# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2024--Hayakawa-S-Xu-H--Fe-Ni-Al # implementation = 2024--Hayakawa-S--Fe-Ni-Al--LAMMPS--ipr1 # composition = Al2Fe # 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 2025-12-17 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 nan 0.92 nan 0.94 nan 0.96 nan 0.98 nan 1.00 nan 1.02 3.816286933e+02 1.04 3.499274510e+02 1.06 3.212509492e+02 1.08 2.952370022e+02 1.10 2.715693831e+02 1.12 2.498507641e+02 1.14 2.298217601e+02 1.16 2.113630714e+02 1.18 1.943631489e+02 1.20 1.787096880e+02 1.22 1.642923379e+02 1.24 1.510155392e+02 1.26 1.388026886e+02 1.28 1.275731502e+02 1.30 1.172316245e+02 1.32 1.076794821e+02 1.34 9.884572862e+01 1.36 9.066803479e+01 1.38 8.309078094e+01 1.40 7.606868614e+01 1.42 6.958141464e+01 1.44 6.359801075e+01 1.46 5.807829367e+01 1.48 5.298287157e+01 1.50 4.827340544e+01 1.52 4.391438858e+01 1.54 3.987371220e+01 1.56 3.612522463e+01 1.58 3.264918028e+01 1.60 2.942824881e+01 1.62 2.644654821e+01 1.64 2.368943607e+01 1.66 2.114400634e+01 1.68 1.879911550e+01 1.70 1.664509766e+01 1.72 1.467239151e+01 1.74 1.287031677e+01 1.76 1.122802360e+01 1.78 9.735184258e+00 1.80 8.381605856e+00 1.82 7.156960191e+00 1.84 6.047739168e+00 1.86 5.042051770e+00 1.88 4.131422359e+00 1.90 3.309237568e+00 1.92 2.569473630e+00 1.94 1.905969643e+00 1.96 1.312760240e+00 1.98 7.842116131e-01 2.00 3.149269275e-01 2.02 -1.002427756e-01 2.04 -4.662352124e-01 2.06 -7.884461208e-01 2.08 -1.072051455e+00 2.10 -1.321720225e+00 2.12 -1.545820357e+00 2.14 -1.750942199e+00 2.16 -1.938664123e+00 2.18 -2.110428198e+00 2.20 -2.267607687e+00 2.22 -2.411440176e+00 2.24 -2.543112030e+00 2.26 -2.663857971e+00 2.28 -2.774990247e+00 2.30 -2.877882252e+00 2.32 -2.973862616e+00 2.34 -3.064128626e+00 2.36 -3.149045703e+00 2.38 -3.228035755e+00 2.40 -3.300195586e+00 2.42 -3.364766095e+00 2.44 -3.421460348e+00 2.46 -3.470125764e+00 2.48 -3.510839173e+00 2.50 -3.543707694e+00 2.52 -3.568779703e+00 2.54 -3.586185079e+00 2.56 -3.596195531e+00 2.58 -3.599053156e+00 2.60 -3.594972744e+00 2.62 -3.584165869e+00 2.64 -3.566888312e+00 2.66 -3.543484812e+00 2.68 -3.514333710e+00 2.70 -3.479818760e+00 2.72 -3.440328035e+00 2.74 -3.396257774e+00 2.76 -3.348009468e+00 2.78 -3.295986222e+00 2.80 -3.240595310e+00 2.82 -3.182254311e+00 2.84 -3.121401955e+00 2.86 -3.058508555e+00 2.88 -2.994035607e+00 2.90 -2.928384159e+00 2.92 -2.861866203e+00 2.94 -2.794707703e+00 2.96 -2.727083194e+00 2.98 -2.659133971e+00 3.00 -2.590986721e+00 3.02 -2.522772700e+00 3.04 -2.454644883e+00 3.06 -2.386791223e+00 3.08 -2.319443203e+00 3.10 -2.252879932e+00 3.12 -2.187428485e+00 3.14 -2.123444206e+00 3.16 -2.061252367e+00 3.18 -2.001127036e+00 3.20 -1.943290257e+00 3.22 -1.887913100e+00 3.24 -1.835117917e+00 3.26 -1.784981476e+00 3.28 -1.737538680e+00 3.30 -1.692786587e+00 3.32 -1.650688554e+00 3.34 -1.611178333e+00 3.36 -1.574163988e+00 3.38 -1.539531649e+00 3.40 -1.507150769e+00 3.42 -1.476880691e+00 3.44 -1.448574641e+00 3.46 -1.422082837e+00 3.48 -1.397255224e+00 3.50 -1.373943808e+00 3.52 -1.352004656e+00 3.54 -1.331299479e+00 3.56 -1.311696662e+00 3.58 -1.293072133e+00 3.60 -1.275306878e+00 3.62 -1.258271289e+00 3.64 -1.241839801e+00 3.66 -1.225900113e+00 3.68 -1.210357439e+00 3.70 -1.195130153e+00 3.72 -1.180147361e+00 3.74 -1.165348485e+00 3.76 -1.150682766e+00 3.78 -1.136108570e+00 3.80 -1.121592175e+00 3.82 -1.107106861e+00 3.84 -1.092632285e+00 3.86 -1.078153836e+00 3.88 -1.063661968e+00 3.90 -1.049151518e+00 3.92 -1.034621015e+00 3.94 -1.020071972e+00 3.96 -1.005508188e+00 3.98 -9.909350371e-01 4.00 -9.763587648e-01 4.02 -9.617857863e-01 4.04 -9.472219967e-01 4.06 -9.326720844e-01 4.08 -9.181388551e-01 4.10 -9.036225716e-01 4.12 -8.891215306e-01 4.14 -8.746382408e-01 4.16 -8.601768619e-01 4.18 -8.457421199e-01 4.20 -8.313393768e-01 4.22 -8.169745358e-01 4.24 -8.026539499e-01 4.26 -7.883843358e-01 4.28 -7.741726943e-01 4.30 -7.600262347e-01 4.32 -7.459522913e-01 4.34 -7.319582398e-01 4.36 -7.180514586e-01 4.38 -7.042392983e-01 4.40 -6.905289605e-01 4.42 -6.769274268e-01 4.44 -6.634415932e-01 4.46 -6.500779976e-01 4.48 -6.368428772e-01 4.50 -6.237423291e-01 4.52 -6.107817644e-01 4.54 -5.979666943e-01 4.56 -5.853017756e-01 4.58 -5.727918181e-01 4.60 -5.604403323e-01 4.62 -5.482514104e-01 4.64 -5.362284234e-01 4.66 -5.243753216e-01 4.68 -5.126937808e-01 4.70 -5.011839685e-01 4.72 -4.898480054e-01 4.74 -4.786894514e-01 4.76 -4.677135125e-01 4.78 -4.569234158e-01 4.80 -4.463132117e-01 4.82 -4.358726493e-01 4.84 -4.255970566e-01 4.86 -4.154873817e-01 4.88 -4.055576496e-01 4.90 -3.958215882e-01 4.92 -3.862885273e-01 4.94 -3.769716832e-01 4.96 -3.678497355e-01 4.98 -3.588956244e-01 5.00 -3.500815959e-01 5.02 -3.413888840e-01 5.04 -3.328111522e-01 5.06 -3.243471090e-01 5.08 -3.159995984e-01 5.10 -3.077739238e-01 5.12 -2.996766394e-01 5.14 -2.917146146e-01 5.16 -2.838943549e-01 5.18 -2.762221527e-01 5.20 -2.687042124e-01 5.22 -2.613410801e-01 5.24 -2.541326971e-01 5.26 -2.470786643e-01 5.28 -2.401766689e-01 5.30 -2.334090888e-01 5.32 -2.267830278e-01 5.34 -2.203066571e-01 5.36 -2.139814469e-01 5.38 -2.078044976e-01 5.40 -2.017701246e-01 5.42 -1.958711997e-01 5.44 -1.901001041e-01 5.46 -1.844486529e-01 5.48 -1.789095011e-01 5.50 -1.734763481e-01 5.52 -1.681425397e-01 5.54 -1.629001456e-01 5.56 -1.577456758e-01 5.58 -1.526808555e-01 5.60 -1.477038135e-01 5.62 -1.427974292e-01 5.64 -1.379452483e-01 5.66 -1.331591892e-01 5.68 -1.284824897e-01 5.70 -1.239343459e-01 5.72 -1.194960767e-01 5.74 -1.150596070e-01 5.76 -1.105638439e-01 5.78 -1.059714420e-01 5.80 -1.014582411e-01 5.82 -9.713374236e-02 5.84 -9.321105465e-02 5.86 -8.976344861e-02 5.88 -8.655330993e-02 5.90 -8.341559225e-02 5.92 -8.019027589e-02 5.94 -7.661399608e-02 5.96 -7.257389290e-02 5.98 -6.817166912e-02 6.00 -6.348088207e-02