# 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 = CuN2Ti # 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 3.495600440e+02 3.495600440e+02 1.00 3.205291306e+02 3.205291306e+02 1.02 2.942873395e+02 2.942873395e+02 1.04 2.705438621e+02 2.705438621e+02 1.06 2.490357236e+02 2.490357236e+02 1.08 2.295262951e+02 2.295262951e+02 1.10 2.118035079e+02 2.118035079e+02 1.12 1.956779219e+02 1.956779219e+02 1.14 1.809807539e+02 1.809807539e+02 1.16 1.675619325e+02 1.675619325e+02 1.18 1.552882353e+02 1.552882353e+02 1.20 1.440415333e+02 1.440415333e+02 1.22 1.337171609e+02 1.337171609e+02 1.24 1.242224213e+02 1.242224213e+02 1.26 1.154752267e+02 1.154752267e+02 1.28 1.074028701e+02 1.074028701e+02 1.30 9.994092485e+01 9.994092485e+01 1.32 9.303226162e+01 9.303226162e+01 1.34 8.662617462e+01 8.662617462e+01 1.36 8.067760895e+01 8.067760895e+01 1.38 7.514194763e+01 7.514194763e+01 1.40 7.224612194e+01 7.224612194e+01 1.42 7.198260872e+01 7.198260872e+01 1.44 7.163301089e+01 7.163301089e+01 1.46 7.008144990e+01 7.008144990e+01 1.48 6.709842424e+01 6.709842424e+01 1.50 6.288800460e+01 6.288800460e+01 1.52 5.782091285e+01 5.782091285e+01 1.54 5.228759759e+01 5.228759759e+01 1.56 4.662633977e+01 4.662633977e+01 1.58 4.109604604e+01 4.109604604e+01 1.60 3.587401791e+01 3.587401791e+01 1.62 3.106611650e+01 3.106611650e+01 1.64 2.672175357e+01 2.672175357e+01 1.66 2.284939698e+01 2.284939698e+01 1.68 1.943036322e+01 1.943036322e+01 1.70 1.642998763e+01 1.642998763e+01 1.72 1.380598122e+01 1.380598122e+01 1.74 1.151435655e+01 1.151435655e+01 1.76 9.513331624e+00 9.513331624e+00 1.78 7.765628960e+00 7.765628960e+00 1.80 6.239544300e+00 6.239544300e+00 1.82 4.908287326e+00 4.908287326e+00 1.84 3.748381902e+00 3.748381902e+00 1.86 2.739114697e+00 2.739114697e+00 1.88 1.862217183e+00 1.862217183e+00 1.90 1.101583969e+00 1.101583969e+00 1.92 4.430225702e-01 4.430225702e-01 1.94 -1.259686356e-01 -1.259686356e-01 1.96 -6.163969559e-01 -6.163969559e-01 1.98 -1.037949943e+00 -1.037949943e+00 2.00 -1.399149949e+00 -1.399149949e+00 2.02 -1.707490908e+00 -1.707490908e+00 2.04 -1.969559682e+00 -1.969559682e+00 2.06 -2.191143297e+00 -2.191143297e+00 2.08 -2.377323834e+00 -2.377323834e+00 2.10 -2.532562466e+00 -2.532562466e+00 2.12 -2.660773602e+00 -2.660773602e+00 2.14 -2.765390497e+00 -2.765390497e+00 2.16 -2.849423196e+00 -2.849423196e+00 2.18 -2.915509632e+00 -2.915509632e+00 2.20 -2.965960785e+00 -2.965960785e+00 2.22 -3.002800482e+00 -3.002800482e+00 2.24 -3.027800462e+00 -3.027800462e+00 2.26 -3.042511319e+00 -3.042511319e+00 2.28 -3.048289716e+00 -3.048289716e+00 2.30 -3.046322345e+00 -3.046322345e+00 2.32 -3.037647020e+00 -3.037647020e+00 2.34 -3.023171200e+00 -3.023171200e+00 2.36 -3.003688273e+00 -3.003688273e+00 2.38 -2.979891866e+00 -2.979891866e+00 2.40 -2.952388382e+00 -2.952388382e+00 2.42 -2.921708015e+00 -2.921708015e+00 2.44 -2.888314390e+00 -2.888314390e+00 2.46 -2.852613016e+00 -2.852613016e+00 2.48 -2.814958681e+00 -2.814958681e+00 2.50 -2.775661920e+00 -2.775661920e+00 2.52 -2.734994668e+00 -2.734994668e+00 2.54 -2.693195202e+00 -2.693195202e+00 2.56 -2.650472449e+00 -2.650472449e+00 2.58 -2.607009747e+00 -2.607009747e+00 2.60 -2.562968123e+00 -2.562968123e+00 2.62 -2.518489146e+00 -2.518489146e+00 2.64 -2.473697411e+00 -2.473697411e+00 2.66 -2.428702705e+00 -2.428702705e+00 2.68 -2.383601875e+00 -2.383601875e+00 2.70 -2.338480469e+00 -2.338480469e+00 2.72 -2.293414148e+00 -2.293414148e+00 2.74 -2.248469913e+00 -2.248469913e+00 2.76 -2.203707172e+00 -2.203707172e+00 2.78 -2.159178663e+00 -2.159178663e+00 2.80 -2.114931255e+00 -2.114931255e+00 2.82 -2.071006639e+00 -2.071006639e+00 2.84 -2.027441929e+00 -2.027441929e+00 2.86 -1.984270180e+00 -1.984270180e+00 2.88 -1.941520842e+00 -1.941520842e+00 2.90 -1.899220145e+00 -1.899220145e+00 2.92 -1.857391443e+00 -1.857391443e+00 2.94 -1.816055502e+00 -1.816055502e+00 2.96 -1.775230761e+00 -1.775230761e+00 2.98 -1.734933548e+00 -1.734933548e+00 3.00 -1.695178279e+00 -1.695178279e+00 3.02 -1.655977624e+00 -1.655977624e+00 3.04 -1.617342658e+00 -1.617342658e+00 3.06 -1.579282989e+00 -1.579282989e+00 3.08 -1.541806874e+00 -1.541806874e+00 3.10 -1.504921325e+00 -1.504921325e+00 3.12 -1.468632195e+00 -1.468632195e+00 3.14 -1.432944260e+00 -1.432944260e+00 3.16 -1.397861297e+00 -1.397861297e+00 3.18 -1.363386146e+00 -1.363386146e+00 3.20 -1.329520771e+00 -1.329520771e+00 3.22 -1.296266318e+00 -1.296266318e+00 3.24 -1.263623163e+00 -1.263623163e+00 3.26 -1.231590963e+00 -1.231590963e+00 3.28 -1.200168695e+00 -1.200168695e+00 3.30 -1.169354701e+00 -1.169354701e+00 3.32 -1.139146727e+00 -1.139146727e+00 3.34 -1.109541956e+00 -1.109541956e+00 3.36 -1.080537048e+00 -1.080537048e+00 3.38 -1.052128168e+00 -1.052128168e+00 3.40 -1.024311021e+00 -1.024311021e+00 3.42 -9.970808811e-01 -9.970808811e-01 3.44 -9.704326189e-01 -9.704326189e-01 3.46 -9.443607319e-01 -9.443607319e-01 3.48 -9.188593692e-01 -9.188593692e-01 3.50 -8.939223580e-01 -8.939223580e-01 3.52 -8.695432276e-01 -8.695432276e-01 3.54 -8.457152334e-01 -8.457152334e-01 3.56 -8.224313797e-01 -8.224313797e-01 3.58 -7.996844414e-01 -7.996844414e-01 3.60 -7.774669851e-01 -7.774669851e-01 3.62 -7.557713895e-01 -7.557713895e-01 3.64 -7.345898642e-01 -7.345898642e-01 3.66 -7.139144689e-01 -7.139144689e-01 