# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2022--Starikov-S-Smirnova-D-Pradhan-T-et-al--Fe-Cr-H # implementation = 2022--Starikov-S--Fe-Cr-H--LAMMPS--ipr1 # composition = CrFe2 # 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 nan 0.92 nan 0.94 nan 0.96 9.246061663e+02 0.98 8.885752808e+02 1.00 8.533895251e+02 1.02 8.191468812e+02 1.04 7.859968999e+02 1.06 7.540686382e+02 1.08 7.236573765e+02 1.10 6.950185252e+02 1.12 6.682425800e+02 1.14 6.434911498e+02 1.16 6.209324418e+02 1.18 6.007713975e+02 1.20 5.829655050e+02 1.22 5.673019352e+02 1.24 5.536842389e+02 1.26 5.419810816e+02 1.28 5.320483445e+02 1.30 5.237684392e+02 1.32 5.169367196e+02 1.34 5.113357688e+02 1.36 5.067960434e+02 1.38 5.032456150e+02 1.40 5.005598432e+02 1.42 4.984711442e+02 1.44 4.967174843e+02 1.46 4.838960086e+02 1.48 4.139606976e+02 1.50 3.454593157e+02 1.52 2.879933518e+02 1.54 2.441486483e+02 1.56 2.094738726e+02 1.58 1.814970580e+02 1.60 1.582919155e+02 1.62 1.385231312e+02 1.64 1.204230485e+02 1.66 1.029093515e+02 1.68 8.630015034e+01 1.70 7.108985984e+01 1.72 5.699968964e+01 1.74 4.419934955e+01 1.76 3.320534510e+01 1.78 2.443715375e+01 1.80 1.788826239e+01 1.82 1.302666978e+01 1.84 9.278045357e+00 1.86 6.380775265e+00 1.88 4.176840900e+00 1.90 2.461039396e+00 1.92 1.069455333e+00 1.94 -7.736963297e-02 1.96 -1.010613684e+00 1.98 -1.738810286e+00 2.00 -2.231578707e+00 2.02 -2.492694710e+00 2.04 -2.592259767e+00 2.06 -2.656651382e+00 2.08 -2.716869057e+00 2.10 -2.854008416e+00 2.12 -2.979486208e+00 2.14 -3.072719759e+00 2.16 -3.163384293e+00 2.18 -3.245333978e+00 2.20 -3.307487000e+00 2.22 -3.351398302e+00 2.24 -3.382157322e+00 2.26 -3.402608970e+00 2.28 -3.416260361e+00 2.30 -3.423292682e+00 2.32 -3.423712200e+00 2.34 -3.422361048e+00 2.36 -3.426112204e+00 2.38 -3.436420476e+00 2.40 -3.449811708e+00 2.42 -3.461369886e+00 2.44 -3.465955919e+00 2.46 -3.459314220e+00 2.48 -3.443113215e+00 2.50 -3.425664590e+00 2.52 -3.408979614e+00 2.54 -3.393143552e+00 2.56 -3.376581775e+00 2.58 -3.357447266e+00 2.60 -3.332978634e+00 2.62 -3.300304916e+00 2.64 -3.256399005e+00 2.66 -3.197874148e+00 2.68 -3.124605281e+00 2.70 -3.040303777e+00 2.72 -2.949406070e+00 2.74 -2.861614994e+00 2.76 -2.788808819e+00 2.78 -2.740089470e+00 2.80 -2.719405236e+00 2.82 -2.725391975e+00 2.84 -2.751895498e+00 2.86 -2.790619268e+00 2.88 -2.832273049e+00 2.90 -2.868219114e+00 2.92 -2.891028209e+00 2.94 -2.894848375e+00 2.96 -2.876270498e+00 2.98 -2.837032627e+00 3.00 -2.781021976e+00 3.02 -2.711826412e+00 3.04 -2.632258924e+00 3.06 -2.546364917e+00 3.08 -2.458159459e+00 3.10 -2.370478256e+00 3.12 -2.279974544e+00 3.14 -2.159372677e+00 3.16 -2.024319141e+00 3.18 -1.882730136e+00 3.20 -1.739351159e+00 3.22 -1.608736840e+00 3.24 -1.477002035e+00 3.26 -1.350244219e+00 3.28 -1.230134715e+00 3.30 -1.117407025e+00 3.32 -1.012675262e+00 3.34 -9.165035610e-01 3.36 -8.294314990e-01 3.38 -7.519769456e-01 3.40 -6.846104478e-01 3.42 -6.271480343e-01 3.44 -5.783807666e-01 3.46 -5.366555660e-01 3.48 -5.004426604e-01 3.50 -4.683690701e-01 3.52 -4.391264360e-01 3.54 -4.114484500e-01 3.56 -3.841076582e-01 3.58 -3.559116229e-01 3.60 -3.256957362e-01 3.62 -2.926538815e-01 3.64 -2.582327406e-01 3.66 -2.242905724e-01 3.68 -1.924019736e-01 3.70 -1.640976508e-01 3.72 -1.409160994e-01 3.74 -1.243469996e-01 3.76 -1.159218551e-01 3.78 -1.174234264e-01 3.80 -1.303343543e-01 3.82 -1.471692150e-01 3.84 -1.644991400e-01 3.86 -1.821184626e-01 3.88 -1.998361737e-01 3.90 -2.174722907e-01 3.92 -2.348536088e-01 3.94 -2.518158882e-01 3.96 -2.682107223e-01 3.98 -2.838988355e-01 4.00 -2.988265479e-01 4.02 -3.129815956e-01 4.04 -3.263857463e-01 4.06 -3.390341660e-01 4.08 -3.508974040e-01 4.10 -3.619405428e-01 4.12 -3.721233819e-01 4.14 -3.814024862e-01 4.16 -3.897327271e-01 4.18 -3.970697048e-01 4.20 -4.033730041e-01 4.22 -4.086119483e-01 4.24 -4.127657340e-01 4.26 -4.157908731e-01 4.28 -4.174888209e-01 4.30 -4.176218236e-01 4.32 -4.162797481e-01 4.34 -4.137502380e-01 4.36 -4.102458950e-01 4.38 -4.059330229e-01 4.40 -4.009768235e-01 4.42 -3.955448827e-01 4.44 -3.898138201e-01 4.46 -3.839626313e-01 4.48 -3.781702472e-01 4.50 -3.726154428e-01 4.52 -3.674768855e-01 4.54 -3.629524350e-01 4.56 -3.593598984e-01 4.58 -3.570220707e-01 4.60 -3.561621546e-01 4.62 -3.569884231e-01 4.64 -3.597082310e-01 4.66 -3.644427328e-01 4.68 -3.710584346e-01 4.70 -3.793739478e-01 4.72 -3.892086116e-01 4.74 -4.003827614e-01 4.76 -4.127180190e-01 4.78 -4.260370454e-01 4.80 -4.401638522e-01 4.82 -4.549061167e-01 4.84 -4.699575368e-01 4.86 -4.847572226e-01 4.88 -4.986047070e-01 4.90 -5.108026000e-01 4.92 -5.206825372e-01 4.94 -5.275878670e-01 4.96 -5.308774490e-01 4.98 -5.302399076e-01 5.00 -5.256736118e-01 5.02 -5.171880240e-01 5.04 -5.047917889e-01 5.06 -4.884928660e-01 5.08 -4.682988864e-01 5.10 -4.442430649e-01 5.12 -4.166737314e-01 5.14 -3.864505084e-01 5.16 -3.544758174e-01 5.18 -3.216386038e-01 5.20 -2.888285450e-01 5.22 -2.569359854e-01 5.24 -2.268520920e-01 5.26 -1.994687357e-01 5.28 -1.756023387e-01 5.30 -1.557005216e-01 5.32 -1.400989395e-01 5.34 -1.291331624e-01 5.36 -1.231388584e-01 5.38 -1.216043101e-01 5.40 -1.219591441e-01 5.42 -1.237130314e-01 5.44 -1.265481763e-01 5.46 -1.301467335e-01 5.48 -1.341907199e-01 5.50 -1.383619808e-01 5.52 -1.423421564e-01 5.54 -1.458125585e-01 5.56 -1.484541700e-01 5.58 -1.499492391e-01 5.60 -1.500710020e-01 5.62 -1.487293094e-01 5.64 -1.458452656e-01 5.66 -1.413955214e-01 5.68 -1.355396042e-01 5.70 -1.284749989e-01 5.72 -1.203996835e-01 5.74 -1.115121372e-01 5.76 -1.020112431e-01 5.78 -9.209621185e-02 5.80 -8.196649707e-02 5.82 -7.182136925e-02 5.84 -6.186000233e-02 5.86 -5.228092585e-02 5.88 -4.328167368e-02 5.90 -3.505700001e-02 5.92 -2.778673309e-02 5.94 -2.158189281e-02 5.96 -1.638015666e-02 5.98 -1.208942520e-02 6.00 -8.618690954e-03