# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2015--Purja-Pun-G-P-Yamakov-V-Mishin-Y--Ni-Al-Co # implementation = 2015--Purja-Pun-G-P--Ni-Al-Co--LAMMPS--ipr1 # composition = AlNi # 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 B1--NaCl--rock-s B1--NaCl--rock-s B2--CsCl B2--CsCl B3--ZnS--cubic-z B3--ZnS--cubic-z L1_0--AuCu L1_0--AuCu 0.50 nan nan nan nan nan nan nan nan 0.52 nan nan nan nan nan nan nan nan 0.54 nan nan nan nan nan nan nan nan 0.56 nan nan nan nan nan nan nan nan 0.58 nan nan nan nan nan nan nan nan 0.60 nan nan nan nan nan nan nan nan 0.62 nan nan nan nan nan nan nan nan 0.64 nan nan nan nan nan nan nan nan 0.66 nan nan nan nan nan nan nan nan 0.68 nan nan nan nan nan nan nan nan 0.70 nan nan nan nan nan nan nan nan 0.72 nan nan nan nan nan nan nan nan 0.74 nan nan nan nan nan nan nan nan 0.76 nan nan nan nan nan nan nan nan 0.78 nan nan nan nan nan nan nan nan 0.80 nan nan nan nan nan nan nan nan 0.82 nan nan nan nan nan nan nan nan 0.84 nan nan nan nan nan nan nan nan 0.86 nan nan nan nan 7.259772519e+04 7.259772519e+04 nan nan 0.88 nan nan nan nan 6.796139500e+04 6.796139500e+04 nan nan 0.90 nan nan nan nan 6.347993573e+04 6.347993573e+04 nan nan 0.92 nan nan nan nan 5.911445337e+04 5.911445337e+04 nan nan 0.94 nan nan nan nan 5.484129543e+04 5.484129543e+04 nan nan 0.96 nan nan nan nan 5.065028028e+04 5.065028028e+04 nan nan 0.98 nan nan nan nan 4.653825939e+04 4.653825939e+04 nan nan 1.00 6.338412020e+04 6.338412020e+04 nan nan 4.250363015e+04 4.250363015e+04 nan nan 1.02 5.754238233e+04 5.754238233e+04 nan nan 3.863664754e+04 3.863664754e+04 nan nan 1.04 5.213056444e+04 5.213056444e+04 nan nan 3.504491136e+04 3.504491136e+04 nan nan 1.06 4.712243290e+04 4.712243290e+04 nan nan 3.171451689e+04 3.171451689e+04 nan nan 1.08 4.249480677e+04 4.249480677e+04 nan nan 2.862981229e+04 2.862981229e+04 nan nan 1.10 3.822540435e+04 3.822540435e+04 nan nan 2.576873621e+04 2.576873621e+04 nan nan 1.12 3.429277415e+04 3.429277415e+04 4.547120948e+04 4.547120948e+04 2.312214339e+04 2.312214339e+04 4.537607740e+04 4.537607740e+04 1.14 3.067729209e+04 3.067729209e+04 4.064993335e+04 4.064993335e+04 2.068141922e+04 2.068141922e+04 4.055931884e+04 4.055931884e+04 1.16 2.736086778e+04 2.736086778e+04 3.622806277e+04 3.622806277e+04 1.843738080e+04 1.843738080e+04 3.614253879e+04 3.614253879e+04 1.18 2.432634418e+04 2.432634418e+04 3.218272904e+04 3.218272904e+04 1.638051115e+04 1.638051115e+04 3.210279424e+04 3.210279424e+04 1.20 2.155737550e+04 2.155737550e+04 2.849181006e+04 2.849181006e+04 1.450109739e+04 1.450109739e+04 2.841774754e+04 2.841774754e+04 1.22 1.903836655e+04 1.903836655e+04 2.513418808e+04 2.513418808e+04 1.278931485e+04 1.278931485e+04 2.506594694e+04 2.506594694e+04 1.24 1.675399009e+04 1.675399009e+04 2.208954800e+04 2.208954800e+04 1.123530227e+04 1.123530227e+04 2.202683242e+04 2.202683242e+04 1.26 1.468284526e+04 1.468284526e+04 1.933798527e+04 1.933798527e+04 9.829325665e+03 9.829325665e+03 1.928041174e+04 1.928041174e+04 1.28 1.280934626e+04 1.280934626e+04 1.686003874e+04 1.686003874e+04 8.561847579e+03 8.561847579e+03 1.680717817e+04 1.680717817e+04 1.30 1.112133705e+04 