# 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 = CrFe2Mn # 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 3.460390354e+04 3.460390354e+04 1.02 3.168716857e+04 3.168716857e+04 1.04 2.901665454e+04 2.901665454e+04 1.06 2.657015312e+04 2.657015312e+04 1.08 2.432564112e+04 2.432564112e+04 1.10 2.226174980e+04 2.226174980e+04 1.12 2.036992303e+04 2.036992303e+04 1.14 1.863425728e+04 1.863425728e+04 1.16 1.703370404e+04 1.703370404e+04 1.18 1.555664735e+04 1.555664735e+04 1.20 1.419366281e+04 1.419366281e+04 1.22 1.293268853e+04 1.293268853e+04 1.24 1.176386388e+04 1.176386388e+04 1.26 1.067890653e+04 1.067890653e+04 1.28 9.669995276e+03 9.669995276e+03 1.30 8.730049041e+03 8.730049041e+03 1.32 7.852897119e+03 7.852897119e+03 1.34 7.035092219e+03 7.035092219e+03 1.36 6.276511832e+03 6.276511832e+03 1.38 5.575298742e+03 5.575298742e+03 1.40 4.923943654e+03 4.923943654e+03 1.42 4.314847677e+03 4.314847677e+03 1.44 3.743559849e+03 3.743559849e+03 1.46 3.207953436e+03 3.207953436e+03 1.48 2.708496851e+03 2.708496851e+03 1.50 2.246378608e+03 2.246378608e+03 1.52 1.818836933e+03 1.818836933e+03 1.54 1.439305547e+03 1.439305547e+03 1.56 1.138411105e+03 1.138411105e+03 1.58 9.009858076e+02 9.009858076e+02 1.60 7.134196927e+02 7.134196927e+02 1.62 5.650920701e+02 5.650920701e+02 1.64 4.477288570e+02 4.477288570e+02 1.66 3.549703194e+02 3.549703194e+02 1.68 2.817074345e+02 2.817074345e+02 1.70 2.237111226e+02 2.237111226e+02 1.72 1.776302284e+02 1.776302284e+02 1.74 1.409148437e+02 1.409148437e+02 1.76 1.116213465e+02 1.116213465e+02 1.78 8.823598708e+01 8.823598708e+01 1.80 6.956673176e+01 6.956673176e+01 1.82 5.467122667e+01 5.467122667e+01 1.84 4.279100202e+01 4.279100202e+01 1.86 3.331782346e+01 3.331782346e+01 1.88 2.577658080e+01 2.577658080e+01 1.90 1.979622595e+01 1.979622595e+01 1.92 1.507498196e+01 1.507498196e+01 1.94 1.135287001e+01 1.135287001e+01 1.96 8.408250977e+00 8.408250977e+00 1.98 6.064060732e+00 6.064060732e+00 2.00 4.184441241e+00 4.184441241e+00 2.02 2.666132175e+00 2.666132175e+00 2.04 1.434080544e+00 1.434080544e+00 2.06 4.297586491e-01 4.297586491e-01 2.08 -3.933667953e-01 -3.933667953e-01 2.10 -1.071755405e+00 -1.071755405e+00 2.12 -1.632415496e+00 -1.632415496e+00 2.14 -2.095472418e+00 -2.095472418e+00 2.16 -2.476087793e+00 -2.476087793e+00 2.18 -2.786138503e+00 -2.786138503e+00 2.20 -3.035692820e+00 -3.035692820e+00 2.22 -3.232788224e+00 -3.232788224e+00 2.24 -3.383790711e+00 -3.383790711e+00 2.26 -3.494893194e+00 -3.494893194e+00 2.28 -3.572084374e+00 -3.572084374e+00 2.30 -3.622008471e+00 -3.622008471e+00 2.32 -3.652684240e+00 -3.652684240e+00 2.34 -3.673164621e+00 -3.673164621e+00 2.36 -3.690697207e+00 -3.690697207e+00 2.38 -3.707656572e+00 -3.707656572e+00 2.40 -3.722785659e+00 -3.722785659e+00 2.42 -3.733735582e+00 -3.733735582e+00 2.44 -3.738823241e+00 -3.738823241e+00 2.46 -3.737300474e+00 -3.737300474e+00 2.48 -3.729334031e+00 -3.729334031e+00 2.50 -3.715429299e+00 -3.715429299e+00 2.52 -3.696061349e+00 -3.696061349e+00 2.54 -3.671677478e+00 -3.671677478e+00 2.56 -3.642706876e+00 -3.642706876e+00 2.58 -3.609568155e+00 -3.609568155e+00 2.60 -3.572675139e+00 -3.572675139e+00 2.62 -3.532441305e+00 -3.532441305e+00 2.64 -3.489287457e+00 -3.489287457e+00 2.66 -3.443649356e+00 -3.443649356e+00 2.68 -3.395949167e+00 -3.395949167e+00 2.70 -3.346525239e+00 -3.346525239e+00 2.72 -3.295653261e+00 -3.295653261e+00 2.74 -3.243557064e+00 -3.243557064e+00 2.76 -3.190421711e+00 -3.190421711e+00 2.78 -3.136433913e+00 -3.136433913e+00 2.80 -3.081788375e+00 -3.081788375e+00 2.82 -3.026690049e+00 -3.026690049e+00 2.84 -2.971356948e+00 -2.971356948e+00 2.86 -2.916020559e+00 -2.916020559e+00 2.88 -2.860920561e+00 -2.860920561e+00 2.90 -2.806291978e+00 -2.806291978e+00 2.92 -2.752288533e+00 -2.752288533e+00 2.94 -2.699011684e+00 -2.699011684e+00 2.96 -2.646546314e+00 -2.646546314e+00 2.98 -2.594833947e+00 -2.594833947e+00 3.00 -2.543770415e+00 -2.543770415e+00 3.02 -2.493269719e+00 -2.493269719e+00 3.04 -2.443238186e+00 -2.443238186e+00 3.06 -2.393564946e+00 -2.393564946e+00 3.08 -2.344116107e+00 -2.344116107e+00 3.10 -2.294665197e+00 -2.294665197e+00 3.12 -2.244874194e+00 -2.244874194e+00 3.14 -2.194371397e+00 -2.194371397e+00 3.16 -2.142759812e+00 -2.142759812e+00 3.18 -2.089660715e+00 -2.089660715e+00 3.20 -2.034807839e+00 -2.034807839e+00 3.22 -1.978058198e+00 -1.978058198e+00 3.24 -1.919542086e+00 -1.919542086e+00 3.26 -1.859762321e+00 -1.859762321e+00 3.28 -1.799652312e+00 -1.799652312e+00 3.30 -1.740500470e+00 -1.740500470e+00 3.32 -1.683635421e+00 -1.683635421e+00 3.34 -1.630001010e+00 -1.630001010e+00 3.36 -1.579839494e+00 -1.579839494e+00 3.38 -1.532705856e+00 -1.532705856e+00 3.40 -1.487745710e+00 -1.487745710e+00 3.42 -1.444035924e+00 -1.444035924e+00 3.44 -1.400836654e+00 -1.400836654e+00 3.46 -1.357751762e+00 -1.357751762e+00 3.48 -1.314707295e+00 -1.314707295e+00 3.50 -1.271768712e+00 -1.271768712e+00 3.52 -1.229008201e+00 -1.229008201e+00 3.54 -1.186489823e+00 -1.186489823e+00 3.56 -1.144267397e+00 -1.144267397e+00 3.58 -1.102381737e+00 -1.102381737e+00 3.60 -1.060857611e+00 -1.060857611e+00 3.62 -1.019703268e+00 -1.019703268e+00 3.64 -9.789061724e-01 -9.789061724e-01 3.66 -9.384283087e-01 -9.384283087e-01 3.68 -8.982066093e-01 -8.982066093e-01 3.70 -8.581594777e-01 -8.581594777e-01 3.72 -8.182036791e-01 -8.182036791e-01 3.74 -7.782948858e-01 -7.782948858e-01 3.76 -7.384849018e-01 -7.384849018e-01 3.78 -6.989731504e-01 -6.989731504e-01 3.80 -6.601566754e-01 -6.601566754e-01 3.82 -6.225673249e-01 -6.225673249e-01 3.84 -5.869873797e-01 -5.869873797e-01 3.86 -5.546810966e-01 -5.546810966e-01 3.88 -5.187392097e-01 -5.187392097e-01 3.90 -4.881038400e-01 -4.881038400e-01 3.92 -4.656731286e-01 -4.656731286e-01 3.94 -4.491366458e-01 -4.491366458e-01 3.96 -4.361387509e-01 -4.361387509e-01 3.98 -4.251142202e-01 -4.251142202e-01 4.00 -4.151779883e-01 -4.151779883e-01 4.02 -4.059760552e-01 -4.059760552e-01 4.04 -3.973939708e-01 -3.973939708e-01 4.06 -3.893415224e-01 -3.893415224e-01 4.08 -3.817354484e-01 -3.817354484e-01 