# 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 = H2He # 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 3.719694830e+01 0.88 3.450326359e+01 0.90 3.205470157e+01 0.92 2.980686360e+01 0.94 2.771518052e+01 0.96 2.574176410e+01 0.98 2.387567917e+01 1.00 2.211275046e+01 1.02 2.044878222e+01 1.04 1.887949693e+01 1.06 1.740065061e+01 1.08 1.600841765e+01 1.10 1.469912616e+01 1.12 1.346909116e+01 1.14 1.231462764e+01 1.16 1.123205064e+01 1.18 1.021775842e+01 1.20 9.268589596e+00 1.22 8.381416431e+00 1.24 7.553057875e+00 1.26 6.781117085e+00 1.28 6.063592086e+00 1.30 5.398483766e+00 1.32 4.783790973e+00 1.34 4.217505480e+00 1.36 3.697617533e+00 1.38 3.222117376e+00 1.40 2.788995253e+00 1.42 2.396241410e+00 1.44 2.041846090e+00 1.46 1.723799539e+00 1.48 1.440092000e+00 1.50 1.188713718e+00 1.52 9.676723252e-01 1.54 7.750450038e-01 1.56 6.089263231e-01 1.58 4.674049182e-01 1.60 3.485000350e-01 1.62 2.501859585e-01 1.64 1.704362158e-01 1.66 1.072243341e-01 1.68 5.852384036e-02 1.70 2.230826168e-02 1.72 -3.448874855e-03 1.74 -2.077329004e-02 1.76 -3.166102197e-02 1.78 -3.806929120e-02 1.80 -4.195269976e-02 1.82 -4.494584213e-02 1.84 -4.740332784e-02 1.86 -4.936162270e-02 1.88 -5.086206704e-02 1.90 -5.194678766e-02 1.92 -5.265791135e-02 1.94 -5.303756490e-02 1.96 -5.312787510e-02 1.98 -5.297096874e-02 2.00 -5.260897267e-02 2.02 -5.207854427e-02 2.04 -5.139446439e-02 2.06 -5.056604438e-02 2.08 -4.960259569e-02 2.10 -4.851342973e-02 2.12 -4.730785793e-02 2.14 -4.599519174e-02 2.16 -4.458474256e-02 2.18 -4.308582185e-02 2.20 -4.150774101e-02 2.22 -3.985981148e-02 2.24 -3.815134470e-02 2.26 -3.639165209e-02 2.28 -3.459004507e-02 2.30 -3.275583508e-02 2.32 -3.089833355e-02 2.34 -2.902685191e-02 2.36 -2.715070157e-02 2.38 -2.527919399e-02 2.40 -2.342164057e-02 2.42 -2.158735276e-02 2.44 -1.978564198e-02 2.46 -1.802581966e-02 2.48 -1.631719722e-02 2.50 -1.466908611e-02 2.52 -1.309079774e-02 2.54 -1.159164355e-02 2.56 -1.018093496e-02 2.58 -8.867983403e-03 2.60 -7.662098078e-03 2.62 -6.569291339e-03 2.64 -5.585669499e-03 2.66 -4.705485982e-03 2.68 -3.922994216e-03 2.70 -3.232447627e-03 2.72 -2.628099641e-03 2.74 -2.104203685e-03 2.76 -1.655013185e-03 2.78 -1.274781568e-03 2.80 -9.577622597e-04 2.82 -6.982086873e-04 2.84 -4.903742770e-04 2.86 -3.285124551e-04 2.88 -2.068766481e-04 2.90 -1.197202825e-04 2.92 -6.129678462e-05 2.94 -2.585958101e-05 2.96 -7.662098081e-06 2.98 -9.577622621e-07 3.00 1.735730781e-13 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