# 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 = AlSCuSFeS2 # 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 L2_1--AlCu2Mn--h L2_1--AlCu2Mn--h 0.50 nan nan 0.52 nan nan 0.54 nan nan 0.56 nan nan 0.58 nan nan 0.60 nan nan 0.62 nan nan 0.64 nan nan 0.66 nan nan 0.68 nan nan 0.70 nan nan 0.72 nan nan 0.74 nan nan 0.76 nan nan 0.78 nan nan 0.80 nan nan 0.82 nan nan 0.84 nan nan 0.86 nan nan 0.88 nan nan 0.90 nan nan 0.92 nan nan 0.94 nan nan 0.96 nan nan 0.98 5.923379850e+02 5.923379850e+02 1.00 5.490330323e+02 5.490330323e+02 1.02 5.087078651e+02 5.087078651e+02 1.04 4.705212551e+02 4.705212551e+02 1.06 4.329330259e+02 4.329330259e+02 1.08 3.965528158e+02 3.965528158e+02 1.10 3.618907645e+02 3.618907645e+02 1.12 3.292616915e+02 3.292616915e+02 1.14 2.988358490e+02 2.988358490e+02 1.16 2.706781961e+02 2.706781961e+02 1.18 2.447784991e+02 2.447784991e+02 1.20 2.210740299e+02 2.210740299e+02 1.22 1.994669011e+02 1.994669011e+02 1.24 1.798372355e+02 1.798372355e+02 1.26 1.620526182e+02 1.620526182e+02 1.28 1.459750754e+02 1.459750754e+02 1.30 1.314661801e+02 1.314661801e+02 1.32 1.183906287e+02 1.183906287e+02 1.34 1.066184105e+02 1.066184105e+02 1.36 9.602647655e+01 9.602647655e+01 1.38 8.649996700e+01 8.649996700e+01 1.40 7.793265639e+01 7.793265639e+01 1.42 7.022686974e+01 7.022686974e+01 1.44 6.329341804e+01 6.329341804e+01 1.46 5.705145118e+01 5.705145118e+01 1.48 5.142800226e+01 5.142800226e+01 1.50 4.635745958e+01 4.635745958e+01 1.52 4.178101578e+01 4.178101578e+01 1.54 3.764636520e+01 3.764636520e+01 1.56 3.390713171e+01 3.390713171e+01 1.58 3.052194212e+01 3.052194212e+01 1.60 2.745391538e+01 2.745391538e+01 1.62 2.467024552e+01 2.467024552e+01 1.64 2.214195616e+01 2.214195616e+01 1.66 1.984333630e+01 1.984333630e+01 1.68 1.775150120e+01 1.775150120e+01 1.70 1.584609477e+01 1.584609477e+01 1.72 1.410902036e+01 1.410902036e+01 1.74 1.252418444e+01 1.252418444e+01 1.76 1.107718616e+01 1.107718616e+01 1.78 9.754805522e+00 9.754805522e+00 1.80 8.545086063e+00 8.545086063e+00 1.82 7.437408061e+00 7.437408061e+00 1.84 6.422342167e+00 6.422342167e+00 1.86 5.491513710e+00 5.491513710e+00 1.88 4.637364330e+00 4.637364330e+00 1.90 3.853056941e+00 3.853056941e+00 1.92 3.132556106e+00 3.132556106e+00 1.94 2.470545638e+00 2.470545638e+00 1.96 1.862327072e+00 1.862327072e+00 1.98 1.303715023e+00 1.303715023e+00 2.00 7.909155887e-01 7.909155887e-01 2.02 3.204507930e-01 3.204507930e-01 2.04 -1.108714336e-01 -1.108714336e-01 2.06 -5.059828034e-01 -5.059828034e-01 2.08 -8.675777573e-01 -8.675777573e-01 2.10 -1.198134425e+00 -1.198134425e+00 2.12 -1.499933646e+00 -1.499933646e+00 2.14 -1.775076205e+00 -1.775076205e+00 2.16 -2.025441542e+00 -2.025441542e+00 2.18 -2.252605230e+00 -2.252605230e+00 2.20 -2.458022532e+00 -2.458022532e+00 2.22 -2.643070240e+00 -2.643070240e+00 2.24 -2.809050558e+00 -2.809050558e+00 