# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2004--Zhou-X-W-Johnson-R-A-Wadley-H-N-G--Cu-Ag-Au-Ni-Pd-Pt-Al-Pb-Fe-Mo-Ta-W-Mg-Co-Ti-Zr # implementation = 2004--Zhou-X-W--Cu-Ag-Au-Ni-Pd-Pt-Al-Pb-Fe-Mo-Ta-W-Mg-Co-Ti-Zr--LAMMPS--ipr1 # composition = AuFe2Ti # 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 2024-04-11 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 nan nan 1.00 nan nan 1.02 nan nan 1.04 nan nan 1.06 nan nan 1.08 nan nan 1.10 nan nan 1.12 nan nan 1.14 nan nan 1.16 nan nan 1.18 nan nan 1.20 nan nan 1.22 nan nan 1.24 nan nan 1.26 nan nan 1.28 2.540605456e+02 2.540605456e+02 1.30 2.335046327e+02 2.335046327e+02 1.32 2.145835886e+02 2.145835886e+02 1.34 1.971579872e+02 1.971579872e+02 1.36 1.811031654e+02 1.811031654e+02 1.38 1.663073994e+02 1.663073994e+02 1.40 1.526695691e+02 1.526695691e+02 1.42 1.400970511e+02 1.400970511e+02 1.44 1.285045513e+02 1.285045513e+02 1.46 1.178139136e+02 1.178139136e+02 1.48 1.079541916e+02 1.079541916e+02 1.50 9.886126450e+01 9.886126450e+01 1.52 9.047677873e+01 9.047677873e+01 1.54 8.274670182e+01 8.274670182e+01 1.56 7.562007912e+01 7.562007912e+01 1.58 6.904848498e+01 6.904848498e+01 1.60 6.298616874e+01 6.298616874e+01 1.62 5.739053233e+01 5.739053233e+01 1.64 5.222258666e+01 5.222258666e+01 1.66 4.744720269e+01 4.744720269e+01 1.68 4.303309654e+01 4.303309654e+01 1.70 3.895255000e+01 3.895255000e+01 1.72 3.518329646e+01 3.518329646e+01 1.74 3.171615805e+01 3.171615805e+01 1.76 2.853096668e+01 2.853096668e+01 1.78 2.560682012e+01 2.560682012e+01 1.80 2.292397986e+01 2.292397986e+01 1.82 2.046376767e+01 2.046376767e+01 1.84 1.820860864e+01 1.820860864e+01 1.86 1.614211166e+01 1.614211166e+01 1.88 1.424908952e+01 1.424908952e+01 1.90 1.251548908e+01 1.251548908e+01 1.92 1.092826161e+01 1.092826161e+01 1.94 9.475236279e+00 9.475236279e+00 1.96 8.145046245e+00 8.145046245e+00 1.98 6.927118591e+00 6.927118591e+00 2.00 5.811697483e+00 5.811697483e+00 2.02 4.789864849e+00 4.789864849e+00 2.04 3.853543959e+00 3.853543959e+00 2.06 2.995486688e+00 2.995486688e+00 2.08 2.209244360e+00 2.209244360e+00 2.10 1.489115164e+00 1.489115164e+00 2.12 8.300628646e-01 8.300628646e-01 2.14 2.276110065e-01 2.276110065e-01 2.16 -3.222698898e-01 -3.222698898e-01 2.18 -8.232631536e-01 -8.232631536e-01 2.20 -1.278783488e+00 -1.278783488e+00 2.22 -1.692031201e+00 -1.692031201e+00 2.24 -2.066028669e+00 -2.066028669e+00 2.26 -2.403644803e+00 -2.403644803e+00 2.28 -2.707608894e+00 -2.707608894e+00 2.30 -2.980511879e+00 -2.980511879e+00 2.32 -3.224794534e+00 -3.224794534e+00 2.34 -3.442727251e+00 -3.442727251e+00 2.36 -3.636393199e+00 -3.636393199e+00 2.38 -3.807684294e+00 -3.807684294e+00 2.40 -3.958313923e+00 -3.958313923e+00 2.42 -4.089842139e+00 -4.089842139e+00 2.44 -4.203705277e+00 -4.203705277e+00 2.46 -4.301243476e+00 -4.301243476e+00 2.48 -4.383738361e+00 -4.383738361e+00 2.50 -4.452449699e+00 -4.452449699e+00 2.52 -4.508456439e+00 -4.508456439e+00 2.54 -4.552792656e+00 -4.552792656e+00 2.56 -4.586461287e+00 -4.586461287e+00 2.58 -4.610424645e+00 -4.610424645e+00 2.60 -4.625593533e+00 -4.625593533e+00 2.62 -4.632806042e+00 -4.632806042e+00 2.64 -4.632789411e+00 -4.632789411e+00 2.66 -4.626033775e+00 -4.626033775e+00 2.68 -4.612930608e+00 -4.612930608e+00 2.70 -4.593854177e+00 -4.593854177e+00 2.72 -4.569159082e+00 -4.569159082e+00 2.74 -4.539162592e+00 -4.539162592e+00 2.76 -4.504168034e+00 -4.504168034e+00 2.78 -4.464469818e+00 -4.464469818e+00 2.80 -4.420350233e+00 -4.420350233e+00 2.82 -4.372090002e+00 -4.372090002e+00 2.84 -4.319972783e+00 -4.319972783e+00 2.86 -4.264180751e+00 -4.264180751e+00 2.88 -4.204659781e+00 -4.204659781e+00 2.90 -4.141402218e+00 -4.141402218e+00 2.92 -4.074485500e+00 -4.074485500e+00 2.94 -4.004057147e+00 -4.004057147e+00 2.96 -3.930320373e+00 -3.930320373e+00 2.98 -3.853521459e+00 -3.853521459e+00 3.00 -3.773939169e+00 -3.773939169e+00 3.02 -3.691875479e+00 -3.691875479e+00 3.04 -3.607646262e+00 -3.607646262e+00 3.06 -3.521571369e+00 -3.521571369e+00 3.08 -3.433964012e+00 -3.433964012e+00 3.10 -3.345122222e+00 -3.345122222e+00 3.12 -3.255323956e+00 -3.255323956e+00 3.14 -3.164827881e+00 -3.164827881e+00 3.16 -3.073879015e+00 -3.073879015e+00 3.18 -2.982718332e+00 -2.982718332e+00 3.20 -2.891593031e+00 -2.891593031e+00 3.22 -2.800765034e+00 -2.800765034e+00 3.24 -2.710515555e+00 -2.710515555e+00 3.26 -2.621144574e+00 -2.621144574e+00 3.28 -2.532965032e+00 -2.532965032e+00 3.30 -2.446292559e+00 -2.446292559e+00 3.32 -2.361432259e+00 -2.361432259e+00 3.34 -2.278664536e+00 -2.278664536e+00 3.36 -2.198232071e+00 -2.198232071e+00 3.38 -2.120329756e+00 -2.120329756e+00 3.40 -2.045098811e+00 -2.045098811e+00 3.42 -1.972625701e+00 -1.972625701e+00 3.44 -1.902945292e+00 -1.902945292e+00 3.46 -1.836047745e+00 -1.836047745e+00 3.48 -1.771887521e+00 -1.771887521e+00 3.50 -1.710393134e+00 -1.710393134e+00 3.52 -1.651476233e+00 -1.651476233e+00 3.54 -1.595038926e+00 -1.595038926e+00 3.56 -1.540978764e+00 -1.540978764e+00 3.58 -1.489191386e+00 -1.489191386e+00 3.60 -1.439571368e+00 -1.439571368e+00 3.62 -1.392012118e+00 -1.392012118e+00 3.64 -1.346405689e+00 -1.346405689e+00 3.66 -1.302643133e+00 -1.302643133e+00 3.68 -1.260615566e+00 -1.260615566e+00 3.70 -1.220215835e+00 -1.220215835e+00 3.72 -1.181340397e+00 -1.181340397e+00 3.74 -1.143891061e+00 -1.143891061e+00 3.76 -1.107776320e+00 -1.107776320e+00 3.78 -1.072912153e+00 -1.072912153e+00 3.80 -1.039222299e+00 -1.039222299e+00 3.82 -1.006638101e+00 -1.006638101e+00 3.84 -9.750980330e-01 -9.750980330e-01 3.86 -9.445470303e-01 -9.445470303e-01 3.88 -9.149357324e-01 -9.149357324e-01 3.90 -8.862197050e-01 -8.862197050e-01 3.92 -8.583586783e-01 -8.583586783e-01 3.94 -8.313159779e-01 -8.313159779e-01 3.96 -8.050577896e-01 -8.050577896e-01 3.98 -7.795527896e-01 -7.795527896e-01 4.00 -7.547717348e-01 -7.547717348e-01 4.02 -7.306871808e-01 -7.306871808e-01 4.04 -7.072732937e-01 -7.072732937e-01 4.06 -6.845057513e-01 -6.845057513e-01 4.08 -6.623617256e-01 -6.623617256e-01 4.10 -6.408198639e-01 -6.408198639e-01 4.12 -6.198607192e-01 -6.198607192e-01 4.14 -5.994664208e-01 -5.994664208e-01 4.16 -5.796212090e-01 -5.796212090e-01 4.18 -5.603115263e-01 -5.603115263e-01 4.20 -5.415261617e-01 -5.415261617e-01 4.22 -5.232563183e-01 -5.232563183e-01 4.24 -5.054955620e-01 -5.054955620e-01 4.26 -4.882396211e-01 -4.882396211e-01 4.28 -4.714860159e-01 -4.714860159e-01 4.30 -4.552335190e-01 -4.552335190e-01 4.32 -4.394814770e-01 -4.394814770e-01 4.34 -4.242290431e-01 -4.242290431e-01 