# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2005--Erhart-P-Albe-K--Si-C-II # implementation = 2005--Erhart-P--Si-C-II--LAMMPS--ipr1 # composition = CSi2 # 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 2024-11-27 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 2.403275067e+03 0.68 2.158188314e+03 0.70 1.940714789e+03 0.72 1.751075701e+03 0.74 1.583659456e+03 0.76 1.434597167e+03 0.78 1.300386459e+03 0.80 1.179685128e+03 0.82 1.069923623e+03 0.84 9.717487068e+02 0.86 8.849524146e+02 0.88 8.088736518e+02 0.90 7.401741726e+02 0.92 6.772784036e+02 0.94 6.202899048e+02 0.96 5.682718992e+02 0.98 5.207238824e+02 1.00 4.762908647e+02 1.02 4.353691288e+02 1.04 3.987457371e+02 1.06 3.661897241e+02 1.08 3.371623520e+02 1.10 3.097955738e+02 1.12 2.839585507e+02 1.14 2.602069670e+02 1.16 2.387559922e+02 1.18 2.192921284e+02 1.20 2.012553329e+02 1.22 1.837710304e+02 1.24 1.668792929e+02 1.26 1.506336267e+02 1.28 1.350821329e+02 1.30 1.204268189e+02 1.32 1.074512288e+02 1.34 9.660831010e+01 1.36 8.811760071e+01 1.38 8.099534434e+01 1.40 7.414004413e+01 1.42 6.750453117e+01 1.44 6.118082653e+01 1.46 5.526793417e+01 1.48 4.986400206e+01 1.50 4.505320105e+01 1.52 4.088179608e+01 1.54 3.724587864e+01 1.56 3.389417084e+01 1.58 3.079690877e+01 1.60 2.793587910e+01 1.62 2.529414826e+01 1.64 2.285597255e+01 1.66 2.060671452e+01 1.68 1.853276538e+01 1.70 1.654233134e+01 1.72 1.449616617e+01 1.74 1.244550717e+01 1.76 1.044341231e+01 1.78 8.536754709e+00 1.80 6.769966405e+00 1.82 5.193664504e+00 1.84 3.869543426e+00 1.86 2.856220175e+00 1.88 2.125556554e+00 1.90 1.477219561e+00 1.92 8.869913947e-01 1.94 3.506611271e-01 1.96 -1.357012059e-01 1.98 -5.757626288e-01 2.00 -9.729441180e-01 2.02 -1.330436431e+00 2.04 -1.651214939e+00 2.06 -1.938053523e+00 2.08 -2.193537599e+00 2.10 -2.420076312e+00 2.12 -2.619913971e+00 2.14 -2.795140753e+00 2.16 -2.947702730e+00 2.18 -3.079411266e+00 2.20 -3.191951815e+00 2.22 -3.283851001e+00 2.24 -3.351535095e+00 2.26 -3.394034506e+00 2.28 -3.411172103e+00 2.30 -3.403556413e+00 2.32 -3.372545609e+00 2.34 -3.320179959e+00 2.36 -3.249081049e+00 2.38 -3.162317591e+00 2.40 -3.058626326e+00 2.42 -2.925882628e+00 2.44 -2.753429106e+00 2.46 -2.533097813e+00 2.48 -2.260520221e+00 2.50 -1.936706938e+00 2.52 -1.569980533e+00 2.54 -1.178225642e+00 2.56 -7.909024114e-01 2.58 -4.490554610e-01 2.60 -1.999377516e-01 2.62 -5.411050811e-02 2.64 -2.216493482e-04 2.66 0.000000000e+00 2.68 0.000000000e+00 2.70 0.000000000e+00 2.72 0.000000000e+00 2.74 0.000000000e+00 2.76 0.000000000e+00 2.78 0.000000000e+00 2.80 0.000000000e+00 2.82 0.000000000e+00 2.84 0.000000000e+00 2.86 0.000000000e+00 2.88 0.000000000e+00 2.90 0.000000000e+00 2.92 0.000000000e+00 2.94 0.000000000e+00 2.96 0.000000000e+00 2.98 0.000000000e+00 3.00 0.000000000e+00 3.02 0.000000000e+00 3.04 0.000000000e+00 3.06 0.000000000e+00 3.08 0.000000000e+00 3.10 0.000000000e+00 3.12 0.000000000e+00 3.14 0.000000000e+00 3.16 0.000000000e+00 3.18 0.000000000e+00 3.20 0.000000000e+00 3.22 0.000000000e+00 3.24 0.000000000e+00 3.26 0.000000000e+00 3.28 0.000000000e+00 3.30 0.000000000e+00 3.32 0.000000000e+00 3.34 0.000000000e+00 3.36 0.000000000e+00 3.38 0.000000000e+00 3.40 0.000000000e+00 3.42 0.000000000e+00 3.44 0.000000000e+00 3.46 0.000000000e+00 3.48 0.000000000e+00 3.50 0.000000000e+00 3.52 0.000000000e+00 3.54 0.000000000e+00 3.56 0.000000000e+00 3.58 0.000000000e+00 3.60 0.000000000e+00 3.62 0.000000000e+00 3.64 0.000000000e+00 3.66 0.000000000e+00 3.68 0.000000000e+00 3.70 0.000000000e+00 3.72 0.000000000e+00 3.74 0.000000000e+00 3.76 0.000000000e+00 3.78 0.000000000e+00 3.80 0.000000000e+00 3.82 0.000000000e+00 3.84 0.000000000e+00 3.86 0.000000000e+00 3.88 0.000000000e+00 3.90 0.000000000e+00 3.92 0.000000000e+00 3.94 0.000000000e+00 3.96 0.000000000e+00 3.98 0.000000000e+00 4.00 0.000000000e+00 4.02 0.000000000e+00 4.04 0.000000000e+00 4.06 0.000000000e+00 4.08 0.000000000e+00 4.10 0.000000000e+00 4.12 0.000000000e+00 4.14 0.000000000e+00 4.16 0.000000000e+00 4.18 0.000000000e+00 4.20 0.000000000e+00 4.22 0.000000000e+00 4.24 0.000000000e+00 4.26 0.000000000e+00 4.28 0.000000000e+00 4.30 0.000000000e+00 4.32 0.000000000e+00 4.34 0.000000000e+00 4.36 0.000000000e+00 4.38 0.000000000e+00 4.40 0.000000000e+00 4.42 0.000000000e+00 4.44 0.000000000e+00 4.46 0.000000000e+00 4.48 0.000000000e+00 4.50 0.000000000e+00 4.52 0.000000000e+00 4.54 0.000000000e+00 4.56 0.000000000e+00 4.58 0.000000000e+00 4.60 0.000000000e+00 4.62 0.000000000e+00 4.64 0.000000000e+00 4.66 0.000000000e+00 4.68 0.000000000e+00 4.70 0.000000000e+00 4.72 0.000000000e+00 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