2.26 -2.957194809e+00 -2.957194809e+00 2.28 -3.088666969e+00 -3.088666969e+00 2.30 -3.204567019e+00 -3.204567019e+00 2.32 -3.305934168e+00 -3.305934168e+00 2.34 -3.393749893e+00 -3.393749893e+00 2.36 -3.468940861e+00 -3.468940861e+00 2.38 -3.532381699e+00 -3.532381699e+00 2.40 -3.584897636e+00 -3.584897636e+00 2.42 -3.627267022e+00 -3.627267022e+00 2.44 -3.660223721e+00 -3.660223721e+00 2.46 -3.684459397e+00 -3.684459397e+00 2.48 -3.700625686e+00 -3.700625686e+00 2.50 -3.709336262e+00 -3.709336262e+00 2.52 -3.711168810e+00 -3.711168810e+00 2.54 -3.706666897e+00 -3.706666897e+00 2.56 -3.696341756e+00 -3.696341756e+00 2.58 -3.680673983e+00 -3.680673983e+00 2.60 -3.660115152e+00 -3.660115152e+00 2.62 -3.635089346e+00 -3.635089346e+00 2.64 -3.605994623e+00 -3.605994623e+00 2.66 -3.573204399e+00 -3.573204399e+00 2.68 -3.537068772e+00 -3.537068772e+00 2.70 -3.497915775e+00 -3.497915775e+00 2.72 -3.456052571e+00 -3.456052571e+00 2.74 -3.411766580e+00 -3.411766580e+00 2.76 -3.365326566e+00 -3.365326566e+00 2.78 -3.316983652e+00 -3.316983652e+00 2.80 -3.266972296e+00 -3.266972296e+00 2.82 -3.215511214e+00 -3.215511214e+00 2.84 -3.162804254e+00 -3.162804254e+00 2.86 -3.109041232e+00 -3.109041232e+00 2.88 -3.054398718e+00 -3.054398718e+00 2.90 -2.999040791e+00 -2.999040791e+00 2.92 -2.943120090e+00 -2.943120090e+00 2.94 -2.886786389e+00 -2.886786389e+00 2.96 -2.830198892e+00 -2.830198892e+00 2.98 -2.773523588e+00 -2.773523588e+00 3.00 -2.716919772e+00 -2.716919772e+00 3.02 -2.660508890e+00 -2.660508890e+00 3.04 -2.604313782e+00 -2.604313782e+00 3.06 -2.548154711e+00 -2.548154711e+00 3.08 -2.491967123e+00 -2.491967123e+00 3.10 -2.436154594e+00 -2.436154594e+00 3.12 -2.380787069e+00 -2.380787069e+00 3.14 -2.325924928e+00 -2.325924928e+00 3.16 -2.271622909e+00 -2.271622909e+00 3.18 -2.217930458e+00 -2.217930458e+00 3.20 -2.164892069e+00 -2.164892069e+00 3.22 -2.112547597e+00 -2.112547597e+00 3.24 -2.060932557e+00 -2.060932557e+00 3.26 -2.010078409e+00 -2.010078409e+00 3.28 -1.960012821e+00 -1.960012821e+00 3.30 -1.910759926e+00 -1.910759926e+00 3.32 -1.862340560e+00 -1.862340560e+00 3.34 -1.814772482e+00 -1.814772482e+00 3.36 -1.768070593e+00 -1.768070593e+00 3.38 -1.722247134e+00 -1.722247134e+00 3.40 -1.677311873e+00 -1.677311873e+00 3.42 -1.633272289e+00 -1.633272289e+00 3.44 -1.590133732e+00 -1.590133732e+00 3.46 -1.547899591e+00 -1.547899591e+00 3.48 -1.506571437e+00 -1.506571437e+00 3.50 -1.466149162e+00 -1.466149162e+00 3.52 -1.426631120e+00 -1.426631120e+00 3.54 -1.388014241e+00 -1.388014241e+00 3.56 -1.350294156e+00 -1.350294156e+00 3.58 -1.313465301e+00 -1.313465301e+00 3.60 -1.277521027e+00 -1.277521027e+00 3.62 -1.242453689e+00 -1.242453689e+00 3.64 -1.208254745e+00 -1.208254745e+00 3.66 -1.174914834e+00 -1.174914834e+00 3.68 -1.142423863e+00 -1.142423863e+00 3.70 -1.110771076e+00 -1.110771076e+00 3.72 -1.079945127e+00 -1.079945127e+00 3.74 -1.049934147e+00 -1.049934147e+00 3.76 -1.020725802e+00 -1.020725802e+00 3.78 -9.923073508e-01 -9.923073508e-01 3.80 -9.646657023e-01 -9.646657023e-01 3.82 -9.377874607e-01 -9.377874607e-01 3.84 -9.116589741e-01 -9.116589741e-01 3.86 -8.862663776e-01 -8.862663776e-01 3.88 -8.615956330e-01 -8.615956330e-01 3.90 -8.376325665e-01 -8.376325665e-01 3.92 -8.143629030e-01 -8.143629030e-01 3.94 -7.917722984e-01 -7.917722984e-01 3.96 -7.698463689e-01 -7.698463689e-01 3.98 -7.485707187e-01 -7.485707187e-01 4.00 -7.279309653e-01 -7.279309653e-01 4.02 -7.079127622e-01 -7.079127622e-01 4.04 -6.885018210e-01 -6.885018210e-01 4.06 -6.696839303e-01 -6.696839303e-01 4.08 -6.514449741e-01 -6.514449741e-01 4.10 -6.337709479e-01 -6.337709479e-01 4.12 -6.166484422e-01 -6.166484422e-01 4.14 -6.000857783e-01 -6.000857783e-01 4.16 -5.841641601e-01 -5.841641601e-01 4.18 -5.690501762e-01 -5.690501762e-01 4.20 -5.549866690e-01 -5.549866690e-01 4.22 -5.422643456e-01 -5.422643456e-01 4.24 -5.311597801e-01 -5.311597801e-01 4.26 -5.218217887e-01 -5.218217887e-01 4.28 -5.140850095e-01 -5.140850095e-01 4.30 -5.071854637e-01 -5.071854637e-01 4.32 -4.993455209e-01 -4.993455209e-01 4.34 -4.881619790e-01 -4.881619790e-01 4.36 -4.765685229e-01 -4.765685229e-01 4.38 -4.653419529e-01 -4.653419529e-01 4.40 -4.544721830e-01 -4.544721830e-01 4.42 -4.439493156e-01 -4.439493156e-01 4.44 -4.337636420e-01 -4.337636420e-01 4.46 -4.239056442e-01 -4.239056442e-01 4.48 -4.143659956e-01 -4.143659956e-01 4.50 -4.051355607e-01 -4.051355607e-01 4.52 -3.962053960e-01 -3.962053960e-01 4.54 -3.875667490e-01 -3.875667490e-01 4.56 -3.792110581e-01 -3.792110581e-01 4.58 -3.711299513e-01 -3.711299513e-01 4.60 -3.633152456e-01 -3.633152456e-01 4.62 -3.557589453e-01 -3.557589453e-01 4.64 -3.484532410e-01 -3.484532410e-01 4.66 -3.413905073e-01 -3.413905073e-01 4.68 -3.345633013e-01 -3.345633013e-01 4.70 -3.279643609e-01 -3.279643609e-01 4.72 -3.215866021e-01 -3.215866021e-01 4.74 -3.154231170e-01 -3.154231170e-01 4.76 -3.094687690e-01 -3.094687690e-01 4.78 -3.037505962e-01 -3.037505962e-01 4.80 -2.983715539e-01 -2.983715539e-01 4.82 -2.934949798e-01 -2.934949798e-01 4.84 -2.892474055e-01 -2.892474055e-01 4.86 -2.854681655e-01 -2.854681655e-01 4.88 -2.812199331e-01 -2.812199331e-01 4.90 -2.740117107e-01 -2.740117107e-01 4.92 -2.588254088e-01 -2.588254088e-01 4.94 -2.274162349e-01 -2.274162349e-01 4.96 -1.693853156e-01 -1.693853156e-01 4.98 -7.990153049e-02 -7.990153049e-02 5.00 -9.567523455e-23 -9.566505113e-23 5.02 0.000000000e+00 0.000000000e+00 5.04 0.000000000e+00 0.000000000e+00 5.06 0.000000000e+00 0.000000000e+00 5.08 0.000000000e+00 0.000000000e+00 5.10 0.000000000e+00 0.000000000e+00 5.12 0.000000000e+00 0.000000000e+00 5.14 0.000000000e+00 0.000000000e+00 5.16 0.000000000e+00 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