4.36 -4.094743976e-01 -4.094743976e-01 4.38 -3.952140355e-01 -3.952140355e-01 4.40 -3.814421963e-01 -3.814421963e-01 4.42 -3.681504948e-01 -3.681504948e-01 4.44 -3.553277757e-01 -3.553277757e-01 4.46 -3.429601871e-01 -3.429601871e-01 4.48 -3.310312319e-01 -3.310312319e-01 4.50 -3.195225688e-01 -3.195225688e-01 4.52 -3.084144838e-01 -3.084144838e-01 4.54 -2.976860882e-01 -2.976860882e-01 4.56 -2.873158254e-01 -2.873158254e-01 4.58 -2.772819207e-01 -2.772819207e-01 4.60 -2.675627587e-01 -2.675627587e-01 4.62 -2.581371890e-01 -2.581371890e-01 4.64 -2.489847704e-01 -2.489847704e-01 4.66 -2.400859657e-01 -2.400859657e-01 4.68 -2.314223061e-01 -2.314223061e-01 4.70 -2.229765401e-01 -2.229765401e-01 4.72 -2.147327824e-01 -2.147327824e-01 4.74 -2.066766726e-01 -2.066766726e-01 4.76 -1.987955517e-01 -1.987955517e-01 4.78 -1.910786560e-01 -1.910786560e-01 4.80 -1.835172822e-01 -1.835172822e-01 4.82 -1.761051753e-01 -1.761051753e-01 4.84 -1.688384463e-01 -1.688384463e-01 4.86 -1.617159248e-01 -1.617159248e-01 4.88 -1.547392000e-01 -1.547392000e-01 4.90 -1.479126190e-01 -1.479126190e-01 4.92 -1.412431611e-01 -1.412431611e-01 4.94 -1.347401687e-01 -1.347401687e-01 4.96 -1.284149206e-01 -1.284149206e-01 4.98 -1.222800561e-01 -1.222800561e-01 5.00 -1.163488696e-01 -1.163488696e-01 5.02 -1.106345199e-01 -1.106345199e-01 5.04 -1.051492105e-01 -1.051492105e-01 5.06 -9.990340894e-02 -9.990340894e-02 5.08 -9.490511798e-02 -9.490511798e-02 5.10 -9.015934639e-02 -9.015934639e-02 5.12 -8.566808347e-02 -8.566808347e-02 5.14 -8.142998022e-02 -8.142998022e-02 5.16 -7.744045024e-02 -7.744045024e-02 5.18 -7.369196681e-02 -7.369196681e-02 5.20 -7.017449159e-02 -7.017449159e-02 5.22 -6.687598220e-02 -6.687598220e-02 5.24 -6.378292734e-02 -6.378292734e-02 5.26 -6.088086592e-02 -6.088086592e-02 5.28 -5.815485800e-02 -5.815485800e-02 5.30 -5.558988712e-02 -5.558988712e-02 5.32 -5.317118500e-02 -5.317118500e-02 5.34 -5.088447858e-02 -5.088447858e-02 5.36 -4.871616550e-02 -4.871616550e-02 5.38 -4.665342862e-02 -4.665342862e-02 5.40 -4.468430139e-02 -4.468430139e-02 5.42 -4.279769683e-02 -4.279769683e-02 5.44 -4.098341167e-02 -4.098341167e-02 5.46 -3.923211612e-02 -3.923211612e-02 5.48 -3.753533813e-02 -3.753533813e-02 5.50 -3.588544909e-02 -3.588544909e-02 5.52 -3.427565620e-02 -3.427565620e-02 5.54 -3.270000526e-02 -3.270000526e-02 5.56 -3.115339510e-02 -3.115339510e-02 5.58 -2.963160303e-02 -2.963160303e-02 5.60 -2.813132098e-02 -2.813132098e-02 5.62 -2.665019673e-02 -2.665019673e-02 5.64 -2.518687431e-02 -2.518687431e-02 5.66 -2.374102615e-02 -2.374102615e-02 5.68 -2.231336755e-02 -2.231336755e-02 5.70 -2.090564408e-02 -2.090564408e-02 5.72 -1.952058262e-02 -1.952058262e-02 5.74 -1.816179921e-02 -1.816179921e-02 5.76 -1.683365934e-02 -1.683365934e-02 5.78 -1.554087138e-02 -1.554087138e-02 5.80 -1.428860615e-02 -1.428860615e-02 5.82 -1.308234261e-02 -1.308234261e-02 5.84 -1.192736271e-02 -1.192736271e-02 5.86 -1.082849151e-02 -1.082849151e-02 5.88 -9.789865494e-03 -9.789865494e-03 5.90 -8.814746278e-03 -8.814746278e-03 5.92 -7.905392583e-03 -7.905392583e-03 5.94 -7.062996574e-03 -7.062996574e-03 5.96 -6.287684235e-03 -6.287684235e-03 5.98 -5.578573224e-03 -5.578573224e-03 6.00 -4.933877168e-03 -4.933877168e-03