# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2020--Miraz-A-S-M-Dhariwal-N-Meng-W-J-et-al--Cu-N-Ti # implementation = 2020--Miraz-A-S-M--Cu-N-Ti--LAMMPS--ipr1 # composition = Cu2NTi # 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 nan nan 0.98 4.248334986e+02 4.248334986e+02 1.00 3.818534603e+02 3.818534603e+02 1.02 3.434977696e+02 3.434977696e+02 1.04 3.092937978e+02 3.092937978e+02 1.06 2.788039579e+02 2.788039579e+02 1.08 2.516270817e+02 2.516270817e+02 1.10 2.273982935e+02 2.273982935e+02 1.12 2.057878742e+02 2.057878742e+02 1.14 1.864994722e+02 1.864994722e+02 1.16 1.692679165e+02 1.692679165e+02 1.18 1.538568291e+02 1.538568291e+02 1.20 1.400561677e+02 1.400561677e+02 1.22 1.276797896e+02 1.276797896e+02 1.24 1.165631066e+02 1.165631066e+02 1.26 1.065608647e+02 1.065608647e+02 1.28 9.754507442e+01 9.754507442e+01 1.30 8.940310648e+01 8.940310648e+01 1.32 8.203595142e+01 8.203595142e+01 1.34 7.535664373e+01 7.535664373e+01 1.36 6.928884378e+01 6.928884378e+01 1.38 6.376103651e+01 6.376103651e+01 1.40 6.097710973e+01 6.097710973e+01 1.42 6.090987273e+01 6.090987273e+01 1.44 6.082420812e+01 6.082420812e+01 1.46 5.959008060e+01 5.959008060e+01 1.48 5.696600088e+01 5.696600088e+01 1.50 5.314581954e+01 5.314581954e+01 1.52 4.849155002e+01 4.849155002e+01 1.54 4.338624417e+01 4.338624417e+01 1.56 3.816192157e+01 3.816192157e+01 1.58 3.307220776e+01 3.307220776e+01 1.60 2.828996710e+01 2.828996710e+01 1.62 2.391734853e+01 2.391734853e+01 1.64 2.000067270e+01 2.000067270e+01 1.66 1.654584697e+01 1.654584697e+01 1.68 1.353208007e+01 1.353208007e+01 1.70 1.092301260e+01 1.092301260e+01 1.72 8.675103992e+00 8.675103992e+00 1.74 6.743531827e+00 6.743531827e+00 1.76 5.086029982e+00 5.086029982e+00 1.78 3.665118598e+00 3.665118598e+00 1.80 2.449088399e+00 2.449088399e+00 1.82 1.411289506e+00 1.411289506e+00 1.84 5.285048446e-01 5.285048446e-01 1.86 -2.196237108e-01 -2.196237108e-01 1.88 -8.509326025e-01 -8.509326025e-01 1.90 -1.381034712e+00 -1.381034712e+00 1.92 -1.823583627e+00 -1.823583627e+00 1.94 -2.190507604e+00 -2.190507604e+00 1.96 -2.492216234e+00 -2.492216234e+00 1.98 -2.737786900e+00 -2.737786900e+00 2.00 -2.935137808e+00 -2.935137808e+00 2.02 -3.091172235e+00 -3.091172235e+00 2.04 -3.211901279e+00 -3.211901279e+00 2.06 -3.302552131e+00 -3.302552131e+00 2.08 -3.367663792e+00 -3.367663792e+00 2.10 -3.411171715e+00 -3.411171715e+00 2.12 -3.436482401e+00 -3.436482401e+00 2.14 -3.446539287e+00 -3.446539287e+00 2.16 -3.443880856e+00 -3.443880856e+00 2.18 -3.430691766e+00 -3.430691766e+00 2.20 -3.408847949e+00 -3.408847949e+00 2.22 -3.379956264e+00 -3.379956264e+00 2.24 -3.345389339e+00 -3.345389339e+00 2.26 -3.306316232e+00 -3.306316232e+00 2.28 -3.263729305e+00 -3.263729305e+00 2.30 -3.218467807e+00 -3.218467807e+00 2.32 -3.171238551e+00 -3.171238551e+00 2.34 -3.122633990e+00 -3.122633990e+00 2.36 -3.073148046e+00 -3.073148046e+00 2.38 -3.023189923e+00 -3.023189923e+00 2.40 -2.973096161e+00 -2.973096161e+00 2.42 -2.923141145e+00 -2.923141145e+00 2.44 -2.873546242e+00 -2.873546242e+00 2.46 -2.824487743e+00 -2.824487743e+00 2.48 -2.776103756e+00 -2.776103756e+00 2.50 -2.728500175e+00 -2.728500175e+00 2.52 -2.681755836e+00 -2.681755836e+00 2.54 -2.635926974e+00 -2.635926974e+00 2.56 -2.591051054e+00 -2.591051054e+00 2.58 -2.547150064e+00 -2.547150064e+00 2.60 -2.504233339e+00 -2.504233339e+00 2.62 -2.462299971e+00 -2.462299971e+00 2.64 -2.421340863e+00 -2.421340863e+00 2.66 -2.381340471e+00 -2.381340471e+00 2.68 -2.342278281e+00 -2.342278281e+00 2.70 -2.304130048e+00 -2.304130048e+00 2.72 -2.266868834e+00 -2.266868834e+00 2.74 -2.230465877e+00 -2.230465877e+00 2.76 -2.194891307e+00 -2.194891307e+00 2.78 -2.160114728e+00 -2.160114728e+00 2.80 -2.126105703e+00 -2.126105703e+00 2.82 -2.092834133e+00 -2.092834133e+00 2.84 -2.060270562e+00 -2.060270562e+00 2.86 -2.028386414e+00 -2.028386414e+00 2.88 -1.997154169e+00 -1.997154169e+00 2.90 -1.966547498e+00 -1.966547498e+00 2.92 -1.936541348e+00 -1.936541348e+00 2.94 -1.907112002e+00 -1.907112002e+00 2.96 -1.878237108e+00 -1.878237108e+00 2.98 -1.849895682e+00 -1.849895682e+00 3.00 -1.822068098e+00 -1.822068098e+00 3.02 -1.794736061e+00 -1.794736061e+00 3.04 -1.767882567e+00 -1.767882567e+00 3.06 -1.741491853e+00 -1.741491853e+00 3.08 -1.715549343e+00 -1.715549343e+00 3.10 -1.690041589e+00 -1.690041589e+00 3.12 -1.664956201e+00 -1.664956201e+00 3.14 -1.640281785e+00 -1.640281785e+00 3.16 -1.616007871e+00 -1.616007871e+00 3.18 -1.592124847e+00 -1.592124847e+00 3.20 -1.568623886e+00 -1.568623886e+00 3.22 -1.545496879e+00 -1.545496879e+00 3.24 -1.522736367e+00 -1.522736367e+00 3.26 -1.500335475e+00 -1.500335475e+00 3.28 -1.478287848e+00 -1.478287848e+00 3.30 -1.456587585e+00 -1.456587585e+00 3.32 -1.435229184e+00 -1.435229184e+00 3.34 -1.414207476e+00 -1.414207476e+00 3.36 -1.393517577e+00 -1.393517577e+00 3.38 -1.373154830e+00 -1.373154830e+00 3.40 -1.353114756e+00 -1.353114756e+00 3.42 -1.333393004e+00 -1.333393004e+00 3.44 -1.313985313e+00 -1.313985313e+00 3.46 -1.294887464e+00 -1.294887464e+00 3.48 -1.276095247e+00 -1.276095247e+00 3.50 -1.257604422e+00 -1.257604422e+00 3.52 -1.239410696e+00 -1.239410696e+00 3.54 -1.221509691e+00 -1.221509691e+00 3.56 -1.203896924e+00 -1.203896924e+00 3.58 -1.186567788e+00 -1.186567788e+00 3.60 -1.169517538e+00 -1.169517538e+00 3.62 -1.152741285e+00 -1.152741285e+00 3.64 -1.136233986e+00 -1.136233986e+00 3.66 -1.119990444e+00 -1.119990444e+00 