# 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 = AlSMgSSiS2 # 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 3.055788731e+02 3.055788731e+02 1.00 2.842460661e+02 2.842460661e+02 1.02 2.642450970e+02 2.642450970e+02 1.04 2.452551916e+02 2.452551916e+02 1.06 2.273436830e+02 2.273436830e+02 1.08 2.105522215e+02 2.105522215e+02 1.10 1.948860063e+02 1.948860063e+02 1.12 1.803242614e+02 1.803242614e+02 1.14 1.668282785e+02 1.668282785e+02 1.16 1.543475460e+02 1.543475460e+02 1.18 1.428243712e+02 1.428243712e+02 1.20 1.321973262e+02 1.321973262e+02 1.22 1.224037770e+02 1.224037770e+02 1.24 1.133817011e+02 1.133817011e+02 1.26 1.050709572e+02 1.050709572e+02 1.28 9.741413634e+01 9.741413634e+01 1.30 9.035709518e+01 9.035709518e+01 1.32 8.384925176e+01 8.384925176e+01 1.34 7.784370558e+01 7.784370558e+01 1.36 7.229723149e+01 7.229723149e+01 1.38 6.717018333e+01 6.717018333e+01 1.40 6.242633755e+01 6.242633755e+01 1.42 5.803269830e+01 5.803269830e+01 1.44 5.395927970e+01 5.395927970e+01 1.46 5.017887880e+01 5.017887880e+01 1.48 4.666684712e+01 4.666684712e+01 1.50 4.340086725e+01 4.340086725e+01 1.52 4.036073944e+01 4.036073944e+01 1.54 3.752817996e+01 3.752817996e+01 1.56 3.488663359e+01 3.488663359e+01 1.58 3.242110101e+01 3.242110101e+01 1.60 3.011798062e+01 3.011798062e+01 1.62 2.796492524e+01 2.796492524e+01 1.64 2.595071269e+01 2.595071269e+01 1.66 2.406512934e+01 2.406512934e+01 1.68 2.229886609e+01 2.229886609e+01 1.70 2.064342554e+01 2.064342554e+01 1.72 1.909103922e+01 1.909103922e+01 1.74 1.763459431e+01 1.763459431e+01 1.76 1.626756852e+01 1.626756852e+01 1.78 1.498397237e+01 1.498397237e+01 1.80 1.377829819e+01 1.377829819e+01 1.82 1.264547482e+01 1.264547482e+01 1.84 1.158082747e+01 1.158082747e+01 1.86 1.058004218e+01 1.058004218e+01 1.88 9.639134159e+00 9.639134159e+00 1.90 8.754419582e+00 8.754419582e+00 1.92 7.922490483e+00 7.922490483e+00 1.94 7.140192205e+00 7.140192205e+00 1.96 6.404603221e+00 6.404603221e+00 1.98 5.713016905e+00 5.713016905e+00 2.00 5.062925076e+00 5.062925076e+00 2.02 4.452003075e+00 4.452003075e+00 2.04 3.878095480e+00 3.878095480e+00 2.06 3.339198700e+00 3.339198700e+00 2.08 2.833445371e+00 2.833445371e+00 2.10 2.359083457e+00 2.359083457e+00 2.12 1.914466363e+00 1.914466363e+00 2.14 1.498046506e+00 1.498046506e+00 2.16 1.108369283e+00 1.108369283e+00 2.18 7.440673396e-01 7.440673396e-01 2.20 4.038507005e-01 4.038507005e-01 2.22 8.649087177e-02 8.649087177e-02 2.24 -2.091851346e-01 -2.091851346e-01 2.26 -4.842971687e-01 -4.842971687e-01 2.28 -7.399141826e-01 -7.399141826e-01 2.30 -9.770563803e-01 -9.770563803e-01 2.32 -1.196697284e+00 -1.196697284e+00 2.34 -1.399765715e+00 -1.399765715e+00 2.36 -1.587147688e+00 -1.587147688e+00 2.38 -1.759688245e+00 -1.759688245e+00 2.40 -1.918193196e+00 -1.918193196e+00 2.42 -2.063430798e+00 -2.063430798e+00 2.44 -2.196133370e+00 -2.196133370e+00 2.46 -2.316998832e+00 -2.316998832e+00 2.48 -2.426692189e+00 -2.426692189e+00 2.50 -2.525846949e+00 -2.525846949e+00 2.52 -2.615066488e+00 -2.615066488e+00 2.54 -2.694925355e+00 -2.694925355e+00 2.56 -2.765970526e+00 -2.765970526e+00 2.58 -2.828722604e+00 -2.828722604e+00 2.60 -2.883676973e+00 -2.883676973e+00 2.62 -2.931304898e+00 -2.931304898e+00 2.64 -2.972054590e+00 -2.972054590e+00 2.66 -3.006352218e+00 -3.006352218e+00 2.68 -3.034602879e+00 -3.034602879e+00 2.70 -3.057191537e+00 -3.057191537e+00 2.72 -3.074483910e+00 -3.074483910e+00 2.74 -3.086827334e+00 -3.086827334e+00 2.76 -3.094551576e+00 -3.094551576e+00 2.78 -3.097969628e+00 -3.097969628e+00 2.80 -3.097378454e+00 -3.097378454e+00 2.82 -3.093059720e+00 -3.093059720e+00 2.84 -3.085280478e+00 -3.085280478e+00 2.86 -3.074293833e+00 -3.074293833e+00 2.88 -3.060339579e+00 -3.060339579e+00 2.90 -3.043644803e+00 -3.043644803e+00 2.92 -3.024424472e+00 -3.024424472e+00 2.94 -3.002881986e+00 -3.002881986e+00 2.96 -2.979209717e+00 -2.979209717e+00 2.98 -2.953589514e+00 -2.953589514e+00 3.00 -2.926193201e+00 -2.926193201e+00 3.02 -2.897183039e+00 -2.897183039e+00 3.04 -2.866712174e+00 -2.866712174e+00 3.06 -2.834925073e+00 -2.834925073e+00 3.08 -2.801957930e+00 -2.801957930e+00 3.10 -2.767939057e+00 -2.767939057e+00 3.12 -2.732989266e+00 -2.732989266e+00 3.14 -2.697222227e+00 -2.697222227e+00 3.16 -2.660744809e+00 -2.660744809e+00 3.18 -2.623657413e+00 -2.623657413e+00 3.20 -2.586054286e+00 -2.586054286e+00 3.22 -2.548023822e+00 -2.548023822e+00 3.24 -2.509648849e+00 -2.509648849e+00 3.26 -2.471006908e+00 -2.471006908e+00 3.28 -2.432170510e+00 -2.432170510e+00 3.30 -2.393207394e+00 -2.393207394e+00 3.32 -2.354180763e+00 -2.354180763e+00 3.34 -2.315149515e+00 -2.315149515e+00 3.36 -2.276168466e+00 -2.276168466e+00 3.38 -2.237288551e+00 -2.237288551e+00 3.40 -2.198557034e+00 -2.198557034e+00 3.42 -2.160017692e+00 -2.160017692e+00 3.44 -2.121711001e+00 -2.121711001e+00 3.46 -2.083674312e+00 -2.083674312e+00 3.48 -2.045942010e+00 -2.045942010e+00 3.50 -2.008545682e+00 -2.008545682e+00 3.52 -1.971514262e+00 -1.971514262e+00 3.54 -1.934874177e+00 -1.934874177e+00 3.56 -1.898649487e+00 -1.898649487e+00 3.58 -1.862862014e+00 -1.862862014e+00 3.60 -1.827531466e+00 -1.827531466e+00 3.62 -1.792675561e+00 -1.792675561e+00 3.64 -1.758310137e+00 -1.758310137e+00 3.66 -1.724449261e+00 -1.724449261e+00 3.68 -1.691105333e+00 -1.691105333e+00 3.70 -1.658289183e+00 -1.658289183e+00 3.72 -1.626010168e+00 -1.626010168e+00 3.74 -1.594276256e+00 -1.594276256e+00 3.76 -1.563094115e+00 -1.563094115e+00 3.78 -1.532469191e+00 -1.532469191e+00 3.80 -1.502405788e+00 -1.502405788e+00 3.82 -1.472907136e+00 -1.472907136e+00 3.84 -1.443975465e+00 -1.443975465e+00 3.86 -1.415612066e+00 -1.415612066e+00 3.88 -1.387817361e+00 -1.387817361e+00 3.90 -1.360590954e+00 -1.360590954e+00 3.92 -1.333931693e+00 -1.333931693e+00 3.94 -1.307837721e+00 -1.307837721e+00 3.96 -1.282306529e+00 -1.282306529e+00 3.98 -1.257334999e+00 -1.257334999e+00 4.00 -1.232919458e+00 -1.232919458e+00 4.02 -1.209055713e+00 -1.209055713e+00 4.04 -1.185739098e+00 -1.185739098e+00 4.06 -1.162964507e+00 -1.162964507e+00 4.08 -1.140726436e+00 -1.140726436e+00 4.10 -1.119019016e+00 -1.119019016e+00 4.12 -1.097836044e+00 -1.097836044e+00 4.14 -1.077171016e+00 -1.077171016e+00 4.16 -1.057017155e+00 -1.057017155e+00 4.18 -1.037367439e+00 -1.037367439e+00 4.20 -1.018214627e+00 -1.018214627e+00 4.22 -9.995512857e-01 -9.995512857e-01 4.24 -9.813698079e-01 -9.813698079e-01 4.26 -9.636624383e-01 -9.636624383e-01 4.28 -9.464212925e-01 -9.464212925e-01 4.30 -9.296383763e-01 -9.296383763e-01 4.32 -9.133056036e-01 -9.133056036e-01 4.34 -8.974148140e-01 -8.974148140e-01 4.36 -8.819577879e-01 -8.819577879e-01 4.38 -8.669262619e-01 -8.669262619e-01 4.40 -8.523119428e-01 -8.523119428e-01 4.42 -8.381065200e-01 -8.381065200e-01 4.44 -8.243016785e-01 -8.243016785e-01 4.46 -8.108891095e-01 -8.108891095e-01 4.48 -7.978605215e-01 -7.978605215e-01 4.50 -7.852076497e-01 -7.852076497e-01 4.52 -7.729222654e-01 -7.729222654e-01 4.54 -7.609961843e-01 -7.609961843e-01 4.56 -7.494212745e-01 -7.494212745e-01 4.58 -7.381894635e-01 -7.381894635e-01 4.60 -7.272927449e-01 -7.272927449e-01 4.62 -7.167231847e-01 -7.167231847e-01 4.64 -7.064729266e-01 -7.064729266e-01 4.66 -6.965341975e-01 -6.965341975e-01 4.68 -6.868993118e-01 -6.868993118e-01 4.70 -6.775606760e-01 -6.775606760e-01 4.72 -6.685107923e-01 -6.685107923e-01 4.74 -6.597422619e-01 -6.597422619e-01 4.76 -6.512526476e-01 -6.512526476e-01 4.78 -6.431348684e-01 -6.431348684e-01 4.80 -6.356996615e-01 -6.356996615e-01 4.82 -6.294297470e-01 -6.294297470e-01 4.84 -6.247429177e-01 -6.247429177e-01 4.86 -6.214016471e-01 -6.214016471e-01 4.88 -6.173646105e-01 -6.173646105e-01 4.90 -6.069566205e-01 -6.069566205e-01 4.92 -5.785510074e-01 -5.785510074e-01 4.94 -5.128344593e-01 -5.128344593e-01 4.96 -3.851179498e-01 -3.851179498e-01 4.98 -1.830397724e-01 -1.830397724e-01 5.00 -1.376723537e-22 -1.379207700e-22 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 0.000000000e+00 5.18 0.000000000e+00 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