# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2023--Al-Awad-A-S-Batet-L-Sedano-L--Pb-Li # implementation = 2023--Al-Awad-A-S--Pb-Li--LAMMPS--ipr1 # composition = Li2Pb # 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 2023-10-24 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 nan 0.92 nan 0.94 nan 0.96 nan 0.98 nan 1.00 nan 1.02 nan 1.04 nan 1.06 nan 1.08 nan 1.10 nan 1.12 nan 1.14 nan 1.16 nan 1.18 nan 1.20 nan 1.22 nan 1.24 nan 1.26 nan 1.28 1.364958188e+02 1.30 1.278057020e+02 1.32 1.195881597e+02 1.34 1.119780044e+02 1.36 1.048775076e+02 1.38 9.817120283e+01 1.40 9.196124724e+01 1.42 8.612865231e+01 1.44 8.053933635e+01 1.46 7.542439278e+01 1.48 7.062665526e+01 1.50 6.613350565e+01 1.52 6.182466126e+01 1.54 5.782608600e+01 1.56 5.409711532e+01 1.58 5.059930205e+01 1.60 4.725921056e+01 1.62 4.414595093e+01 1.64 4.119543170e+01 1.66 3.840121642e+01 1.68 3.575562826e+01 1.70 3.315463276e+01 1.72 3.080454901e+01 1.74 2.857229930e+01 1.76 2.644734067e+01 1.78 2.445572483e+01 1.80 2.257748160e+01 1.82 2.071409103e+01 1.84 1.900627511e+01 1.86 1.740839031e+01 1.88 1.589620783e+01 1.90 1.446311507e+01 1.92 1.310372963e+01 1.94 1.181863757e+01 1.96 1.063130734e+01 1.98 9.543173050e+00 2.00 8.518050633e+00 2.02 7.611952289e+00 2.04 6.782661850e+00 2.06 6.015825554e+00 2.08 5.304738919e+00 2.10 4.644964524e+00 2.12 4.057080246e+00 2.14 3.516741032e+00 2.16 3.019762243e+00 2.18 2.562666364e+00 2.20 2.106598619e+00 2.22 1.728749738e+00 2.24 1.382726516e+00 2.26 1.064922201e+00 2.28 7.753329452e-01 2.30 5.091822523e-01 2.32 2.641734798e-01 2.34 4.018145624e-02 2.36 -1.611415219e-01 2.38 -3.427210257e-01 2.40 -5.080366395e-01 2.42 -6.589400511e-01 2.44 -7.974187528e-01 2.46 -9.238732798e-01 2.48 -1.038126469e+00 2.50 -1.137801504e+00 2.52 -1.236261524e+00 2.54 -1.314579644e+00 2.56 -1.384413974e+00 2.58 -1.446467535e+00 2.60 -1.501295122e+00 2.62 -1.549396676e+00 2.64 -1.590627439e+00 2.66 -1.627893176e+00 2.68 -1.661518770e+00 2.70 -1.691021088e+00 2.72 -1.713135290e+00 2.74 -1.731481679e+00 2.76 -1.747687571e+00 2.78 -1.761016320e+00 2.80 -1.772302543e+00 2.82 -1.781144806e+00 2.84 -1.787246295e+00 2.86 -1.790587794e+00 2.88 -1.791440497e+00 2.90 -1.790251203e+00 2.92 -1.788284405e+00 2.94 -1.785092789e+00 2.96 -1.780758887e+00 2.98 -1.775439275e+00 3.00 -1.768447957e+00 3.02 -1.761267006e+00 3.04 -1.753623996e+00 3.06 -1.744181849e+00 3.08 -1.731437183e+00 3.10 -1.717460958e+00 3.12 -1.704476441e+00 3.14 -1.693736952e+00 3.16 -1.684185852e+00 3.18 -1.674603617e+00 3.20 -1.663092266e+00 3.22 -1.651452991e+00 3.24 -1.639558350e+00 3.26 -1.626343855e+00 3.28 -1.612430077e+00 3.30 -1.597592511e+00 3.32 -1.581149271e+00 3.34 -1.563430051e+00 3.36 -1.544987000e+00 3.38 -1.526087400e+00 3.40 -1.506829486e+00 3.42 -1.487445748e+00 3.44 -1.468091723e+00 3.46 -1.448802559e+00 3.48 -1.429604711e+00 3.50 -1.410503481e+00 3.52 -1.391527258e+00 3.54 -1.372720151e+00 3.56 -1.354131808e+00 3.58 -1.335806795e+00 3.60 -1.316710185e+00 3.62 -1.299035924e+00 3.64 -1.281648919e+00 3.66 -1.264513704e+00 3.68 -1.247578485e+00 3.70 -1.230784134e+00 3.72 -1.214075615e+00 3.74 -1.197381154e+00 3.76 -1.178572405e+00 3.78 -1.162009217e+00 3.80 -1.145444488e+00 3.82 -1.128973555e+00 3.84 -1.112694955e+00 3.86 -1.096668625e+00 3.88 -1.080850622e+00 3.90 -1.064998942e+00 3.92 -1.044322866e+00 3.94 -1.028387455e+00 3.96 -1.012538617e+00 3.98 -9.967861517e-01 4.00 -9.811397411e-01 4.02 -9.656088432e-01 4.04 -9.502025786e-01 4.06 -9.349296184e-01 4.08 -9.197980763e-01 4.10 -9.048154050e-01 4.12 -8.899883026e-01 4.14 -8.753226295e-01 4.16 -8.608233414e-01 4.18 -8.464944388e-01 4.20 -8.323389397e-01 4.22 -8.183588754e-01 4.24 -8.045553164e-01 4.26 -7.909284296e-01 4.28 -7.774775729e-01 4.30 -7.642014294e-01 4.32 -7.510981870e-01 4.34 -7.381657667e-01 4.36 -7.254021052e-01 4.38 -7.128054961e-01 4.40 -7.003749940e-01 4.42 -6.881108878e-01 4.44 -6.760152479e-01 4.46 -6.640925517e-01 4.48 -6.523503956e-01 4.50 -6.408002958e-01 4.52 -6.294585872e-01 4.54 -6.183474235e-01 4.56 -6.074958875e-01 4.58 -5.969412153e-01 4.60 -5.812532007e-01 4.62 -5.719101463e-01 4.64 -5.630112625e-01 4.66 -5.544959254e-01 4.68 -5.457666035e-01 4.70 -5.364283479e-01 4.72 -5.250982086e-01 4.74 -5.159220901e-01 4.76 -5.070875777e-01 4.78 -4.986494396e-01 4.80 -4.905967897e-01 4.82 -4.828805702e-01 4.84 -4.754343648e-01 4.86 -4.681894808e-01 4.88 -4.610851794e-01 4.90 -4.540748714e-01 4.92 -4.471290357e-01 4.94 -4.402355563e-01 4.96 -4.333981153e-01 4.98 -4.266332156e-01 5.00 -4.199663490e-01 5.02 -4.134277635e-01 5.04 -4.070482233e-01 5.06 -4.008550945e-01 5.08 -3.948690285e-01 5.10 -3.891014553e-01 5.12 -3.835530374e-01 5.14 -3.782131747e-01 5.16 -3.730605908e-01 5.18 -3.680649691e-01 5.20 -3.631895484e-01 5.22 -3.583945254e-01 5.24 -3.536410512e-01 5.26 -3.488955500e-01 5.28 -3.441340248e-01 5.30 -3.393459560e-01 5.32 -3.345373394e-01 5.34 -3.297323453e-01 5.36 -3.249730256e-01 5.38 -3.203164294e-01 5.40 -3.158284318e-01 5.42 -3.115735161e-01 5.44 -3.075996928e-01 5.46 -3.039176739e-01 5.48 -3.004733649e-01 5.50 -2.971126722e-01 5.52 -2.909609769e-01 5.54 -2.873492330e-01 5.56 -2.838059167e-01 5.58 -2.803298618e-01 5.60 -2.769199349e-01 5.62 -2.735750349e-01 5.64 -2.702940917e-01 5.66 -2.670760654e-01 5.68 -2.639199452e-01 5.70 -2.608247479e-01 5.72 -2.577895178e-01 5.74 -2.548133245e-01 5.76 -2.518952628e-01 5.78 -2.490344511e-01 5.80 -2.462300303e-01 5.82 -2.434811632e-01 5.84 -2.407870330e-01 5.86 -2.381468423e-01 5.88 -2.355598125e-01 5.90 -2.330251821e-01 5.92 -2.305422066e-01 5.94 -2.281101566e-01 5.96 -2.257283175e-01 5.98 -2.233959883e-01 6.00 -2.211124808e-01