# 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 = CuSFeS2SiS # 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 2024-11-27 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 6.547600069e+02 6.547600069e+02 1.00 6.128115346e+02 6.128115346e+02 1.02 5.748115291e+02 5.748115291e+02 1.04 5.412045815e+02 5.412045815e+02 1.06 5.090096496e+02 5.090096496e+02 1.08 4.778541041e+02 4.778541041e+02 1.10 4.476434075e+02 4.476434075e+02 1.12 4.183592067e+02 4.183592067e+02 1.14 3.900294012e+02 3.900294012e+02 1.16 3.627064860e+02 3.627064860e+02 1.18 3.364523035e+02 3.364523035e+02 1.20 3.113275804e+02 3.113275804e+02 1.22 2.873852115e+02 2.873852115e+02 1.24 2.646664208e+02 2.646664208e+02 1.26 2.431986045e+02 2.431986045e+02 1.28 2.229947006e+02 2.229947006e+02 1.30 2.040536382e+02 2.040536382e+02 1.32 1.863614299e+02 1.863614299e+02 1.34 1.698925387e+02 1.698925387e+02 1.36 1.546115989e+02 1.546115989e+02 1.38 1.404753053e+02 1.404753053e+02 1.40 1.274341307e+02 1.274341307e+02 1.42 1.154337863e+02 1.154337863e+02 1.44 1.044167778e+02 1.044167778e+02 1.46 9.432386847e+01 9.432386847e+01 1.48 8.509519699e+01 8.509519699e+01 1.50 7.667121568e+01 7.667121568e+01 1.52 6.899346850e+01 6.899346850e+01 1.54 6.200534537e+01 6.200534537e+01 1.56 5.565256057e+01 5.565256057e+01 1.58 4.988331702e+01 4.988331702e+01 1.60 4.464855508e+01 4.464855508e+01 1.62 3.990215237e+01 3.990215237e+01 1.64 3.560116676e+01 3.560116676e+01 1.66 3.170570366e+01 3.170570366e+01 1.68 2.817881055e+01 2.817881055e+01 1.70 2.498642535e+01 2.498642535e+01 1.72 2.209728989e+01 2.209728989e+01 1.74 1.948282521e+01 1.948282521e+01 1.76 1.711693105e+01 1.711693105e+01 1.78 1.497566612e+01 1.497566612e+01 1.80 1.303723630e+01 1.303723630e+01 1.82 1.128196478e+01 1.128196478e+01 1.84 9.692136442e+00 9.692136442e+00 1.86 8.251840544e+00 8.251840544e+00 1.88 6.946714592e+00 6.946714592e+00 1.90 5.763808859e+00 5.763808859e+00 1.92 4.691601907e+00 4.691601907e+00 1.94 3.719871992e+00 3.719871992e+00 1.96 2.839538808e+00 2.839538808e+00 1.98 2.042468648e+00 2.042468648e+00 2.00 1.321299338e+00 1.321299338e+00 2.02 6.693299245e-01 6.693299245e-01 2.04 8.045900746e-02 8.045900746e-02 2.06 -4.508695247e-01 -4.508695247e-01 2.08 -9.297158209e-01 -9.297158209e-01 2.10 -1.360688966e+00 -1.360688966e+00 2.12 -1.747987724e+00 -1.747987724e+00 2.14 -2.095437580e+00 -2.095437580e+00 2.16 -2.406474359e+00 -2.406474359e+00 2.18 -2.684089746e+00 -2.684089746e+00 2.20 -2.931009261e+00 -2.931009261e+00 2.22 -3.149744088e+00 -3.149744088e+00 2.24 -3.342608134e+00 -3.342608134e+00 2.26 -3.511733745e+00 -3.511733745e+00 2.28 -3.659086112e+00 -3.659086112e+00 2.30 -3.786476502e+00 -3.786476502e+00 