# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2023--Liang-A-Goodelman-D-C-Hodge-A-M-et-al--Fe-Ni-Cr-Co-Ti # implementation = 2023--Liang-A--Fe-Ni-Cr-Co-Ti--LAMMPS--ipr1 # composition = CoFeTi2 # 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 2024-03-01 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 nan nan 1.00 nan nan 1.02 -5.312128492e+01 -5.312128492e+01 1.04 -5.345164330e+01 -5.345164330e+01 1.06 -5.385253325e+01 -5.385253325e+01 1.08 -5.420202604e+01 -5.420202604e+01 1.10 -5.440002131e+01 -5.440002131e+01 1.12 -5.436352626e+01 -5.436352626e+01 1.14 -5.378722564e+01 -5.378722564e+01 1.16 -5.246580905e+01 -5.246580905e+01 1.18 -5.054446567e+01 -5.054446567e+01 1.20 -4.815391129e+01 -4.815391129e+01 1.22 -4.549855350e+01 -4.549855350e+01 1.24 -4.288542163e+01 -4.288542163e+01 1.26 -4.045604942e+01 -4.045604942e+01 1.28 -3.804352267e+01 -3.804352267e+01 1.30 -3.560849935e+01 -3.560849935e+01 1.32 -3.335003639e+01 -3.335003639e+01 1.34 -3.143793319e+01 -3.143793319e+01 1.36 -2.987903363e+01 -2.987903363e+01 1.38 -2.862157832e+01 -2.862157832e+01 1.40 -2.763735350e+01 -2.763735350e+01 1.42 -2.695697868e+01 -2.695697868e+01 1.44 -2.666806476e+01 -2.666806476e+01 1.46 -2.679136238e+01 -2.679136238e+01 1.48 -2.724292489e+01 -2.724292489e+01 1.50 -2.788869378e+01 -2.788869378e+01 1.52 -2.861500703e+01 -2.861500703e+01 1.54 -2.934190810e+01 -2.934190810e+01 1.56 -3.000007997e+01 -3.000007997e+01 1.58 -3.053431152e+01 -3.053431152e+01 1.60 -3.093159217e+01 -3.093159217e+01 1.62 -3.118337772e+01 -3.118337772e+01 1.64 -3.121059956e+01 -3.121059956e+01 1.66 -3.088366344e+01 -3.088366344e+01 1.68 -3.010979051e+01 -3.010979051e+01 1.70 -2.890602958e+01 -2.890602958e+01 1.72 -2.733633956e+01 -2.733633956e+01 1.74 -2.545902652e+01 -2.545902652e+01 1.76 -2.336139823e+01 -2.336139823e+01 1.78 -2.114731732e+01 -2.114731732e+01 1.80 -1.892007420e+01 -1.892007420e+01 1.82 -1.676982567e+01 -1.676982567e+01 1.84 -1.475519247e+01 -1.475519247e+01 1.86 -1.289040730e+01 -1.289040730e+01 1.88 -1.115297412e+01 -1.115297412e+01 1.90 -9.514762331e+00 -9.514762331e+00 1.92 -7.962241075e+00 -7.962241075e+00 1.94 -6.501357036e+00 -6.501357036e+00 1.96 -5.142074018e+00 -5.142074018e+00 1.98 -3.873123640e+00 -3.873123640e+00 2.00 -2.681006703e+00 -2.681006703e+00 2.02 -1.562345353e+00 -1.562345353e+00 2.04 -5.132655835e-01 -5.132655835e-01 2.06 4.801388290e-01 4.801388290e-01 2.08 1.365313989e+00 1.365313989e+00 2.10 1.740236940e+00 1.740236940e+00 2.12 1.728641670e+00 1.728641670e+00 2.14 1.487924968e+00 1.487924968e+00 2.16 1.095637471e+00 1.095637471e+00 2.18 6.094873602e-01 6.094873602e-01 2.20 7.660206649e-02 7.660206649e-02 2.22 -4.667317078e-01 -4.667317078e-01 2.24 -9.964771752e-01 -9.964771752e-01 2.26 -1.496322938e+00 -1.496322938e+00 2.28 -1.956803957e+00 -1.956803957e+00 2.30 -2.371935110e+00 -2.371935110e+00 2.32 -2.737975293e+00 -2.737975293e+00 2.34 -3.055047683e+00 -3.055047683e+00 2.36 -3.324957921e+00 -3.324957921e+00 2.38 -3.550176354e+00 -3.550176354e+00 2.40 -3.735027786e+00 -3.735027786e+00 2.42 -3.885780889e+00 -3.885780889e+00 2.44 -4.008120884e+00 -4.008120884e+00 2.46 -4.107520232e+00 -4.107520232e+00 2.48 -4.189628454e+00 -4.189628454e+00 2.50 -4.260018604e+00 -4.260018604e+00 