# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2005--Erhart-P-Albe-K--Si-C-I # implementation = 2005--Erhart-P--Si-C-I--LAMMPS--ipr1 # composition = C2Si # 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 1.562050435e+03 0.66 1.396210028e+03 0.68 1.249214117e+03 0.70 1.119651573e+03 0.72 1.004962031e+03 0.74 9.037789039e+02 0.76 8.133350881e+02 0.78 7.322978379e+02 0.80 6.598607482e+02 0.82 5.961711840e+02 0.84 5.400655806e+02 0.86 4.901661888e+02 0.88 4.458467598e+02 0.90 4.055744800e+02 0.92 3.689833822e+02 0.94 3.356503314e+02 0.96 3.049762121e+02 0.98 2.764698426e+02 1.00 2.504306510e+02 1.02 2.272476835e+02 1.04 2.072115989e+02 1.06 1.897117800e+02 1.08 1.739831110e+02 1.10 1.596642232e+02 1.12 1.465574322e+02 1.14 1.345385859e+02 1.16 1.232757477e+02 1.18 1.123504046e+02 1.20 1.017926411e+02 1.22 9.171165857e+01 1.24 8.215609876e+01 1.26 7.313685110e+01 1.28 6.470633322e+01 1.30 5.704064101e+01 1.32 5.051880317e+01 1.34 4.513223084e+01 1.36 4.084790556e+01 1.38 3.720618570e+01 1.40 3.385360376e+01 1.42 3.076792999e+01 1.44 2.792864484e+01 1.46 2.531680531e+01 1.48 2.291492197e+01 1.50 2.070684587e+01 1.52 1.867766430e+01 1.54 1.681360492e+01 1.56 1.510194750e+01 1.58 1.353094257e+01 1.60 1.208973651e+01 1.62 1.075255410e+01 1.64 9.491536257e+00 1.66 8.257215761e+00 1.68 7.003655377e+00 1.70 5.744848062e+00 1.72 4.482782939e+00 1.74 3.206419446e+00 1.76 1.896407976e+00 1.78 5.356874680e-01 1.80 -8.750930861e-01 1.82 -2.291270015e+00 1.84 -3.586108283e+00 1.86 -4.301926860e+00 1.88 -4.467871115e+00 1.90 -4.604047421e+00 1.92 -4.717068186e+00 1.94 -4.808902801e+00 1.96 -4.881378582e+00 1.98 -4.936190365e+00 2.00 -4.974909468e+00 2.02 -4.998992073e+00 2.04 -5.009787050e+00 2.06 -5.008543273e+00 2.08 -4.996416454e+00 2.10 -4.974475527e+00 2.12 -4.943708609e+00 2.14 -4.905028572e+00 2.16 -4.859278241e+00 2.18 -4.807235254e+00 2.20 -4.749616595e+00 2.22 -4.669008425e+00 2.24 -4.548096465e+00 2.26 -4.388095721e+00 2.28 -4.190804342e+00 2.30 -3.958667857e+00 2.32 -3.694826012e+00 2.34 -3.403139787e+00 2.36 -3.088197473e+00 2.38 -2.755300186e+00 2.40 -2.410429346e+00 2.42 -2.060201619e+00 2.44 -1.711820640e+00 2.46 -1.373038188e+00 2.48 -1.052135918e+00 2.50 -7.579214237e-01 2.52 -4.996809409e-01 2.54 -2.869297293e-01 2.56 -1.286841608e-01 2.58 -3.200707082e-02 2.60 0.000000000e+00 2.62 0.000000000e+00 2.64 0.000000000e+00 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