# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2012--Jelinek-B-Groh-S-Horstemeyer-M-F-et-al--Al-Si-Mg-Cu-Fe # implementation = 2012--Jelinek-B--Al-Si-Mg-Cu-Fe--LAMMPS--ipr2 # composition = FeSSiS2 # 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 6.469225265e+02 0.92 6.038746945e+02 0.94 5.641352481e+02 0.96 5.273940685e+02 0.98 4.933756708e+02 1.00 4.618349255e+02 1.02 4.343531760e+02 1.04 4.124915092e+02 1.06 3.941574867e+02 1.08 3.778649898e+02 1.10 3.626361368e+02 1.12 3.478690048e+02 1.14 3.332429573e+02 1.16 3.186710073e+02 1.18 3.044451351e+02 1.20 2.911968591e+02 1.22 2.737557885e+02 1.24 2.565218417e+02 1.26 2.396356087e+02 1.28 2.231908668e+02 1.30 2.072723941e+02 1.32 1.919539622e+02 1.34 1.772958692e+02 1.36 1.633439244e+02 1.38 1.501296019e+02 1.40 1.376709515e+02 1.42 1.259739608e+02 1.44 1.150341458e+02 1.46 1.048382138e+02 1.48 9.536569667e+01 1.50 8.659048991e+01 1.52 7.848225280e+01 1.54 7.100765401e+01 1.56 6.413145155e+01 1.58 5.781741024e+01 1.60 5.202906499e+01 1.62 4.673034074e+01 1.64 4.188603657e+01 1.66 3.746214058e+01 1.68 3.342606034e+01 1.70 2.974682304e+01 1.72 2.639521075e+01 1.74 2.334383887e+01 1.76 2.056718732e+01 1.78 1.804159411e+01 1.80 1.574521933e+01 1.82 1.365798624e+01 1.84 1.176150568e+01 1.86 1.003898877e+01 1.88 8.475151704e+00 1.90 7.056116599e+00 1.92 5.769310541e+00 1.94 4.603364217e+00 1.96 3.547974298e+00 1.98 2.593722640e+00 2.00 1.731979175e+00 2.02 9.548356774e-01 2.04 2.550451872e-01 2.06 -3.740333194e-01 2.08 -9.384855691e-01 2.10 -1.443888414e+00 2.12 -1.895352247e+00 2.14 -2.297559887e+00 2.16 -2.654802215e+00 2.18 -2.971010752e+00 2.20 -3.249787568e+00 2.22 -3.494432674e+00 2.24 -3.707969089e+00 2.26 -3.893165867e+00 2.28 -4.052559174e+00 2.30 -4.188471606e+00 2.32 -4.303029929e+00 2.34 -4.398181313e+00 2.36 -4.475708229e+00 2.38 -4.537242126e+00 2.40 -4.584275941e+00 2.42 -4.618175601e+00 2.44 -4.640190557e+00 2.46 -4.651463442e+00 2.48 -4.653038941e+00 2.50 -4.645871913e+00 2.52 -4.630834845e+00 2.54 -4.608724687e+00 2.56 -4.580269123e+00 2.58 -4.546132308e+00 2.60 -4.506920147e+00 2.62 -4.463185112e+00 2.64 -4.415430679e+00 2.66 -4.364115373e+00 2.68 -4.309656488e+00 2.70 -4.252433488e+00 2.72 -4.192791116e+00 2.74 -4.131042247e+00 2.76 -4.067470489e+00 2.78 -4.002332562e+00 2.80 -3.935860467e+00 2.82 -3.868263467e+00 2.84 -3.799729880e+00 2.86 -3.730428718e+00 2.88 -3.660511160e+00 2.90 -3.590111883e+00 2.92 -3.519350255e+00 2.94 -3.448331401e+00 2.96 -3.377147129e+00 2.98 -3.305876749e+00 3.00 -3.234587753e+00 3.02 -3.163336380e+00 3.04 -3.092168047e+00 3.06 -3.021117642e+00 3.08 -2.950209663e+00 3.10 -2.879458187e+00 3.12 -2.808866630e+00 3.14 -2.738427274e+00 3.16 -2.668120477e+00 3.18 -2.597913508e+00 3.20 -2.527758853e+00 3.22 -2.457591850e+00 3.24 -2.387327346e+00 3.26 -2.316854998e+00 3.28 -2.246032558e+00 3.30 -2.174676115e+00 3.32 -2.102545550e+00 3.34 -2.029322165e+00 3.36 -1.954572849e+00 3.38 -1.877689722e+00 3.40 -1.797781600e+00 3.42 -1.713461344e+00 3.44 -1.622376666e+00 3.46 -1.519975149e+00 3.48 -1.395118025e+00 3.50 -1.197698241e+00 3.52 -8.292762241e-01 3.54 -7.506738892e-01 3.56 -6.888349695e-01 3.58 -6.353990828e-01 3.60 -5.875368478e-01 3.62 -5.438479744e-01 3.64 -5.035031775e-01 3.66 -4.659551203e-01 3.68 -4.308151035e-01 3.70 -3.977920868e-01 3.72 -3.666592667e-01 3.74 -3.372343064e-01 3.76 -3.093669279e-01 3.78 -2.829307476e-01 3.80 -2.578176898e-01 3.82 -2.339340393e-01 3.84 -2.111975730e-01 3.86 -1.895354248e-01 3.88 -1.688824635e-01 3.90 -1.491800379e-01 3.92 -1.303749892e-01 3.94 -1.124188625e-01 3.96 -9.526726970e-02 3.98 -7.887936789e-02 4.00 -6.321742786e-02 4.02 -4.824647367e-02 4.04 -3.393397891e-02 4.06 -2.024960852e-02 4.08 -7.164997793e-03 4.10 5.346438287e-03 4.12 1.730972288e-02 4.14 2.874920804e-02 4.16 3.968116097e-02 4.18 5.009467332e-02 4.20 5.993865417e-02 4.22 6.912338968e-02 4.24 7.754725054e-02 4.26 8.516132643e-02 4.28 9.206871070e-02 4.30 9.858747887e-02 4.32 1.050945644e-01 4.34 1.116986724e-01 4.36 1.181004778e-01 4.38 1.242430884e-01 4.40 1.301336750e-01 4.42 1.357792330e-01 4.44 1.411865883e-01 4.46 1.463624017e-01 4.48 1.513131744e-01 4.50 1.560452517e-01 4.52 1.605648277e-01 4.54 1.648779492e-01 4.56 1.689905195e-01 4.58 1.729083021e-01 4.60 1.766369242e-01 4.62 1.801818799e-01 4.64 1.835485334e-01 4.66 1.867421224e-01 4.68 1.897677604e-01 4.70 1.926304401e-01 4.72 1.953350358e-01 4.74 1.978863059e-01 4.76 2.002812343e-01 4.78 2.023646571e-01 4.80 2.036149749e-01 4.82 2.031126005e-01 4.84 1.995683160e-01 4.86 1.914140544e-01 4.88 1.770013855e-01 4.90 1.549638512e-01 4.92 1.248058765e-01 4.94 8.777815406e-02 4.96 4.807184605e-02 4.98 1.424676330e-02 5.00 -1.310714656e-22 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