# 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 = CrFeTi2 # 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 -2.258722803e+01 -2.258722803e+01 1.04 -2.425224719e+01 -2.425224719e+01 1.06 -2.587642971e+01 -2.587642971e+01 1.08 -2.736398219e+01 -2.736398219e+01 1.10 -2.861156143e+01 -2.861156143e+01 1.12 -2.954303756e+01 -2.954303756e+01 1.14 -2.997182508e+01 -2.997182508e+01 1.16 -2.979644387e+01 -2.979644387e+01 1.18 -2.916979554e+01 -2.916979554e+01 1.20 -2.817852678e+01 -2.817852678e+01 1.22 -2.688864036e+01 -2.688864036e+01 1.24 -2.551423308e+01 -2.551423308e+01 1.26 -2.425028301e+01 -2.425028301e+01 1.28 -2.308129945e+01 -2.308129945e+01 1.30 -2.198712132e+01 -2.198712132e+01 1.32 -2.106359966e+01 -2.106359966e+01 1.34 -2.038074550e+01 -2.038074550e+01 1.36 -1.993867527e+01 -1.993867527e+01 1.38 -1.971603630e+01 -1.971603630e+01 1.40 -1.970336057e+01 -1.970336057e+01 1.42 -1.990387828e+01 -1.990387828e+01 1.44 -2.035370379e+01 -2.035370379e+01 1.46 -2.104823287e+01 -2.104823287e+01 1.48 -2.191116761e+01 -2.191116761e+01 1.50 -2.284752168e+01 -2.284752168e+01 1.52 -2.377743995e+01 -2.377743995e+01 1.54 -2.464754437e+01 -2.464754437e+01 1.56 -2.539433014e+01 -2.539433014e+01 1.58 -2.596061962e+01 -2.596061962e+01 1.60 -2.632770659e+01 -2.632770659e+01 1.62 -2.649507305e+01 -2.649507305e+01 1.64 -2.641971950e+01 -2.641971950e+01 1.66 -2.602850873e+01 -2.602850873e+01 1.68 -2.527703127e+01 -2.527703127e+01 1.70 -2.420076876e+01 -2.420076876e+01 1.72 -2.286203843e+01 -2.286203843e+01 1.74 -2.131646182e+01 -2.131646182e+01 1.76 -1.963680207e+01 -1.963680207e+01 1.78 -1.789647559e+01 -1.789647559e+01 1.80 -1.615960025e+01 -1.615960025e+01 1.82 -1.447863863e+01 -1.447863863e+01 1.84 -1.288870883e+01 -1.288870883e+01 1.86 -1.139868297e+01 -1.139868297e+01 1.88 -9.998122308e+00 -9.998122308e+00 1.90 -8.674287223e+00 -8.674287223e+00 1.92 -7.424178572e+00 -7.424178572e+00 1.94 -6.255143461e+00 -6.255143461e+00 1.96 -5.170927081e+00 -5.170927081e+00 1.98 -4.153607429e+00 -4.153607429e+00 2.00 -3.181842656e+00 -3.181842656e+00 2.02 -2.246316142e+00 -2.246316142e+00 2.04 -1.344838431e+00 -1.344838431e+00 2.06 -4.749959513e-01 -4.749959513e-01 2.08 3.398032818e-01 3.398032818e-01 2.10 7.926870524e-01 7.926870524e-01 2.12 8.718472537e-01 8.718472537e-01 2.14 7.103539780e-01 7.103539780e-01 2.16 3.938331590e-01 3.938331590e-01 2.18 -1.543503984e-02 -1.543503984e-02 2.20 -4.704422500e-01 -4.704422500e-01 2.22 -9.373542983e-01 -9.373542983e-01 2.24 -1.394328509e+00 -1.394328509e+00 2.26 -1.826016155e+00 -1.826016155e+00 2.28 -2.222600191e+00 -2.222600191e+00 2.30 -2.577186126e+00 -2.577186126e+00 2.32 -2.885383568e+00 -2.885383568e+00 2.34 -3.148768982e+00 -3.148768982e+00 2.36 -3.371198775e+00 -3.371198775e+00 2.38 -3.556956815e+00 -3.556956815e+00 2.40 -3.711901512e+00 -3.711901512e+00 2.42 -3.840745342e+00 -3.840745342e+00 2.44 -3.947034692e+00 -3.947034692e+00 2.46 -4.034328116e+00 -4.034328116e+00 2.48 -4.106617728e+00 -4.106617728e+00 2.50 -4.168021799e+00 -4.168021799e+00 2.52 -4.222102966e+00 -4.222102966e+00 2.54 -4.270982439e+00 -4.270982439e+00 2.56 -4.315047319e+00 -4.315047319e+00 2.58 -4.354479138e+00 -4.354479138e+00 2.60 -4.389362785e+00 -4.389362785e+00 2.62 -4.419428793e+00 -4.419428793e+00 2.64 -4.443743444e+00 -4.443743444e+00 2.66 -4.461228630e+00 -4.461228630e+00 2.68 -4.470781164e+00 -4.470781164e+00 2.70 -4.471513688e+00 -4.471513688e+00 2.72 -4.463506683e+00 -4.463506683e+00 2.74 -4.447074776e+00 -4.447074776e+00 2.76 -4.422388051e+00 -4.422388051e+00 2.78 -4.389766549e+00 -4.389766549e+00 2.80 -4.349565492e+00 -4.349565492e+00 2.82 -4.302183150e+00 -4.302183150e+00 2.84 -4.248170316e+00 -4.248170316e+00 2.86 -4.188126298e+00 -4.188126298e+00 2.88 -4.122685352e+00 -4.122685352e+00 2.90 -4.052673769e+00 -4.052673769e+00 2.92 -3.978961678e+00 -3.978961678e+00 2.94 -3.902448332e+00 -3.902448332e+00 2.96 -3.824007789e+00 -3.824007789e+00 2.98 -3.744459926e+00 -3.744459926e+00 3.00 -3.664590113e+00 -3.664590113e+00 3.02 -3.585169913e+00 -3.585169913e+00 3.04 -3.506986362e+00 -3.506986362e+00 3.06 -3.430734561e+00 -3.430734561e+00 3.08 -3.356710836e+00 -3.356710836e+00 3.10 -3.285023278e+00 -3.285023278e+00 3.12 -3.215751430e+00 -3.215751430e+00 3.14 -3.148970169e+00 -3.148970169e+00 3.16 -3.084759473e+00 -3.084759473e+00 3.18 -3.023218709e+00 -3.023218709e+00 3.20 -2.964485887e+00 -2.964485887e+00 3.22 -2.908488848e+00 -2.908488848e+00 3.24 -2.854872493e+00 -2.854872493e+00 3.26 -2.803233174e+00 -2.803233174e+00 3.28 -2.753201136e+00 -2.753201136e+00 3.30 -2.704440349e+00 -2.704440349e+00 3.32 -2.656655115e+00 -2.656655115e+00 3.34 -2.608837262e+00 -2.608837262e+00 3.36 -2.558662464e+00 -2.558662464e+00 3.38 -2.504282630e+00 -2.504282630e+00 3.40 -2.444417867e+00 -2.444417867e+00 3.42 -2.378076800e+00 -2.378076800e+00 3.44 -2.304328314e+00 -2.304328314e+00 3.46 -2.222175567e+00 -2.222175567e+00 3.48 -2.130558837e+00 -2.130558837e+00 3.50 -2.028491547e+00 -2.028491547e+00 3.52 -1.915097738e+00 -1.915097738e+00 3.54 -1.789631950e+00 -1.789631950e+00 3.56 -1.651553964e+00 -1.651553964e+00 3.58 -1.500521787e+00 -1.500521787e+00 3.60 -1.336376585e+00 -1.336376585e+00 3.62 -1.161035634e+00 -1.161035634e+00 3.64 -1.019386574e+00 -1.019386574e+00 3.66 -9.590690722e-01 -9.590690722e-01 3.68 -9.010143856e-01 -9.010143856e-01 3.70 -8.456077401e-01 -8.456077401e-01 3.72 -7.931210880e-01 -7.931210880e-01 3.74 -7.436627939e-01 -7.436627939e-01 3.76 -6.972906618e-01 -6.972906618e-01 3.78 -6.540275364e-01 -6.540275364e-01 3.80 -6.138628657e-01 -6.138628657e-01 3.82 -5.767548384e-01 -5.767548384e-01 3.84 -5.426325881e-01 -5.426325881e-01 3.86 -5.114000945e-01 -5.114000945e-01 3.88 -4.829531474e-01 -4.829531474e-01 3.90 -4.571745326e-01 -4.571745326e-01 3.92 -4.339280935e-01 -4.339280935e-01 3.94 -4.130636704e-01 -4.130636704e-01 3.96 -3.944210751e-01 -3.944210751e-01 3.98 -3.778269778e-01 -3.778269778e-01 4.00 -3.630957806e-01 -3.630957806e-01 4.02 -3.500417698e-01 -3.500417698e-01 4.04 -3.384993553e-01 -3.384993553e-01 4.06 -3.283005417e-01 -3.283005417e-01 4.08 -3.192979527e-01 -3.192979527e-01 4.10 -3.113725395e-01 -3.113725395e-01 4.12 -3.044030689e-01 -3.044030689e-01 4.14 -2.982681397e-01 -2.982681397e-01 4.16 -2.928490291e-01 -2.928490291e-01 4.18 -2.880258101e-01 -2.880258101e-01 4.20 -2.836792159e-01 -2.836792159e-01 4.22 -2.796993997e-01 -2.796993997e-01 4.24 -2.759796613e-01 -2.759796613e-01 4.26 -2.724137545e-01 -2.724137545e-01 4.28 -2.688924541e-01 -2.688924541e-01 4.30 -2.652908123e-01 -2.652908123e-01 4.32 -2.614812526e-01 -2.614812526e-01 4.34 -2.573404831e-01 -2.573404831e-01 4.36 -2.528047414e-01 -2.528047414e-01 4.38 -2.478742110e-01 -2.478742110e-01 4.40 -2.425543376e-01 -2.425543376e-01 4.42 -2.368546141e-01 -2.368546141e-01 4.44 -2.307903138e-01 -2.307903138e-01 4.46 -2.243845639e-01 -2.243845639e-01 4.48 -2.176713286e-01 -2.176713286e-01 4.50 -2.106985559e-01 -2.106985559e-01 4.52 -2.035228020e-01 -2.035228020e-01 4.54 -1.961859360e-01 -1.961859360e-01 4.56 -1.887484010e-01 -1.887484010e-01 4.58 -1.812967704e-01 -1.812967704e-01 4.60 -1.739424759e-01 -1.739424759e-01 4.62 -1.668178465e-01 -1.668178465e-01 4.64 -1.600686558e-01 -1.600686558e-01 4.66 -1.538428375e-01 -1.538428375e-01 4.68 -1.482754377e-01 -1.482754377e-01 4.70 -1.434774794e-01 -1.434774794e-01 4.72 -1.395308365e-01 -1.395308365e-01 4.74 -1.364661550e-01 -1.364661550e-01 4.76 -1.342556000e-01 -1.342556000e-01 4.78 -1.328219891e-01 -1.328219891e-01 4.80 -1.320479135e-01 -1.320479135e-01 4.82 -1.317836692e-01 -1.317836692e-01 4.84 -1.318640365e-01 -1.318640365e-01 4.86 -1.321235422e-01 -1.321235422e-01 4.88 -1.324085165e-01 -1.324085165e-01 4.90 -1.325847723e-01 -1.325847723e-01 4.92 -1.325422586e-01 -1.325422586e-01 4.94 -1.321955469e-01 -1.321955469e-01 4.96 -1.314824711e-01 -1.314824711e-01 4.98 -1.303608681e-01 -1.303608681e-01 5.00 -1.288045528e-01 -1.288045528e-01 5.02 -1.268011915e-01 -1.268011915e-01 5.04 -1.243573206e-01 -1.243573206e-01 5.06 -1.214810250e-01 -1.214810250e-01 5.08 -1.181761686e-01 -1.181761686e-01 5.10 -1.144483139e-01 -1.144483139e-01 5.12 -1.103053081e-01 -1.103053081e-01 5.14 -1.057582929e-01 -1.057582929e-01 5.16 -1.008224181e-01 -1.008224181e-01 5.18 -9.551823667e-02 -9.551823667e-02 5.20 -8.987270316e-02 -8.987270316e-02 5.22 -8.391774703e-02 -8.391774703e-02 5.24 -7.769496954e-02 -7.769496954e-02 5.26 -7.125888698e-02 -7.125888698e-02 5.28 -6.467494778e-02 -6.467494778e-02 5.30 -5.801992283e-02 -5.801992283e-02 5.32 -5.138058575e-02 -5.138058575e-02 5.34 -4.485180399e-02 -4.485180399e-02 5.36 -3.853297991e-02 -3.853297991e-02 5.38 -3.252348731e-02 -3.252348731e-02 5.40 -2.691674014e-02 -2.691674014e-02 5.42 -2.179427643e-02 -2.179427643e-02 5.44 -1.721993223e-02 -1.721993223e-02 5.46 -1.323524013e-02 -1.323524013e-02 5.48 -9.856796899e-03 -9.856796899e-03 5.50 -7.075155429e-03 -7.075155429e-03 5.52 -4.860689411e-03 -4.860689411e-03 5.54 -3.162502197e-03 -3.162502197e-03 5.56 -1.914000212e-03 -1.914000212e-03 5.58 -1.041055557e-03 -1.041055557e-03 5.60 -4.682831628e-04 -4.682831628e-04 5.62 -1.240180091e-04 -1.240180091e-04 5.64 5.595691057e-05 5.595691057e-05 5.66 1.264730154e-04 1.264730154e-04 5.68 1.314370674e-04 1.314370674e-04 5.70 1.039879322e-04 1.039879322e-04 5.72 6.703520189e-05 6.703520189e-05 5.74 3.449923004e-05 3.449923004e-05 5.76 1.275312997e-05 1.275312997e-05 5.78 2.422668869e-06 2.422668869e-06 5.80 -2.395517240e-09 -2.437780171e-09 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