# 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 = HW2 # 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 2.649207048e+02 0.88 2.447165914e+02 0.90 2.263595834e+02 0.92 2.095606247e+02 0.94 1.944210250e+02 0.96 1.807012591e+02 0.98 1.678295330e+02 1.00 1.556688448e+02 1.02 1.443989776e+02 1.04 1.342948236e+02 1.06 1.248617828e+02 1.08 1.159429201e+02 1.10 1.075855373e+02 1.12 9.977441980e+01 1.14 9.246210167e+01 1.16 8.562450140e+01 1.18 7.915056477e+01 1.20 7.302066476e+01 1.22 6.726075999e+01 1.24 6.189310986e+01 1.26 5.697680854e+01 1.28 5.244601313e+01 1.30 4.824821287e+01 1.32 4.442069630e+01 1.34 4.095192581e+01 1.36 3.773132053e+01 1.38 3.469783456e+01 1.40 3.183751752e+01 1.42 2.913818635e+01 1.44 2.657999323e+01 1.46 2.415983456e+01 1.48 2.187712115e+01 1.50 1.971544827e+01 1.52 1.764407145e+01 1.54 1.565879509e+01 1.56 1.376563593e+01 1.58 1.197034767e+01 1.60 1.029798456e+01 1.62 8.823209603e+00 1.64 7.551256271e+00 1.66 6.407046649e+00 1.68 5.343673812e+00 1.70 4.346103640e+00 1.72 3.404479576e+00 1.74 2.510698320e+00 1.76 1.683777374e+00 1.78 9.346125206e-01 1.80 2.627948555e-01 1.82 -3.335569119e-01 1.84 -8.611060873e-01 1.86 -1.327607212e+00 1.88 -1.740658129e+00 1.90 -2.107898834e+00 1.92 -2.434695587e+00 1.94 -2.726578863e+00 1.96 -2.988347741e+00 1.98 -3.218743527e+00 2.00 -3.418233976e+00 2.02 -3.589374670e+00 2.04 -3.733685522e+00 2.06 -3.852681085e+00 2.08 -3.948472850e+00 2.10 -4.023289994e+00 2.12 -4.084198326e+00 2.14 -4.141192270e+00 2.16 -4.197708830e+00 2.18 -4.255867026e+00 2.20 -4.315928366e+00 2.22 -4.377518884e+00 2.24 -4.438889614e+00 2.26 -4.489160625e+00 2.28 -4.514664524e+00 2.30 -4.508231323e+00 2.32 -4.480487855e+00 2.34 -4.445031934e+00 2.36 -4.410883113e+00 2.38 -4.380157723e+00 2.40 -4.353072687e+00 2.42 -4.329282889e+00 2.44 -4.308443858e+00 2.46 -4.290133327e+00 2.48 -4.272886906e+00 2.50 -4.254631134e+00 2.52 -4.234045258e+00 2.54 -4.210072911e+00 2.56 -4.181698982e+00 2.58 -4.148607909e+00 2.60 -4.111104129e+00 2.62 -4.068935945e+00 2.64 -4.021753580e+00 2.66 -3.969179517e+00 2.68 -3.910814846e+00 2.70 -3.846371848e+00 2.72 -3.776113795e+00 2.74 -3.701508317e+00 2.76 -3.623664138e+00 2.78 -3.542994555e+00 2.80 -3.459873619e+00 2.82 -3.374666562e+00 2.84 -3.287728689e+00 2.86 -3.199404245e+00 2.88 -3.110025279e+00 2.90 -3.020048909e+00 2.92 -2.930371638e+00 2.94 -2.841966835e+00 2.96 -2.755790376e+00 2.98 -2.672779040e+00 3.00 -2.593848312e+00 3.02 -2.519543898e+00 3.04 -2.449450527e+00 3.06 -2.383010190e+00 3.08 -2.319586156e+00 3.10 -2.258483495e+00 3.12 -2.199007465e+00 3.14 -2.140613148e+00 3.16 -2.083130704e+00 3.18 -2.026448462e+00 3.20 -1.970455145e+00 3.22 -1.915039870e+00 3.24 -1.860092129e+00 3.26 -1.805501830e+00 3.28 -1.751158960e+00 3.30 -1.696943270e+00 3.32 -1.642772223e+00 3.34 -1.589299767e+00 3.36 -1.537529968e+00 3.38 -1.487624127e+00 3.40 -1.439416502e+00 3.42 -1.392740427e+00 3.44 -1.347429771e+00 3.46 -1.303318749e+00 3.48 -1.260242072e+00 3.50 -1.218035061e+00 3.52 -1.176533391e+00 3.54 -1.135573195e+00 3.56 -1.094991466e+00 3.58 -1.054625609e+00 3.60 -1.014313914e+00 3.62 -9.738933873e-01 3.64 -9.332618822e-01 3.66 -8.924390383e-01 3.68 -8.514711521e-01 3.70 -8.105024460e-01 3.72 -7.693342349e-01 3.74 -7.281773113e-01 3.76 -6.873404028e-01 3.78 -6.475050992e-01 3.80 -6.059832198e-01 3.82 -5.618075829e-01 3.84 -5.227792970e-01 3.86 -4.900435390e-01 3.88 -4.560909955e-01 3.90 -4.172809821e-01 3.92 -3.745156373e-01 3.94 -3.273103944e-01 3.96 -2.764260925e-01 3.98 -2.223487176e-01 4.00 -1.684507920e-01 4.02 -1.188758992e-01 4.04 -7.553614644e-02 4.06 -3.897380874e-02 4.08 -8.955185614e-03 4.10 1.509218706e-02 4.12 3.383711539e-02 4.14 4.797384818e-02 4.16 5.816536963e-02 4.18 6.502553386e-02 4.20 6.912377349e-02 4.22 7.099891592e-02 4.24 7.117365245e-02 4.26 7.015511157e-02 4.28 6.821430378e-02 4.30 6.548681424e-02 4.32 6.210761364e-02 4.34 5.821167270e-02 4.36 5.393396212e-02 4.38 4.940945260e-02 4.40 4.477311485e-02 4.42 4.015608001e-02 4.44 3.563362274e-02 4.46 3.123882036e-02 4.48 2.700371004e-02 4.50 2.296032894e-02 4.52 1.914071422e-02 4.54 1.557690304e-02 4.56 1.230093256e-02 4.58 9.344839943e-03 4.60 6.740662352e-03 4.62 4.520436946e-03 4.64 2.716400673e-03 4.66 1.363320906e-03 4.68 4.976621572e-04 4.70 1.026332585e-04 4.72 2.981883116e-06 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