3.68 -1.104005315e+00 -1.104005315e+00 3.70 -1.088273109e+00 -1.088273109e+00 3.72 -1.072788206e+00 -1.072788206e+00 3.74 -1.057544867e+00 -1.057544867e+00 3.76 -1.042537252e+00 -1.042537252e+00 3.78 -1.027759441e+00 -1.027759441e+00 3.80 -1.013205453e+00 -1.013205453e+00 3.82 -9.988692755e-01 -9.988692755e-01 3.84 -9.847448836e-01 -9.847448836e-01 3.86 -9.708262702e-01 -9.708262702e-01 3.88 -9.571074704e-01 -9.571074704e-01 3.90 -9.435825886e-01 -9.435825886e-01 3.92 -9.302458230e-01 -9.302458230e-01 3.94 -9.170914906e-01 -9.170914906e-01 3.96 -9.041140495e-01 -9.041140495e-01 3.98 -8.913081197e-01 -8.913081197e-01 4.00 -8.786685014e-01 -8.786685014e-01 4.02 -8.661901915e-01 -8.661901915e-01 4.04 -8.538683964e-01 -8.538683964e-01 4.06 -8.416985431e-01 -8.416985431e-01 4.08 -8.296762864e-01 -8.296762864e-01 4.10 -8.177975143e-01 -8.177975143e-01 4.12 -8.060583498e-01 -8.060583498e-01 4.14 -7.944551505e-01 -7.944551505e-01 4.16 -7.829845055e-01 -7.829845055e-01 4.18 -7.716432307e-01 -7.716432307e-01 4.20 -7.604283606e-01 -7.604283606e-01 4.22 -7.493371400e-01 -7.493371400e-01 4.24 -7.383670133e-01 -7.383670133e-01 4.26 -7.282949879e-01 -7.282949879e-01 4.28 -7.347835017e-01 -7.347835017e-01 4.30 -7.941062977e-01 -7.941062977e-01 4.32 -8.756089748e-01 -8.756089748e-01 4.34 -8.742201369e-01 -8.742201369e-01 4.36 -8.618321167e-01 -8.618321167e-01 4.38 -8.495926150e-01 -8.495926150e-01 4.40 -8.375018968e-01 -8.375018968e-01 4.42 -8.255601435e-01 -8.255601435e-01 4.44 -8.137674525e-01 -8.137674525e-01 4.46 -8.021238370e-01 -8.021238370e-01 4.48 -7.906292257e-01 -7.906292257e-01 4.50 -7.792834637e-01 -7.792834637e-01 4.52 -7.680863126e-01 -7.680863126e-01 4.54 -7.570374521e-01 -7.570374521e-01 4.56 -7.461364812e-01 -7.461364812e-01 4.58 -7.353829198e-01 -7.353829198e-01 4.60 -7.247762109e-01 -7.247762109e-01 4.62 -7.143157227e-01 -7.143157227e-01 4.64 -7.040007510e-01 -7.040007510e-01 4.66 -6.938305219e-01 -6.938305219e-01 4.68 -6.838041947e-01 -6.838041947e-01 4.70 -6.739208648e-01 -6.739208648e-01 4.72 -6.641795666e-01 -6.641795666e-01 4.74 -6.545792770e-01 -6.545792770e-01 4.76 -6.451189183e-01 -6.451189183e-01 4.78 -6.357973615e-01 -6.357973615e-01 4.80 -6.266134295e-01 -6.266134295e-01 4.82 -6.175659006e-01 -6.175659006e-01 4.84 -6.086535110e-01 -6.086535110e-01 4.86 -5.998749587e-01 -5.998749587e-01 4.88 -5.912289060e-01 -5.912289060e-01 4.90 -5.827139828e-01 -5.827139828e-01 4.92 -5.738110115e-01 -5.738110115e-01 4.94 -5.575308965e-01 -5.575308965e-01 4.96 -5.072772426e-01 -5.072772426e-01 4.98 -3.374881588e-01 -3.374881588e-01 5.00 -3.145679276e-22 -3.143615748e-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 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