# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2018--Byggmastar-J-Hodille-E-A-Ferro-Y-Nordlund-K--Be-O # implementation = 2018--Byggmastar-J--Be-O--LAMMPS--ipr1 # composition = Be2O # 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 6.076849365e+02 0.64 5.385732209e+02 0.66 4.799962381e+02 0.68 4.297941128e+02 0.70 3.860317948e+02 0.72 3.477794231e+02 0.74 3.145397163e+02 0.76 2.858226276e+02 0.78 2.614647084e+02 0.80 2.404680611e+02 0.82 2.215131801e+02 0.84 2.039406066e+02 0.86 1.874016733e+02 0.88 1.719695490e+02 0.90 1.581500143e+02 0.92 1.457402210e+02 0.94 1.339079662e+02 0.96 1.224574411e+02 0.98 1.114856594e+02 1.00 1.012234227e+02 1.02 9.183036674e+01 1.04 8.345831199e+01 1.06 7.613620189e+01 1.08 6.985131492e+01 1.10 6.416520365e+01 1.12 5.893803752e+01 1.14 5.414801717e+01 1.16 4.976350633e+01 1.18 4.571222644e+01 1.20 4.190705368e+01 1.22 3.820255251e+01 1.24 3.450293763e+01 1.26 3.084806025e+01 1.28 2.724496965e+01 1.30 2.366470529e+01 1.32 2.005073841e+01 1.34 1.635218159e+01 1.36 1.259473274e+01 1.38 9.035479264e+00 1.40 6.350567003e+00 1.42 5.053642414e+00 1.44 4.049944516e+00 1.46 3.132950783e+00 1.48 2.271368133e+00 1.50 1.445157304e+00 1.52 6.685614355e-01 1.54 -4.660180858e-02 1.56 -6.920035275e-01 1.58 -1.262812819e+00 1.60 -1.757200496e+00 1.62 -2.176105649e+00 1.64 -2.523679694e+00 1.66 -2.815608517e+00 1.68 -3.074555914e+00 1.70 -3.303589644e+00 1.72 -3.504997447e+00 1.74 -3.680912235e+00 1.76 -3.833322058e+00 1.78 -3.964079447e+00 1.80 -4.074910162e+00 1.82 -4.167421384e+00 1.84 -4.243109396e+00 1.86 -4.303366776e+00 1.88 -4.349489133e+00 1.90 -4.382681424e+00 1.92 -4.404063866e+00 1.94 -4.414677477e+00 1.96 -4.415489262e+00 1.98 -4.407397079e+00 2.00 -4.391234188e+00 2.02 -4.367773515e+00 2.04 -4.337731643e+00 2.06 -4.301772557e+00 2.08 -4.260189247e+00 2.10 -4.211539417e+00 2.12 -4.154349000e+00 2.14 -4.087791385e+00 2.16 -4.011790008e+00 2.18 -3.927062261e+00 2.20 -3.835082227e+00 2.22 -3.737962200e+00 2.24 -3.638263109e+00 2.26 -3.538754048e+00 2.28 -3.442148937e+00 2.30 -3.350852098e+00 2.32 -3.255626241e+00 2.34 -3.144992901e+00 2.36 -3.014732898e+00 2.38 -2.865791410e+00 2.40 -2.699517909e+00 2.42 -2.517425476e+00 2.44 -2.321231978e+00 2.46 -2.112902277e+00 2.48 -1.894694516e+00 2.50 -1.669214260e+00 2.52 -1.439480768e+00 2.54 -1.209009869e+00 2.56 -9.819175868e-01 2.58 -7.630471392e-01 2.60 -5.581159719e-01 2.62 -3.738557120e-01 2.64 -2.180398153e-01 2.66 -9.910802177e-02 2.68 -2.487004383e-02 2.70 9.667613396e-14 2.72 0.000000000e+00 2.74 0.000000000e+00 2.76 0.000000000e+00 2.78 0.000000000e+00 2.80 0.000000000e+00 2.82 0.000000000e+00 2.84 0.000000000e+00 2.86 0.000000000e+00 2.88 0.000000000e+00 2.90 0.000000000e+00 2.92 0.000000000e+00 2.94 0.000000000e+00 2.96 0.000000000e+00 2.98 0.000000000e+00 3.00 0.000000000e+00 3.02 0.000000000e+00 3.04 0.000000000e+00 3.06 0.000000000e+00 3.08 0.000000000e+00 3.10 0.000000000e+00 3.12 0.000000000e+00 3.14 0.000000000e+00 3.16 0.000000000e+00 3.18 0.000000000e+00 3.20 0.000000000e+00 3.22 0.000000000e+00 3.24 0.000000000e+00 3.26 0.000000000e+00 3.28 0.000000000e+00 3.30 0.000000000e+00 3.32 0.000000000e+00 3.34 0.000000000e+00 3.36 0.000000000e+00 3.38 0.000000000e+00 3.40 0.000000000e+00 3.42 0.000000000e+00 3.44 0.000000000e+00 3.46 0.000000000e+00 3.48 0.000000000e+00 3.50 0.000000000e+00 3.52 0.000000000e+00 3.54 0.000000000e+00 3.56 0.000000000e+00 3.58 0.000000000e+00 3.60 0.000000000e+00 3.62 0.000000000e+00 3.64 0.000000000e+00 3.66 0.000000000e+00 3.68 0.000000000e+00 3.70 0.000000000e+00 3.72 0.000000000e+00 3.74 0.000000000e+00 3.76 0.000000000e+00 3.78 0.000000000e+00 3.80 0.000000000e+00 3.82 0.000000000e+00 3.84 0.000000000e+00 3.86 0.000000000e+00 3.88 0.000000000e+00 3.90 0.000000000e+00 3.92 0.000000000e+00 3.94 0.000000000e+00 3.96 0.000000000e+00 3.98 0.000000000e+00 4.00 0.000000000e+00 4.02 0.000000000e+00 4.04 0.000000000e+00 4.06 0.000000000e+00 4.08 0.000000000e+00 4.10 0.000000000e+00 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