# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2023--Tramontina-D-R-Deluigi-O-R-Pinzon-R-et-al--Fe-Cu-Ni # implementation = 2023--Tramontina-D-R--Fe-Cu-Ni--LAMMPS--ipr1 # composition = CuFe2Ni # 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 2023-06-29 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 6.699917330e+02 6.699917330e+02 1.02 6.092760510e+02 6.092760510e+02 1.04 5.543129736e+02 5.543129736e+02 1.06 5.048048873e+02 5.048048873e+02 1.08 4.602856467e+02 4.602856467e+02 1.10 4.202163258e+02 4.202163258e+02 1.12 3.841048318e+02 3.841048318e+02 1.14 3.515039593e+02 3.515039593e+02 1.16 3.219941953e+02 3.219941953e+02 1.18 2.952504172e+02 2.952504172e+02 1.20 2.710350918e+02 2.710350918e+02 1.22 2.491138879e+02 2.491138879e+02 1.24 2.292228250e+02 2.292228250e+02 1.26 2.110976743e+02 2.110976743e+02 1.28 1.943622019e+02 1.943622019e+02 1.30 1.788058810e+02 1.788058810e+02 1.32 1.643609651e+02 1.643609651e+02 1.34 1.509347376e+02 1.509347376e+02 1.36 1.384781224e+02 1.384781224e+02 1.38 1.270288140e+02 1.270288140e+02 1.40 1.165984968e+02 1.165984968e+02 1.42 1.069608549e+02 1.069608549e+02 1.44 9.801005292e+01 9.801005292e+01 1.46 8.972305628e+01 8.972305628e+01 1.48 8.207866844e+01 8.207866844e+01 1.50 7.506039479e+01 7.506039479e+01 1.52 6.864999213e+01 6.864999213e+01 1.54 6.280326862e+01 6.280326862e+01 1.56 5.747075793e+01 5.747075793e+01 1.58 5.260545467e+01 5.260545467e+01 1.60 4.816476160e+01 4.816476160e+01 1.62 4.410956242e+01 4.410956242e+01 1.64 4.040182441e+01 4.040182441e+01 1.66 3.700290862e+01 3.700290862e+01 1.68 3.387851490e+01 3.387851490e+01 1.70 3.100642336e+01 3.100642336e+01 1.72 2.836202468e+01 2.836202468e+01 1.74 2.591451424e+01 2.591451424e+01 1.76 2.362344957e+01 2.362344957e+01 1.78 2.146084564e+01 2.146084564e+01 1.80 1.940329778e+01 1.940329778e+01 1.82 1.743164796e+01 1.743164796e+01 1.84 1.554027315e+01 1.554027315e+01 1.86 1.372691060e+01 1.372691060e+01 1.88 1.198798236e+01 1.198798236e+01 1.90 1.032378520e+01 1.032378520e+01 1.92 8.743749428e+00 8.743749428e+00 1.94 7.256633324e+00 7.256633324e+00 1.96 5.869975318e+00 5.869975318e+00 1.98 4.591339465e+00 4.591339465e+00 2.00 3.428344022e+00 3.428344022e+00 2.02 2.384973706e+00 2.384973706e+00 2.04 1.454859052e+00 1.454859052e+00 2.06 6.306884224e-01 6.306884224e-01 2.08 -9.453251357e-02 -9.453251357e-02 2.10 -7.276159514e-01 -7.276159514e-01 2.12 -1.276118230e+00 -1.276118230e+00 2.14 -1.748263695e+00 -1.748263695e+00 2.16 -2.152265557e+00 -2.152265557e+00 2.18 -2.496362451e+00 -2.496362451e+00 2.20 -2.789111535e+00 -2.789111535e+00 2.22 -3.038390885e+00 -3.038390885e+00 2.24 -3.248845921e+00 -3.248845921e+00 2.26 -3.424240306e+00 -3.424240306e+00 2.28 -3.567920129e+00 -3.567920129e+00 2.30 -3.683277014e+00 -3.683277014e+00 2.32 -3.773844514e+00 -3.773844514e+00 2.34 -3.843420776e+00 -3.843420776e+00 2.36 -3.895648250e+00 -3.895648250e+00 2.38 -3.933175172e+00 -3.933175172e+00 2.40 -3.957623113e+00 -3.957623113e+00 2.42 -3.970590271e+00 -3.970590271e+00 2.44 -3.973617827e+00 -3.973617827e+00 2.46 -3.968163825e+00 -3.968163825e+00 2.48 -3.955645043e+00 -3.955645043e+00 2.50 -3.937473255e+00 -3.937473255e+00 2.52 -3.914842018e+00 -3.914842018e+00 2.54 -3.888128175e+00 -3.888128175e+00 2.56 -3.857509242e+00 -3.857509242e+00 2.58 -3.823137402e+00 -3.823137402e+00 2.60 -3.785061881e+00 -3.785061881e+00 2.62 -3.743199996e+00 -3.743199996e+00 2.64 -3.697555113e+00 -3.697555113e+00 2.66 -3.648493157e+00 -3.648493157e+00 2.68 -3.596775690e+00 -3.596775690e+00 2.70 -3.542615715e+00 -3.542615715e+00 2.72 -3.486214911e+00 -3.486214911e+00 2.74 -3.427777980e+00 -3.427777980e+00 2.76 -3.367496315e+00 -3.367496315e+00 2.78 -3.305602495e+00 -3.305602495e+00 2.80 -3.242393057e+00 -3.242393057e+00 2.82 -3.178196511e+00 -3.178196511e+00 2.84 -3.113366603e+00 -3.113366603e+00 2.86 -3.048272202e+00 -3.048272202e+00 2.88 -2.983222470e+00 -2.983222470e+00 2.90 -2.918337212e+00 -2.918337212e+00 2.92 -2.853709919e+00 -2.853709919e+00 2.94 -2.789412531e+00 -2.789412531e+00 2.96 -2.725256975e+00 -2.725256975e+00 2.98 -2.661211271e+00 -2.661211271e+00 3.00 -2.597305704e+00 -2.597305704e+00 3.02 -2.533552155e+00 -2.533552155e+00 3.04 -2.469920488e+00 -2.469920488e+00 3.06 -2.406361400e+00 -2.406361400e+00 3.08 -2.342813603e+00 -2.342813603e+00 3.10 -2.279232254e+00 -2.279232254e+00 3.12 -2.215633606e+00 -2.215633606e+00 3.14 -2.152033293e+00 -2.152033293e+00 3.16 -2.088604350e+00 -2.088604350e+00 3.18 -2.025522435e+00 -2.025522435e+00 3.20 -1.962839356e+00 -1.962839356e+00 3.22 -1.900623491e+00 -1.900623491e+00 3.24 -1.839024368e+00 -1.839024368e+00 3.26 -1.778235094e+00 -1.778235094e+00 3.28 -1.718460364e+00 -1.718460364e+00 3.30 -1.659913279e+00 -1.659913279e+00 3.32 -1.602811816e+00 -1.602811816e+00 3.34 -1.547339109e+00 -1.547339109e+00 3.36 -1.493544422e+00 -1.493544422e+00 3.38 -1.441446784e+00 -1.441446784e+00 3.40 -1.391064402e+00 -1.391064402e+00 3.42 -1.342415316e+00 -1.342415316e+00 3.44 -1.295517208e+00 -1.295517208e+00 3.46 -1.250386943e+00 -1.250386943e+00 3.48 -1.207039489e+00 -1.207039489e+00 3.50 -1.165487013e+00 -1.165487013e+00 3.52 -1.125728921e+00 -1.125728921e+00 3.54 -1.087722592e+00 -1.087722592e+00 3.56 -1.051411043e+00 -1.051411043e+00 3.58 -1.016735701e+00 -1.016735701e+00 3.60 -9.836514249e-01 -9.836514249e-01 3.62 -9.521125250e-01 -9.521125250e-01 3.64 -9.220661537e-01 -9.220661537e-01 3.66 -8.934528844e-01 -8.934528844e-01 3.68 -8.662095452e-01 -8.662095452e-01 3.70 -8.402696038e-01 -8.402696038e-01 3.72 -8.155628803e-01 -8.155628803e-01 3.74 -7.920144711e-01 -7.920144711e-01 3.76 -7.695447486e-01 -7.695447486e-01 3.78 -7.480699833e-01 -7.480699833e-01 3.80 -7.275022031e-01 -7.275022031e-01 3.82 -7.077542438e-01 -7.077542438e-01 3.84 -6.887653271e-01 -6.887653271e-01 3.86 -6.704826502e-01 -6.704826502e-01 3.88 -6.528575329e-01 -6.528575329e-01 3.90 -6.358356842e-01 -6.358356842e-01 3.92 -6.193431368e-01 -6.193431368e-01 3.94 -6.033655088e-01 -6.033655088e-01 3.96 -5.877798482e-01 -5.877798482e-01 3.98 -5.725312195e-01 -5.725312195e-01 4.00 -5.575883743e-01 -5.575883743e-01 4.02 -5.428298777e-01 -5.428298777e-01 4.04 -5.282603218e-01 -5.282603218e-01 4.06 -5.139009494e-01 -5.139009494e-01 4.08 -4.997563360e-01 -4.997563360e-01 4.10 -4.858298270e-01 -4.858298270e-01 4.12 -4.721173771e-01 -4.721173771e-01 4.14 -4.586085714e-01 -4.586085714e-01 4.16 -4.452539684e-01 -4.452539684e-01 4.18 -4.318968826e-01 -4.318968826e-01 4.20 -4.184985718e-01 -4.184985718e-01 4.22 -4.050421582e-01 -4.050421582e-01 4.24 -3.915501840e-01 -3.915501840e-01 4.26 -3.780543560e-01 -3.780543560e-01 4.28 -3.645870194e-01 -3.645870194e-01 4.30 -3.511813162e-01 -3.511813162e-01 4.32 -3.378676977e-01 -3.378676977e-01 4.34 -3.246714191e-01 -3.246714191e-01 4.36 -3.116237293e-01 -3.116237293e-01 4.38 -2.987576696e-01 -2.987576696e-01 4.40 -2.861062519e-01 -2.861062519e-01 4.42 -2.737010168e-01 -2.737010168e-01 4.44 -2.615724105e-01 -2.615724105e-01 4.46 -2.497503086e-01 -2.497503086e-01 4.48 -2.382611969e-01 -2.382611969e-01 4.50 -2.271338187e-01 -2.271338187e-01 4.52 -2.163879691e-01 -2.163879691e-01 4.54 -2.060252530e-01 -2.060252530e-01 4.56 -1.960340696e-01 -1.960340696e-01 4.58 -1.864144499e-01 -1.864144499e-01 4.60 -1.771649585e-01 -1.771649585e-01 4.62 -1.682786524e-01 -1.682786524e-01 4.64 -1.597852454e-01 -1.597852454e-01 4.66 -1.516316029e-01 -1.516316029e-01 4.68 -1.437461863e-01 -1.437461863e-01 4.70 -1.364085230e-01 -1.364085230e-01 4.72 -1.298085773e-01 -1.298085773e-01 4.74 -1.240732307e-01 -1.240732307e-01 4.76 -1.192905118e-01 -1.192905118e-01 4.78 -1.151328382e-01 -1.151328382e-01 4.80 -1.113811654e-01 -1.113811654e-01 4.82 -1.075563076e-01 -1.075563076e-01 4.84 -1.035045907e-01 -1.035045907e-01 4.86 -9.914949563e-02 -9.914949563e-02 4.88 -9.443152844e-02 -9.443152844e-02 4.90 -8.930782241e-02 -8.930782241e-02 4.92 -8.372861328e-02 -8.372861328e-02 4.94 -7.772830226e-02 -7.772830226e-02 4.96 -7.146788958e-02 -7.146788958e-02 4.98 -6.509599792e-02 -6.509599792e-02 5.00 -5.874739904e-02 -5.874739904e-02 5.02 -5.254420496e-02 -5.254420496e-02 5.04 -4.659994144e-02 -4.659994144e-02 5.06 -4.100905432e-02 -4.100905432e-02 5.08 -3.584712230e-02 -3.584712230e-02 5.10 -3.116980716e-02 -3.116980716e-02 5.12 -2.701110501e-02 -2.701110501e-02 5.14 -2.338509696e-02 -2.338509696e-02 5.16 -2.028536994e-02 -2.028536994e-02 5.18 -1.768880409e-02 -1.768880409e-02 5.20 -1.555922322e-02 -1.555922322e-02 5.22 -1.385010452e-02 -1.385010452e-02 5.24 -1.250851036e-02 -1.250851036e-02 5.26 -1.147966143e-02 -1.147966143e-02 5.28 -1.070914361e-02 -1.070914361e-02 5.30 -1.014889882e-02 -1.014889882e-02 5.32 -9.755296122e-03 -9.755296122e-03 5.34 -9.489092027e-03 -9.489092027e-03 5.36 -9.318107965e-03 -9.318107965e-03 5.38 -9.214650091e-03 -9.214650091e-03 5.40 -9.156867149e-03 -9.156867149e-03 5.42 -9.128165360e-03 -9.128165360e-03 5.44 -9.116234208e-03 -9.116234208e-03 5.46 -9.112542465e-03 -9.112542465e-03 5.48 -9.111933587e-03 -9.111933587e-03 5.50 -9.111804246e-03 -9.111804246e-03 5.52 -9.111804250e-03 -9.111804250e-03 5.54 -9.111804250e-03 -9.111804250e-03 5.56 -9.111804250e-03 -9.111804250e-03 5.58 -9.111804250e-03 -9.111804250e-03 5.60 -9.111804250e-03 -9.111804250e-03 5.62 -9.111804250e-03 -9.111804250e-03 5.64 -9.111804250e-03 -9.111804250e-03 5.66 -9.111804250e-03 -9.111804250e-03 5.68 -9.111804250e-03 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