# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2022--Fereidonnejad-R-Moghaddam-A-O-Moaddeli-M--Al-Nb # implementation = 2022--Fereidonnejad-R--Al-Nb--LAMMPS--ipr1 # composition = AlNb2 # 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 2022-10-04 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 1.702957068e+02 0.92 1.622225570e+02 0.94 1.544766209e+02 0.96 1.470460127e+02 0.98 1.399192330e+02 1.00 1.330851585e+02 1.02 1.265330309e+02 1.04 1.202524474e+02 1.06 1.142333498e+02 1.08 1.084660152e+02 1.10 1.029410460e+02 1.12 9.764936066e+01 1.14 9.258218420e+01 1.16 8.773103929e+01 1.18 8.308773739e+01 1.20 7.864437007e+01 1.22 7.439330059e+01 1.24 7.032715568e+01 1.26 6.643881746e+01 1.28 6.272141567e+01 1.30 5.916831993e+01 1.32 5.577313237e+01 1.34 5.252968035e+01 1.36 4.943200933e+01 1.38 4.647437606e+01 1.40 4.365124185e+01 1.42 4.095726599e+01 1.44 3.838729947e+01 1.46 3.593637876e+01 1.48 3.359971979e+01 1.50 3.137271216e+01 1.52 2.925091340e+01 1.54 2.723004348e+01 1.56 2.530597944e+01 1.58 2.347475019e+01 1.60 2.173253141e+01 1.62 2.007564072e+01 1.64 1.850053282e+01 1.66 1.700379492e+01 1.68 1.558214222e+01 1.70 1.423241357e+01 1.72 1.295156725e+01 1.74 1.173667684e+01 1.76 1.058492729e+01 1.78 9.493611036e+00 1.80 8.460124274e+00 1.82 7.481963354e+00 1.84 6.556721270e+00 1.86 5.682084261e+00 1.88 4.855828531e+00 1.90 4.075817057e+00 1.92 3.339996518e+00 1.94 2.646394300e+00 1.96 1.993115616e+00 1.98 1.378340708e+00 2.00 8.003221471e-01 2.02 2.573822137e-01 2.04 -2.520896294e-01 2.06 -7.296391843e-01 2.08 -1.176749884e+00 2.10 -1.594845080e+00 2.12 -1.985290249e+00 2.14 -2.349395136e+00 2.16 -2.688415815e+00 2.18 -3.003556685e+00 2.20 -3.295972400e+00 2.22 -3.566769726e+00 2.24 -3.817009344e+00 2.26 -4.047707585e+00 2.28 -4.259838106e+00 2.30 -4.454333510e+00 2.32 -4.632086908e+00 2.34 -4.793953429e+00 2.36 -4.940751674e+00 2.38 -5.073265119e+00 2.40 -5.192243475e+00 2.42 -5.298403988e+00 2.44 -5.392432708e+00 2.46 -5.474986066e+00 2.48 -5.546717369e+00 2.50 -5.608255805e+00 2.52 -5.660032735e+00 2.54 -5.702681078e+00 2.56 -5.736723677e+00 2.58 -5.762659836e+00 2.60 -5.780966253e+00 2.62 -5.792097930e+00 2.64 -5.796489043e+00 2.66 -5.794553781e+00 2.68 -5.786687157e+00 2.70 -5.773265785e+00 2.72 -5.754648631e+00 2.74 -5.731177736e+00 2.76 -5.703178908e+00 2.78 -5.670962396e+00 2.80 -5.634823529e+00 2.82 -5.595043339e+00 2.84 -5.551889157e+00 2.86 -5.505615186e+00 2.88 -5.456463050e+00 2.90 -5.404662330e+00 2.92 -5.350431071e+00 2.94 -5.293976274e+00 2.96 -5.235494365e+00 2.98 -5.175171656e+00 3.00 -5.113184772e+00 3.02 -5.049633167e+00 3.04 -4.983847445e+00 3.06 -4.915716059e+00 3.08 -4.848718271e+00 3.10 -4.780849456e+00 3.12 -4.712193172e+00 3.14 -4.642869070e+00 3.16 -4.572990057e+00 3.18 -4.502662594e+00 3.20 -4.431986991e+00 3.22 -4.361057682e+00 3.24 -4.289963498e+00 3.26 -4.218787917e+00 3.28 -4.147609315e+00 3.30 -4.076501203e+00 3.32 -4.005532451e+00 3.34 -3.934767505e+00 3.36 -3.864266601e+00 3.38 -3.794085958e+00 3.40 -3.724277975e+00 3.42 -3.654891412e+00 3.44 -3.585971567e+00 3.46 -3.517560444e+00 3.48 -3.449696916e+00 3.50 -3.382416879e+00 3.52 -3.315753399e+00 3.54 -3.249736857e+00 3.56 -3.184395083e+00 3.58 -3.119753485e+00 3.60 -3.055835177e+00 3.62 -2.992661092e+00 3.64 -2.930250105e+00 3.66 -2.868619133e+00 3.68 -2.807783245e+00 3.70 -2.747755759e+00 3.72 -2.688548338e+00 3.74 -2.630171082e+00 3.76 -2.572632614e+00 3.78 -2.515940161e+00 3.80 -2.460099638e+00 3.82 -2.405115720e+00 3.84 -2.350991917e+00 3.86 -2.297730639e+00 3.88 -2.245333266e+00 3.90 -2.193800210e+00 3.92 -2.143130972e+00 3.94 -2.093324203e+00 3.96 -2.044377756e+00 3.98 -1.996288739e+00 4.00 -1.949053563e+00 4.02 -1.902667990e+00 4.04 -1.857127178e+00 4.06 -1.812425724e+00 4.08 -1.768557701e+00 4.10 -1.725516703e+00 4.12 -1.683295876e+00 4.14 -1.641887954e+00 4.16 -1.601285293e+00 4.18 -1.561479904e+00 4.20 -1.522463478e+00 4.22 -1.484227420e+00 4.24 -1.446762870e+00 4.26 -1.409247422e+00 4.28 -1.355334955e+00 4.30 -1.241014605e+00 4.32 -1.055184378e+00 4.34 -9.826587993e-01 4.36 -9.574277825e-01 4.38 -9.327165103e-01 4.40 -9.085179614e-01 4.42 -8.848250498e-01 4.44 -8.616306358e-01 4.46 -8.389275353e-01 4.48 -8.167085290e-01 4.50 -7.949663718e-01 4.52 -7.736938004e-01 4.54 -7.528835415e-01 4.56 -7.325283191e-01 4.58 -7.126208610e-01 4.60 -6.931539062e-01 4.62 -6.741202101e-01 4.64 -6.555125507e-01 4.66 -6.373237342e-01 4.68 -6.195465994e-01 4.70 -6.021740231e-01 4.72 -5.851989239e-01 4.74 -5.686142667e-01 4.76 -5.524130665e-01 4.78 -5.365883917e-01 4.80 -5.211333676e-01 4.82 -5.060411795e-01 4.84 -4.913050750e-01 4.86 -4.769183674e-01 4.88 -4.628744372e-01 4.90 -4.491667349e-01 4.92 -4.347282191e-01 4.94 -4.063545147e-01 4.96 -3.312997877e-01 4.98 -1.736801678e-01 5.00 -1.893441135e-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