# 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 = FeSi2 # 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 3.716194337e+02 0.92 3.446975769e+02 0.94 3.199940120e+02 0.96 2.972970780e+02 0.98 2.764184299e+02 1.00 2.571742852e+02 1.02 2.507803843e+02 1.04 2.671890360e+02 1.06 2.951319890e+02 1.08 3.267548091e+02 1.10 3.569708609e+02 1.12 3.827035440e+02 1.14 4.023090056e+02 1.16 4.151396243e+02 1.18 4.212176895e+02 1.20 4.209940741e+02 1.22 4.151724620e+02 1.24 4.045838074e+02 1.26 3.900987952e+02 1.28 3.725689446e+02 1.30 3.527889398e+02 1.32 3.314745226e+02 1.34 3.092515672e+02 1.36 2.866529724e+02 1.38 2.641208967e+02 1.40 2.420124037e+02 1.42 2.206071485e+02 1.44 2.001161112e+02 1.46 1.806906325e+02 1.48 1.624312911e+02 1.50 1.453962916e+02 1.52 1.296091586e+02 1.54 1.150656495e+02 1.56 1.017398356e+02 1.58 8.958935850e+01 1.60 7.855990859e+01 1.62 6.858897142e+01 1.64 5.960891674e+01 1.66 5.154950057e+01 1.68 4.433985252e+01 1.70 3.791002059e+01 1.72 3.219213788e+01 1.74 2.712127369e+01 1.76 2.263602206e+01 1.78 1.867887671e+01 1.80 1.519643531e+01 1.82 1.213946749e+01 1.84 9.462879354e+00 1.86 7.125599773e+00 1.88 5.090409001e+00 1.90 3.323729074e+00 1.92 1.795388692e+00 1.94 4.783595628e-01 1.96 -6.515750076e-01 1.98 -1.616120670e+00 2.00 -2.434716367e+00 2.02 -3.124754363e+00 2.04 -3.701780161e+00 2.06 -4.179673252e+00 2.08 -4.570810861e+00 2.10 -4.886216510e+00 2.12 -5.135694170e+00 2.14 -5.327949834e+00 2.16 -5.470701525e+00 2.18 -5.570778518e+00 2.20 -5.634211152e+00 2.22 -5.666311785e+00 2.24 -5.671747625e+00 2.26 -5.654606373e+00 2.28 -5.618454966e+00 2.30 -5.566392025e+00 2.32 -5.501094491e+00 2.34 -5.424858524e+00 2.36 -5.339634940e+00 2.38 -5.247039787e+00 2.40 -5.147980152e+00 2.42 -5.042777710e+00 2.44 -4.931630304e+00 2.46 -4.814607711e+00 2.48 -4.691611964e+00 2.50 -4.562310824e+00 2.52 -4.426020556e+00 2.54 -4.281484459e+00 2.56 -4.126411786e+00 2.58 -3.956373054e+00 2.60 -3.761496962e+00 2.62 -3.511401878e+00 2.64 -2.782842890e+00 2.66 -2.546159738e+00 2.68 -2.380211969e+00 2.70 -2.236882840e+00 2.72 -2.107033516e+00 2.74 -1.986841918e+00 2.76 -1.874254176e+00 2.78 -1.768005535e+00 2.80 -1.667245648e+00 2.82 -1.571365917e+00 2.84 -1.479909589e+00 2.86 -1.392520653e+00 2.88 -1.308912829e+00 2.90 -1.228849749e+00 2.92 -1.152131771e+00 2.94 -1.078586911e+00 2.96 -1.008064428e+00 2.98 -9.404301807e-01 3.00 -8.755632090e-01 3.02 -8.133531640e-01 3.04 -7.536983571e-01 3.06 -6.965042567e-01 3.08 -6.416823188e-01 3.10 -5.891490684e-01 3.12 -5.388253721e-01 3.14 -4.906358582e-01 3.16 -4.445084507e-01 3.18 -4.003739936e-01 3.20 -3.581659447e-01 3.22 -3.178201268e-01 3.24 -2.792745226e-01 3.26 -2.424691062e-01 3.28 -2.073457026e-01 3.30 -1.738478716e-01 3.32 -1.419208095e-01 3.34 -1.115112667e-01 3.36 -8.256747729e-02 3.38 -5.503909937e-02 3.40 -2.887716270e-02 3.42 -4.034023590e-03 3.44 1.953667499e-02 3.46 4.188003888e-02 3.48 6.303995474e-02 3.50 8.305911910e-02 3.52 1.019790652e-01 3.54 1.198401878e-01 3.56 1.366817671e-01 3.58 1.525419903e-01 3.60 1.674579737e-01 3.62 1.814657832e-01 3.64 1.946004541e-01 3.66 2.068960110e-01 3.68 2.183854874e-01 3.70 2.291009444e-01 3.72 2.390734895e-01 3.74 2.483332959e-01 3.76 2.569096206e-01 3.78 2.648308233e-01 3.80 2.721243845e-01 3.82 2.788169242e-01 3.84 2.849342201e-01 3.86 2.905012258e-01 3.88 2.955420891e-01 3.90 3.000801698e-01 3.92 3.041380583e-01 3.94 3.077375928e-01 3.96 3.108998776e-01 3.98 3.136453007e-01 4.00 3.159935510e-01 4.02 3.179636360e-01 4.04 3.195738992e-01 4.06 3.208420365e-01 4.08 3.217851139e-01 4.10 3.224195835e-01 4.12 3.227613002e-01 4.14 3.228255381e-01 4.16 3.226270063e-01 4.18 3.221798648e-01 4.20 3.214977402e-01 4.22 3.205937405e-01 4.24 3.194804709e-01 4.26 3.181700478e-01 4.28 3.166741140e-01 4.30 3.150038524e-01 4.32 3.131700003e-01 4.34 3.111828633e-01 4.36 3.090523280e-01 4.38 3.067878759e-01 4.40 3.043985959e-01 4.42 3.018931969e-01 4.44 2.992800202e-01 4.46 2.965670515e-01 4.48 2.937619325e-01 4.50 2.908719725e-01 4.52 2.879041594e-01 4.54 2.848651711e-01 4.56 2.817613854e-01 4.58 2.785988907e-01 4.60 2.753834965e-01 4.62 2.721207423e-01 4.64 2.688159081e-01 4.66 2.654740229e-01 4.68 2.620998745e-01 4.70 2.586980174e-01 4.72 2.552727823e-01 4.74 2.518282836e-01 4.76 2.483684279e-01 4.78 2.448969216e-01 4.80 2.414172788e-01 4.82 2.379328281e-01 4.84 2.344467202e-01 4.86 2.309619348e-01 4.88 2.274812870e-01 4.90 2.240074339e-01 4.92 2.198008170e-01 4.94 2.055667280e-01 4.96 1.595867362e-01 4.98 6.943638055e-02 5.00 -4.972411705e-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