# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2019--Aslam-I-Baskes-M-I-Dickel-D-E-et-al--Fe-Mn-Si-C # implementation = 2019--Aslam-I--Fe-Mn-Si-C--LAMMPS--ipr1 # composition = C2Fe # 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 2.513910618e+02 0.92 2.330333141e+02 0.94 2.163369721e+02 0.96 2.008713117e+02 0.98 1.863544979e+02 1.00 1.726103098e+02 1.02 1.595360648e+02 1.04 1.470784459e+02 1.06 1.352154901e+02 1.08 1.239431472e+02 1.10 1.132659290e+02 1.12 1.031907330e+02 1.14 9.372285987e+01 1.16 8.486360770e+01 1.18 7.660908765e+01 1.20 6.894987302e+01 1.22 6.187120902e+01 1.24 5.535357401e+01 1.26 4.937344157e+01 1.28 4.390413186e+01 1.30 3.891667299e+01 1.32 3.438062174e+01 1.34 3.026480835e+01 1.36 2.653769902e+01 1.38 2.316757185e+01 1.40 2.012381055e+01 1.42 1.737735280e+01 1.44 1.490089311e+01 1.46 1.266901573e+01 1.48 1.065826663e+01 1.50 8.847173972e+00 1.52 7.216226898e+00 1.54 5.747820572e+00 1.56 4.426175811e+00 1.58 3.237240264e+00 1.60 2.168576392e+00 1.62 1.209241776e+00 1.64 3.496635552e-01 1.66 -4.185899337e-01 1.68 -1.103188607e+00 1.70 -1.711185322e+00 1.72 -2.249068418e+00 1.74 -2.722808600e+00 1.76 -3.137901658e+00 1.78 -3.499407313e+00 1.80 -3.811984565e+00 1.82 -4.079924003e+00 1.84 -4.307177256e+00 1.86 -4.497383897e+00 1.88 -4.653896102e+00 1.90 -4.779801167e+00 1.92 -4.877942181e+00 1.94 -4.950936986e+00 1.96 -5.001195551e+00 1.98 -5.030935968e+00 2.00 -5.042199055e+00 2.02 -5.036851297e+00 2.04 -5.016591188e+00 2.06 -4.982982506e+00 2.08 -4.937466355e+00 2.10 -4.881369855e+00 2.12 -4.815914211e+00 2.14 -4.742222228e+00 2.16 -4.661325309e+00 2.18 -4.574169962e+00 2.20 -4.481623869e+00 2.22 -4.384481538e+00 2.24 -4.283469557e+00 2.26 -4.179251508e+00 2.28 -4.072432538e+00 2.30 -3.963563608e+00 2.32 -3.853145475e+00 2.34 -3.741632384e+00 2.36 -3.629435519e+00 2.38 -3.516926214e+00 2.40 -3.404438946e+00 2.42 -3.292274123e+00 2.44 -3.180700686e+00 2.46 -3.069958520e+00 2.48 -2.960260709e+00 2.50 -2.851795635e+00 2.52 -2.744728920e+00 2.54 -2.639205244e+00 2.56 -2.535350028e+00 2.58 -2.433271003e+00 2.60 -2.333059657e+00 2.62 -2.234792592e+00 2.64 -2.138532768e+00 2.66 -2.044330667e+00 2.68 -1.952225361e+00 2.70 -1.862245510e+00 2.72 -1.774410271e+00 2.74 -1.688730146e+00 2.76 -1.605207759e+00 2.78 -1.523838568e+00 2.80 -1.444611521e+00 2.82 -1.367509648e+00 2.84 -1.292510608e+00 2.86 -1.219587176e+00 2.88 -1.148707687e+00 2.90 -1.079836423e+00 2.92 -1.012933963e+00 2.94 -9.479574782e-01 2.96 -8.848609827e-01 2.98 -8.235955382e-01 3.00 -7.641094058e-01 3.02 -7.063481477e-01 3.04 -6.502546700e-01 3.06 -5.957692037e-01 3.08 -5.428292123e-01 3.10 -4.913692162e-01 3.12 -4.413205162e-01 3.14 -3.926107945e-01 3.16 -3.451635612e-01 3.18 -2.988974046e-01 3.20 -2.537249839e-01 3.22 -2.095516778e-01 3.24 -1.662737645e-01 3.26 -1.237759463e-01 3.28 -8.192793776e-02 3.30 -4.057967681e-02 3.32 4.455463612e-04 3.34 4.136122161e-02 3.36 8.243306459e-02 3.38 1.240035369e-01 3.40 1.665327842e-01 3.42 2.106714948e-01 3.44 2.574018816e-01 3.46 3.083436399e-01 3.48 3.665401397e-01 3.50 4.391374757e-01 3.52 5.548822311e-01 3.54 7.736253814e-01 3.56 7.922019552e-01 3.58 8.015461540e-01 3.60 8.064554205e-01 3.62 8.084944773e-01 3.64 8.084360192e-01 3.66 8.067413529e-01 3.68 8.037188060e-01 3.70 7.995905679e-01 3.72 7.945255527e-01 3.74 7.886573627e-01 3.76 7.820949064e-01 3.78 7.749290707e-01 3.80 7.672371206e-01 3.82 7.590857218e-01 3.84 7.505330859e-01 3.86 7.416305398e-01 3.88 7.324237014e-01 3.90 7.229533808e-01 3.92 7.132562842e-01 3.94 7.033655736e-01 3.96 6.933113192e-01 3.98 6.831208691e-01 4.00 6.728191569e-01 4.02 6.624289596e-01 4.04 6.519711164e-01 4.06 6.414647161e-01 4.08 6.309272589e-01 4.10 6.203747986e-01 4.12 6.098220653e-01 4.14 5.992825761e-01 4.16 5.887687322e-01 4.18 5.782919060e-01 4.20 5.678625197e-01 4.22 5.574901163e-01 4.24 5.471834237e-01 4.26 5.366352672e-01 4.28 5.194730364e-01 4.30 4.781468832e-01 4.32 4.075149917e-01 4.34 3.817359550e-01 4.36 3.747643667e-01 4.38 3.678603942e-01 4.40 3.610266331e-01 4.42 3.542654491e-01 4.44 3.475789893e-01 4.46 3.409691939e-01 4.48 3.344378063e-01 4.50 3.279863843e-01 4.52 3.216163091e-01 4.54 3.153287952e-01 4.56 3.091248997e-01 4.58 3.030055303e-01 4.60 2.969714542e-01 4.62 2.910233056e-01 4.64 2.851615938e-01 4.66 2.793867098e-01 4.68 2.736989337e-01 4.70 2.680984412e-01 4.72 2.625853097e-01 4.74 2.571595247e-01 4.76 2.518209853e-01 4.78 2.465695096e-01 4.80 2.414048402e-01 4.82 2.363266489e-01 4.84 2.313345419e-01 4.86 2.264280636e-01 4.88 2.216067016e-01 4.90 2.168698903e-01 4.92 2.115072417e-01 4.94 1.966859577e-01 4.96 1.519880402e-01 4.98 6.602641259e-02 5.00 -3.158993852e-23 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