1.112133705e+04 1.463685663e+04 1.463685663e+04 7.423401672e+03 7.423401672e+03 1.458814794e+04 1.458814794e+04 1.32 9.606846203e+03 9.606846203e+03 1.265004239e+04 1.265004239e+04 6.404749106e+03 6.404749106e+03 1.260494712e+04 1.260494712e+04 1.34 8.254111030e+03 8.254111030e+03 1.088164559e+04 1.088164559e+04 5.497011113e+03 5.497011113e+03 1.083995045e+04 1.083995045e+04 1.36 7.051542758e+03 7.051542758e+03 9.312867005e+03 9.312867005e+03 4.691679325e+03 4.691679325e+03 9.276399194e+03 9.276399194e+03 1.38 5.987801743e+03 5.987801743e+03 7.922021701e+03 7.922021701e+03 3.980589261e+03 3.980589261e+03 7.896328842e+03 7.896328842e+03 1.40 5.051880289e+03 5.051880289e+03 6.695457288e+03 6.695457288e+03 3.355909690e+03 3.355909690e+03 6.678363624e+03 6.678363624e+03 1.42 4.233146712e+03 4.233146712e+03 5.620190601e+03 5.620190601e+03 2.810148663e+03 2.810148663e+03 5.609399873e+03 5.609399873e+03 1.44 3.521385182e+03 3.521385182e+03 4.683435189e+03 4.683435189e+03 2.336158206e+03 2.336158206e+03 4.677225902e+03 4.677225902e+03 1.46 2.906807745e+03 2.906807745e+03 3.872810550e+03 3.872810550e+03 1.927142475e+03 1.927142475e+03 3.869873705e+03 3.869873705e+03 1.48 2.380022853e+03 2.380022853e+03 3.176416605e+03 3.176416605e+03 1.576657895e+03 1.576657895e+03 3.175714894e+03 3.175714894e+03 1.50 1.931936225e+03 1.931936225e+03 2.582796687e+03 2.582796687e+03 1.278609086e+03 1.278609086e+03 2.583561501e+03 2.583561501e+03 1.52 1.553899465e+03 1.553899465e+03 2.081006770e+03 2.081006770e+03 1.027247517e+03 1.027247517e+03 2.082707533e+03 2.082707533e+03 1.54 1.237805039e+03 1.237805039e+03 1.660697121e+03 1.660697121e+03 8.171737486e+02 8.171737486e+02 1.662957575e+03 1.662957575e+03 1.56 9.760834399e+02 9.760834399e+02 1.312142647e+03 1.312142647e+03 6.433342488e+02 6.433342488e+02 1.314674757e+03 1.314674757e+03 1.58 7.616879238e+02 7.616879238e+02 1.026233937e+03 1.026233937e+03 5.010140844e+02 5.010140844e+02 1.028822484e+03 1.028822484e+03 1.60 5.880814843e+02 5.880814843e+02 7.944785057e+02 7.944785057e+02 3.858380206e+02 3.858380206e+02 7.969830296e+02 7.969830296e+02 1.62 4.492337204e+02 4.492337204e+02 6.089901091e+02 6.089901091e+02 2.937830548e+02 2.937830548e+02 6.113548197e+02 6.113548197e+02 1.64 3.396231080e+02 3.396231080e+02 4.624451116e+02 4.624451116e+02 2.211814250e+02 2.211814250e+02 4.647079852e+02 4.647079852e+02 1.66 2.542486947e+02 2.542486947e+02 3.481963704e+02 3.481963704e+02 1.647119048e+02 1.647119048e+02 3.503895878e+02 3.503895878e+02 1.68 1.886374215e+02 1.886374215e+02 2.602864140e+02 2.602864140e+02 1.213953218e+02 1.213953218e+02 2.624377837e+02 2.624377837e+02 1.70 1.388405254e+02 1.388405254e+02 1.934528246e+02 1.934528246e+02 8.859698961e+01 8.859698961e+01 1.955842578e+02 1.955842578e+02 1.72 1.014278515e+02 1.014278515e+02 1.431310025e+02 1.431310025e+02 6.402934095e+01 6.402934095e+01 1.452499930e+02 1.452499930e+02 1.74 7.348702492e+01 7.348702492e+01 1.054492846e+02 1.054492846e+02 4.575176779e+01 4.575176779e+01 1.075451791e+02 1.075451791e+02 1.76 5.262531454e+01 5.262531454e+01 7.722173709e+01 7.722173709e+01 3.216935826e+01 3.216935826e+01 7.927125433e+01 7.927125433e+01 