# 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 = CoCr2Fe # 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 -4.880236886e+02 -4.880236886e+02 1.04 -4.597381706e+02 -4.597381706e+02 1.06 -4.335632036e+02 -4.335632036e+02 1.08 -4.093353260e+02 -4.093353260e+02 1.10 -3.866726409e+02 -3.866726409e+02 1.12 -3.652565700e+02 -3.652565700e+02 1.14 -3.449270463e+02 -3.449270463e+02 1.16 -3.255371013e+02 -3.255371013e+02 1.18 -3.070287601e+02 -3.070287601e+02 1.20 -2.894478804e+02 -2.894478804e+02 1.22 -2.728782895e+02 -2.728782895e+02 1.24 -2.574325266e+02 -2.574325266e+02 1.26 -2.431830521e+02 -2.431830521e+02 1.28 -2.301005821e+02 -2.301005821e+02 1.30 -2.179833267e+02 -2.179833267e+02 1.32 -2.066147735e+02 -2.066147735e+02 1.34 -1.958240929e+02 -1.958240929e+02 1.36 -1.854923865e+02 -1.854923865e+02 1.38 -1.755349338e+02 -1.755349338e+02 1.40 -1.658724097e+02 -1.658724097e+02 1.42 -1.564129708e+02 -1.564129708e+02 1.44 -1.470902814e+02 -1.470902814e+02 1.46 -1.378601285e+02 -1.378601285e+02 1.48 -1.287022817e+02 -1.287022817e+02 1.50 -1.196403047e+02 -1.196403047e+02 1.52 -1.107129302e+02 -1.107129302e+02 1.54 -1.019495560e+02 -1.019495560e+02 1.56 -9.337823943e+01 -9.337823943e+01 1.58 -8.504130667e+01 -8.504130667e+01 1.60 -7.698819200e+01 -7.698819200e+01 1.62 -6.926016513e+01 -6.926016513e+01 1.64 -6.190340066e+01 -6.190340066e+01 1.66 -5.497090676e+01 -5.497090676e+01 1.68 -4.848540068e+01 -4.848540068e+01 1.70 -4.242047649e+01 -4.242047649e+01 1.72 -3.674133585e+01 -3.674133585e+01 1.74 -3.141859861e+01 -3.141859861e+01 1.76 -2.643884873e+01 -2.643884873e+01 1.78 -2.178808545e+01 -2.178808545e+01 1.80 -1.744768017e+01 -1.744768017e+01 1.82 -1.345097849e+01 -1.345097849e+01 1.84 -9.970833788e+00 -9.970833788e+00 1.86 -7.201573620e+00 -7.201573620e+00 1.88 -5.213887292e+00 -5.213887292e+00 1.90 -3.831011760e+00 -3.831011760e+00 1.92 -2.903042648e+00 -2.903042648e+00 1.94 -2.313649312e+00 -2.313649312e+00 1.96 -1.975392995e+00 -1.975392995e+00 1.98 -1.819749929e+00 -1.819749929e+00 2.00 -1.795127382e+00 -1.795127382e+00 2.02 -1.862068896e+00 -1.862068896e+00 2.04 -1.990735015e+00 -1.990735015e+00 2.06 -2.158295085e+00 -2.158295085e+00 2.08 -2.347030739e+00 -2.347030739e+00 2.10 -2.544270627e+00 -2.544270627e+00 2.12 -2.744300113e+00 -2.744300113e+00 2.14 -2.942247211e+00 -2.942247211e+00 2.16 -3.132309295e+00 -3.132309295e+00 2.18 -3.308976486e+00 -3.308976486e+00 2.20 -3.466544055e+00 -3.466544055e+00 2.22 -3.602614213e+00 -3.602614213e+00 2.24 -3.719809143e+00 -3.719809143e+00 2.26 -3.820317869e+00 -3.820317869e+00 2.28 -3.906093832e+00 -3.906093832e+00 2.30 -3.979213550e+00 -3.979213550e+00 2.32 -4.040895690e+00 -4.040895690e+00 2.34 -4.091612851e+00 -4.091612851e+00 2.36 -4.132103377e+00 -4.132103377e+00 2.38 -4.163341051e+00 -4.163341051e+00 2.40 -4.186191695e+00 -4.186191695e+00 2.42 -4.201391836e+00 -4.201391836e+00 2.44 -4.209700674e+00 -4.209700674e+00 2.46 -4.211491145e+00 -4.211491145e+00 2.48 -4.206937520e+00 -4.206937520e+00 2.50 -4.196881961e+00 -4.196881961e+00 2.52 -4.181817984e+00 -4.181817984e+00 2.54 -4.161527119e+00 -4.161527119e+00 2.56 -4.135908242e+00 -4.135908242e+00 