2.32 -3.895574448e+00 -3.895574448e+00 2.34 -3.987918928e+00 -3.987918928e+00 2.36 -4.064928648e+00 -4.064928648e+00 2.38 -4.127911512e+00 -4.127911512e+00 2.40 -4.178073309e+00 -4.178073309e+00 2.42 -4.216525717e+00 -4.216525717e+00 2.44 -4.244293675e+00 -4.244293675e+00 2.46 -4.262322140e+00 -4.262322140e+00 2.48 -4.271482331e+00 -4.271482331e+00 2.50 -4.272577469e+00 -4.272577469e+00 2.52 -4.266348051e+00 -4.266348051e+00 2.54 -4.253476719e+00 -4.253476719e+00 2.56 -4.234592738e+00 -4.234592738e+00 2.58 -4.210276121e+00 -4.210276121e+00 2.60 -4.181061429e+00 -4.181061429e+00 2.62 -4.147441273e+00 -4.147441273e+00 2.64 -4.109869536e+00 -4.109869536e+00 2.66 -4.068764353e+00 -4.068764353e+00 2.68 -4.024510845e+00 -4.024510845e+00 2.70 -3.977463652e+00 -3.977463652e+00 2.72 -3.927949254e+00 -3.927949254e+00 2.74 -3.876268129e+00 -3.876268129e+00 2.76 -3.822696726e+00 -3.822696726e+00 2.78 -3.767489300e+00 -3.767489300e+00 2.80 -3.710879591e+00 -3.710879591e+00 2.82 -3.653082387e+00 -3.653082387e+00 2.84 -3.594294957e+00 -3.594294957e+00 2.86 -3.534698376e+00 -3.534698376e+00 2.88 -3.474458753e+00 -3.474458753e+00 2.90 -3.413728356e+00 -3.413728356e+00 2.92 -3.352646660e+00 -3.352646660e+00 2.94 -3.291341310e+00 -3.291341310e+00 2.96 -3.229929011e+00 -3.229929011e+00 2.98 -3.168516352e+00 -3.168516352e+00 3.00 -3.107200569e+00 -3.107200569e+00 3.02 -3.046070244e+00 -3.046070244e+00 3.04 -2.985205959e+00 -2.985205959e+00 3.06 -2.924680895e+00 -2.924680895e+00 3.08 -2.864561390e+00 -2.864561390e+00 3.10 -2.804907453e+00 -2.804907453e+00 3.12 -2.745773239e+00 -2.745773239e+00 3.14 -2.687207491e+00 -2.687207491e+00 3.16 -2.629253947e+00 -2.629253947e+00 3.18 -2.571951718e+00 -2.571951718e+00 3.20 -2.515335638e+00 -2.515335638e+00 3.22 -2.459436588e+00 -2.459436588e+00 3.24 -2.404281792e+00 -2.404281792e+00 3.26 -2.349895103e+00 -2.349895103e+00 3.28 -2.296297252e+00 -2.296297252e+00 3.30 -2.243506095e+00 -2.243506095e+00 3.32 -2.191536825e+00 -2.191536825e+00 3.34 -2.140402187e+00 -2.140402187e+00 3.36 -2.090112660e+00 -2.090112660e+00 3.38 -2.040676641e+00 -2.040676641e+00 3.40 -1.992100602e+00 -1.992100602e+00 3.42 -1.944389246e+00 -1.944389246e+00 3.44 -1.897545649e+00 -1.897545649e+00 3.46 -1.851571388e+00 -1.851571388e+00 3.48 -1.806466663e+00 -1.806466663e+00 3.50 -1.762230414e+00 -1.762230414e+00 3.52 -1.718860418e+00 -1.718860418e+00 3.54 -1.676353396e+00 -1.676353396e+00 3.56 -1.634705095e+00 -1.634705095e+00 3.58 -1.593910377e+00 -1.593910377e+00 3.60 -1.553963297e+00 -1.553963297e+00 3.62 -1.514857172e+00 -1.514857172e+00 3.64 -1.476584651e+00 -1.476584651e+00 3.66 -1.439137780e+00 -1.439137780e+00 3.68 -1.402508055e+00 -1.402508055e+00 3.70 -1.366686479e+00 -1.366686479e+00 3.72 -1.331663612e+00 -1.331663612e+00 3.74 -1.297429621e+00 -1.297429621e+00 3.76 -1.263974314e+00 -1.263974314e+00 3.78 -1.231287193e+00 -1.231287193e+00 3.80 -1.199357481e+00 -1.199357481e+00 3.82 -1.168174161e+00 -1.168174161e+00 3.84 -1.137726011e+00 -1.137726011e+00 3.86 -1.108001629e+00 -1.108001629e+00 3.88 -1.078989464e+00 -1.078989464e+00 3.90 -1.050677839e+00 -1.050677839e+00 3.92 -1.023054981e+00 -1.023054981e+00 3.94 -9.961090366e-01 -9.961090366e-01 3.96 -9.698280957e-01 -9.698280957e-01 3.98 -9.442002112e-01 -9.442002112e-01 4.00 -9.192134154e-01 -9.192134154e-01 4.02 -8.948557373e-01 -8.948557373e-01 4.04 -8.711152171e-01 -8.711152171e-01 4.06 -8.479799211e-01 -8.479799211e-01 4.08 -8.254379538e-01 -8.254379538e-01 4.10 -8.034774705e-01 -8.034774705e-01 4.12 -7.820868275e-01 -7.820868275e-01 4.14 -7.612615778e-01 -7.612615778e-01 4.16 -7.410258757e-01 -7.410258757e-01 4.18 -7.214477700e-01 -7.214477700e-01 4.20 -7.026488437e-01 -7.026488437e-01 4.22 -6.848081945e-01 -6.848081945e-01 4.24 -6.681528799e-01 -6.681528799e-01 4.26 -6.529146014e-01 -6.529146014e-01 4.28 -6.392054820e-01 -6.392054820e-01 4.30 -6.267246848e-01 -6.267246848e-01 4.32 -6.142044424e-01 -6.142044424e-01 4.34 -5.994845112e-01 -5.994845112e-01 4.36 -5.845705674e-01 -5.845705674e-01 4.38 -5.700506100e-01 -5.700506100e-01 4.40 -5.559153269e-01 -5.559153269e-01 4.42 -5.421555461e-01 -5.421555461e-01 4.44 -5.287622388e-01 -5.287622388e-01 4.46 -5.157265202e-01 -5.157265202e-01 4.48 -5.030396521e-01 -5.030396521e-01 4.50 -4.906930436e-01 -4.906930436e-01 4.52 -4.786782524e-01 -4.786782524e-01 4.54 -4.669869856e-01 -4.669869856e-01 4.56 -4.556111005e-01 -4.556111005e-01 4.58 -4.445426048e-01 -4.445426048e-01 4.60 -4.337736567e-01 -4.337736567e-01 4.62 -4.232965652e-01 -4.232965652e-01 4.64 -4.131037898e-01 -4.131037898e-01 4.66 -4.031879399e-01 -4.031879399e-01 4.68 -3.935417750e-01 -3.935417750e-01 4.70 -3.841582030e-01 -3.841582030e-01 4.72 -3.750302805e-01 -3.750302805e-01 4.74 -3.661512112e-01 -3.661512112e-01 4.76 -3.575067326e-01 -3.575067326e-01 4.78 -3.489370995e-01 -3.489370995e-01 4.80 -3.399568356e-01 -3.399568356e-01 4.82 -3.297629516e-01 -3.297629516e-01 4.84 -3.172662657e-01 -3.172662657e-01 4.86 -3.011110841e-01 -3.011110841e-01 4.88 -2.796863522e-01 -2.796863522e-01 4.90 -2.511527518e-01 -2.511527518e-01 4.92 -2.135656933e-01 -2.135656933e-01 4.94 -1.653096622e-01 -1.653096622e-01 4.96 -1.064125139e-01 -1.064125139e-01 4.98 -4.245595840e-02 -4.245595840e-02 5.00 -7.990622886e-23 -8.020914261e-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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