# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2022--Mahata-A-Mukhopadhyay-T-Asle-Zaeem-M--Al-Fe # implementation = 2022--Mahata-A--Al-Fe--LAMMPS--ipr1 # composition = Al2Fe # 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 2022-05-24 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 6.774506831e+02 0.80 6.229614251e+02 0.82 5.736029824e+02 0.84 5.288138531e+02 0.86 4.881022112e+02 0.88 4.508758127e+02 0.90 4.164053186e+02 0.92 3.845437812e+02 0.94 3.551563378e+02 0.96 3.280941415e+02 0.98 3.032020896e+02 1.00 2.803243442e+02 1.02 2.593081864e+02 1.04 2.400066215e+02 1.06 2.222800546e+02 1.08 2.059972769e+02 1.10 1.910359517e+02 1.12 1.772827339e+02 1.14 1.645404256e+02 1.16 1.520983869e+02 1.18 1.400115731e+02 1.20 1.284393544e+02 1.22 1.174819998e+02 1.24 1.071960228e+02 1.26 9.760599842e+01 1.28 8.871358661e+01 1.30 8.050438739e+01 1.32 7.295310344e+01 1.34 6.602739862e+01 1.36 5.969075264e+01 1.38 5.390454696e+01 1.40 4.862956482e+01 1.42 4.382704468e+01 1.44 3.945940453e+01 1.46 3.549072056e+01 1.48 3.188702245e+01 1.50 2.861645493e+01 1.52 2.564934323e+01 1.54 2.295819036e+01 1.56 2.051762806e+01 1.58 1.830433629e+01 1.60 1.629694351e+01 1.62 1.447591558e+01 1.64 1.282343945e+01 1.66 1.132330584e+01 1.68 9.960793522e+00 1.70 8.722557520e+00 1.72 7.596521849e+00 1.74 6.571778156e+00 1.76 5.638490205e+00 1.78 4.787804724e+00 1.80 4.011766554e+00 1.82 3.303241051e+00 1.84 2.655842421e+00 1.86 2.063866291e+00 1.88 1.522227725e+00 1.90 1.026403843e+00 1.92 5.723809372e-01 1.94 1.566047825e-01 1.96 -2.240769203e-01 1.98 -5.724753546e-01 2.00 -8.910952469e-01 2.02 -1.182128280e+00 2.04 -1.447392543e+00 2.06 -1.688305989e+00 2.08 -1.906622313e+00 2.10 -2.103879880e+00 2.12 -2.281463232e+00 2.14 -2.440677537e+00 2.16 -2.582752846e+00 2.18 -2.708848139e+00 2.20 -2.820055154e+00 2.22 -2.917402024e+00 2.24 -3.001856715e+00 2.26 -3.074330301e+00 2.28 -3.135680055e+00 2.30 -3.186712384e+00 2.32 -3.228185614e+00 2.34 -3.260812625e+00 2.36 -3.285263521e+00 2.38 -3.302215689e+00 2.40 -3.312565100e+00 2.42 -3.317479799e+00 2.44 -3.318256073e+00 2.46 -3.315963148e+00 2.48 -3.310711831e+00 2.50 -3.300357156e+00 2.52 -3.280079311e+00 2.54 -3.254518848e+00 2.56 -3.225602201e+00 2.58 -3.193657124e+00 2.60 -3.158990032e+00 2.62 -3.121887212e+00 2.64 -3.082615981e+00 2.66 -3.041425775e+00 2.68 -2.998549182e+00 2.70 -2.954202916e+00 2.72 -2.908588746e+00 2.74 -2.861894363e+00 2.76 -2.814294212e+00 2.78 -2.765950267e+00 2.80 -2.717012773e+00 2.82 -2.667620945e+00 2.84 -2.617903621e+00 2.86 -2.567979890e+00 2.88 -2.517959679e+00 2.90 -2.467944307e+00 2.92 -2.418027009e+00 2.94 -2.368293433e+00 2.96 -2.318822107e+00 2.98 -2.269684876e+00 3.00 -2.220947324e+00 3.02 -2.172669159e+00 3.04 -2.124904589e+00 3.06 -2.077702666e+00 3.08 -2.031107616e+00 3.10 -1.985159149e+00 3.12 -1.939892751e+00 3.14 -1.895339956e+00 3.16 -1.851528608e+00 3.18 -1.808483100e+00 3.20 -1.766224608e+00 3.22 -1.724771305e+00 3.24 -1.684138561e+00 3.26 -1.644339138e+00 3.28 -1.605383366e+00 3.30 -1.567279316e+00 3.32 -1.530032954e+00 3.34 -1.493644858e+00 3.36 -1.457935804e+00 3.38 -1.422107428e+00 3.40 -1.384580208e+00 3.42 -1.342687075e+00 3.44 -1.291508296e+00 3.46 -1.219702163e+00 3.48 -1.089044832e+00 3.50 -1.677455429e-01 3.52 2.207385239e-01 3.54 4.458645755e-01 3.56 4.966632676e-01 3.58 5.052373017e-01 3.60 5.133027320e-01 3.62 5.208746772e-01 3.64 5.279680829e-01 3.66 5.345977056e-01 3.68 5.407780976e-01 3.70 5.465235949e-01 3.72 5.518483049e-01 3.74 5.567660973e-01 3.76 5.612905948e-01 3.78 5.654351662e-01 3.80 5.692129198e-01 3.82 5.726366982e-01 3.84 5.757190744e-01 3.86 5.784454685e-01 3.88 5.802736769e-01 3.90 5.794209151e-01 3.92 5.728185088e-01 3.94 5.562931774e-01 3.96 5.249973342e-01 3.98 4.742562187e-01 4.00 4.010128561e-01 4.02 3.060129029e-01 4.04 1.967162238e-01 4.06 9.045811290e-02 4.08 1.580398958e-02 4.10 -2.107077884e-23 4.12 0.000000000e+00 4.14 0.000000000e+00 4.16 0.000000000e+00 4.18 0.000000000e+00 4.20 0.000000000e+00 4.22 0.000000000e+00 4.24 0.000000000e+00 4.26 0.000000000e+00 4.28 0.000000000e+00 4.30 0.000000000e+00 4.32 0.000000000e+00 4.34 0.000000000e+00 4.36 0.000000000e+00 4.38 0.000000000e+00 4.40 0.000000000e+00 4.42 0.000000000e+00 4.44 0.000000000e+00 4.46 0.000000000e+00 4.48 0.000000000e+00 4.50 0.000000000e+00 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