2.58 -4.104985889e+00 -4.104985889e+00 2.60 -4.068993486e+00 -4.068993486e+00 2.62 -4.028235354e+00 -4.028235354e+00 2.64 -3.983033551e+00 -3.983033551e+00 2.66 -3.933738575e+00 -3.933738575e+00 2.68 -3.880601157e+00 -3.880601157e+00 2.70 -3.823859853e+00 -3.823859853e+00 2.72 -3.763815397e+00 -3.763815397e+00 2.74 -3.700815005e+00 -3.700815005e+00 2.76 -3.635251375e+00 -3.635251375e+00 2.78 -3.567623413e+00 -3.567623413e+00 2.80 -3.498527867e+00 -3.498527867e+00 2.82 -3.428580029e+00 -3.428580029e+00 2.84 -3.358357456e+00 -3.358357456e+00 2.86 -3.288410288e+00 -3.288410288e+00 2.88 -3.219220039e+00 -3.219220039e+00 2.90 -3.151031875e+00 -3.151031875e+00 2.92 -3.083977573e+00 -3.083977573e+00 2.94 -3.018162451e+00 -3.018162451e+00 2.96 -2.953684796e+00 -2.953684796e+00 2.98 -2.890615514e+00 -2.890615514e+00 3.00 -2.828872578e+00 -2.828872578e+00 3.02 -2.766647155e+00 -2.766647155e+00 3.04 -2.701185259e+00 -2.701185259e+00 3.06 -2.629879087e+00 -2.629879087e+00 3.08 -2.550170660e+00 -2.550170660e+00 3.10 -2.459543545e+00 -2.459543545e+00 3.12 -2.355804508e+00 -2.355804508e+00 3.14 -2.237062169e+00 -2.237062169e+00 3.16 -2.101440717e+00 -2.101440717e+00 3.18 -1.947291308e+00 -1.947291308e+00 3.20 -1.773212039e+00 -1.773212039e+00 3.22 -1.578553188e+00 -1.578553188e+00 3.24 -1.367788038e+00 -1.367788038e+00 3.26 -1.281169480e+00 -1.281169480e+00 3.28 -1.220113570e+00 -1.220113570e+00 3.30 -1.160576285e+00 -1.160576285e+00 3.32 -1.102379879e+00 -1.102379879e+00 3.34 -1.045363779e+00 -1.045363779e+00 3.36 -9.894342421e-01 -9.894342421e-01 3.38 -9.345918484e-01 -9.345918484e-01 3.40 -8.809429894e-01 -8.809429894e-01 3.42 -8.287028216e-01 -8.287028216e-01 3.44 -7.781212044e-01 -7.781212044e-01 3.46 -7.294345975e-01 -7.294345975e-01 3.48 -6.828365348e-01 -6.828365348e-01 3.50 -6.384614863e-01 -6.384614863e-01 3.52 -5.963817089e-01 -5.963817089e-01 3.54 -5.566142548e-01 -5.566142548e-01 3.56 -5.191335746e-01 -5.191335746e-01 3.58 -4.838894832e-01 -4.838894832e-01 3.60 -4.508226082e-01 -4.508226082e-01 3.62 -4.198658550e-01 -4.198658550e-01 3.64 -3.909448577e-01 -3.909448577e-01 3.66 -3.639893177e-01 -3.639893177e-01 3.68 -3.389296832e-01 -3.389296832e-01 3.70 -3.156922282e-01 -3.156922282e-01 3.72 -2.941995539e-01 -2.941995539e-01 3.74 -2.743713895e-01 -2.743713895e-01 3.76 -2.561250636e-01 -2.561250636e-01 3.78 -2.393761349e-01 -2.393761349e-01 3.80 -2.240385240e-01 -2.240385240e-01 3.82 -2.100251376e-01 -2.100251376e-01 3.84 -1.972477989e-01 -1.972477989e-01 3.86 -1.856193838e-01 -1.856193838e-01 3.88 -1.750677760e-01 -1.750677760e-01 3.90 -1.655286110e-01 -1.655286110e-01 3.92 -1.569375982e-01 -1.569375982e-01 3.94 -1.492305995e-01 -1.492305995e-01 3.96 -1.423440898e-01 -1.423440898e-01 3.98 -1.362150218e-01 -1.362150218e-01 4.00 -1.307807219e-01 -1.307807219e-01 4.02 -1.259787039e-01 -1.259787039e-01 4.04 -1.217467731e-01 -1.217467731e-01 4.06 -1.180227081e-01 -1.180227081e-01 4.08 -1.147443418e-01 -1.147443418e-01 4.10 -1.118494377e-01 -1.118494377e-01 4.12 -1.092753646e-01 -1.092753646e-01 4.14 -1.069566807e-01 -1.069566807e-01 4.16 -1.048229614e-01 -1.048229614e-01 4.18 -1.028030182e-01 -1.028030182e-01 