2.52 -4.323247640e+00 -4.323247640e+00 2.54 -4.380724534e+00 -4.380724534e+00 2.56 -4.432201720e+00 -4.432201720e+00 2.58 -4.477519251e+00 -4.477519251e+00 2.60 -4.516564260e+00 -4.516564260e+00 2.62 -4.549032248e+00 -4.549032248e+00 2.64 -4.574145202e+00 -4.574145202e+00 2.66 -4.590764144e+00 -4.590764144e+00 2.68 -4.597592930e+00 -4.597592930e+00 2.70 -4.594006196e+00 -4.594006196e+00 2.72 -4.580006604e+00 -4.580006604e+00 2.74 -4.556300182e+00 -4.556300182e+00 2.76 -4.523651438e+00 -4.523651438e+00 2.78 -4.482969716e+00 -4.482969716e+00 2.80 -4.435126720e+00 -4.435126720e+00 2.82 -4.380945224e+00 -4.380945224e+00 2.84 -4.321233953e+00 -4.321233953e+00 2.86 -4.256709895e+00 -4.256709895e+00 2.88 -4.187990958e+00 -4.187990958e+00 2.90 -4.115757550e+00 -4.115757550e+00 2.92 -4.040603611e+00 -4.040603611e+00 2.94 -3.963140375e+00 -3.963140375e+00 2.96 -3.884007074e+00 -3.884007074e+00 2.98 -3.803855796e+00 -3.803855796e+00 3.00 -3.723372254e+00 -3.723372254e+00 3.02 -3.643285333e+00 -3.643285333e+00 3.04 -3.564261753e+00 -3.564261753e+00 3.06 -3.486633548e+00 -3.486633548e+00 3.08 -3.410593508e+00 -3.410593508e+00 3.10 -3.336179236e+00 -3.336179236e+00 3.12 -3.263397985e+00 -3.263397985e+00 3.14 -3.192256362e+00 -3.192256362e+00 3.16 -3.122773437e+00 -3.122773437e+00 3.18 -3.055002428e+00 -3.055002428e+00 3.20 -2.989084383e+00 -2.989084383e+00 3.22 -2.924996602e+00 -2.924996602e+00 3.24 -2.862460443e+00 -2.862460443e+00 3.26 -2.801176754e+00 -2.801176754e+00 3.28 -2.740913275e+00 -2.740913275e+00 3.30 -2.681509084e+00 -2.681509084e+00 3.32 -2.622788811e+00 -2.622788811e+00 3.34 -2.564624056e+00 -2.564624056e+00 3.36 -2.506743090e+00 -2.506743090e+00 3.38 -2.448077860e+00 -2.448077860e+00 3.40 -2.387710719e+00 -2.387710719e+00 3.42 -2.324946055e+00 -2.324946055e+00 3.44 -2.259146177e+00 -2.259146177e+00 3.46 -2.189623254e+00 -2.189623254e+00 3.48 -2.115624689e+00 -2.115624689e+00 3.50 -2.036433614e+00 -2.036433614e+00 3.52 -1.951371756e+00 -1.951371756e+00 3.54 -1.859810830e+00 -1.859810830e+00 3.56 -1.761222236e+00 -1.761222236e+00 3.58 -1.655186247e+00 -1.655186247e+00 3.60 -1.541322194e+00 -1.541322194e+00 3.62 -1.419277173e+00 -1.419277173e+00 3.64 -1.288703224e+00 -1.288703224e+00 3.66 -1.149300413e+00 -1.149300413e+00 3.68 -1.001951486e+00 -1.001951486e+00 3.70 -8.447329162e-01 -8.447329162e-01 3.72 -8.020639310e-01 -8.020639310e-01 3.74 -7.639793565e-01 -7.639793565e-01 3.76 -7.291445605e-01 -7.291445605e-01 3.78 -6.974565131e-01 -6.974565131e-01 3.80 -6.687880249e-01 -6.687880249e-01 3.82 -6.429902817e-01 -6.429902817e-01 3.84 -6.198953729e-01 -6.198953729e-01 3.86 -5.993206712e-01 -5.993206712e-01 3.88 -5.810907513e-01 -5.810907513e-01 3.90 -5.650295111e-01 -5.650295111e-01 3.92 -5.509514550e-01 -5.509514550e-01 3.94 -5.386628321e-01 -5.386628321e-01 3.96 -5.279639734e-01 -5.279639734e-01 3.98 -5.186514063e-01 -5.186514063e-01 4.00 -5.105192307e-01 -5.105192307e-01 4.02 -5.033707358e-01 -5.033707358e-01 4.04 -4.970382354e-01 -4.970382354e-01 4.06 -4.913602042e-01 -4.913602042e-01 4.08 -4.862033224e-01 -4.862033224e-01 4.10 -4.814699676e-01 -4.814699676e-01 4.12 -4.770668215e-01 -4.770668215e-01 4.14 -4.729076961e-01 -4.729076961e-01 4.16 -4.689168259e-01 -4.689168259e-01 4.18 -4.650215284e-01 -4.650215284e-01 4.20 -4.611534030e-01 -4.611534030e-01 4.22 -4.572559837e-01 -4.572559837e-01 4.24 -4.532778505e-01 -4.532778505e-01 4.26 -4.491689735e-01 -4.491689735e-01 4.28 -4.448728428e-01 -4.448728428e-01 4.30 -4.403002955e-01 -4.403002955e-01 4.32 -4.353504594e-01 -4.353504594e-01 4.34 -4.299207967e-01 -4.299207967e-01 4.36 -4.239548528e-01 -4.239548528e-01 4.38 -4.174472180e-01 -4.174472180e-01 4.40 -4.103924131e-01 -4.103924131e-01 4.42 -4.027851408e-01 -4.027851408e-01 4.44 -3.946226260e-01 -3.946226260e-01 4.46 -3.859081018e-01 -3.859081018e-01 4.48 -3.766546836e-01 -3.766546836e-01 4.50 -3.668903740e-01 -3.668903740e-01 4.52 -3.566555842e-01 -3.566555842e-01 4.54 -3.459950898e-01 -3.459950898e-01 4.56 -3.349974314e-01 -3.349974314e-01 4.58 -3.237892884e-01 -3.237892884e-01 4.60 -3.125316655e-01 -3.125316655e-01 4.62 -3.014156337e-01 -3.014156337e-01 4.64 -2.906526507e-01 -2.906526507e-01 4.66 -2.804590841e-01 -2.804590841e-01 4.68 -2.710357299e-01 -2.710357299e-01 4.70 -2.625496691e-01 -2.625496691e-01 4.72 -2.551229408e-01 -2.551229408e-01 4.74 -2.488054553e-01 -2.488054553e-01 4.76 -2.435658904e-01 -2.435658904e-01 4.78 -2.393046631e-01 -2.393046631e-01 4.80 -2.358666498e-01 -2.358666498e-01 4.82 -2.330506799e-01 -2.330506799e-01 4.84 -2.306351538e-01 -2.306351538e-01 4.86 -2.283996871e-01 -2.283996871e-01 4.88 -2.261417079e-01 -2.261417079e-01 4.90 -2.236874256e-01 -2.236874256e-01 4.92 -2.208972244e-01 -2.208972244e-01 4.94 -2.176666840e-01 -2.176666840e-01 4.96 -2.139237380e-01 -2.139237380e-01 4.98 -2.096241899e-01 -2.096241899e-01 5.00 -2.047457243e-01 -2.047457243e-01 5.02 -1.992880003e-01 -1.992880003e-01 5.04 -1.932872841e-01 -1.932872841e-01 5.06 -1.867813885e-01 -1.867813885e-01 5.08 -1.798009792e-01 -1.798009792e-01 5.10 -1.723777330e-01 -1.723777330e-01 5.12 -1.645450526e-01 -1.645450526e-01 5.14 -1.563393046e-01 -1.563393046e-01 5.16 -1.478007783e-01 -1.478007783e-01 5.18 -1.389750414e-01 -1.389750414e-01 5.20 -1.299145307e-01 -1.299145307e-01 5.22 -1.206736052e-01 -1.206736052e-01 5.24 -1.112980811e-01 -1.112980811e-01 5.26 -1.018408669e-01 -1.018408669e-01 5.28 -9.236683797e-02 -9.236683797e-02 5.30 -8.295322442e-02 -8.295322442e-02 5.32 -7.368859563e-02 -7.368859563e-02 5.34 -6.467108747e-02 -6.467108747e-02 5.36 -5.600449581e-02 -5.600449581e-02 5.38 -4.779362652e-02 -4.779362652e-02 5.40 -4.013778928e-02 -4.013778928e-02 5.42 -3.312423186e-02 -3.312423186e-02 5.44 -2.682162953e-02 -2.682162953e-02 5.46 -2.127472929e-02 -2.127472929e-02 5.48 -1.650139263e-02 -1.650139263e-02 5.50 -1.249149421e-02 -1.249149421e-02 5.52 -9.209729745e-03 -9.209729745e-03 5.54 -6.598980271e-03 -6.598980271e-03 5.56 -4.581784699e-03 -4.581784699e-03 5.58 -3.070787491e-03 -3.070787491e-03 5.60 -1.976550864e-03 -1.976550864e-03 5.62 -1.213567191e-03 -1.213567191e-03 5.64 -7.042481917e-04 -7.042481917e-04 5.66 -3.811978130e-04 -3.811978130e-04 5.68 -1.887231636e-04 -1.887231636e-04 5.70 -8.281709247e-05 -8.281709247e-05 5.72 -3.039296441e-05 -3.039296441e-05 5.74 -8.185813580e-06 -8.185813580e-06 5.76 -9.729434233e-07 -9.729434233e-07 5.78 2.345184887e-07 2.345184887e-07 5.80 -1.585711480e-08 -1.583291401e-08 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