# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2022--Daramola-A-Bonny-G-Adjanor-G-et-al--Fe-Ni-Cr-Mn # implementation = 2022--Daramola-A--Fe-Ni-Cr-Mn--LAMMPS--ipr1 # composition = CrFeNi2 # 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 2024-11-27 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 2.877428464e+04 2.877428464e+04 1.02 2.640535222e+04 2.640535222e+04 1.04 2.423522898e+04 2.423522898e+04 1.06 2.224883115e+04 2.224883115e+04 1.08 2.042816277e+04 2.042816277e+04 1.10 1.875488476e+04 1.875488476e+04 1.12 1.721445197e+04 1.721445197e+04 1.14 1.579509433e+04 1.579509433e+04 1.16 1.448657385e+04 1.448657385e+04 1.18 1.327963813e+04 1.327963813e+04 1.20 1.216544202e+04 1.216544202e+04 1.22 1.113467228e+04 1.113467228e+04 1.24 1.017984601e+04 1.017984601e+04 1.26 9.294299296e+03 9.294299296e+03 1.28 8.471991860e+03 8.471991860e+03 1.30 7.707612136e+03 7.707612136e+03 1.32 6.996433094e+03 6.996433094e+03 1.34 6.335007454e+03 6.335007454e+03 1.36 5.721425173e+03 5.721425173e+03 1.38 5.153278783e+03 5.153278783e+03 1.40 4.625652643e+03 4.625652643e+03 1.42 4.133960397e+03 4.133960397e+03 1.44 3.675356162e+03 3.675356162e+03 1.46 3.247335474e+03 3.247335474e+03 1.48 2.847454801e+03 2.847454801e+03 1.50 2.473742228e+03 2.473742228e+03 1.52 2.124457082e+03 2.124457082e+03 1.54 1.797873010e+03 1.797873010e+03 1.56 1.492267753e+03 1.492267753e+03 1.58 1.206199064e+03 1.206199064e+03 1.60 9.473815869e+02 9.473815869e+02 1.62 7.420316826e+02 7.420316826e+02 1.64 5.813641538e+02 5.813641538e+02 1.66 4.556869960e+02 4.556869960e+02 1.68 3.574078804e+02 3.574078804e+02 1.70 2.804275992e+02 2.804275992e+02 1.72 2.199733754e+02 2.199733754e+02 1.74 1.724011219e+02 1.724011219e+02 1.76 1.349227169e+02 1.349227169e+02 1.78 1.053810716e+02 1.053810716e+02 1.80 8.209890257e+01 8.209890257e+01 1.82 6.376678371e+01 6.376678371e+01 1.84 4.933834050e+01 4.933834050e+01 1.86 3.797737451e+01 3.797737451e+01 1.88 2.903262920e+01 2.903262920e+01 1.90 2.199644433e+01 2.199644433e+01 1.92 1.646792588e+01 1.646792588e+01 1.94 1.212791548e+01 1.212791548e+01 1.96 8.721677371e+00 8.721677371e+00 1.98 6.045533886e+00 6.045533886e+00 2.00 3.936620973e+00 3.936620973e+00 2.02 2.266601389e+00 2.266601389e+00 2.04 9.398072363e-01 9.398072363e-01 2.06 -1.171392776e-01 -1.171392776e-01 2.08 -9.615878773e-01 -9.615878773e-01 2.10 -1.638189061e+00 -1.638189061e+00 2.12 -2.181368806e+00 -2.181368806e+00 2.14 -2.617852580e+00 -2.617852580e+00 2.16 -2.967893556e+00 -2.967893556e+00 2.18 -3.247224522e+00 -3.247224522e+00 2.20 -3.469014520e+00 -3.469014520e+00 2.22 -3.643825466e+00 -3.643825466e+00 2.24 -3.779975694e+00 -3.779975694e+00 2.26 -3.884207945e+00 -3.884207945e+00 2.28 -3.962352784e+00 -3.962352784e+00 2.30 -4.020066779e+00 -4.020066779e+00 2.32 -4.062958457e+00 -4.062958457e+00 2.34 -4.096118459e+00 -4.096118459e+00 2.36 -4.123631373e+00 -4.123631373e+00 2.38 -4.147430837e+00 -4.147430837e+00 2.40 -4.167265552e+00 -4.167265552e+00 2.42 -4.182189512e+00 -4.182189512e+00 2.44 -4.191591831e+00 -4.191591831e+00 2.46 -4.195385692e+00 -4.195385692e+00 