4.20 -1.008304457e-01 -1.008304457e-01 4.22 -9.886789898e-02 -9.886789898e-02 4.24 -9.688711061e-02 -9.688711061e-02 4.26 -9.485912958e-02 -9.485912958e-02 4.28 -9.275420628e-02 -9.275420628e-02 4.30 -9.054176178e-02 -9.054176178e-02 4.32 -8.819052791e-02 -8.819052791e-02 4.34 -8.566876760e-02 -8.566876760e-02 4.36 -8.294438280e-02 -8.294438280e-02 4.38 -7.998559278e-02 -7.998559278e-02 4.40 -7.676130766e-02 -7.676130766e-02 4.42 -7.324220500e-02 -7.324220500e-02 4.44 -6.940187529e-02 -6.940187529e-02 4.46 -6.521819727e-02 -6.521819727e-02 4.48 -6.067549451e-02 -6.067549451e-02 4.50 -5.576667819e-02 -5.576667819e-02 4.52 -5.049742471e-02 -5.049742471e-02 4.54 -4.498789716e-02 -4.498789716e-02 4.56 -3.980500822e-02 -3.980500822e-02 4.58 -3.562230717e-02 -3.562230717e-02 4.60 -3.303553082e-02 -3.303553082e-02 4.62 -3.247352483e-02 -3.247352483e-02 4.64 -3.411510141e-02 -3.411510141e-02 4.66 -3.783528480e-02 -3.783528480e-02 4.68 -4.320358186e-02 -4.320358186e-02 4.70 -4.954581617e-02 -4.954581617e-02 4.72 -5.606187495e-02 -5.606187495e-02 4.74 -6.197053984e-02 -6.197053984e-02 4.76 -6.664192309e-02 -6.664192309e-02 4.78 -6.967933150e-02 -6.967933150e-02 4.80 -7.094393096e-02 -7.094393096e-02 4.82 -7.052598436e-02 -7.052598436e-02 4.84 -6.866851977e-02 -6.866851977e-02 4.86 -6.568753116e-02 -6.568753116e-02 4.88 -6.190611168e-02 -6.190611168e-02 4.90 -5.761135930e-02 -5.761135930e-02 4.92 -5.303295395e-02 -5.303295395e-02 4.94 -4.834028456e-02 -4.834028456e-02 4.96 -4.364975653e-02 -4.364975653e-02 4.98 -3.903744149e-02 -3.903744149e-02 5.00 -3.455245995e-02 -3.455245995e-02 5.02 -3.022901153e-02 -3.022901153e-02 5.04 -2.609595907e-02 -2.609595907e-02 5.06 -2.218311232e-02 -2.218311232e-02 5.08 -1.851783790e-02 -1.851783790e-02 5.10 -1.512245658e-02 -1.512245658e-02 5.12 -1.201406363e-02 -1.201406363e-02 5.14 -9.204422037e-03 -9.204422037e-03 5.16 -6.699957096e-03 -6.699957096e-03 5.18 -4.501675385e-03 -4.501675385e-03 5.20 -2.605281754e-03 -2.605281754e-03 5.22 -1.000791133e-03 -1.000791133e-03 5.24 3.278459429e-04 3.278459429e-04 5.26 1.399258796e-03 1.399258796e-03 5.28 2.233697532e-03 2.233697532e-03 5.30 2.852964350e-03 2.852964350e-03 5.32 3.280298106e-03 3.280298106e-03 5.34 3.539800246e-03 3.539800246e-03 5.36 3.655795096e-03 3.655795096e-03 5.38 3.651949023e-03 3.651949023e-03 5.40 3.550667306e-03 3.550667306e-03 5.42 3.372535414e-03 3.372535414e-03 5.44 3.136118520e-03 3.136118520e-03 5.46 2.858233184e-03 2.858233184e-03 5.48 2.554210584e-03 2.554210584e-03 5.50 2.238588010e-03 2.238588010e-03 5.52 1.925373416e-03 1.925373416e-03 5.54 1.625698896e-03 1.625698896e-03 5.56 1.344598175e-03 1.344598175e-03 5.58 1.085869517e-03 1.085869517e-03 5.60 8.528389596e-04 8.528389596e-04 5.62 6.481134956e-04 6.481134956e-04 5.64 4.733169514e-04 4.733169514e-04 5.66 3.291136701e-04 3.291136701e-04 5.68 2.149646239e-04 2.149646239e-04 5.70 1.292045869e-04 1.292045869e-04 5.72 6.906367713e-05 6.906367713e-05 5.74 3.084609557e-05 3.084609557e-05 5.76 1.006061666e-05 1.006061666e-05 5.78 1.620990473e-06 1.620990473e-06 5.80 -1.899269925e-09 -1.894304629e-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