# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2014--Bonny-G-Grigorev-P-Terentyev-D--W-H-He-1 # implementation = 2014--Bonny-G--W-H-He-1--LAMMPS--ipr1 # composition = He2W # 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 1.455246610e+02 0.88 1.343563362e+02 0.90 1.241050810e+02 0.92 1.146807480e+02 0.94 1.062285983e+02 0.96 9.864405858e+01 0.98 9.164906820e+01 1.00 8.515466813e+01 1.02 7.907792551e+01 1.04 7.338356464e+01 1.06 6.803825525e+01 1.08 6.299662157e+01 1.10 5.824889218e+01 1.12 5.377653303e+01 1.14 4.955000093e+01 1.16 4.558098131e+01 1.18 4.184146747e+01 1.20 3.831400185e+01 1.22 3.499125906e+01 1.24 3.187967988e+01 1.26 2.901761732e+01 1.28 2.638451924e+01 1.30 2.395734925e+01 1.32 2.171724789e+01 1.34 1.964314833e+01 1.36 1.771600968e+01 1.38 1.592563291e+01 1.40 1.426950910e+01 1.42 1.274638175e+01 1.44 1.135200022e+01 1.46 1.008126779e+01 1.48 8.927271766e+00 1.50 7.878451891e+00 1.52 6.914333715e+00 1.54 6.023705920e+00 1.56 5.200433924e+00 1.58 4.441988158e+00 1.60 3.762885134e+00 1.62 3.196017743e+00 1.64 2.739477824e+00 1.66 2.354566839e+00 1.68 2.017103586e+00 1.70 1.718673483e+00 1.72 1.453320899e+00 1.74 1.215323931e+00 1.76 1.002728127e+00 1.78 8.166974494e-01 1.80 6.565207334e-01 1.82 5.206581491e-01 1.84 4.056183514e-01 1.86 3.095356637e-01 1.88 2.313160707e-01 1.90 1.698627487e-01 1.92 1.239156401e-01 1.94 8.992190192e-02 1.96 6.408282050e-02 1.98 4.544474520e-02 2.00 3.320237275e-02 2.02 2.655356762e-02 2.04 2.470076496e-02 2.06 2.670990517e-02 2.08 3.135590795e-02 2.10 3.738941260e-02 2.12 4.357782000e-02 2.14 4.889732694e-02 2.16 5.303674961e-02 2.18 5.596034993e-02 2.20 5.789668955e-02 2.22 5.908061570e-02 2.24 5.955751428e-02 2.26 5.927328376e-02 2.28 5.817104984e-02 2.30 5.619174466e-02 2.32 5.327426150e-02 2.34 4.936190985e-02 2.36 4.422179226e-02 2.38 3.724819837e-02 2.40 2.862857164e-02 2.42 1.884370224e-02 2.44 8.373903596e-03 2.46 -2.302479198e-03 2.48 -1.270908593e-02 2.50 -2.237157394e-02 2.52 -3.081765023e-02 2.54 -3.757714623e-02 2.56 -4.218231898e-02 2.58 -4.430723234e-02 2.60 -4.401525895e-02 2.62 -4.144609376e-02 2.64 -3.676398117e-02 2.66 -3.013973809e-02 2.68 -2.173798627e-02 2.70 -1.178746833e-02 2.72 -3.010230647e-04 2.74 1.173870815e-02 2.76 2.724857152e-02 2.78 3.986689766e-02 2.80 5.020039811e-02 2.82 6.848255654e-02 2.84 9.453821522e-02 2.86 1.262377140e-01 2.88 1.547177200e-01 2.90 1.740401840e-01 2.92 1.839180386e-01 2.94 1.859495078e-01 2.96 1.820092451e-01 2.98 1.737806404e-01 3.00 1.627673144e-01 3.02 1.503042927e-01 3.04 1.369902419e-01 3.06 1.231717253e-01 3.08 1.091952964e-01 3.10 9.540750872e-02 3.12 8.215472183e-02 3.14 6.970858247e-02 3.16 5.815339611e-02 3.18 4.754457627e-02 3.20 3.793753642e-02 3.22 2.938769009e-02 3.24 2.195045075e-02 3.26 1.568123191e-02 3.28 1.063558924e-02 3.30 6.874409410e-03 3.32 4.439904626e-03 3.34 3.004515063e-03 3.36 2.012339708e-03 3.38 1.267245997e-03 3.40 7.333599518e-04 3.42 3.754802953e-04 3.44 1.584057496e-04 3.46 4.693503692e-05 3.48 5.866879633e-06 3.50 -1.409250734e-11 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