# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2015--Kim-K-H-Jeon-J-B-Lee-B-J--Mg-Ca # implementation = 2015--Kim-K-H--Mg-Ca--LAMMPS--ipr1 # composition = Ca2Mg # 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 nan 0.88 nan 0.90 nan 0.92 nan 0.94 nan 0.96 nan 0.98 nan 1.00 nan 1.02 nan 1.04 nan 1.06 nan 1.08 nan 1.10 nan 1.12 nan 1.14 nan 1.16 1.297785930e+02 1.18 1.242301343e+02 1.20 1.188964898e+02 1.22 1.137699978e+02 1.24 1.088432453e+02 1.26 1.041090609e+02 1.28 9.956050820e+01 1.30 9.519087895e+01 1.32 9.099368654e+01 1.34 8.696265964e+01 1.36 8.309173592e+01 1.38 7.937505590e+01 1.40 7.580695695e+01 1.42 7.238196747e+01 1.44 6.909480114e+01 1.46 6.594035135e+01 1.48 6.291368572e+01 1.50 6.001004083e+01 1.52 5.722481698e+01 1.54 5.455357317e+01 1.56 5.199202214e+01 1.58 4.953602559e+01 1.60 4.718158951e+01 1.62 4.492485959e+01 1.64 4.276211683e+01 1.66 4.068977316e+01 1.68 3.870436734e+01 1.70 3.680256078e+01 1.72 3.498113364e+01 1.74 3.323698094e+01 1.76 3.156710882e+01 1.78 2.996863088e+01 1.80 2.843876468e+01 1.82 2.697482826e+01 1.84 2.557423683e+01 1.86 2.423449953e+01 1.88 2.295321626e+01 1.90 2.172807469e+01 1.92 2.055684723e+01 1.94 1.943738820e+01 1.96 1.836763105e+01 1.98 1.734558566e+01 2.00 1.636933569e+01 2.02 1.543703611e+01 2.04 1.454691067e+01 2.06 1.369724959e+01 2.08 1.288640720e+01 2.10 1.211279976e+01 2.12 1.137490324e+01 2.14 1.067125126e+01 2.16 1.000043308e+01 2.18 9.361091600e+00 2.20 8.751921493e+00 2.22 8.171667352e+00 2.24 7.619121922e+00 2.26 7.093124373e+00 2.28 6.592558649e+00 2.30 6.116351851e+00 2.32 5.663472689e+00 2.34 5.232929976e+00 2.36 4.823771176e+00 2.38 4.435081005e+00 2.40 4.065980064e+00 2.42 3.715623538e+00 2.44 3.383199927e+00 2.46 3.067929816e+00 2.48 2.769064705e+00 2.50 2.485885854e+00 2.52 2.217703193e+00 2.54 1.963854249e+00 2.56 1.723703122e+00 2.58 1.496639495e+00 2.60 1.282077669e+00 2.62 1.079455650e+00 2.64 8.882342465e-01 2.66 7.078962159e-01 2.68 5.379454329e-01 2.70 3.779060845e-01 2.72 2.273219043e-01 2.74 8.575542164e-02 2.76 -4.721275477e-02 2.78 -1.719846281e-01 2.80 -2.889454861e-01 2.82 -3.984645394e-01 2.84 -5.008955475e-01 2.86 -5.965774145e-01 2.88 -6.858347657e-01 2.90 -7.689785065e-01 2.92 -8.463063532e-01 2.94 -9.181033537e-01 2.96 -9.846423822e-01 2.98 -1.046184618e+00 3.00 -1.102980008e+00 3.02 -1.155267712e+00 3.04 -1.203276525e+00 3.06 -1.247225297e+00 3.08 -1.287323323e+00 3.10 -1.323770731e+00 3.12 -1.356758844e+00 3.14 -1.386470535e+00 3.16 -1.413080572e+00 3.18 -1.436755939e+00 3.20 -1.457656157e+00 3.22 -1.475933584e+00 3.24 -1.491733708e+00 3.26 -1.505195429e+00 3.28 -1.516451325e+00 3.30 -1.525627917e+00 3.32 -1.532845915e+00 3.34 -1.538220461e+00 3.36 -1.541861358e+00 3.38 -1.543873289e+00 3.40 -1.544356039e+00 3.42 -1.543404692e+00 3.44 -1.541109832e+00 3.46 -1.537557730e+00 3.48 -1.532830531e+00 3.50 -1.527006421e+00 3.52 -1.520159802e+00 3.54 -1.512361452e+00 3.56 -1.503678677e+00 3.58 -1.494175461e+00 3.60 -1.483912612e+00 3.62 -1.472947895e+00 3.64 -1.461336168e+00 3.66 -1.449129503e+00 3.68 -1.436377312e+00 3.70 -1.423126465e+00 3.72 -1.409421393e+00 3.74 -1.395304206e+00 3.76 -1.380814789e+00 3.78 -1.365990904e+00 3.80 -1.350868282e+00 3.82 -1.335480715e+00 3.84 -1.319860146e+00 3.86 -1.304036748e+00 3.88 -1.288039004e+00 3.90 -1.271893790e+00 3.92 -1.255626439e+00 3.94 -1.239260821e+00 3.96 -1.222819403e+00 3.98 -1.206323318e+00 4.00 -1.189792424e+00 4.02 -1.173245367e+00 4.04 -1.156699635e+00 4.06 -1.140171611e+00 4.08 -1.123676629e+00 4.10 -1.107229022e+00 4.12 -1.090842168e+00 4.14 -1.074528538e+00 4.16 -1.058299739e+00 4.18 -1.042166555e+00 4.20 -1.026138987e+00 4.22 -1.010226292e+00 4.24 -9.944375554e-01 4.26 -9.787946387e-01 4.28 -9.633273609e-01 4.30 -9.479615550e-01 4.32 -9.327364639e-01 4.34 -9.176681101e-01 4.36 -9.027614742e-01 4.38 -8.880210423e-01 4.40 -8.734508315e-01 4.42 -8.590544140e-01 4.44 -8.448349403e-01 4.46 -8.307951608e-01 4.48 -8.169374472e-01 4.50 -8.032638126e-01 4.52 -7.897759304e-01 4.54 -7.764751526e-01 4.56 -7.633625275e-01 4.58 -7.504388160e-01 4.60 -7.377045080e-01 4.62 -7.251598371e-01 4.64 -7.128047953e-01 4.66 -7.006391474e-01 4.68 -6.886624433e-01 4.70 -6.768740318e-01 4.72 -6.652730719e-01 4.74 -6.538585451e-01 4.76 -6.426292664e-01 4.78 -6.315838952e-01 4.80 -6.207209455e-01 4.82 -6.100387959e-01 4.84 -5.995356997e-01 4.86 -5.892097937e-01 4.88 -5.790591073e-01 4.90 -5.690815717e-01 4.92 -5.592750278e-01 4.94 -5.496372349e-01 4.96 -5.401658784e-01 4.98 -5.308585781e-01 5.00 -5.217128952e-01 5.02 -5.127263404e-01 5.04 -5.038963807e-01 5.06 -4.952204469e-01 5.08 -4.866959404e-01 5.10 -4.783202399e-01 5.12 -4.700907083e-01 5.14 -4.620046989e-01 5.16 -4.540595621e-01 5.18 -4.462526510e-01 5.20 -4.385813278e-01 5.22 -4.310429692e-01 5.24 -4.236349721e-01 5.26 -4.163547586e-01 5.28 -4.091997814e-01 5.30 -4.021675281e-01 5.32 -3.952555257e-01 5.34 -3.884613449e-01 5.36 -3.817826036e-01 5.38 -3.752169706e-01 5.40 -3.687621682e-01 5.42 -3.624159752e-01 5.44 -3.561762290e-01 5.46 -3.500408277e-01 5.48 -3.440077311e-01 5.50 -3.380749620e-01 5.52 -3.322406070e-01 5.54 -3.265028163e-01 5.56 -3.208598040e-01 5.58 -3.153098472e-01 5.60 -3.098512852e-01 5.62 -3.044825186e-01 5.64 -2.992020072e-01 5.66 -2.940082687e-01 5.68 -2.888998761e-01 5.70 -2.838754559e-01 5.72 -2.789336853e-01 5.74 -2.740732896e-01 5.76 -2.692930396e-01 5.78 -2.645917483e-01 5.80 -2.599682685e-01 5.82 -2.554214894e-01 5.84 -2.509503342e-01 5.86 -2.465537566e-01 5.88 -2.422307383e-01 5.90 -2.379802861e-01 5.92 -2.338014296e-01 5.94 -2.296932181e-01 5.96 -2.256547189e-01 5.98 -2.216837620e-01 6.00 -2.166385915e-01