# 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 = Mn2Si # 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 3.786163453e+02 0.92 3.519659768e+02 0.94 3.274776058e+02 0.96 3.049463028e+02 0.98 2.841896688e+02 1.00 2.650450014e+02 1.02 2.473668648e+02 1.04 2.310249960e+02 1.06 2.159024949e+02 1.08 2.018942606e+02 1.10 1.889056316e+02 1.12 1.768512024e+02 1.14 1.656537935e+02 1.16 1.552435476e+02 1.18 1.455571397e+02 1.20 1.365370826e+02 1.22 1.281311152e+02 1.24 1.202916633e+02 1.26 1.129753631e+02 1.28 1.061426382e+02 1.30 9.975732625e+01 1.32 9.378634461e+01 1.34 8.819939441e+01 1.36 8.296869603e+01 1.38 7.806875239e+01 1.40 7.347613748e+01 1.42 6.916930688e+01 1.44 6.512842722e+01 1.46 6.133522337e+01 1.48 5.777284064e+01 1.50 5.442572042e+01 1.52 5.127948833e+01 1.54 4.832085279e+01 1.56 4.553751331e+01 1.58 4.291807763e+01 1.60 4.045198629e+01 1.62 3.812944430e+01 1.64 3.594135908e+01 1.66 3.387928384e+01 1.68 3.193536616e+01 1.70 3.010230109e+01 1.72 2.837328829e+01 1.74 2.674199298e+01 1.76 2.520251014e+01 1.78 2.374933190e+01 1.80 2.237731755e+01 1.82 2.108166611e+01 1.84 1.985789118e+01 1.86 1.870179787e+01 1.88 1.760946157e+01 1.90 1.657720844e+01 1.92 1.560159752e+01 1.94 1.467940415e+01 1.96 1.380760485e+01 1.98 1.298336321e+01 2.00 1.220401701e+01 2.02 1.146706627e+01 2.04 1.077016220e+01 2.06 1.011109704e+01 2.08 9.487794567e+00 2.10 8.898301447e+00 2.12 8.340779089e+00 2.14 7.813496184e+00 2.16 7.314821743e+00 2.18 6.843218663e+00 2.20 6.397237738e+00 2.22 5.975512099e+00 2.24 5.576752053e+00 2.26 5.199740271e+00 2.28 4.843327317e+00 2.30 4.506427491e+00 2.32 4.188014941e+00 2.34 3.887120053e+00 2.36 3.602826076e+00 2.38 3.334265972e+00 2.40 3.080619484e+00 2.42 2.841110386e+00 2.44 2.615003915e+00 2.46 2.401604376e+00 2.48 2.200252895e+00 2.50 2.010325314e+00 2.52 1.831230226e+00 2.54 1.662407126e+00 2.56 1.503324685e+00 2.58 1.353479123e+00 2.60 1.212235383e+00 2.62 1.110026534e+00 2.64 1.071975781e+00 2.66 1.084886858e+00 2.68 1.137209418e+00 2.70 1.219050480e+00 2.72 1.321993408e+00 2.74 1.438932277e+00 2.76 1.563920526e+00 2.78 1.692033535e+00 2.80 1.819243762e+00 2.82 1.942307722e+00 2.84 2.058664160e+00 2.86 2.166342251e+00 2.88 2.263879312e+00 2.90 2.350247247e+00 2.92 2.424786853e+00 2.94 2.487149530e+00 2.96 2.537245645e+00 2.98 2.575198940e+00 3.00 2.601306530e+00 3.02 2.616003871e+00 3.04 2.619834269e+00 3.06 2.613422484e+00 3.08 2.597451982e+00 3.10 2.572645491e+00 3.12 2.539748486e+00 3.14 2.499515288e+00 3.16 2.452697486e+00 3.18 2.400034396e+00 3.20 2.342245338e+00 3.22 2.280023480e+00 3.24 2.214031069e+00 3.26 2.144895851e+00 3.28 2.073208529e+00 3.30 1.999521092e+00 3.32 1.924345917e+00 3.34 1.848155476e+00 3.36 1.771382598e+00 3.38 1.694421156e+00 3.40 1.617627099e+00 3.42 1.541319789e+00 3.44 1.465783535e+00 3.46 1.391269303e+00 3.48 1.317996547e+00 3.50 1.246155108e+00 3.52 1.175907159e+00 3.54 1.107389172e+00 3.56 1.040713854e+00 3.58 9.759720767e-01 3.60 9.132347368e-01 3.62 8.525545678e-01 3.64 7.939678774e-01 3.66 7.374962035e-01 3.68 6.831478880e-01 3.70 6.309195621e-01 3.72 5.807975392e-01 3.74 5.327591183e-01 3.76 4.867737960e-01 3.78 4.428043877e-01 3.80 4.008080630e-01 3.82 3.607372954e-01 3.84 3.225407294e-01 3.86 2.861639717e-01 3.88 2.515503060e-01 3.90 2.186413390e-01 3.92 1.873775793e-01 3.94 1.576989545e-01 3.96 1.295452711e-01 3.98 1.028566230e-01 4.00 7.757399881e-02 4.02 5.364020473e-02 4.04 3.100007165e-02 4.06 9.600394626e-03 4.08 -1.061012946e-02 4.10 -2.968096214e-02 4.12 -4.765978213e-02 4.14 -6.459254265e-02 4.16 -8.052352679e-02 4.18 -9.549540164e-02 4.20 -1.095492709e-01 4.22 -1.227247256e-01 4.24 -1.350598942e-01 4.26 -1.465914901e-01 4.28 -1.573548590e-01 4.30 -1.673840239e-01 4.32 -1.767117295e-01 4.34 -1.853694848e-01 4.36 -1.933876048e-01 4.38 -2.007952506e-01 4.40 -2.076204686e-01 4.42 -2.138902288e-01 4.44 -2.196304606e-01 4.46 -2.248660898e-01 4.48 -2.296210720e-01 4.50 -2.339184269e-01 4.52 -2.377802702e-01 4.54 -2.412278458e-01 4.56 -2.442815556e-01 4.58 -2.469609893e-01 4.60 -2.492849533e-01 4.62 -2.512714979e-01 4.64 -2.529379447e-01 4.66 -2.543009120e-01 4.68 -2.553763406e-01 4.70 -2.561795174e-01 4.72 -2.567250997e-01 4.74 -2.570271375e-01 4.76 -2.570990956e-01 4.78 -2.569538751e-01 4.80 -2.566038342e-01 4.82 -2.560608075e-01 4.84 -2.553361260e-01 4.86 -2.544406353e-01 4.88 -2.533847140e-01 4.90 -2.521782906e-01 4.92 -2.501838442e-01 4.94 -2.390616136e-01 4.96 -1.972534035e-01 4.98 -1.019166030e-01 5.00 -4.010504783e-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