# 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 = AlS2CuSMgS # 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 2.801086220e+02 2.801086220e+02 1.00 2.558059781e+02 2.558059781e+02 1.02 2.331192551e+02 2.331192551e+02 1.04 2.121249864e+02 2.121249864e+02 1.06 1.928315158e+02 1.928315158e+02 1.08 1.751994395e+02 1.751994395e+02 1.10 1.591571548e+02 1.591571548e+02 1.12 1.446125663e+02 1.446125663e+02 1.14 1.314618062e+02 1.314618062e+02 1.16 1.195956412e+02 1.195956412e+02 1.18 1.089040857e+02 1.089040857e+02 1.20 9.927964354e+01 9.927964354e+01 1.22 9.061950125e+01 9.061950125e+01 1.24 8.282693026e+01 8.282693026e+01 1.26 7.581209794e+01 7.581209794e+01 1.28 6.949244198e+01 6.949244198e+01 1.30 6.379273175e+01 6.379273175e+01 1.32 5.864490606e+01 5.864490606e+01 1.34 5.398776059e+01 5.398776059e+01 1.36 4.976653941e+01 4.976653941e+01 1.38 4.593246839e+01 4.593246839e+01 1.40 4.244226314e+01 4.244226314e+01 1.42 3.925763212e+01 3.925763212e+01 1.44 3.634478917e+01 3.634478917e+01 1.46 3.367398815e+01 3.367398815e+01 1.48 3.121908474e+01 3.121908474e+01 1.50 2.895712968e+01 2.895712968e+01 1.52 2.686799645e+01 2.686799645e+01 1.54 2.493404232e+01 2.493404232e+01 1.56 2.313980304e+01 2.313980304e+01 1.58 2.147171987e+01 2.147171987e+01 1.60 1.991789628e+01 1.991789628e+01 1.62 1.846788293e+01 1.846788293e+01 1.64 1.711248846e+01 1.711248846e+01 1.66 1.584361326e+01 1.584361326e+01 1.68 1.465410464e+01 1.465410464e+01 1.70 1.353763070e+01 1.353763070e+01 1.72 1.248857083e+01 1.248857083e+01 1.74 1.150192118e+01 1.150192118e+01 1.76 1.057321307e+01 1.057321307e+01 1.78 9.698442690e+00 9.698442690e+00 1.80 8.874010851e+00 8.874010851e+00 1.82 8.096671232e+00 8.096671232e+00 1.84 7.363486087e+00 7.363486087e+00 1.86 6.671788361e+00 6.671788361e+00 1.88 6.019149228e+00 6.019149228e+00 1.90 5.403350378e+00 5.403350378e+00 1.92 4.822360261e+00 4.822360261e+00 1.94 4.274313704e+00 4.274313704e+00 1.96 3.757494433e+00 3.757494433e+00 1.98 3.270319980e+00 3.270319980e+00 2.00 2.811328230e+00 2.811328230e+00 2.02 2.379154756e+00 2.379154756e+00 2.04 1.972501558e+00 1.972501558e+00 2.06 1.590114557e+00 1.590114557e+00 2.08 1.230792989e+00 1.230792989e+00 2.10 8.933962157e-01 8.933962157e-01 2.12 5.768407099e-01 5.768407099e-01 2.14 2.800972324e-01 2.800972324e-01 2.16 2.188243501e-03 2.188243501e-03 2.18 -2.578144821e-01 -2.578144821e-01 2.20 -5.007920860e-01 -5.007920860e-01 2.22 -7.275807178e-01 -7.275807178e-01 2.24 -9.389735069e-01 -9.389735069e-01 2.26 -1.135723204e+00 -1.135723204e+00 2.28 -1.318548097e+00 -1.318548097e+00 2.30 -1.488135795e+00 -1.488135795e+00 2.32 -1.645144515e+00 -1.645144515e+00 2.34 -1.790204204e+00 -1.790204204e+00 2.36 -1.923917641e+00 -1.923917641e+00 2.38 -2.046861487e+00 -2.046861487e+00 2.40 -2.159587304e+00 -2.159587304e+00 2.42 -2.262622534e+00 -2.262622534e+00 2.44 -2.356471449e+00 -2.356471449e+00 2.46 -2.441616057e+00 -2.441616057e+00 2.48 -2.518516989e+00 -2.518516989e+00 2.50 -2.587614339e+00 -2.587614339e+00 2.52 -2.649328482e+00 -2.649328482e+00 2.54 -2.704060863e+00 -2.704060863e+00 2.56 -2.752194752e+00 -2.752194752e+00 2.58 -2.794095973e+00 -2.794095973e+00 2.60 -2.830113608e+00 -2.830113608e+00 2.62 -2.860580670e+00 -2.860580670e+00 2.64 -2.885814756e+00 -2.885814756e+00 2.66 -2.906118670e+00 -2.906118670e+00 2.68 -2.921781030e+00 -2.921781030e+00 2.70 -2.933076839e+00 -2.933076839e+00 2.72 -2.940268050e+00 -2.940268050e+00 2.74 -2.943604093e+00 -2.943604093e+00 2.76 -2.943322396e+00 -2.943322396e+00 2.78 -2.939648873e+00 -2.939648873e+00 2.80 -2.932798402e+00 -2.932798402e+00 2.82 -2.922975279e+00 -2.922975279e+00 2.84 -2.910373654e+00 -2.910373654e+00 2.86 -2.895177954e+00 -2.895177954e+00 2.88 -2.877563290e+00 -2.877563290e+00 2.90 -2.857695875e+00 -2.857695875e+00 2.92 -2.835733628e+00 -2.835733628e+00 2.94 -2.811824711e+00 -2.811824711e+00 2.96 -2.786111276e+00 -2.786111276e+00 2.98 -2.758727226e+00 -2.758727226e+00 3.00 -2.729799190e+00 -2.729799190e+00 3.02 -2.699446818e+00 -2.699446818e+00 3.04 -2.667783058e+00 -2.667783058e+00 3.06 -2.634914416e+00 -2.634914416e+00 3.08 -2.600941202e+00 -2.600941202e+00 3.10 -2.565957758e+00 -2.565957758e+00 3.12 -2.530052675e+00 -2.530052675e+00 3.14 -2.493308991e+00 -2.493308991e+00 3.16 -2.455804370e+00 -2.455804370e+00 3.18 -2.417611271e+00 -2.417611271e+00 3.20 -2.378797094e+00 -2.378797094e+00 3.22 -2.339424304e+00 -2.339424304e+00 3.24 -2.299550538e+00 -2.299550538e+00 3.26 -2.259228686e+00 -2.259228686e+00 3.28 -2.218506941e+00 -2.218506941e+00 3.30 -2.177428825e+00 -2.177428825e+00 3.32 -2.136033169e+00 -2.136033169e+00 3.34 -2.094354053e+00 -2.094354053e+00 3.36 -2.052420695e+00 -2.052420695e+00 3.38 -2.010257264e+00 -2.010257264e+00 3.40 -1.967882623e+00 -1.967882623e+00 3.42 -1.925309951e+00 -1.925309951e+00 3.44 -1.882546239e+00 -1.882546239e+00 3.46 -1.839591599e+00 -1.839591599e+00 3.48 -1.796438326e+00 -1.796438326e+00 3.50 -1.753069631e+00 -1.753069631e+00 3.52 -1.709457902e+00 -1.709457902e+00 3.54 -1.665562294e+00 -1.665562294e+00 3.56 -1.621325336e+00 -1.621325336e+00 3.58 -1.576668046e+00 -1.576668046e+00 3.60 -1.531482722e+00 -1.531482722e+00 3.62 -1.485621943e+00 -1.485621943e+00 3.64 -1.438881112e+00 -1.438881112e+00 3.66 -1.390969369e+00 -1.390969369e+00 3.68 -1.341457939e+00 -1.341457939e+00 3.70 -1.289680583e+00 -1.289680583e+00 3.72 -1.234518887e+00 -1.234518887e+00 3.74 -1.173856051e+00 -1.173856051e+00 3.76 -1.102752123e+00 -1.102752123e+00 3.78 -1.002287062e+00 -1.002287062e+00 3.80 -7.921877523e-01 -7.921877523e-01 3.82 -7.418551801e-01 -7.418551801e-01 3.84 -7.011315067e-01 -7.011315067e-01 3.86 -6.648509425e-01 -6.648509425e-01 3.88 -6.314509402e-01 -6.314509402e-01 3.90 -6.001928764e-01 -6.001928764e-01 3.92 -5.706508808e-01 -5.706508808e-01 3.94 -5.425479686e-01 -5.425479686e-01 3.96 -5.156878113e-01 -5.156878113e-01 3.98 -4.899210431e-01 -4.899210431e-01 4.00 -4.651259726e-01 -4.651259726e-01 4.02 -4.411952538e-01 -4.411952538e-01 4.04 -4.180233125e-01 -4.180233125e-01 4.06 -3.954876564e-01 -3.954876564e-01 4.08 -3.734036771e-01 -3.734036771e-01 4.10 -3.513359132e-01 -3.513359132e-01 4.12 -3.246807550e-01 -3.246807550e-01 4.14 -3.057342557e-01 -3.057342557e-01 4.16 -2.877970121e-01 -2.877970121e-01 4.18 -2.706179893e-01 -2.706179893e-01 4.20 -2.541047636e-01 -2.541047636e-01 4.22 -2.382063989e-01 -2.382063989e-01 4.24 -2.228866944e-01 -2.228866944e-01 4.26 -2.081167144e-01 -2.081167144e-01 4.28 -1.938718413e-01 -1.938718413e-01 4.30 -1.801303519e-01 -1.801303519e-01 4.32 -1.668726293e-01 -1.668726293e-01 4.34 -1.540806799e-01 -1.540806799e-01 4.36 -1.417378145e-01 -1.417378145e-01 4.38 -1.298284254e-01 -1.298284254e-01 4.40 -1.183378229e-01 -1.183378229e-01 4.42 -1.072521115e-01 -1.072521115e-01 4.44 -9.655809319e-02 -9.655809319e-02 4.46 -8.624319008e-02 -8.624319008e-02 4.48 -7.629538140e-02 -7.629538140e-02 4.50 -6.670315150e-02 -6.670315150e-02 4.52 -5.745544613e-02 -5.745544613e-02 4.54 -4.854163535e-02 -4.854163535e-02 4.56 -3.995148182e-02 -3.995148182e-02 4.58 -3.167511329e-02 -3.167511329e-02 4.60 -2.370299868e-02 -2.370299868e-02 4.62 -1.602592707e-02 -1.602592707e-02 4.64 -8.634989102e-03 -8.634989102e-03 4.66 -1.521560491e-03 -1.521560491e-03 4.68 5.322712772e-03 5.322712772e-03 4.70 1.190592770e-02 1.190592770e-02 4.72 1.823593630e-02 1.823593630e-02 4.74 2.432035652e-02 2.432035652e-02 4.76 3.015745200e-02 3.015745200e-02 4.78 3.556374592e-02 3.556374592e-02 4.80 3.991816283e-02 3.991816283e-02 4.82 4.213585478e-02 4.213585478e-02 4.84 4.075479417e-02 4.075479417e-02 4.86 3.418142455e-02 3.418142455e-02 4.88 2.119652542e-02 2.119652542e-02 4.90 1.812315965e-03 1.812315965e-03 4.92 -2.150457640e-02 -2.150457640e-02 4.94 -4.246100133e-02 -4.246100133e-02 4.96 -5.028332491e-02 -5.028332491e-02 4.98 -3.281685404e-02 -3.281685404e-02 5.00 -1.306516896e-22 -1.316350833e-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 0.000000000e+00 0.000000000e+00 5.74 0.000000000e+00 0.000000000e+00 5.76 0.000000000e+00 0.000000000e+00 5.78 0.000000000e+00 0.000000000e+00 5.80 0.000000000e+00 0.000000000e+00 5.82 0.000000000e+00 0.000000000e+00 5.84 0.000000000e+00 0.000000000e+00 5.86 0.000000000e+00 0.000000000e+00 5.88 0.000000000e+00 0.000000000e+00 5.90 0.000000000e+00 0.000000000e+00 5.92 0.000000000e+00 0.000000000e+00 5.94 0.000000000e+00 0.000000000e+00 5.96 0.000000000e+00 0.000000000e+00 5.98 0.000000000e+00 0.000000000e+00 6.00 0.000000000e+00 0.000000000e+00