3.68 -6.937371308e-01 -6.937371308e-01 3.70 -6.740496617e-01 -6.740496617e-01 3.72 -6.548437745e-01 -6.548437745e-01 3.74 -6.361110983e-01 -6.361110983e-01 3.76 -6.178431933e-01 -6.178431933e-01 3.78 -6.000315651e-01 -6.000315651e-01 3.80 -5.826676777e-01 -5.826676777e-01 3.82 -5.657429663e-01 -5.657429663e-01 3.84 -5.492488496e-01 -5.492488496e-01 3.86 -5.331767405e-01 -5.331767405e-01 3.88 -5.175180575e-01 -5.175180575e-01 3.90 -5.022642340e-01 -5.022642340e-01 3.92 -4.874067284e-01 -4.874067284e-01 3.94 -4.729370328e-01 -4.729370328e-01 3.96 -4.588466811e-01 -4.588466811e-01 3.98 -4.451272567e-01 -4.451272567e-01 4.00 -4.317704003e-01 -4.317704003e-01 4.02 -4.187678158e-01 -4.187678158e-01 4.04 -4.061112769e-01 -4.061112769e-01 4.06 -3.937926328e-01 -3.937926328e-01 4.08 -3.818038134e-01 -3.818038134e-01 4.10 -3.701368341e-01 -3.701368341e-01 4.12 -3.587838002e-01 -3.587838002e-01 4.14 -3.477369107e-01 -3.477369107e-01 4.16 -3.369884621e-01 -3.369884621e-01 4.18 -3.265308518e-01 -3.265308518e-01 4.20 -3.163565803e-01 -3.163565803e-01 4.22 -3.064582543e-01 -3.064582543e-01 4.24 -2.968285889e-01 -2.968285889e-01 4.26 -2.871799039e-01 -2.871799039e-01 4.28 -2.716816690e-01 -2.716816690e-01 4.30 -2.284386328e-01 -2.284386328e-01 4.32 -1.071068953e-01 -1.071068953e-01 4.34 -3.961623458e-02 -3.961623458e-02 4.36 -3.629882289e-02 -3.629882289e-02 4.38 -3.312674164e-02 -3.312674164e-02 4.40 -3.009336073e-02 -3.009336073e-02 4.42 -2.719227246e-02 -2.719227246e-02 4.44 -2.441728476e-02 -2.441728476e-02 4.46 -2.176241443e-02 -2.176241443e-02 4.48 -1.922188067e-02 -1.922188067e-02 4.50 -1.679009877e-02 -1.679009877e-02 4.52 -1.446167387e-02 -1.446167387e-02 4.54 -1.223139497e-02 -1.223139497e-02 4.56 -1.009422910e-02 -1.009422910e-02 4.58 -8.045315560e-03 -8.045315560e-03 4.60 -6.079960437e-03 -6.079960437e-03 4.62 -4.193631190e-03 -4.193631190e-03 4.64 -2.381951421e-03 -2.381951421e-03 4.66 -6.406958195e-04 -6.406958195e-04 4.68 1.034214774e-03 1.034214774e-03 4.70 2.646718126e-03 2.646718126e-03 4.72 4.200615214e-03 4.200615214e-03 4.74 5.699574689e-03 5.699574689e-03 4.76 7.147137173e-03 7.147137173e-03 4.78 8.546719390e-03 8.546719390e-03 4.80 9.901618169e-03 9.901618169e-03 4.82 1.121501425e-02 1.121501425e-02 4.84 1.248997596e-02 1.248997596e-02 4.86 1.372946273e-02 1.372946273e-02 4.88 1.493632839e-02 1.493632839e-02 4.90 1.611332437e-02 1.611332437e-02 4.92 1.633975624e-02 1.633975624e-02 4.94 4.235243424e-03 4.235243424e-03 4.96 -4.099854935e-02 -4.099854935e-02 4.98 -8.901623236e-02 -8.901623236e-02 5.00 -2.449032130e-22 -2.450627665e-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