# 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 = AlS2FeSMgS # 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 2.576283298e+02 2.576283298e+02 1.00 2.342250574e+02 2.342250574e+02 1.02 2.127110054e+02 2.127110054e+02 1.04 1.930752156e+02 1.930752156e+02 1.06 1.752522905e+02 1.752522905e+02 1.08 1.591422737e+02 1.591422737e+02 1.10 1.446251706e+02 1.446251706e+02 1.12 1.315713744e+02 1.315713744e+02 1.14 1.198490019e+02 1.198490019e+02 1.16 1.093289885e+02 1.093289885e+02 1.18 9.988841035e+01 9.988841035e+01 1.20 9.141234305e+01 9.141234305e+01 1.22 8.379492668e+01 8.379492668e+01 1.24 7.693979297e+01 7.693979297e+01 1.26 7.076003491e+01 7.076003491e+01 1.28 6.517787570e+01 6.517787570e+01 1.30 6.012414860e+01 6.012414860e+01 1.32 5.553765331e+01 5.553765331e+01 1.34 5.136432113e+01 5.136432113e+01 1.36 4.755657254e+01 4.755657254e+01 1.38 4.407278782e+01 4.407278782e+01 1.40 4.087664745e+01 4.087664745e+01 1.42 3.793650842e+01 3.793650842e+01 1.44 3.522482928e+01 3.522482928e+01 1.46 3.271764887e+01 3.271764887e+01 1.48 3.039411760e+01 3.039411760e+01 1.50 2.823608030e+01 2.823608030e+01 1.52 2.622771232e+01 2.622771232e+01 1.54 2.435532597e+01 2.435532597e+01 1.56 2.260707928e+01 2.260707928e+01 1.58 2.097254136e+01 2.097254136e+01 1.60 1.944248228e+01 1.944248228e+01 1.62 1.800870522e+01 1.800870522e+01 1.64 1.666390339e+01 1.666390339e+01 1.66 1.540153833e+01 1.540153833e+01 1.68 1.421573685e+01 1.421573685e+01 1.70 1.310120367e+01 1.310120367e+01 1.72 1.205314730e+01 1.205314730e+01 1.74 1.106721741e+01 1.106721741e+01 1.76 1.013943463e+01 1.013943463e+01 1.78 9.266006060e+00 9.266006060e+00 1.80 8.443402530e+00 8.443402530e+00 1.82 7.668427121e+00 7.668427121e+00 1.84 6.938177795e+00 6.938177795e+00 1.86 6.250014005e+00 6.250014005e+00 1.88 5.601527820e+00 5.601527820e+00 1.90 4.990519003e+00 4.990519003e+00 1.92 4.414973396e+00 4.414973396e+00 1.94 3.873042763e+00 3.873042763e+00 1.96 3.363008985e+00 3.363008985e+00 1.98 2.883248892e+00 2.883248892e+00 2.00 2.432224671e+00 2.432224671e+00 2.02 2.008478259e+00 2.008478259e+00 2.04 1.610626366e+00 1.610626366e+00 2.06 1.237356032e+00 1.237356032e+00 2.08 8.874207337e-01 8.874207337e-01 2.10 5.596368715e-01 5.596368715e-01 2.12 2.528805715e-01 2.528805715e-01 2.14 -3.391523961e-02 -3.391523961e-02 2.16 -3.017635268e-01 -3.017635268e-01 2.18 -5.516256312e-01 -5.516256312e-01 2.20 -7.844136000e-01 -7.844136000e-01 2.22 -1.000992375e+00 -1.000992375e+00 2.24 -1.202181859e+00 -1.202181859e+00 2.26 -1.388759651e+00 -1.388759651e+00 2.28 -1.561467049e+00 -1.561467049e+00 2.30 -1.721012930e+00 -1.721012930e+00 2.32 -1.868075112e+00 -1.868075112e+00 2.34 -2.003301570e+00 -2.003301570e+00 2.36 -2.127311609e+00 -2.127311609e+00 2.38 -2.240697003e+00 -2.240697003e+00 2.40 -2.344023079e+00 -2.344023079e+00 2.42 -2.437829780e+00 -2.437829780e+00 2.44 -2.522632678e+00 -2.522632678e+00 2.46 -2.598923954e+00 -2.598923954e+00 2.48 -2.667173345e+00 -2.667173345e+00 2.50 -2.727829057e+00 -2.727829057e+00 2.52 -2.781318635e+00 -2.781318635e+00 2.54 -2.828049823e+00 -2.828049823e+00 2.56 -2.868411368e+00 -2.868411368e+00 2.58 -2.902773797e+00 -2.902773797e+00 2.60 -2.931490188e+00 -2.931490188e+00 2.62 -2.954896885e+00 -2.954896885e+00 2.64 -2.973314206e+00 -2.973314206e+00 2.66 -2.987047108e+00 -2.987047108e+00 2.68 -2.996385840e+00 -2.996385840e+00 2.70 -3.001606561e+00 -3.001606561e+00 2.72 -3.002971943e+00 -3.002971943e+00 2.74 -3.000731741e+00 -3.000731741e+00 2.76 -2.995123352e+00 -2.995123352e+00 2.78 -2.986372341e+00 -2.986372341e+00 2.80 -2.974692955e+00 -2.974692955e+00 2.82 -2.960288615e+00 -2.960288615e+00 2.84 -2.943352381e+00 -2.943352381e+00 2.86 -2.924067417e+00 -2.924067417e+00 2.88 -2.902607422e+00 -2.902607422e+00 2.90 -2.879137091e+00 -2.879137091e+00 2.92 -2.853813022e+00 -2.853813022e+00 2.94 -2.826788778e+00 -2.826788778e+00 2.96 -2.798228388e+00 -2.798228388e+00 2.98 -2.768301729e+00 -2.768301729e+00 3.00 -2.737174029e+00 -2.737174029e+00 3.02 -2.704979747e+00 -2.704979747e+00 3.04 -2.671771383e+00 -2.671771383e+00 3.06 -2.637431589e+00 -2.637431589e+00 3.08 -2.601937628e+00 -2.601937628e+00 3.10 -2.565658792e+00 -2.565658792e+00 3.12 -2.528686173e+00 -2.528686173e+00 3.14 -2.491102678e+00 -2.491102678e+00 3.16 -2.452986230e+00 -2.452986230e+00 3.18 -2.414410000e+00 -2.414410000e+00 3.20 -2.375442619e+00 -2.375442619e+00 3.22 -2.336148390e+00 -2.336148390e+00 3.24 -2.296587480e+00 -2.296587480e+00 3.26 -2.256816111e+00 -2.256816111e+00 3.28 -2.216886736e+00 -2.216886736e+00 3.30 -2.176848209e+00 -2.176848209e+00 3.32 -2.136745946e+00 -2.136745946e+00 3.34 -2.096622075e+00 -2.096622075e+00 3.36 -2.056515581e+00 -2.056515581e+00 3.38 -2.016462437e+00 -2.016462437e+00 3.40 -1.976495732e+00 -1.976495732e+00 3.42 -1.936645791e+00 -1.936645791e+00 3.44 -1.896940276e+00 -1.896940276e+00 3.46 -1.857404293e+00 -1.857404293e+00 3.48 -1.818060478e+00 -1.818060478e+00 3.50 -1.778929080e+00 -1.778929080e+00 3.52 -1.740028031e+00 -1.740028031e+00 3.54 -1.701373006e+00 -1.701373006e+00 3.56 -1.662977470e+00 -1.662977470e+00 3.58 -1.624852718e+00 -1.624852718e+00 3.60 -1.587007889e+00 -1.587007889e+00 3.62 -1.549449977e+00 -1.549449977e+00 3.64 -1.512183812e+00 -1.512183812e+00 3.66 -1.475212026e+00 -1.475212026e+00 3.68 -1.438534988e+00 -1.438534988e+00 3.70 -1.402150715e+00 -1.402150715e+00 3.72 -1.366054728e+00 -1.366054728e+00 3.74 -1.330239881e+00 -1.330239881e+00 3.76 -1.294696109e+00 -1.294696109e+00 3.78 -1.259410110e+00 -1.259410110e+00 3.80 -1.224364916e+00 -1.224364916e+00 3.82 -1.189539338e+00 -1.189539338e+00 3.84 -1.154907215e+00 -1.154907215e+00 3.86 -1.120436423e+00 -1.120436423e+00 3.88 -1.086087523e+00 -1.086087523e+00 3.90 -1.051811905e+00 -1.051811905e+00 3.92 -1.017549191e+00 -1.017549191e+00 3.94 -9.832234992e-01 -9.832234992e-01 3.96 -9.487379411e-01 -9.487379411e-01 3.98 -9.139662161e-01 -9.139662161e-01 4.00 -8.787392304e-01 -8.787392304e-01 4.02 -8.428226366e-01 -8.428226366e-01 4.04 -8.058764604e-01 -8.058764604e-01 4.06 -7.673754025e-01 -7.673754025e-01 4.08 -7.264279276e-01 -7.264279276e-01 4.10 -6.812444365e-01 -6.812444365e-01 4.12 -6.241086451e-01 -6.241086451e-01 4.14 -5.562396716e-01 -5.562396716e-01 4.16 -4.126208511e-01 -4.126208511e-01 4.18 -3.805372646e-01 -3.805372646e-01 4.20 -3.550400959e-01 -3.550400959e-01 4.22 -3.324974622e-01 -3.324974622e-01 4.24 -3.118780334e-01 -3.118780334e-01 4.26 -2.927025171e-01 -2.927025171e-01 4.28 -2.746968877e-01 -2.746968877e-01 4.30 -2.576843598e-01 -2.576843598e-01 4.32 -2.415413126e-01 -2.415413126e-01 4.34 -2.261761352e-01 -2.261761352e-01 4.36 -2.115178856e-01 -2.115178856e-01 4.38 -1.975096995e-01 -1.975096995e-01 4.40 -1.841047141e-01 -1.841047141e-01 4.42 -1.712634211e-01 -1.712634211e-01 4.44 -1.589518768e-01 -1.589518768e-01 4.46 -1.471404515e-01 -1.471404515e-01 4.48 -1.358029305e-01 -1.358029305e-01 4.50 -1.249158531e-01 -1.249158531e-01 4.52 -1.144580144e-01 -1.144580144e-01 4.54 -1.044100848e-01 -1.044100848e-01 4.56 -9.475431436e-02 -9.475431436e-02 4.58 -8.547429814e-02 -8.547429814e-02 4.60 -7.655478989e-02 -7.655478989e-02 4.62 -6.798155060e-02 -6.798155060e-02 4.64 -5.974122495e-02 -5.974122495e-02 4.66 -5.182123916e-02 -5.182123916e-02 4.68 -4.420971599e-02 -4.420971599e-02 4.70 -3.689540325e-02 -3.689540325e-02 4.72 -2.986761330e-02 -2.986761330e-02 4.74 -2.311617144e-02 -2.311617144e-02 4.76 -1.663904880e-02 -1.663904880e-02 4.78 -1.058802469e-02 -1.058802469e-02 4.80 -5.488020459e-03 -5.488020459e-03 4.82 -2.262683895e-03 -2.262683895e-03 4.84 -2.155712317e-03 -2.155712317e-03 4.86 -6.499448311e-03 -6.499448311e-03 4.88 -1.623497145e-02 -1.623497145e-02 4.90 -3.110020198e-02 -3.110020198e-02 4.92 -4.848244309e-02 -4.848244309e-02 4.94 -6.216998775e-02 -6.216998775e-02 4.96 -6.190410008e-02 -6.190410008e-02 4.98 -3.685047545e-02 -3.685047545e-02 5.00 -1.065183065e-22 -1.070692231e-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 0.000000000e+00 5.20 0.000000000e+00 0.000000000e+00 5.22 0.000000000e+00 0.000000000e+00 5.24 0.000000000e+00 0.000000000e+00 5.26 0.000000000e+00 0.000000000e+00 5.28 0.000000000e+00 0.000000000e+00 5.30 0.000000000e+00 0.000000000e+00 5.32 0.000000000e+00 0.000000000e+00 5.34 0.000000000e+00 0.000000000e+00 5.36 0.000000000e+00 0.000000000e+00 5.38 0.000000000e+00 0.000000000e+00 5.40 0.000000000e+00 0.000000000e+00 5.42 0.000000000e+00 0.000000000e+00 5.44 0.000000000e+00 0.000000000e+00 5.46 0.000000000e+00 0.000000000e+00 5.48 0.000000000e+00 0.000000000e+00 5.50 0.000000000e+00 0.000000000e+00 5.52 0.000000000e+00 0.000000000e+00 5.54 0.000000000e+00 0.000000000e+00 5.56 0.000000000e+00 0.000000000e+00 5.58 0.000000000e+00 0.000000000e+00 5.60 0.000000000e+00 0.000000000e+00 5.62 0.000000000e+00 0.000000000e+00 5.64 0.000000000e+00 0.000000000e+00 5.66 0.000000000e+00 0.000000000e+00 5.68 0.000000000e+00 0.000000000e+00 5.70 0.000000000e+00 0.000000000e+00 5.72 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