# 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 = FeMn2 # 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 C1--CaF2--fluori 0.50 nan 0.52 nan 0.54 nan 0.56 nan 0.58 nan 0.60 nan 0.62 nan 0.64 nan 0.66 nan 0.68 nan 0.70 nan 0.72 nan 0.74 nan 0.76 nan 0.78 nan 0.80 nan 0.82 nan 0.84 nan 0.86 nan 0.88 1.338387233e+04 0.90 1.203817304e+04 0.92 1.083244874e+04 0.94 9.738595788e+03 0.96 8.744261823e+03 0.98 7.840551357e+03 1.00 7.015761974e+03 1.02 6.259828768e+03 1.04 5.567106634e+03 1.06 4.937615705e+03 1.08 4.366856236e+03 1.10 3.844538197e+03 1.12 3.363951611e+03 1.14 2.920639462e+03 1.16 2.511342500e+03 1.18 2.134821966e+03 1.20 1.789201137e+03 1.22 1.470265733e+03 1.24 1.175986468e+03 1.26 9.347208652e+02 1.28 7.461710567e+02 1.30 5.978364774e+02 1.32 4.804350437e+02 1.34 3.874960885e+02 1.36 3.146050320e+02 1.38 2.576140804e+02 1.40 2.123377320e+02 1.42 1.757614942e+02 1.44 1.459781535e+02 1.46 1.215898759e+02 1.48 1.014903185e+02 1.50 8.481216664e+01 1.52 7.089490583e+01 1.54 5.922802435e+01 1.56 4.941423089e+01 1.58 4.113724397e+01 1.60 3.413815585e+01 1.62 2.821208661e+01 1.64 2.320017715e+01 1.66 1.896981813e+01 1.68 1.540040451e+01 1.70 1.238306809e+01 1.72 9.826293813e+00 1.74 7.657425967e+00 1.76 5.824063046e+00 1.78 4.288212582e+00 1.80 3.015937728e+00 1.82 1.975299668e+00 1.84 1.133599058e+00 1.86 4.578994765e-01 1.88 -8.259678900e-02 1.90 -5.153311460e-01 1.92 -8.630097395e-01 1.94 -1.143650125e+00 1.96 -1.372206389e+00 1.98 -1.562725050e+00 2.00 -1.727501143e+00 2.02 -1.875485111e+00 2.04 -2.010387403e+00 2.06 -2.134214663e+00 2.08 -2.248655504e+00 2.10 -2.354992337e+00 2.12 -2.453514826e+00 2.14 -2.542553409e+00 2.16 -2.619485298e+00 2.18 -2.681731553e+00 2.20 -2.727680058e+00 2.22 -2.756022141e+00 2.24 -2.766138998e+00 2.26 -2.760458809e+00 2.28 -2.742470401e+00 2.30 -2.716630296e+00 2.32 -2.688648600e+00 2.34 -2.665028142e+00 2.36 -2.650114879e+00 2.38 -2.643158634e+00 2.40 -2.640984352e+00 2.42 -2.639900143e+00 2.44 -2.636799203e+00 2.46 -2.629471212e+00 2.48 -2.617122343e+00 2.50 -2.599863484e+00 2.52 -2.578092432e+00 2.54 -2.552457704e+00 2.56 -2.523616514e+00 2.58 -2.492224742e+00 2.60 -2.458937406e+00 2.62 -2.424409083e+00 2.64 -2.389294278e+00 2.66 -2.354239280e+00 2.68 -2.319540829e+00 2.70 -2.285029365e+00 2.72 -2.250503478e+00 2.74 -2.215729710e+00 2.76 -2.180417390e+00 2.78 -2.144271376e+00 2.80 -2.106998128e+00 2.82 -2.068307718e+00 2.84 -2.028102607e+00 2.86 -1.986636755e+00 2.88 -1.944203400e+00 2.90 -1.901097616e+00 2.92 -1.857616303e+00 2.94 -1.814058167e+00 2.96 -1.770723682e+00 2.98 -1.727914760e+00 3.00 -1.685817157e+00 3.02 -1.644316993e+00 3.04 -1.603254388e+00 3.06 -1.562470805e+00 3.08 -1.521806053e+00 3.10 -1.481006547e+00 3.12 -1.439705757e+00 3.14 -1.397531105e+00 3.16 -1.354257208e+00 3.18 -1.310190616e+00 3.20 -1.265758388e+00 3.22 -1.221387457e+00 3.24 -1.177504389e+00 3.26 -1.134535135e+00 3.28 -1.092904781e+00 3.30 -1.053037279e+00 3.32 -1.015247417e+00 3.34 -9.792895522e-01 3.36 -9.447355437e-01 3.38 -9.111549054e-01 3.40 -8.781145150e-01 3.42 -8.451782238e-01 3.44 -8.119139433e-01 3.46 -7.780126892e-01 3.48 -7.432954077e-01 3.50 -7.078023265e-01 3.52 -6.716701592e-01 3.54 -6.350321432e-01 3.56 -5.980154422e-01 3.58 -5.607396299e-01 3.60 -5.233148481e-01 3.62 -4.858385200e-01 3.64 -4.483954853e-01 3.66 -4.110556958e-01 3.68 -3.738825613e-01 3.70 -3.364084953e-01 3.72 -3.001422639e-01 3.74 -2.669495065e-01 3.76 -2.320357538e-01 3.78 -1.920593564e-01 3.80 -1.479788269e-01 3.82 -1.072400979e-01 3.84 -6.730924470e-02 3.86 -2.838640002e-02 3.88 1.441624001e-03 3.90 2.073598463e-02 3.92 3.170147148e-02 3.94 3.688372406e-02 3.96 3.831455509e-02 3.98 3.749448644e-02 4.00 3.551133353e-02 4.02 3.305656117e-02 4.04 3.032345543e-02 4.06 2.740432034e-02 4.08 2.439146128e-02 4.10 2.137718361e-02 4.12 1.845379270e-02 4.14 1.571359393e-02 4.16 1.323750787e-02 4.18 1.103619626e-02 4.20 9.093545505e-03 4.22 7.393389293e-03 4.24 5.919561326e-03 4.26 4.655895298e-03 4.28 3.586224909e-03 4.30 2.694383853e-03 4.32 1.964205829e-03 4.34 1.379524533e-03 4.36 9.241736617e-04 4.38 5.819869123e-04 4.40 3.367979817e-04 4.42 1.724405666e-04 4.44 7.274836404e-05 4.46 2.155507083e-05 4.48 2.694383853e-06 4.50 -8.400690533e-12 4.52 0.000000000e+00 4.54 0.000000000e+00 4.56 0.000000000e+00 4.58 0.000000000e+00 4.60 0.000000000e+00 4.62 0.000000000e+00 4.64 0.000000000e+00 4.66 0.000000000e+00 4.68 0.000000000e+00 4.70 0.000000000e+00 4.72 0.000000000e+00 4.74 0.000000000e+00 4.76 0.000000000e+00 4.78 0.000000000e+00 4.80 0.000000000e+00 4.82 0.000000000e+00 4.84 0.000000000e+00 4.86 0.000000000e+00 4.88 0.000000000e+00 4.90 0.000000000e+00 4.92 0.000000000e+00 4.94 0.000000000e+00 4.96 0.000000000e+00 4.98 0.000000000e+00 5.00 0.000000000e+00 5.02 0.000000000e+00 5.04 0.000000000e+00 5.06 0.000000000e+00 5.08 0.000000000e+00 5.10 0.000000000e+00 5.12 0.000000000e+00 5.14 0.000000000e+00 5.16 0.000000000e+00 5.18 0.000000000e+00 5.20 0.000000000e+00 5.22 0.000000000e+00 5.24 0.000000000e+00 5.26 0.000000000e+00 5.28 0.000000000e+00 5.30 0.000000000e+00 5.32 0.000000000e+00 5.34 0.000000000e+00 5.36 0.000000000e+00 5.38 0.000000000e+00 5.40 0.000000000e+00 5.42 0.000000000e+00 5.44 0.000000000e+00 5.46 0.000000000e+00 5.48 0.000000000e+00 5.50 0.000000000e+00 5.52 0.000000000e+00 5.54 0.000000000e+00 5.56 0.000000000e+00 5.58 0.000000000e+00 5.60 0.000000000e+00 5.62 0.000000000e+00 5.64 0.000000000e+00 5.66 0.000000000e+00 5.68 0.000000000e+00 5.70 0.000000000e+00 5.72 0.000000000e+00 5.74 0.000000000e+00 5.76 0.000000000e+00 5.78 0.000000000e+00 5.80 0.000000000e+00 5.82 0.000000000e+00 5.84 0.000000000e+00 5.86 0.000000000e+00 5.88 0.000000000e+00 5.90 0.000000000e+00 5.92 0.000000000e+00 5.94 0.000000000e+00 5.96 0.000000000e+00 5.98 0.000000000e+00 6.00 0.000000000e+00