# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2022--Mahata-A-Mukhopadhyay-T-Asle-Zaeem-M--Al-Cu # implementation = 2022--Mahata-A--Al-Cu--LAMMPS--ipr1 # composition = AlCu2 # 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 nan 0.80 nan 0.82 nan 0.84 nan 0.86 nan 0.88 nan 0.90 3.481191983e+02 0.92 3.232832998e+02 0.94 3.018260514e+02 0.96 2.829144115e+02 0.98 2.659249027e+02 1.00 2.503946954e+02 1.02 2.359854361e+02 1.04 2.224542605e+02 1.06 2.096307203e+02 1.08 1.973985448e+02 1.10 1.856813043e+02 1.12 1.744312528e+02 1.14 1.636207220e+02 1.16 1.532355553e+02 1.18 1.432701725e+02 1.20 1.337239207e+02 1.22 1.245984352e+02 1.24 1.158957874e+02 1.26 1.076172379e+02 1.28 9.976245075e+01 1.30 9.232905220e+01 1.32 8.531244346e+01 1.34 7.870579497e+01 1.36 7.250016566e+01 1.38 6.668470490e+01 1.40 6.124690191e+01 1.42 5.617285659e+01 1.44 5.144756097e+01 1.46 4.705517548e+01 1.48 4.297928986e+01 1.50 3.920316251e+01 1.52 3.570993492e+01 1.54 3.248281992e+01 1.56 2.950526309e+01 1.58 2.676107850e+01 1.60 2.423455978e+01 1.62 2.191056853e+01 1.64 1.977460229e+01 1.66 1.781284374e+01 1.68 1.601219398e+01 1.70 1.436029162e+01 1.72 1.284551972e+01 1.74 1.145700294e+01 1.76 1.018459601e+01 1.78 9.018865650e+00 1.80 7.951067151e+00 1.82 6.973116754e+00 1.84 6.077561162e+00 1.86 5.257545001e+00 1.88 4.506776917e+00 1.90 3.819495239e+00 1.92 3.190433537e+00 1.94 2.614786575e+00 1.96 2.088177144e+00 1.98 1.606623857e+00 2.00 1.166509709e+00 2.02 7.645376110e-01 2.04 3.976760824e-01 2.06 6.313255703e-02 2.08 -2.416654754e-01 2.10 -5.190878506e-01 2.12 -7.713176787e-01 2.14 -1.000366358e+00 2.16 -1.208089629e+00 2.18 -1.396187496e+00 2.20 -1.566234488e+00 2.22 -1.719679461e+00 2.24 -1.857856315e+00 2.26 -1.981993718e+00 2.28 -2.093223365e+00 2.30 -2.192587597e+00 2.32 -2.281046425e+00 2.34 -2.359484003e+00 2.36 -2.428714583e+00 2.38 -2.489488022e+00 2.40 -2.542494839e+00 2.42 -2.588370890e+00 2.44 -2.627701671e+00 2.46 -2.661026283e+00 2.48 -2.688841091e+00 2.50 -2.711603096e+00 2.52 -2.729733037e+00 2.54 -2.743618261e+00 2.56 -2.753615359e+00 2.58 -2.760052597e+00 2.60 -2.763232166e+00 2.62 -2.763432238e+00 2.64 -2.760908879e+00 2.66 -2.755897797e+00 2.68 -2.748615965e+00 2.70 -2.739263107e+00 2.72 -2.728023068e+00 2.74 -2.715065086e+00 2.76 -2.700544948e+00 2.78 -2.684606068e+00 2.80 -2.667380474e+00 2.82 -2.648989716e+00 2.84 -2.629545702e+00 2.86 -2.609151474e+00 2.88 -2.587901913e+00 2.90 -2.565884393e+00 2.92 -2.543179384e+00 2.94 -2.519861004e+00 2.96 -2.495997526e+00 2.98 -2.471651849e+00 3.00 -2.446881927e+00 3.02 -2.421941499e+00 3.04 -2.399334860e+00 3.06 -2.379874460e+00 3.08 -2.353812049e+00 3.10 -2.327432601e+00 3.12 -2.300897475e+00 3.14 -2.274239306e+00 3.16 -2.247488198e+00 3.18 -2.220671926e+00 3.20 -2.193816122e+00 3.22 -2.166944440e+00 3.24 -2.140078713e+00 3.26 -2.113239095e+00 3.28 -2.086444191e+00 3.30 -2.059711179e+00 3.32 -2.033055918e+00 3.34 -2.006493049e+00 3.36 -1.980036089e+00 3.38 -1.953697515e+00 3.40 -1.927488844e+00 3.42 -1.901420701e+00 3.44 -1.875502888e+00 3.46 -1.849744446e+00 3.48 -1.824153703e+00 3.50 -1.798738333e+00 3.52 -1.773505400e+00 3.54 -1.748461398e+00 3.56 -1.723612294e+00 3.58 -1.698963564e+00 3.60 -1.674520224e+00 3.62 -1.650286862e+00 3.64 -1.626267669e+00 3.66 -1.602466459e+00 3.68 -1.578886697e+00 3.70 -1.555531521e+00 3.72 -1.532403762e+00 3.74 -1.509505960e+00 3.76 -1.486840387e+00 3.78 -1.464409056e+00 3.80 -1.442213743e+00 3.82 -1.420255996e+00 3.84 -1.398537149e+00 3.86 -1.377058333e+00 3.88 -1.355820490e+00 3.90 -1.334824381e+00 3.92 -1.314070595e+00 3.94 -1.293559559e+00 3.96 -1.273291548e+00 3.98 -1.253266690e+00 4.00 -1.233484974e+00 4.02 -1.213946258e+00 4.04 -1.194650276e+00 4.06 -1.175596643e+00 4.08 -1.156784860e+00 4.10 -1.138214321e+00 4.12 -1.119884320e+00 4.14 -1.101794051e+00 4.16 -1.083942617e+00 4.18 -1.066329033e+00 4.20 -1.048952231e+00 4.22 -1.031811063e+00 4.24 -1.014904305e+00 4.26 -9.982306635e-01 4.28 -9.817887747e-01 4.30 -9.655772113e-01 4.32 -9.495944848e-01 4.34 -9.338390487e-01 4.36 -9.183093018e-01 4.38 -9.030035910e-01 4.40 -8.879202146e-01 4.42 -8.730574245e-01 4.44 -8.584134295e-01 4.46 -8.439863978e-01 4.48 -8.297744591e-01 4.50 -8.157757078e-01 4.52 -8.019882047e-01 4.54 -7.884099798e-01 4.56 -7.750390341e-01 4.58 -7.618733423e-01 4.60 -7.489108543e-01 4.62 -7.361494979e-01 4.64 -7.235871801e-01 4.66 -7.112217895e-01 4.68 -6.990511979e-01 4.70 -6.870732621e-01 4.72 -6.752858259e-01 4.74 -6.636867214e-01 4.76 -6.522737708e-01 4.78 -6.410447880e-01 4.80 -6.299975802e-01 4.82 -6.191299489e-01 4.84 -6.084396921e-01 4.86 -5.979246048e-01 4.88 -5.875824811e-01 4.90 -5.774111148e-01 4.92 -5.662342210e-01 4.94 -5.390658137e-01 4.96 -4.555784196e-01 4.98 -2.569727739e-01 5.00 -3.659217203e-22 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