2.48 -4.193753148e+00 -4.193753148e+00 2.50 -4.186573605e+00 -4.186573605e+00 2.52 -4.173538875e+00 -4.173538875e+00 2.54 -4.154322765e+00 -4.154322765e+00 2.56 -4.128668949e+00 -4.128668949e+00 2.58 -4.096855849e+00 -4.096855849e+00 2.60 -4.059400576e+00 -4.059400576e+00 2.62 -4.016772396e+00 -4.016772396e+00 2.64 -3.969426584e+00 -3.969426584e+00 2.66 -3.917896361e+00 -3.917896361e+00 2.68 -3.862794587e+00 -3.862794587e+00 2.70 -3.804795451e+00 -3.804795451e+00 2.72 -3.744615688e+00 -3.744615688e+00 2.74 -3.682860046e+00 -3.682860046e+00 2.76 -3.619914741e+00 -3.619914741e+00 2.78 -3.556126785e+00 -3.556126785e+00 2.80 -3.491912196e+00 -3.491912196e+00 2.82 -3.427682348e+00 -3.427682348e+00 2.84 -3.363733292e+00 -3.363733292e+00 2.86 -3.300342030e+00 -3.300342030e+00 2.88 -3.237749282e+00 -3.237749282e+00 2.90 -3.176157873e+00 -3.176157873e+00 2.92 -3.115688191e+00 -3.115688191e+00 2.94 -3.056415840e+00 -3.056415840e+00 2.96 -2.998398480e+00 -2.998398480e+00 2.98 -2.941646909e+00 -2.941646909e+00 3.00 -2.886060879e+00 -2.886060879e+00 3.02 -2.831522606e+00 -2.831522606e+00 3.04 -2.777920371e+00 -2.777920371e+00 3.06 -2.725145565e+00 -2.725145565e+00 3.08 -2.673083053e+00 -2.673083053e+00 3.10 -2.621575767e+00 -2.621575767e+00 3.12 -2.570426520e+00 -2.570426520e+00 3.14 -2.519428903e+00 -2.519428903e+00 3.16 -2.468367945e+00 -2.468367945e+00 3.18 -2.417048212e+00 -2.417048212e+00 3.20 -2.365353372e+00 -2.365353372e+00 3.22 -2.313186456e+00 -2.313186456e+00 3.24 -2.260498882e+00 -2.260498882e+00 3.26 -2.207373906e+00 -2.207373906e+00 3.28 -2.154011771e+00 -2.154011771e+00 3.30 -2.100745099e+00 -2.100745099e+00 3.32 -2.047994628e+00 -2.047994628e+00 3.34 -1.996122390e+00 -1.996122390e+00 3.36 -1.945277717e+00 -1.945277717e+00 3.38 -1.895382943e+00 -1.895382943e+00 3.40 -1.846251424e+00 -1.846251424e+00 3.42 -1.797712421e+00 -1.797712421e+00 3.44 -1.749669862e+00 -1.749669862e+00 3.46 -1.702111540e+00 -1.702111540e+00 3.48 -1.655067444e+00 -1.655067444e+00 3.50 -1.608581615e+00 -1.608581615e+00 3.52 -1.562693371e+00 -1.562693371e+00 3.54 -1.517424278e+00 -1.517424278e+00 3.56 -1.472770925e+00 -1.472770925e+00 3.58 -1.428715518e+00 -1.428715518e+00 3.60 -1.385224873e+00 -1.385224873e+00 3.62 -1.342248500e+00 -1.342248500e+00 3.64 -1.299717918e+00 -1.299717918e+00 3.66 -1.257548910e+00 -1.257548910e+00 3.68 -1.215644978e+00 -1.215644978e+00 3.70 -1.173908644e+00 -1.173908644e+00 3.72 -1.132282186e+00 -1.132282186e+00 3.74 -1.090798074e+00 -1.090798074e+00 3.76 -1.049640655e+00 -1.049640655e+00 3.78 -1.009201988e+00 -1.009201988e+00 3.80 -9.700868608e-01 -9.700868608e-01 3.82 -9.329751107e-01 -9.329751107e-01 3.84 -8.984991458e-01 -8.984991458e-01 3.86 -8.670876994e-01 -8.670876994e-01 3.88 -8.388230370e-01 -8.388230370e-01 3.90 -8.134380514e-01 -8.134380514e-01 3.92 -7.904322867e-01 -7.904322867e-01 3.94 -7.692397411e-01 -7.692397411e-01 3.96 -7.493672574e-01 -7.493672574e-01 3.98 -7.304345598e-01 -7.304345598e-01 4.00 -7.121988355e-01 -7.121988355e-01 4.02 -6.945456351e-01 -6.945456351e-01 4.04 -6.774238600e-01 -6.774238600e-01 4.06 -6.607906364e-01 -6.607906364e-01 4.08 -6.446026071e-01 -6.446026071e-01 4.10 -6.288118578e-01 -6.288118578e-01 4.12 -6.133749639e-01 -6.133749639e-01 4.14 -5.982495614e-01 -5.982495614e-01 4.16 -5.833976706e-01 -5.833976706e-01 4.18 -5.688194912e-01 -5.688194912e-01 4.20 -5.545399871e-01 -5.545399871e-01 4.22 -5.405848897e-01 -5.405848897e-01 4.24 -5.269785157e-01 -5.269785157e-01 4.26 -5.137344020e-01 -5.137344020e-01 4.28 -5.008698241e-01 -5.008698241e-01 4.30 -4.884118926e-01 -4.884118926e-01 4.32 -4.763876263e-01 -4.763876263e-01 4.34 -4.648255744e-01 -4.648255744e-01 4.36 -4.537532551e-01 -4.537532551e-01 4.38 -4.431034025e-01 -4.431034025e-01 4.40 -4.328208195e-01 -4.328208195e-01 4.42 -4.229878063e-01 -4.229878063e-01 4.44 -4.136382336e-01 -4.136382336e-01 4.46 -4.047831623e-01 -4.047831623e-01 4.48 -3.964098039e-01 -3.964098039e-01 4.50 -3.885018412e-01 -3.885018412e-01 4.52 -3.810222100e-01 -3.810222100e-01 4.54 -3.739710178e-01 -3.739710178e-01 4.56 -3.673614677e-01 -3.673614677e-01 4.58 -3.608588808e-01 -3.608588808e-01 4.60 -3.541449728e-01 -3.541449728e-01 4.62 -3.470810869e-01 -3.470810869e-01 4.64 -3.396091811e-01 -3.396091811e-01 4.66 -3.317933320e-01 -3.317933320e-01 4.68 -3.238455818e-01 -3.238455818e-01 4.70 -3.160985878e-01 -3.160985878e-01 4.72 -3.089582936e-01 -3.089582936e-01 4.74 -3.025746689e-01 -3.025746689e-01 4.76 -2.967971435e-01 -2.967971435e-01 4.78 -2.913953571e-01 -2.913953571e-01 4.80 -2.861647272e-01 -2.861647272e-01 4.82 -2.809014274e-01 -2.809014274e-01 4.84 -2.754513233e-01 -2.754513233e-01 4.86 -2.697303403e-01 -2.697303403e-01 4.88 -2.637093970e-01 -2.637093970e-01 4.90 -2.573870865e-01 -2.573870865e-01 4.92 -2.507827745e-01 -2.507827745e-01 4.94 -2.439162129e-01 -2.439162129e-01 4.96 -2.368056376e-01 -2.368056376e-01 4.98 -2.294671342e-01 -2.294671342e-01 5.00 -2.219105638e-01 -2.219105638e-01 5.02 -2.141219347e-01 -2.141219347e-01 5.04 -2.061351947e-01 -2.061351947e-01 5.06 -1.979855718e-01 -1.979855718e-01 5.08 -1.896963326e-01 -1.896963326e-01 5.10 -1.812792440e-01 -1.812792440e-01 5.12 -1.727347657e-01 -1.727347657e-01 5.14 -1.640520328e-01 -1.640520328e-01 5.16 -1.552087473e-01 -1.552087473e-01 5.18 -1.461711949e-01 -1.461711949e-01 5.20 -1.368947833e-01 -1.368947833e-01 5.22 -1.273257799e-01 -1.273257799e-01 5.24 -1.174053398e-01 -1.174053398e-01 5.26 -1.070774445e-01 -1.070774445e-01 5.28 -9.630282108e-02 -9.630282108e-02 5.30 -8.508080753e-02 -8.508080753e-02 5.32 -7.347945003e-02 -7.347945003e-02 5.34 -6.166950474e-02 -6.166950474e-02 5.36 -4.994977053e-02 -4.994977053e-02 5.38 -3.873900140e-02 -3.873900140e-02 5.40 -2.852307041e-02 -2.852307041e-02 5.42 -1.975682259e-02 -1.975682259e-02 5.44 -1.274552716e-02 -1.274552716e-02 5.46 -7.565497978e-03 -7.565497978e-03 5.48 -4.062575426e-03 -4.062575426e-03 5.50 -1.921414081e-03 -1.921414081e-03 5.52 -7.637256139e-04 -7.637256139e-04 5.54 -2.328521332e-04 -2.328521332e-04 5.56 -4.414104426e-05 -4.414104426e-05 5.58 -2.642641497e-06 -2.642641497e-06 5.60 -1.495144368e-11 -1.491350203e-11 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