# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2014--Bonny-G-Grigorev-P-Terentyev-D--W-H-He-2 # implementation = 2014--Bonny-G--W-H-He-2--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 2.426465290e+02 0.88 2.204078339e+02 0.90 2.002699036e+02 0.92 1.820245252e+02 0.94 1.656899920e+02 0.96 1.510385964e+02 0.98 1.376732148e+02 1.00 1.254698277e+02 1.02 1.143445142e+02 1.04 1.041077761e+02 1.06 9.457767212e+01 1.08 8.563203611e+01 1.10 7.723628342e+01 1.12 6.935327052e+01 1.14 6.194867500e+01 1.16 5.503178306e+01 1.18 4.857074716e+01 1.20 4.254174745e+01 1.22 3.692892201e+01 1.24 3.172854526e+01 1.26 2.696555935e+01 1.28 2.260230743e+01 1.30 1.859603271e+01 1.32 1.490642773e+01 1.34 1.150029258e+01 1.36 8.355105692e+00 1.38 5.458782228e+00 1.40 2.807137974e+00 1.42 3.923758205e-01 1.44 -1.797410663e+00 1.46 -3.774433494e+00 1.48 -5.552767486e+00 1.50 -7.150504753e+00 1.52 -8.593917768e+00 1.54 -9.899180657e+00 1.56 -1.107673697e+01 1.58 -1.213286124e+01 1.60 -1.305626162e+01 1.62 -1.381679221e+01 1.64 -1.441920716e+01 1.66 -1.490688714e+01 1.68 -1.530948037e+01 1.70 -1.564082505e+01 1.72 -1.591221449e+01 1.74 -1.613404304e+01 1.76 -1.631035028e+01 1.78 -1.644139623e+01 1.80 -1.652925328e+01 1.82 -1.657675358e+01 1.84 -1.658865686e+01 1.86 -1.656857330e+01 1.88 -1.651959187e+01 1.90 -1.644475169e+01 1.92 -1.634766800e+01 1.94 -1.623602412e+01 1.96 -1.611819745e+01 1.98 -1.599997876e+01 2.00 -1.588718857e+01 2.02 -1.577719681e+01 2.04 -1.565852219e+01 2.06 -1.553187302e+01 2.08 -1.539845937e+01 2.10 -1.525950188e+01 2.12 -1.511619670e+01 2.14 -1.496952909e+01 2.16 -1.481977525e+01 2.18 -1.466694497e+01 2.20 -1.451079832e+01 2.22 -1.435112760e+01 2.24 -1.418801357e+01 2.26 -1.402168669e+01 2.28 -1.385241833e+01 2.30 -1.368052673e+01 2.32 -1.350638383e+01 2.34 -1.333041616e+01 2.36 -1.315329333e+01 2.38 -1.297613295e+01 2.40 -1.279934356e+01 2.42 -1.262313361e+01 2.44 -1.244781498e+01 2.46 -1.227381412e+01 2.48 -1.210168172e+01 2.50 -1.193210174e+01 2.52 -1.176555792e+01 2.54 -1.160125425e+01 2.56 -1.143803326e+01 2.58 -1.127491339e+01 2.60 -1.111152402e+01 2.62 -1.094760427e+01 2.64 -1.078288174e+01 2.66 -1.061710151e+01 2.68 -1.045034471e+01 2.70 -1.028299949e+01 2.72 -1.011523131e+01 2.74 -9.948162290e+00 2.76 -9.779000970e+00 2.78 -9.614219487e+00 2.80 -9.453305747e+00 2.82 -9.286104118e+00 2.84 -9.112849918e+00 2.86 -8.935714340e+00 2.88 -8.763582704e+00 2.90 -8.602394577e+00 2.92 -8.452417173e+00 2.94 -8.312010149e+00 2.96 -8.179233583e+00 2.98 -8.052314786e+00 3.00 -7.929635918e+00 3.02 -7.809721895e+00 3.04 -7.691807196e+00 3.06 -7.575350562e+00 3.08 -7.459781737e+00 3.10 -7.344500122e+00 3.12 -7.228949744e+00 3.14 -7.112932135e+00 3.16 -6.996508353e+00 3.18 -6.879766781e+00 3.20 -6.762794122e+00 3.22 -6.645675282e+00 3.24 -6.528493230e+00 3.26 -6.411328863e+00 3.28 -6.294260715e+00 3.30 -6.177359103e+00 3.32 -6.060651496e+00 3.34 -5.944417865e+00 3.36 -5.829150389e+00 3.38 -5.714978271e+00 3.40 -5.601866984e+00 3.42 -5.489777603e+00 3.44 -5.378667140e+00 3.46 -5.268488248e+00 3.48 -5.159188807e+00 3.50 -5.050711559e+00 3.52 -4.943005877e+00 3.54 -4.836066352e+00 3.56 -4.729899411e+00 3.58 -4.624511589e+00 3.60 -4.519909530e+00 3.62 -4.416099952e+00 3.64 -4.313089741e+00 3.66 -4.210885849e+00 3.68 -4.109495367e+00 3.70 -4.008925579e+00 3.72 -3.909183828e+00 3.74 -3.810277611e+00 3.76 -3.712214713e+00 3.78 -3.615002893e+00 3.80 -3.518650198e+00 3.82 -3.423164852e+00 3.84 -3.328555338e+00 3.86 -3.234830174e+00 3.88 -3.141998128e+00 3.90 -3.050068421e+00 3.92 -2.959050398e+00 3.94 -2.868953507e+00 3.96 -2.779787470e+00 3.98 -2.691562520e+00 4.00 -2.604289373e+00 4.02 -2.517978393e+00 4.04 -2.432641885e+00 4.06 -2.348288358e+00 4.08 -2.264931020e+00 4.10 -2.182587953e+00 4.12 -2.101270847e+00 4.14 -2.020936679e+00 4.16 -1.941727531e+00 4.18 -1.863665424e+00 4.20 -1.786452738e+00 4.22 -1.710248529e+00 4.24 -1.635197397e+00 4.26 -1.561707727e+00 4.28 -1.490657708e+00 4.30 -1.419848614e+00 4.32 -1.345825652e+00 4.34 -1.270782379e+00 4.36 -1.202881933e+00 4.38 -1.145355554e+00 4.40 -1.091417713e+00 4.42 -1.034799199e+00 4.44 -9.727107919e-01 4.46 -9.068649462e-01 4.48 -8.364912888e-01 4.50 -7.615339238e-01 4.52 -6.828453640e-01 4.54 -6.009317440e-01 4.56 -5.168861503e-01 4.58 -4.355900509e-01 4.60 -3.602195279e-01 4.62 -2.924969051e-01 4.64 -2.331411681e-01 4.66 -1.822066165e-01 4.68 -1.393310388e-01 4.70 -1.039118773e-01 4.72 -7.522622156e-02 4.74 -5.250804620e-02 4.76 -3.499388690e-02 4.78 -2.194612797e-02 4.80 -1.266125789e-02 4.82 -6.468832234e-03 4.84 -2.725470252e-03 4.86 -8.069990715e-04 4.88 -1.008495611e-04 4.90 3.604592545e-10 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