# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2010--Kim-H-K-Jung-W-S-Lee-B-J--Nb-C # implementation = 2010--Kim-H-K--Nb-C--LAMMPS--ipr1 # composition = CNb2 # 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 4.079434082e+02 0.88 3.845784635e+02 0.90 3.623670203e+02 0.92 3.412616936e+02 0.94 3.212163205e+02 0.96 3.021859996e+02 0.98 2.841271213e+02 1.00 2.669973883e+02 1.02 2.507558287e+02 1.04 2.353628025e+02 1.06 2.207800017e+02 1.08 2.069704443e+02 1.10 1.938984650e+02 1.12 1.815297003e+02 1.14 1.698310712e+02 1.16 1.587707617e+02 1.18 1.483181957e+02 1.20 1.384440107e+02 1.22 1.291200309e+02 1.24 1.203192371e+02 1.26 1.120157372e+02 1.28 1.041847343e+02 1.30 9.680249507e+01 1.32 8.984631710e+01 1.34 8.329449616e+01 1.36 7.712629339e+01 1.38 7.132190245e+01 1.40 6.586241689e+01 1.42 6.072979776e+01 1.44 5.590684167e+01 1.46 5.137714927e+01 1.48 4.712509431e+01 1.50 4.313579333e+01 1.52 3.939507595e+01 1.54 3.588945591e+01 1.56 3.260610289e+01 1.58 2.953281498e+01 1.60 2.665799208e+01 1.62 2.397061000e+01 1.64 2.146019538e+01 1.66 1.911680152e+01 1.68 1.693098487e+01 1.70 1.489378250e+01 1.72 1.299669023e+01 1.74 1.123164165e+01 1.76 9.590987926e+00 1.78 8.067478294e+00 1.80 6.654241412e+00 1.82 5.344767401e+00 1.84 4.132890613e+00 1.86 3.012773123e+00 1.88 1.978888889e+00 1.90 1.026008592e+00 1.92 1.491851140e-01 1.94 -6.562603462e-01 1.96 -1.394751563e+00 1.98 -2.070469978e+00 2.00 -2.687366834e+00 2.02 -3.249174758e+00 2.04 -3.759418826e+00 2.06 -4.221427110e+00 2.08 -4.638340751e+00 2.10 -5.013123553e+00 2.12 -5.348571132e+00 2.14 -5.647319639e+00 2.16 -5.911854055e+00 2.18 -6.144516103e+00 2.20 -6.347511774e+00 2.22 -6.522918490e+00 2.24 -6.672691913e+00 2.26 -6.798667793e+00 2.28 -6.902234476e+00 2.30 -6.984594301e+00 2.32 -7.049168332e+00 2.34 -7.096282930e+00 2.36 -7.127287956e+00 2.38 -7.143450734e+00 2.40 -7.145960572e+00 2.42 -7.135933060e+00 2.44 -7.114414145e+00 2.46 -7.082383994e+00 2.48 -7.040760668e+00 2.50 -6.990403600e+00 2.52 -6.932116891e+00 2.54 -6.866652436e+00 2.56 -6.794712895e+00 2.58 -6.716954495e+00 2.60 -6.633989693e+00 2.62 -6.546389696e+00 2.64 -6.454686849e+00 2.66 -6.359376893e+00 2.68 -6.260921105e+00 2.70 -6.159748324e+00 2.72 -6.056256864e+00 2.74 -5.950816327e+00 2.76 -5.843769303e+00 2.78 -5.735418564e+00 2.80 -5.625964961e+00 2.82 -5.515764636e+00 2.84 -5.405240528e+00 2.86 -5.294471692e+00 2.88 -5.183669828e+00 2.90 -5.073029282e+00 2.92 -4.962728130e+00 2.94 -4.852929211e+00 2.96 -4.743781093e+00 2.98 -4.635418994e+00 3.00 -4.527965641e+00 3.02 -4.421532084e+00 3.04 -4.316218467e+00 3.06 -4.212114752e+00 3.08 -4.109301396e+00 3.10 -4.007849998e+00 3.12 -3.907823904e+00 3.14 -3.809278771e+00 3.16 -3.712263113e+00 3.18 -3.616818794e+00 3.20 -3.522981512e+00 3.22 -3.430781240e+00 3.24 -3.340242647e+00 3.26 -3.251385492e+00 3.28 -3.164224994e+00 3.30 -3.078772179e+00 3.32 -2.995034209e+00 3.34 -2.913014684e+00 3.36 -2.832713933e+00 3.38 -2.754129279e+00 3.40 -2.677255295e+00 3.42 -2.602084040e+00 3.44 -2.528605276e+00 3.46 -2.456806680e+00 3.48 -2.386674034e+00 3.50 -2.318191406e+00 3.52 -2.251341322e+00 3.54 -2.186104919e+00 3.56 -2.122462097e+00 3.58 -2.060391649e+00 3.60 -1.999871399e+00 3.62 -1.940878310e+00 3.64 -1.883388602e+00 3.66 -1.827377852e+00 3.68 -1.772821088e+00 3.70 -1.719692880e+00 3.72 -1.667967422e+00 3.74 -1.617618605e+00 3.76 -1.568620090e+00 3.78 -1.520945370e+00 3.80 -1.474567834e+00 3.82 -1.429460816e+00 3.84 -1.385597651e+00 3.86 -1.342951718e+00 3.88 -1.301496483e+00 3.90 -1.261203980e+00 3.92 -1.216053997e+00 3.94 -1.113354779e+00 3.96 -8.551509351e-01 3.98 -4.907464216e-01 4.00 -4.531504081e-01 4.02 -4.365430920e-01 4.04 -4.205073780e-01 4.06 -4.050256358e-01 4.08 -3.900806581e-01 4.10 -3.756556586e-01 4.12 -3.617342688e-01 4.14 -3.483005348e-01 4.16 -3.353389133e-01 4.18 -3.228342671e-01 4.20 -3.107718601e-01 4.22 -2.991373523e-01 4.24 -2.879167939e-01 4.26 -2.770966194e-01 4.28 -2.666636417e-01 4.30 -2.566050452e-01 4.32 -2.469083798e-01 4.34 -2.375615534e-01 4.36 -2.285528257e-01 4.38 -2.198708006e-01 4.40 -2.115044197e-01 4.42 -2.034429546e-01 4.44 -1.956759998e-01 4.46 -1.881934658e-01 4.48 -1.809855716e-01 4.50 -1.740428375e-01 4.52 -1.671275488e-01 4.54 -1.573452510e-01 4.56 -1.360079034e-01 4.58 -8.352127370e-02 4.60 -1.402290684e-22 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