# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2015--Broqvist-P-Kullgren-J-Wolf-M-J-et-al--Ce-O # implementation = 2015--Broqvist-P--Ce-O--LAMMPS--ipr2 # composition = Ce2O # 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 nan 1.18 nan 1.20 nan 1.22 nan 1.24 nan 1.26 nan 1.28 nan 1.30 nan 1.32 nan 1.34 nan 1.36 nan 1.38 nan 1.40 nan 1.42 nan 1.44 nan 1.46 nan 1.48 nan 1.50 nan 1.52 nan 1.54 nan 1.56 nan 1.58 nan 1.60 nan 1.62 nan 1.64 nan 1.66 nan 1.68 nan 1.70 nan 1.72 nan 1.74 nan 1.76 nan 1.78 nan 1.80 nan 1.82 nan 1.84 nan 1.86 6.728799247e+02 1.88 6.160618474e+02 1.90 5.634577130e+02 1.92 5.145688286e+02 1.94 4.687421446e+02 1.96 4.256630800e+02 1.98 3.846651165e+02 2.00 3.452382792e+02 2.02 3.070292349e+02 2.04 2.699610885e+02 2.06 2.340990843e+02 2.08 1.996139418e+02 2.10 1.667012147e+02 2.12 1.357646682e+02 2.14 1.070800165e+02 2.16 8.080580810e+01 2.18 5.697789705e+01 2.20 3.552332506e+01 2.22 1.629998700e+01 2.24 -8.819805361e-01 2.26 -1.623060512e+01 2.28 -2.995362318e+01 2.30 -4.224548407e+01 2.32 -5.328025795e+01 2.34 -6.320918933e+01 2.36 -7.216174966e+01 2.38 -8.024745586e+01 2.40 -8.755786873e+01 2.42 -9.416913319e+01 2.44 -1.001448142e+02 2.46 -1.055382379e+02 2.48 -1.103941207e+02 2.50 -1.147493304e+02 2.52 -1.186505829e+02 2.54 -1.222534057e+02 2.56 -1.246719237e+02 2.58 -1.255491712e+02 2.60 -1.262440886e+02 2.62 -1.267477675e+02 2.64 -1.270950361e+02 2.66 -1.273242045e+02 2.68 -1.274707162e+02 2.70 -1.275663508e+02 2.72 -1.276386414e+02 2.74 -1.277099446e+02 2.76 -1.277958602e+02 2.78 -1.279029538e+02 2.80 -1.280258988e+02 2.82 -1.281454514e+02 2.84 -1.282297412e+02 2.86 -1.282394817e+02 2.88 -1.281341899e+02 2.90 -1.278768116e+02 2.92 -1.274382080e+02 2.94 -1.268113685e+02 2.96 -1.260253930e+02 2.98 -1.251328355e+02 3.00 -1.241941248e+02 3.02 -1.232645885e+02 3.04 -1.223801750e+02 3.06 -1.215357029e+02 3.08 -1.206532663e+02 3.10 -1.195486923e+02 3.12 -1.179909507e+02 3.14 -1.157816221e+02 3.16 -1.129085290e+02 3.18 -1.095552098e+02 3.20 -1.059696681e+02 3.22 -1.023443998e+02 3.24 -9.878492954e+01 3.26 -9.533340860e+01 3.28 -9.199899022e+01 3.30 -8.877789163e+01 3.32 -8.566346710e+01 3.34 -8.265005947e+01 3.36 -7.973395502e+01 3.38 -7.691319663e+01 3.40 -7.418711320e+01 3.42 -7.155586108e+01 3.44 -6.902004218e+01 3.46 -6.658041440e+01 3.48 -6.423768312e+01 3.50 -6.199235644e+01 3.52 -5.984464820e+01 3.54 -5.779441595e+01 3.56 -5.584113404e+01 3.58 -5.398393254e+01 3.60 -5.222162844e+01 3.62 -5.055273403e+01 3.64 -4.897547135e+01 3.66 -4.748779196e+01 3.68 -4.608740065e+01 