# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2008--Sa-I-Lee-B--Fe-Nb # implementation = 2008--Sa-I--Fe-Nb--LAMMPS--ipr1 # composition = FeNb2 # 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 4.640597975e+02 0.80 4.390647496e+02 0.82 4.153087268e+02 0.84 3.927333150e+02 0.86 3.712827606e+02 0.88 3.509038522e+02 0.90 3.315458072e+02 0.92 3.131601642e+02 0.94 2.957006792e+02 0.96 2.791232271e+02 0.98 2.633857071e+02 1.00 2.484479523e+02 1.02 2.342716435e+02 1.04 2.208202264e+02 1.06 2.080588328e+02 1.08 1.959542050e+02 1.10 1.844746235e+02 1.12 1.735898381e+02 1.14 1.632710019e+02 1.16 1.534906081e+02 1.18 1.442224296e+02 1.20 1.354414616e+02 1.22 1.271238660e+02 1.24 1.192469192e+02 1.26 1.117889612e+02 1.28 1.047293478e+02 1.30 9.804840426e+01 1.32 9.172738166e+01 1.34 8.574841444e+01 1.36 8.009448044e+01 1.38 7.474936236e+01 1.40 6.969761112e+01 1.42 6.492451072e+01 1.44 6.041604473e+01 1.46 5.615886425e+01 1.48 5.214025731e+01 1.50 4.834811961e+01 1.52 4.477092660e+01 1.54 4.139770674e+01 1.56 3.821801607e+01 1.58 3.522191381e+01 1.60 3.239993909e+01 1.62 2.974308876e+01 1.64 2.724279614e+01 1.66 2.489091075e+01 1.68 2.267967900e+01 1.70 2.060172564e+01 1.72 1.865003614e+01 1.74 1.681793986e+01 1.76 1.509909392e+01 1.78 1.348746786e+01 1.80 1.197732898e+01 1.82 1.056322833e+01 1.84 9.239987348e+00 1.86 8.002685106e+00 1.88 6.846646139e+00 1.90 5.767428824e+00 1.92 4.760814297e+00 1.94 3.822795866e+00 1.96 2.949567232e+00 1.98 2.137419164e+00 2.00 1.382894873e+00 2.02 6.831745387e-01 2.04 3.485060998e-02 2.06 -5.650058738e-01 2.08 -1.119173431e+00 2.10 -1.630287383e+00 2.12 -2.100846770e+00 2.14 -2.533220946e+00 2.16 -2.929655858e+00 2.18 -3.292280046e+00 2.20 -3.623110356e+00 2.22 -3.924057387e+00 2.24 -4.196930680e+00 2.26 -4.443443675e+00 2.28 -4.665218421e+00 2.30 -4.863790075e+00 2.32 -5.040611184e+00 2.34 -5.197055765e+00 2.36 -5.334423196e+00 2.38 -5.453941915e+00 2.40 -5.556751877e+00 2.42 -5.642914617e+00 2.44 -5.710647748e+00 2.46 -5.767799533e+00 2.48 -5.814237615e+00 2.50 -5.848916584e+00 2.52 -5.872655935e+00 2.54 -5.886228320e+00 2.56 -5.890361921e+00 2.58 -5.885742702e+00 2.60 -5.873016553e+00 2.62 -5.852791328e+00 2.64 -5.825638788e+00 2.66 -5.792096445e+00 2.68 -5.752669317e+00 2.70 -5.707831596e+00 2.72 -5.658028231e+00 2.74 -5.603676442e+00 2.76 -5.545167146e+00 2.78 -5.482866324e+00 2.80 -5.417116314e+00 2.82 -5.348237043e+00 2.84 -5.276527193e+00 2.86 -5.202265319e+00 2.88 -5.125710905e+00 2.90 -5.047105372e+00 2.92 -4.966673040e+00 2.94 -4.884622039e+00 2.96 -4.801145190e+00 2.98 -4.716420835e+00 3.00 -4.630613646e+00 3.02 -4.543875390e+00 3.04 -4.456345679e+00 3.06 -4.368152691e+00 3.08 -4.279413871e+00 3.10 -4.190236627e+00 3.12 -4.100719005e+00 3.14 -4.010950375e+00 3.16 -3.921012108e+00 3.18 -3.830978271e+00 3.20 -3.740916333e+00 3.22 -3.650887901e+00 3.24 -3.560949480e+00 3.26 -3.471153278e+00 3.28 -3.381548061e+00 3.30 -3.292180052e+00 3.32 -3.203093904e+00 3.34 -3.114333729e+00 3.36 -3.025944203e+00 3.38 -2.937969999e+00 3.40 -2.839207531e+00 3.42 -2.622069091e+00 3.44 -2.052142859e+00 3.46 -1.321494359e+00 3.48 -1.250947127e+00 3.50 -1.213969114e+00 3.52 -1.178827489e+00 3.54 -1.145378226e+00 3.56 -1.113476167e+00 3.58 -1.082978608e+00 3.60 -1.053748396e+00 3.62 -1.025656449e+00 3.64 -9.985836338e-01 3.66 -9.724219929e-01 3.68 -9.470753526e-01 3.70 -9.224593626e-01 3.72 -8.985010588e-01 3.74 -8.751380500e-01 3.76 -8.523174368e-01 3.78 -8.299945734e-01 3.80 -8.081317697e-01 3.82 -7.866970192e-01 3.84 -7.656628180e-01 3.86 -7.450051193e-01 3.88 -7.247024497e-01 3.90 -7.047351931e-01 3.92 -6.831806213e-01 3.94 -6.363446687e-01 3.96 -5.074683073e-01 3.98 -2.484521010e-01 4.00 -1.834481863e-22 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