4.10 -3.744842428e-01 -3.744842428e-01 4.12 -3.674983192e-01 -3.674983192e-01 4.14 -3.606787878e-01 -3.606787878e-01 4.16 -3.539386829e-01 -3.539386829e-01 4.18 -3.472588361e-01 -3.472588361e-01 4.20 -3.406411664e-01 -3.406411664e-01 4.22 -3.340881817e-01 -3.340881817e-01 4.24 -3.276025730e-01 -3.276025730e-01 4.26 -3.211484155e-01 -3.211484155e-01 4.28 -3.145933509e-01 -3.145933509e-01 4.30 -3.080063432e-01 -3.080063432e-01 4.32 -3.014657457e-01 -3.014657457e-01 4.34 -2.950314962e-01 -2.950314962e-01 4.36 -2.887480799e-01 -2.887480799e-01 4.38 -2.826470264e-01 -2.826470264e-01 4.40 -2.767490017e-01 -2.767490017e-01 4.42 -2.710680114e-01 -2.710680114e-01 4.44 -2.656489523e-01 -2.656489523e-01 4.46 -2.605965309e-01 -2.605965309e-01 4.48 -2.557795268e-01 -2.557795268e-01 4.50 -2.510672908e-01 -2.510672908e-01 4.52 -2.463574561e-01 -2.463574561e-01 4.54 -2.415649073e-01 -2.415649073e-01 4.56 -2.366243415e-01 -2.366243415e-01 4.58 -2.314905361e-01 -2.314905361e-01 4.60 -2.261385975e-01 -2.261385975e-01 4.62 -2.205659841e-01 -2.205659841e-01 4.64 -2.147947848e-01 -2.147947848e-01 4.66 -2.088708271e-01 -2.088708271e-01 4.68 -2.028554477e-01 -2.028554477e-01 4.70 -1.968090999e-01 -1.968090999e-01 4.72 -1.907731324e-01 -1.907731324e-01 4.74 -1.847601074e-01 -1.847601074e-01 4.76 -1.787312304e-01 -1.787312304e-01 4.78 -1.726694161e-01 -1.726694161e-01 4.80 -1.665937700e-01 -1.665937700e-01 4.82 -1.605220808e-01 -1.605220808e-01 4.84 -1.544748672e-01 -1.544748672e-01 4.86 -1.484758310e-01 -1.484758310e-01 4.88 -1.425494733e-01 -1.425494733e-01 4.90 -1.367161793e-01 -1.367161793e-01 4.92 -1.309913237e-01 -1.309913237e-01 4.94 -1.253858880e-01 -1.253858880e-01 4.96 -1.199069842e-01 -1.199069842e-01 4.98 -1.145582741e-01 -1.145582741e-01 5.00 -1.093402909e-01 -1.093402909e-01 5.02 -1.042506697e-01 -1.042506697e-01 5.04 -9.928428709e-02 -9.928428709e-02 5.06 -9.443331359e-02 -9.443331359e-02 5.08 -8.968717961e-02 -8.968717961e-02 5.10 -8.503245845e-02 -8.503245845e-02 5.12 -8.045267595e-02 -8.045267595e-02 5.14 -7.592806895e-02 -7.592806895e-02 5.16 -7.143533950e-02 -7.143533950e-02 5.18 -6.694749626e-02 -6.694749626e-02 5.20 -6.243394974e-02 -6.243394974e-02 5.22 -5.786114857e-02 -5.786114857e-02 5.24 -5.319421859e-02 -5.319421859e-02 5.26 -4.840028627e-02 -4.840028627e-02 5.28 -4.345435947e-02 -4.345435947e-02 5.30 -3.834859893e-02 -3.834859893e-02 5.32 -3.310513254e-02 -3.310513254e-02 5.34 -2.779067400e-02 -2.779067400e-02 5.36 -2.252785892e-02 -2.252785892e-02 5.38 -1.749459733e-02 -1.749459733e-02 5.40 -1.290252711e-02 -1.290252711e-02 5.42 -8.953286945e-03 -8.953286945e-03 5.44 -5.785904174e-03 -5.785904174e-03 5.46 -3.439345121e-03 -3.439345121e-03 5.48 -1.848837644e-03 -1.848837644e-03 5.50 -8.750120372e-04 -8.750120372e-04 5.52 -3.479326582e-04 -3.479326582e-04 5.54 -1.060998540e-04 -1.060998540e-04 5.56 -2.011428597e-05 -2.011428597e-05 5.58 -1.204221334e-06 -1.204221334e-06 5.60 -6.850703059e-12 -6.758415417e-12 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