3.70 -4.477178141e+01 3.72 -4.353822497e+01 3.74 -4.238385685e+01 3.76 -4.130566547e+01 3.78 -4.030052962e+01 3.80 -3.936524519e+01 3.82 -3.849847746e+01 3.84 -3.769206266e+01 3.86 -3.694607129e+01 3.88 -3.625708261e+01 3.90 -3.562173730e+01 3.92 -3.503676166e+01 3.94 -3.449898403e+01 3.96 -3.400534430e+01 3.98 -3.356084732e+01 4.00 -3.319358954e+01 4.02 -3.285512886e+01 4.04 -3.254372344e+01 4.06 -3.225763901e+01 4.08 -3.199515998e+01 4.10 -3.175459971e+01 4.12 -3.153430972e+01 4.14 -3.133268785e+01 4.16 -3.114818529e+01 4.18 -3.097931252e+01 4.20 -3.082464406e+01 4.22 -3.068282213e+01 4.24 -3.055255923e+01 4.26 -3.043263970e+01 4.28 -3.032192019e+01 4.30 -3.021932942e+01 4.32 -3.012386693e+01 4.34 -2.999809884e+01 4.36 -2.994254199e+01 4.38 -2.988708232e+01 4.40 -2.983159823e+01 4.42 -2.977597019e+01 4.44 -2.972008102e+01 4.46 -2.966381617e+01 4.48 -2.960706398e+01 4.50 -2.954971594e+01 4.52 -2.949166697e+01 4.54 -2.943281565e+01 4.56 -2.937306447e+01 4.58 -2.931232010e+01 4.60 -2.925049357e+01 4.62 -2.918750054e+01 4.64 -2.912326148e+01 4.66 -2.905770191e+01 4.68 -2.899075256e+01 4.70 -2.892234956e+01 4.72 -2.885243464e+01 4.74 -2.878095525e+01 4.76 -2.870786471e+01 4.78 -2.863312239e+01 4.80 -2.855669372e+01 4.82 -2.847855041e+01 4.84 -2.839867044e+01 4.86 -2.831703818e+01 4.88 -2.823364441e+01 4.90 -2.814848636e+01 4.92 -2.806156775e+01 4.94 -2.797289876e+01 4.96 -2.788249602e+01 4.98 -2.779038257e+01 5.00 -2.769658782e+01 5.02 -2.760114757e+01 5.04 -2.750410490e+01 5.06 -2.740551105e+01 5.08 -2.730542536e+01 5.10 -2.720391516e+01 5.12 -2.710105557e+01 5.14 -2.699692933e+01 5.16 -2.689162662e+01 5.18 -2.678524483e+01 5.20 -2.667788836e+01 5.22 -2.656966839e+01 5.24 -2.646070240e+01 5.26 -2.635111004e+01 5.28 -2.624100785e+01 5.30 -2.613050856e+01 5.32 -2.601972108e+01 5.34 -2.590875038e+01 5.36 -2.579769753e+01 5.38 -2.568665965e+01 5.40 -2.557572989e+01 5.42 -2.546499748e+01 5.44 -2.535454771e+01 5.46 -2.524446195e+01 5.48 -2.513481771e+01 5.50 -2.502568863e+01 5.52 -2.491714456e+01 5.54 -2.480925162e+01 5.56 -2.470207220e+01 5.58 -2.459566506e+01 5.60 -2.449008537e+01 5.62 -2.438538480e+01 5.64 -2.428161153e+01 5.66 -2.417881037e+01 5.68 -2.407702280e+01 5.70 -2.397628706e+01 5.72 -2.387663817e+01 5.74 -2.377810806e+01 5.76 -2.368072558e+01 5.78 -2.358451660e+01 5.80 -2.348950408e+01 5.82 -2.339570808e+01 5.84 -2.330314590e+01 5.86 -2.321183207e+01 5.88 -2.312177844e+01 5.90 -2.303299423e+01 5.92 -2.294548607e+01 5.94 -2.285925808e+01 5.96 -2.277431188e+01 5.98 -2.269064663e+01 6.00 -2.260825910e+01