1.78 3.696615846e+01 3.696615846e+01 5.594382613e+01 5.594382613e+01 2.203061092e+01 2.203061092e+01 5.792283153e+01 5.792283153e+01 1.80 2.514429533e+01 2.514429533e+01 3.979418452e+01 3.979418452e+01 1.442611155e+01 1.442611155e+01 4.168707388e+01 4.168707388e+01 1.82 1.628936209e+01 1.628936209e+01 2.761629723e+01 2.761629723e+01 8.777540812e+00 8.777540812e+00 2.941678715e+01 2.941678715e+01 1.84 9.824150721e+00 9.824150721e+00 1.864490552e+01 1.864490552e+01 4.701107895e+00 4.701107895e+00 2.034978288e+01 2.034978288e+01 1.86 5.256764198e+00 5.256764198e+00 1.222252808e+01 1.222252808e+01 1.866864587e+00 1.866864587e+00 1.382836251e+01 1.382836251e+01 1.88 2.156490862e+00 2.156490862e+00 7.769578429e+00 7.769578429e+00 -1.559096799e-02 -1.559096799e-02 9.274315414e+00 9.274315414e+00 1.90 1.484043198e-01 1.484043198e-01 4.782059009e+00 4.782059009e+00 -1.198402321e+00 -1.198402321e+00 6.188047514e+00 6.188047514e+00 1.92 -1.087890806e+00 -1.087890806e+00 2.831455070e+00 2.831455070e+00 -1.895764618e+00 -1.895764618e+00 4.146678810e+00 4.146678810e+00 1.94 -1.815838642e+00 -1.815838642e+00 1.566575990e+00 1.566575990e+00 -2.281294347e+00 -2.281294347e+00 2.802836477e+00 2.802836477e+00 1.96 -2.240991501e+00 -2.240991501e+00 7.138251233e-01 7.138251233e-01 -2.488294274e+00 -2.488294274e+00 1.883314786e+00 1.883314786e+00 1.98 -2.511023953e+00 -2.511023953e+00 7.681584586e-02 7.681584586e-02 -2.611453962e+00 -2.611453962e+00 1.189038274e+00 1.189038274e+00 2.00 -2.715955087e+00 -2.715955087e+00 -4.640215753e-01 -4.640215753e-01 -2.706756450e+00 -2.706756450e+00 5.972910531e-01 5.972910531e-01 2.02 -2.890478053e+00 -2.890478053e+00 -9.546505223e-01 -9.546505223e-01 -2.793903324e+00 -2.793903324e+00 6.137996659e-02 6.137996659e-02 2.04 -3.040421333e+00 -3.040421333e+00 -1.401826470e+00 -1.401826470e+00 -2.873964230e+00 -2.873964230e+00 -4.250536283e-01 -4.250536283e-01 2.06 -3.168753979e+00 -3.168753979e+00 -1.807292830e+00 -1.807292830e+00 -2.945903511e+00 -2.945903511e+00 -8.664662583e-01 -8.664662583e-01 2.08 -3.277864179e+00 -3.277864179e+00 -2.171176160e+00 -2.171176160e+00 -3.008257174e+00 -3.008257174e+00 -1.269156966e+00 -1.269156966e+00 2.10 -3.370000422e+00 -3.370000422e+00 -2.493340724e+00 -2.493340724e+00 -3.059765632e+00 -3.059765632e+00 -1.638808804e+00 -1.638808804e+00 2.12 -3.447630383e+00 -3.447630383e+00 -2.775850007e+00 -2.775850007e+00 -3.100460580e+00 -3.100460580e+00 -1.978417614e+00 -1.978417614e+00 2.14 -3.513252450e+00 -3.513252450e+00 -3.024208765e+00 -3.024208765e+00 -3.132349591e+00 -3.132349591e+00 -2.288910290e+00 -2.288910290e+00 2.16 -3.569684731e+00 -3.569684731e+00 -3.245932947e+00 -3.245932947e+00 -3.158643074e+00 -3.158643074e+00 -2.570847191e+00 -2.570847191e+00 2.18 -3.619641602e+00 -3.619641602e+00 -3.446961859e+00 -3.446961859e+00 -3.181810727e+00 -3.181810727e+00 -2.825331234e+00 -2.825331234e+00 2.20 -3.665518951e+00 -3.665518951e+00 -3.629413340e+00 -3.629413340e+00 -3.202424094e+00 -3.202424094e+00 -3.053856202e+00 -3.053856202e+00 2.22 -3.709416469e+00 -3.709416469e+00 -3.792712990e+00 -3.792712990e+00 -3.219745210e+00 -3.219745210e+00 -3.257944386e+00 -3.257944386e+00 2.24 -3.752624279e+00 -3.752624279e+00 -3.935940449e+00 -3.935940449e+00 -3.232937176e+00 -3.232937176e+00 -3.439216076e+00 -3.439216076e+00 2.26 -3.794653786e+00 -3.794653786e+00 -4.059235612e+00 -4.059235612e+00 -3.241813799e+00 -3.241813799e+00 -3.599221299e+00 -3.599221299e+00 2.28 -3.834436876e+00 -3.834436876e+00 -4.164025286e+00 -4.164025286e+00 -3.246742575e+00 -3.246742575e+00 -3.739420603e+00 -3.739420603e+00 2.30 -3.870399453e+00 -3.870399453e+00 -4.251673931e+00 -4.251673931e+00 -3.248020008e+00 -3.248020008e+00 -3.861692338e+00 -3.861692338e+00 2.32 -3.900466386e+00 -3.900466386e+00 -4.323512719e+00 -4.323512719e+00 -3.245862245e+00 -3.245862245e+00 -3.968047122e+00 -3.968047122e+00 2.34 -3.922571951e+00 -3.922571951e+00 -4.381128137e+00 -4.381128137e+00 -3.240522158e+00 -3.240522158e+00 -4.060746268e+00 -4.060746268e+00 2.36 -3.935396475e+00 -3.935396475e+00 -4.426332319e+00 -4.426332319e+00 -3.232265702e+00 -3.232265702e+00 -4.142066837e+00 -4.142066837e+00 2.38 -3.938546821e+00 -3.938546821e+00 -4.460729067e+00 -4.460729067e+00 -3.221331951e+00 -3.221331951e+00 -4.213646513e+00 -4.213646513e+00 2.40 -3.933340507e+00 -3.933340507e+00 -4.485430197e+00 -4.485430197e+00 -3.207897022e+00 -3.207897022e+00 -4.275641842e+00 -4.275641842e+00 2.42 -3.922735888e+00 -3.922735888e+00 -4.501410454e+00 -4.501410454e+00 -3.192097656e+00 -3.192097656e+00 -4.327275317e+00 -4.327275317e+00 2.44 -3.909859718e+00 -3.909859718e+00 -4.509506387e+00 -4.509506387e+00 -3.174064103e+00 -3.174064103e+00 -4.367953525e+00 -4.367953525e+00 2.46 -3.896371184e+00 -3.896371184e+00 -4.510413567e+00 -4.510413567e+00 -3.153948091e+00 -3.153948091e+00 -4.397768113e+00 -4.397768113e+00 2.48 -3.882176968e+00 -3.882176968e+00 -4.504794862e+00 -4.504794862e+00 -3.131965048e+00 -3.131965048e+00 -4.417654296e+00 -4.417654296e+00 2.50 -3.866293921e+00 -3.866293921e+00 -4.493097071e+00 -4.493097071e+00 -3.108290766e+00 -3.108290766e+00 -4.429042654e+00 -4.429042654e+00 2.52 -3.847811719e+00 -3.847811719e+00 -4.475710616e+00 -4.475710616e+00 -3.083069546e+00 -3.083069546e+00 -4.433215213e+00 -4.433215213e+00 2.54 -3.826328840e+00 -3.826328840e+00 -4.453176406e+00 -4.453176406e+00 -3.056427422e+00 -3.056427422e+00 -4.430952324e+00 -4.430952324e+00 2.56 -3.801995726e+00 -3.801995726e+00 -4.426085581e+00 -4.426085581e+00 -3.028455800e+00 -3.028455800e+00 -4.422584433e+00 -4.422584433e+00 2.58 -3.775119262e+00 -3.775119262e+00 -4.395040202e+00 -4.395040202e+00 -2.999194290e+00 -2.999194290e+00 -4.408270911e+00 -4.408270911e+00 2.60 -3.746030549e+00 -3.746030549e+00 -4.360667212e+00 -4.360667212e+00 -2.968719283e+00 -2.968719283e+00 -4.388338718e+00 -4.388338718e+00 2.62 -3.715114740e+00 -3.715114740e+00 -4.323573575e+00 -4.323573575e+00 -2.937134364e+00 -2.937134364e+00 -4.363386116e+00 -4.363386116e+00 2.64 -3.682679565e+00 -3.682679565e+00 -4.284219110e+00 -4.284219110e+00 -2.904543318e+00 -2.904543318e+00 -4.334177267e+00 -4.334177267e+00 2.66 -3.648892265e+00 -3.648892265e+00 -4.242879757e+00 -4.242879757e+00 -2.871002855e+00 -2.871002855e+00 -4.301499032e+00 -4.301499032e+00 2.68 -3.613911882e+00 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