# 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 = AlS2FeSSiS # 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 3.467722839e+02 3.467722839e+02 1.00 3.178247994e+02 3.178247994e+02 1.02 2.912532819e+02 2.912532819e+02 1.04 2.669507759e+02 2.669507759e+02 1.06 2.447794681e+02 2.447794681e+02 1.08 2.245853849e+02 2.245853849e+02 1.10 2.062087312e+02 2.062087312e+02 1.12 1.894909616e+02 1.894909616e+02 1.14 1.742794440e+02 1.742794440e+02 1.16 1.604304309e+02 1.604304309e+02 1.18 1.478107208e+02 1.478107208e+02 1.20 1.362982424e+02 1.362982424e+02 1.22 1.257821274e+02 1.257821274e+02 1.24 1.161623855e+02 1.161623855e+02 1.26 1.073493182e+02 1.073493182e+02 1.28 9.926277829e+01 9.926277829e+01 1.30 9.183135796e+01 9.183135796e+01 1.32 8.499154623e+01 8.499154623e+01 1.34 7.868677598e+01 7.868677598e+01 1.36 7.286670343e+01 7.286670343e+01 1.38 6.748663590e+01 6.748663590e+01 1.40 6.250687035e+01 6.250687035e+01 1.42 5.789208892e+01 5.789208892e+01 1.44 5.361081686e+01 5.361081686e+01 1.46 4.963494287e+01 4.963494287e+01 1.48 4.593929645e+01 4.593929645e+01 1.50 4.250127819e+01 4.250127819e+01 1.52 3.930054261e+01 3.930054261e+01 1.54 3.631884175e+01 3.631884175e+01 1.56 3.353977595e+01 3.353977595e+01 1.58 3.094840691e+01 3.094840691e+01 1.60 2.853108010e+01 2.853108010e+01 1.62 2.627528421e+01 2.627528421e+01 1.64 2.416953115e+01 2.416953115e+01 1.66 2.220325312e+01 2.220325312e+01 1.68 2.036671442e+01 2.036671442e+01 1.70 1.865093506e+01 1.865093506e+01 1.72 1.704762447e+01 1.704762447e+01 1.74 1.554912361e+01 1.554912361e+01 1.76 1.414833688e+01 1.414833688e+01 1.78 1.283854754e+01 1.283854754e+01 1.80 1.161349287e+01 1.161349287e+01 1.82 1.046742898e+01 1.046742898e+01 1.84 9.395088397e+00 9.395088397e+00 1.86 8.391640552e+00 8.391640552e+00 1.88 7.452655895e+00 7.452655895e+00 1.90 6.574073391e+00 6.574073391e+00 1.92 5.752170828e+00 5.752170828e+00 1.94 4.983536305e+00 4.983536305e+00 1.96 4.265023804e+00 4.265023804e+00 1.98 3.593706233e+00 3.593706233e+00 2.00 2.966851524e+00 2.966851524e+00 2.02 2.381907922e+00 2.381907922e+00 2.04 1.836490839e+00 1.836490839e+00 2.06 1.328366369e+00 1.328366369e+00 2.08 8.554365400e-01 8.554365400e-01 2.10 4.157191462e-01 4.157191462e-01 2.12 7.338476315e-03 7.338476315e-03 2.14 -3.714805737e-01 -3.714805737e-01 2.16 -7.224180340e-01 -7.224180340e-01 2.18 -1.047064057e+00 -1.047064057e+00 2.20 -1.346923816e+00 -1.346923816e+00 2.22 -1.623422115e+00 -1.623422115e+00 2.24 -1.877907726e+00 -1.877907726e+00 2.26 -2.111657483e+00 -2.111657483e+00 2.28 -2.325880139e+00 -2.325880139e+00 2.30 -2.521720004e+00 -2.521720004e+00 2.32 -2.700260373e+00 -2.700260373e+00 2.34 -2.862526770e+00 -2.862526770e+00 2.36 -3.009490001e+00 -3.009490001e+00 2.38 -3.142069045e+00 -3.142069045e+00 2.40 -3.261133780e+00 -3.261133780e+00 2.42 -3.367507563e+00 -3.367507563e+00 2.44 -3.461969668e+00 -3.461969668e+00 2.46 -3.545257587e+00 -3.545257587e+00 2.48 -3.618069216e+00 -3.618069216e+00 2.50 -3.681061477e+00 -3.681061477e+00 2.52 -3.734843018e+00 -3.734843018e+00 2.54 -3.779988405e+00 -3.779988405e+00 2.56 -3.817043356e+00 -3.817043356e+00 2.58 -3.846526027e+00 -3.846526027e+00 2.60 -3.868928256e+00 -3.868928256e+00 2.62 -3.884716744e+00 -3.884716744e+00 2.64 -3.894334199e+00 -3.894334199e+00 2.66 -3.898200425e+00 -3.898200425e+00 2.68 -3.896713370e+00 -3.896713370e+00 2.70 -3.890250126e+00 -3.890250126e+00 2.72 -3.879167896e+00 -3.879167896e+00 2.74 -3.863804904e+00 -3.863804904e+00 2.76 -3.844481290e+00 -3.844481290e+00 2.78 -3.821499941e+00 -3.821499941e+00 2.80 -3.795147308e+00 -3.795147308e+00 2.82 -3.765694179e+00 -3.765694179e+00 2.84 -3.733396415e+00 -3.733396415e+00 2.86 -3.698495661e+00 -3.698495661e+00 2.88 -3.661220029e+00 -3.661220029e+00 2.90 -3.621784737e+00 -3.621784737e+00 2.92 -3.580392738e+00 -3.580392738e+00 2.94 -3.537235308e+00 -3.537235308e+00 2.96 -3.492492617e+00 -3.492492617e+00 2.98 -3.446334269e+00 -3.446334269e+00 3.00 -3.398919821e+00 -3.398919821e+00 3.02 -3.350399277e+00 -3.350399277e+00 3.04 -3.300913563e+00 -3.300913563e+00 3.06 -3.250594980e+00 -3.250594980e+00 3.08 -3.199567634e+00 -3.199567634e+00 3.10 -3.147947847e+00 -3.147947847e+00 3.12 -3.095844555e+00 -3.095844555e+00 3.14 -3.043359680e+00 -3.043359680e+00 3.16 -2.990588492e+00 -2.990588492e+00 3.18 -2.937619947e+00 -2.937619947e+00 3.20 -2.884537020e+00 -2.884537020e+00 3.22 -2.831417009e+00 -2.831417009e+00 3.24 -2.778331841e+00 -2.778331841e+00 3.26 -2.725348347e+00 -2.725348347e+00 3.28 -2.672528538e+00 -2.672528538e+00 3.30 -2.619929861e+00 -2.619929861e+00 3.32 -2.567605442e+00 -2.567605442e+00 3.34 -2.515604326e+00 -2.515604326e+00 3.36 -2.463971692e+00 -2.463971692e+00 3.38 -2.412749073e+00 -2.412749073e+00 3.40 -2.361974552e+00 -2.361974552e+00 3.42 -2.311682959e+00 -2.311682959e+00 3.44 -2.261906052e+00 -2.261906052e+00 3.46 -2.212672691e+00 -2.212672691e+00 3.48 -2.164009005e+00 -2.164009005e+00 3.50 -2.115938551e+00 -2.115938551e+00 3.52 -2.068482461e+00 -2.068482461e+00 3.54 -2.021659587e+00 -2.021659587e+00 3.56 -1.975486637e+00 -1.975486637e+00 3.58 -1.929978301e+00 -1.929978301e+00 3.60 -1.885147378e+00 -1.885147378e+00 3.62 -1.841004889e+00 -1.841004889e+00 3.64 -1.797560188e+00 -1.797560188e+00 3.66 -1.754821069e+00 -1.754821069e+00 3.68 -1.712793862e+00 -1.712793862e+00 3.70 -1.671483532e+00 -1.671483532e+00 3.72 -1.630893764e+00 -1.630893764e+00 3.74 -1.591027051e+00 -1.591027051e+00 3.76 -1.551884774e+00 -1.551884774e+00 3.78 -1.513467277e+00 -1.513467277e+00 3.80 -1.475773944e+00 -1.475773944e+00 3.82 -1.438803258e+00 -1.438803258e+00 3.84 -1.402552878e+00 -1.402552878e+00 3.86 -1.367019689e+00 -1.367019689e+00 3.88 -1.332199869e+00 -1.332199869e+00 3.90 -1.298088937e+00 -1.298088937e+00 3.92 -1.264681811e+00 -1.264681811e+00 3.94 -1.231972851e+00 -1.231972851e+00 3.96 -1.199955911e+00 -1.199955911e+00 3.98 -1.168624379e+00 -1.168624379e+00 4.00 -1.137971217e+00 -1.137971217e+00 4.02 -1.107989006e+00 -1.107989006e+00 4.04 -1.078669975e+00 -1.078669975e+00 4.06 -1.050006043e+00 -1.050006043e+00 4.08 -1.021988844e+00 -1.021988844e+00 4.10 -9.946097632e-01 -9.946097632e-01 4.12 -9.678596522e-01 -9.678596522e-01 4.14 -9.417157806e-01 -9.417157806e-01 4.16 -9.161148993e-01 -9.161148993e-01 4.18 -8.909434730e-01 -8.909434730e-01 4.20 -8.659851842e-01 -8.659851842e-01 4.22 -8.407613058e-01 -8.407613058e-01 4.24 -8.142337693e-01 -8.142337693e-01 4.26 -7.844634654e-01 -7.844634654e-01 4.28 -7.485129106e-01 -7.485129106e-01 4.30 -7.012821685e-01 -7.012821685e-01 4.32 -5.364307879e-01 -5.364307879e-01 4.34 -2.615762932e-01 -2.615762932e-01 4.36 -2.473612185e-01 -2.473612185e-01 4.38 -2.336364733e-01 -2.336364733e-01 4.40 -2.203851116e-01 -2.203851116e-01 4.42 -2.075910628e-01 -2.075910628e-01 4.44 -1.952390425e-01 -1.952390425e-01 4.46 -1.833144766e-01 -1.833144766e-01 4.48 -1.718034367e-01 -1.718034367e-01 4.50 -1.606925859e-01 -1.606925859e-01 4.52 -1.499691307e-01 -1.499691307e-01 4.54 -1.396207808e-01 -1.396207808e-01 4.56 -1.296357127e-01 -1.296357127e-01 4.58 -1.200025385e-01 -1.200025385e-01 4.60 -1.107102786e-01 -1.107102786e-01 4.62 -1.017483369e-01 -1.017483369e-01 4.64 -9.310647858e-02 -9.310647858e-02 4.66 -8.477481125e-02 -8.477481125e-02 4.68 -7.674376670e-02 -7.674376670e-02 4.70 -6.900408516e-02 -6.900408516e-02 4.72 -6.154680080e-02 -6.154680080e-02 4.74 -5.436322841e-02 -5.436322841e-02 4.76 -4.745817692e-02 -4.745817692e-02 4.78 -4.109735193e-02 -4.109735193e-02 4.80 -3.616290312e-02 -3.616290312e-02 4.82 -3.416386851e-02 -3.416386851e-02 4.84 -3.706909979e-02 -3.706909979e-02 4.86 -4.688143384e-02 -4.688143384e-02 4.88 -6.479326626e-02 -6.479326626e-02 4.90 -8.979243674e-02 -8.979243674e-02 4.92 -1.167386574e-01 -1.167386574e-01 4.94 -1.343677446e-01 -1.343677446e-01 4.96 -1.248903607e-01 -1.248903607e-01 4.98 -7.085676678e-02 -7.085676678e-02 5.00 -1.403027646e-22 -1.410872936e-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 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