# 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 = H2W # 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 1.130880737e+02 0.88 1.041191529e+02 0.90 9.585561122e+01 0.92 8.824252096e+01 0.94 8.146057618e+01 0.96 7.543850287e+01 0.98 6.993012085e+01 1.00 6.487779019e+01 1.02 6.020689553e+01 1.04 5.585905871e+01 1.06 5.177339959e+01 1.08 4.789793286e+01 1.10 4.422917245e+01 1.12 4.075545506e+01 1.14 3.745410827e+01 1.16 3.434362272e+01 1.18 3.140169049e+01 1.20 2.861475994e+01 1.22 2.597876288e+01 1.24 2.350370297e+01 1.26 2.123068928e+01 1.28 1.914151017e+01 1.30 1.721546671e+01 1.32 1.543611034e+01 1.34 1.378503935e+01 1.36 1.224593299e+01 1.38 1.081131239e+01 1.40 9.481361118e+00 1.42 8.256749092e+00 1.44 7.134306330e+00 1.46 6.109973103e+00 1.48 5.177873670e+00 1.50 4.327484770e+00 1.52 3.539424161e+00 1.54 2.803793681e+00 1.56 2.115827134e+00 1.58 1.474380474e+00 1.60 8.955560526e-01 1.62 4.139623974e-01 1.64 2.940917292e-02 1.66 -2.950843340e-01 1.68 -5.819815010e-01 1.70 -8.379790844e-01 1.72 -1.067314890e+00 1.74 -1.273995504e+00 1.76 -1.458358962e+00 1.78 -1.617754237e+00 1.80 -1.751414155e+00 1.82 -1.859400211e+00 1.84 -1.943753221e+00 1.86 -2.005224534e+00 1.88 -2.043921592e+00 1.90 -2.059933741e+00 1.92 -2.053961572e+00 1.94 -2.030790447e+00 1.96 -1.995899608e+00 1.98 -1.951923231e+00 2.00 -1.901347149e+00 2.02 -1.846360524e+00 2.04 -1.787974006e+00 2.06 -1.727041241e+00 2.08 -1.664706896e+00 2.10 -1.602139919e+00 2.12 -1.540492496e+00 2.14 -1.480708018e+00 2.16 -1.423017256e+00 2.18 -1.367375536e+00 2.20 -1.313473883e+00 2.22 -1.261015311e+00 2.24 -1.209965383e+00 2.26 -1.160407426e+00 2.28 -1.112427537e+00 2.30 -1.066114007e+00 2.32 -1.021557166e+00 2.34 -9.788429298e-01 2.36 -9.382334177e-01 2.38 -9.003635642e-01 2.40 -8.650751492e-01 2.42 -8.319166061e-01 2.44 -8.004368450e-01 2.46 -7.701867443e-01 2.48 -7.407191674e-01 2.50 -7.115889950e-01 2.52 -6.823531578e-01 2.54 -6.525707106e-01 2.56 -6.218031340e-01 2.58 -5.897537155e-01 2.60 -5.565150440e-01 2.62 -5.222455578e-01 2.64 -4.870967758e-01 2.66 -4.512209034e-01 2.68 -4.147639508e-01 2.70 -3.779360490e-01 2.72 -3.407314253e-01 2.74 -3.041141095e-01 2.76 -2.651486437e-01 2.78 -2.301780859e-01 2.80 -1.985771129e-01 2.82 -1.600936295e-01 2.84 -1.148841818e-01 2.86 -6.505981848e-02 2.88 -1.946526085e-02 2.90 1.598005347e-02 2.92 4.100766861e-02 2.94 5.723442026e-02 2.96 6.655357329e-02 2.98 7.066712925e-02 3.00 7.109732041e-02 3.02 6.920054890e-02 3.04 6.560791760e-02 3.06 6.070119112e-02 3.08 5.486212426e-02 3.10 4.847247180e-02 3.12 4.191379456e-02 3.14 3.549294056e-02 3.16 2.932941657e-02 3.18 2.351383737e-02 3.20 1.813681773e-02 3.22 1.328897243e-02 3.24 9.060916236e-03 3.26 5.543263935e-03 3.28 2.826772469e-03 3.30 1.007529795e-03 3.32 1.629493869e-04 3.34 6.727005629e-07 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