707811e+00 -4.214707811e+00 2.58 -4.258146847e+00 -4.258146847e+00 2.60 -4.294540807e+00 -4.294540807e+00 2.62 -4.324449007e+00 -4.324449007e+00 2.64 -4.348387026e+00 -4.348387026e+00 2.66 -4.366830049e+00 -4.366830049e+00 2.68 -4.380215950e+00 -4.380215950e+00 2.70 -4.388942429e+00 -4.388942429e+00 2.72 -4.393360693e+00 -4.393360693e+00 2.74 -4.393792988e+00 -4.393792988e+00 2.76 -4.390537575e+00 -4.390537575e+00 2.78 -4.383870532e+00 -4.383870532e+00 2.80 -4.374047423e+00 -4.374047423e+00 2.82 -4.361304827e+00 -4.361304827e+00 2.84 -4.345861742e+00 -4.345861742e+00 2.86 -4.327920874e+00 -4.327920874e+00 2.88 -4.307669823e+00 -4.307669823e+00 2.90 -4.285282178e+00 -4.285282178e+00 2.92 -4.260918528e+00 -4.260918528e+00 2.94 -4.234727402e+00 -4.234727402e+00 2.96 -4.206846144e+00 -4.206846144e+00 2.98 -4.177401722e+00 -4.177401722e+00 3.00 -4.146511490e+00 -4.146511490e+00 3.02 -4.114283884e+00 -4.114283884e+00 3.04 -4.080819076e+00 -4.080819076e+00 3.06 -4.046209572e+00 -4.046209572e+00 3.08 -4.010540767e+00 -4.010540767e+00 3.10 -3.973891455e+00 -3.973891455e+00 3.12 -3.936334296e+00 -3.936334296e+00 3.14 -3.897936252e+00 -3.897936252e+00 3.16 -3.858758982e+00 -3.858758982e+00 3.18 -3.818859211e+00 -3.818859211e+00 3.20 -3.778289071e+00 -3.778289071e+00 3.22 -3.737096410e+00 -3.737096410e+00 3.24 -3.695325084e+00 -3.695325084e+00 3.26 -3.653015223e+00 -3.653015223e+00 3.28 -3.610203478e+00 -3.610203478e+00 3.30 -3.566923254e+00 -3.566923254e+00 3.32 -3.523204928e+00 -3.523204928e+00 3.34 -3.479076058e+00 -3.479076058e+00 3.36 -3.434561589e+00 -3.434561589e+00 3.38 -3.389684054e+00 -3.389684054e+00 3.40 -3.344463782e+00 -3.344463782e+00 3.42 -3.298919112e+00 -3.298919112e+00 3.44 -3.253066619e+00 -3.253066619e+00 3.46 -3.206921348e+00 -3.206921348e+00 3.48 -3.160497068e+00 -3.160497068e+00 3.50 -3.113806537e+00 -3.113806537e+00 3.52 -3.066861776e+00 -3.066861776e+00 3.54 -3.019674362e+00 -3.019674362e+00 3.56 -2.972255717e+00 -2.972255717e+00 3.58 -2.924617404e+00 -2.924617404e+00 3.60 -2.876771410e+00 -2.876771410e+00 3.62 -2.828730419e+00 -2.828730419e+00 3.64 -2.780508052e+00 -2.780508052e+00 3.66 -2.732119063e+00 -2.732119063e+00 3.68 -2.683579485e+00 -2.683579485e+00 3.70 -2.634906689e+00 -2.634906689e+00 3.72 -2.586119361e+00 -2.586119361e+00 3.74 -2.537237373e+00 -2.537237373e+00 3.76 -2.488281540e+00 -2.488281540e+00 3.78 -2.439273269e+00 -2.439273269e+00 3.80 -2.390234108e+00 -2.390234108e+00 3.82 -2.341185225e+00 -2.341185225e+00 3.84 -2.292146859e+00 -2.292146859e+00 3.86 -2.243137783e+00 -2.243137783e+00 3.88 -2.194174860e+00 -2.194174860e+00 3.90 -2.145272736e+00 -2.145272736e+00 3.92 -2.096443733e+00 -2.096443733e+00 3.94 -2.047697996e+00 -2.047697996e+00 3.96 -1.999043895e+00 -1.999043895e+00 3.98 -1.950488697e+00 -1.950488697e+00 4.00 -1.902039476e+00 -1.902039476e+00 4.02 -1.853704200e+00 -1.853704200e+00 4.04 -1.805492926e+00 -1.805492926e+00 4.06 -1.757419028e+00 -1.757419028e+00 4.08 -1.709500356e+00 -1.709500356e+00 4.10 -1.661760255e+00 -1.661760255e+00 4.12 -1.614228374e+00 -1.614228374e+00 4.14 -1.566941208e+00 -1.566941208e+00 4.16 -1.519942351e+00 -1.519942351e+00 4.18 -1.473282430e+00 -1.473282430e+00 4.20 -1.427018757e+00 -1.427018757e+00 4.22 -1.381214686e+00 -1.381214686e+00 4.24 -1.335938745e+00 -1.335938745e+00 4.26 -1.290457989e+00 -1.290457989e+00 4.28 -1.228275962e+00 -1.228275962e+00 4.30 -1.103756875e+00 -1.103756875e+00 4.32 -9.124996413e-01 -9.124996413e-01 4.34 -8.366382334e-01 -8.366382334e-01 4.36 -8.037852023e-01 -8.037852023e-01 4.38 -7.721951411e-01 -7.721951411e-01 4.40 -7.418550924e-01 -7.418550924e-01 4.42 -7.127448982e-01 -7.127448982e-01 4.44 -6.848377746e-01 -6.848377746e-01 4.46 -6.581009973e-01 -6.581009973e-01 4.48 -6.324966690e-01 -6.324966690e-01 4.50 -6.079825431e-01 -6.079825431e-01 4.52 -5.845128747e-01 -5.845128747e-01 4.54 -5.620392769e-01 -5.620392769e-01 4.56 -5.405115600e-01 -5.405115600e-01 4.58 -5.198785343e-01 -5.198785343e-01 4.60 -5.000887605e-01 -5.000887605e-01 4.62 -4.810912349e-01 -4.810912349e-01 4.64 -4.628359980e-01 -4.628359980e-01 4.66 -4.452746623e-01 -4.452746623e-01 4.68 -4.283608525e-01 -4.283608525e-01 4.70 -4.120505590e-01 -4.120505590e-01 4.72 -3.963024059e-01 -3.963024059e-01 4.74 -3.810778361e-01 -3.810778361e-01 4.76 -3.663412208e-01 -3.663412208e-01 4.78 -3.520598987e-01 -3.520598987e-01 4.80 -3.382041542e-01 -3.382041542e-01 4.82 -3.247471420e-01 -3.247471420e-01 4.84 -3.116647688e-01 -3.116647688e-01 4.86 -2.989355398e-01 -2.989355398e-01 4.88 -2.865403794e-01 -2.865403794e-01 4.90 -2.744624346e-01 -2.744624346e-01 4.92 -2.621870213e-01 -2.621870213e-01 4.94 -2.436321962e-01 -2.436321962e-01 4.96 -2.032283894e-01 -2.032283894e-01 4.98 -1.164036904e-01 -1.164036904e-01 5.00 -5.103556091e-22 -5.235208482e-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