# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2023--Mason-D-R-Nguyen-Manh-D-Lindblad-V-W-et-al--W-H # implementation = 2023--Mason-D-R--W-H--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 2023-09-27 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 1.877089179e+03 0.82 1.667452970e+03 0.84 1.483131573e+03 0.86 1.320684932e+03 0.88 1.177220299e+03 0.90 1.050268090e+03 0.92 9.377949090e+02 0.94 8.380154081e+02 0.96 7.494817993e+02 0.98 6.710001580e+02 1.00 6.013952407e+02 1.02 5.395755119e+02 1.04 4.844572541e+02 1.06 4.349698938e+02 1.08 3.902416186e+02 1.10 3.498037053e+02 1.12 3.133232901e+02 1.14 2.802855417e+02 1.16 2.502537313e+02 1.18 2.229499373e+02 1.20 1.985480031e+02 1.22 1.769303790e+02 1.24 1.577850257e+02 1.26 1.408118662e+02 1.28 1.257487132e+02 1.30 1.123613420e+02 1.32 1.004205219e+02 1.34 8.972133151e+01 1.36 8.008916818e+01 1.38 7.137699818e+01 1.40 6.349202438e+01 1.42 5.637795305e+01 1.44 4.998797031e+01 1.46 4.424723046e+01 1.48 3.907704410e+01 1.50 3.440568565e+01 1.52 3.017065667e+01 1.54 2.632182263e+01 1.56 2.282589127e+01 1.58 1.965225219e+01 1.60 1.677250584e+01 1.62 1.417392847e+01 1.64 1.185189429e+01 1.66 9.791449704e+00 1.68 7.972366185e+00 1.70 6.371635614e+00 1.72 4.968406322e+00 1.74 3.740155432e+00 1.76 2.663956557e+00 1.78 1.715943697e+00 1.80 8.722187136e-01 1.82 1.109084719e-01 1.84 -5.870982691e-01 1.86 -1.235817054e+00 1.88 -1.840604260e+00 1.90 -2.396230045e+00 1.92 -2.893650341e+00 1.94 -3.332844659e+00 1.96 -3.718462437e+00 1.98 -4.056917812e+00 2.00 -4.353569033e+00 2.02 -4.612716051e+00 2.04 -4.837643130e+00 2.06 -5.030847880e+00 2.08 -5.194843445e+00 2.10 -5.332689408e+00 2.12 -5.447171573e+00 2.14 -5.538916862e+00 2.16 -5.606562325e+00 2.18 -5.649747970e+00 2.20 -5.669231416e+00 2.22 -5.666794977e+00 2.24 -5.645018591e+00 2.26 -5.605241931e+00 2.28 -5.538101396e+00 2.30 -5.438578454e+00 2.32 -5.312594931e+00 2.34 -5.170884601e+00 2.36 -5.025320508e+00 2.38 -4.886283857e+00 2.40 -4.760905612e+00 2.42 -4.651512459e+00 2.44 -4.556320482e+00 2.46 -4.470620913e+00 2.48 -4.391860843e+00 2.50 -4.320941253e+00 2.52 -4.257274082e+00 2.54 -4.198596003e+00 2.56 -4.143662454e+00 2.58 -4.093050062e+00 2.60 -4.047015125e+00 2.62 -4.005334303e+00 2.64 -3.967221155e+00 2.66 -3.931227046e+00 2.68 -3.895123928e+00 2.70 -3.856528265e+00 2.72 -3.815663629e+00 2.74 -3.773576827e+00 2.76 -3.730737257e+00 2.78 -3.687317553e+00 2.80 -3.643427842e+00 2.82 -3.599109085e+00 2.84 -3.554316495e+00 2.86 -3.508905322e+00 2.88 -3.462888130e+00 2.90 -3.416426260e+00 2.92 -3.369617878e+00 2.94 -3.322514889e+00 2.96 -3.275151025e+00 2.98 -3.227540829e+00 3.00 -3.179677066e+00 3.02 -3.131530416e+00 3.04 -3.083042990e+00 3.06 -3.034130817e+00 3.08 -2.984708494e+00 3.10 -2.934782562e+00 3.12 -2.884376147e+00 3.14 -2.833507058e+00 3.16 -2.782186855e+00 3.18 -2.730423222e+00 3.20 -2.678219679e+00 3.22 -2.625575803e+00 3.24 -2.572489277e+00 3.26 -2.518954568e+00 3.28 -2.464965337e+00 3.30 -2.410514514e+00 3.32 -2.355594744e+00 3.34 -2.300198263e+00 3.36 -2.244315440e+00 3.38 -2.187940115e+00 3.40 -2.131066198e+00 3.42 -2.073688731e+00 3.44 -2.015807227e+00 3.46 -1.957424721e+00 3.48 -1.898547684e+00 3.50 -1.839188828e+00 3.52 -1.779367331e+00 3.54 -1.719108374e+00 3.56 -1.658447089e+00 3.58 -1.597424922e+00 3.60 -1.536097020e+00 3.62 -1.474527447e+00 3.64 -1.412791435e+00 3.66 -1.350980426e+00 3.68 -1.289200135e+00 3.70 -1.227569134e+00 3.72 -1.166228994e+00 3.74 -1.105334595e+00 3.76 -1.045064530e+00 3.78 -9.856223889e-01 3.80 -9.272206385e-01 3.82 -8.698331005e-01 3.84 -8.144339196e-01 3.86 -7.680908897e-01 3.88 -7.104251584e-01 3.90 -6.371548832e-01 3.92 -5.698846477e-01 3.94 -5.192391495e-01 3.96 -4.848268391e-01 3.98 -4.629346906e-01 4.00 -4.495433490e-01 4.02 -4.409318372e-01 4.04 -4.336837315e-01 4.06 -4.264401661e-01 4.08 -4.190254703e-01 4.10 -4.112469679e-01 4.12 -4.029462057e-01 4.14 -3.939962822e-01 4.16 -3.843013006e-01 4.18 -3.737934537e-01 4.20 -3.624315871e-01 4.22 -3.501994991e-01 4.24 -3.371036717e-01 4.26 -3.231712503e-01 4.28 -3.084489890e-01 4.30 -2.930006201e-01 4.32 -2.769054397e-01 4.34 -2.602562047e-01 4.36 -2.431578108e-01 4.38 -2.257243404e-01 4.40 -2.080798549e-01 4.42 -1.903509031e-01 4.44 -1.725986009e-01 4.46 -1.553290349e-01 4.48 -1.387935149e-01 4.50 -1.210737438e-01 4.52 -1.025446697e-01 4.54 -8.533212654e-02 4.56 -7.029424934e-02 4.58 -5.744268332e-02 4.60 -4.652279464e-02 4.62 -3.724528679e-02 4.64 -2.933501959e-02 4.66 -2.252335801e-02 4.68 -1.667765359e-02 4.70 -1.179801092e-02 4.72 -7.867642668e-03 4.74 -4.845623387e-03 4.76 -2.664999575e-03 4.78 -1.230890516e-03 4.80 -4.186118791e-04 4.82 -7.177593946e-05 4.84 -4.123069928e-07 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