# 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 = HHe2 # 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 2.980845158e+01 0.88 2.759094393e+01 0.90 2.558056156e+01 0.92 2.373568831e+01 0.94 2.201429045e+01 0.96 2.038029897e+01 0.98 1.882445383e+01 1.00 1.734425484e+01 1.02 1.593745790e+01 1.04 1.460284329e+01 1.06 1.333950134e+01 1.08 1.214672889e+01 1.10 1.102304060e+01 1.12 9.966679781e+00 1.14 8.975889704e+00 1.16 8.048913657e+00 1.18 7.183813689e+00 1.20 6.377684318e+00 1.22 5.627187133e+00 1.24 4.928980201e+00 1.26 4.280923781e+00 1.28 3.681480786e+00 1.30 3.129118497e+00 1.32 2.622265452e+00 1.34 2.159215987e+00 1.36 1.738235404e+00 1.38 1.357589002e+00 1.40 1.015542081e+00 1.42 7.103599428e-01 1.44 4.403078863e-01 1.46 2.036512124e-01 1.48 -1.344778809e-03 1.50 -1.764147870e-01 1.52 -3.233313595e-01 1.54 -4.440184348e-01 1.56 -5.404377986e-01 1.58 -6.145571713e-01 1.60 -6.684136624e-01 1.62 -7.040893422e-01 1.64 -7.236670392e-01 1.66 -7.292295815e-01 1.68 -7.228597977e-01 1.70 -7.066405159e-01 1.72 -6.826545646e-01 1.74 -6.529815137e-01 1.76 -6.195723444e-01 1.78 -5.842098757e-01 1.80 -5.486655765e-01 1.82 -5.143909080e-01 1.84 -4.815574144e-01 1.86 -4.500519987e-01 1.88 -4.198540293e-01 1.90 -3.909577980e-01 1.92 -3.633575964e-01 1.94 -3.370477162e-01 1.96 -3.120224491e-01 1.98 -2.882760868e-01 2.00 -2.658029212e-01 2.02 -2.445917745e-01 2.04 -2.246095925e-01 2.06 -2.058178514e-01 2.08 -1.881780276e-01 2.10 -1.716515975e-01 2.12 -1.562000373e-01 2.14 -1.417848235e-01 2.16 -1.283674324e-01 2.18 -1.159093403e-01 2.20 -1.043720236e-01 2.22 -9.371695859e-02 2.24 -8.390562168e-02 2.26 -7.489948919e-02 2.28 -6.666003747e-02 2.30 -5.914874286e-02 2.32 -5.232708171e-02 2.34 -4.615653037e-02 2.36 -4.059856518e-02 2.38 -3.561466250e-02 2.40 -3.116629866e-02 2.42 -2.721495002e-02 2.44 -2.372209292e-02 2.46 -2.064920370e-02 2.48 -1.795775873e-02 2.50 -1.560923433e-02 2.52 -1.356510686e-02 2.54 -1.178685267e-02 2.56 -1.023594810e-02 2.58 -8.873869501e-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