# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2025--Sharifi-H-Wick-C-D--Cu-Fe-Mn # implementation = 2025--Sharifi-H--Cu-Fe-Mn--LAMMPS--ipr1 # composition = CuFe2Mn # 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 2025-07-01 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 4.217294984e+02 4.217294984e+02 1.00 3.732847377e+02 3.732847377e+02 1.02 3.290743982e+02 3.290743982e+02 1.04 2.891343584e+02 2.891343584e+02 1.06 2.533573510e+02 2.533573510e+02 1.08 2.215402303e+02 2.215402303e+02 1.10 1.934196754e+02 1.934196754e+02 1.12 1.686987720e+02 1.686987720e+02 1.14 1.470664887e+02 1.470664887e+02 1.16 1.282116375e+02 1.282116375e+02 1.18 1.118325703e+02 1.118325703e+02 1.20 9.764363155e+01 9.764363155e+01 1.22 8.537915659e+01 8.537915659e+01 1.24 7.479564048e+01 7.479564048e+01 1.26 6.567256386e+01 6.567256386e+01 1.28 5.781225634e+01 5.781225634e+01 1.30 5.103906905e+01 5.103906905e+01 1.32 4.519811224e+01 4.519811224e+01 1.34 4.015377215e+01 4.015377215e+01 1.36 3.578808380e+01 3.578808380e+01 1.38 3.199904237e+01 3.199904237e+01 1.40 2.869893007e+01 2.869893007e+01 1.42 2.581270396e+01 2.581270396e+01 1.44 2.327647829e+01 2.327647829e+01 1.46 2.103611803e+01 2.103611803e+01 1.48 1.904595195e+01 1.904595195e+01 1.50 1.726761019e+01 1.726761019e+01 1.52 1.566898666e+01 1.566898666e+01 1.54 1.422332001e+01 1.422332001e+01 1.56 1.290838090e+01 1.290838090e+01 1.58 1.170576477e+01 1.170576477e+01 1.60 1.060027558e+01 1.060027558e+01 1.62 9.579403175e+00 9.579403175e+00 1.64 8.632875673e+00 8.632875673e+00 1.66 7.752273391e+00 7.752273391e+00 1.68 6.930703881e+00 6.930703881e+00 1.70 6.162528384e+00 6.162528384e+00 1.72 5.443127377e+00 5.443127377e+00 1.74 4.768662542e+00 4.768662542e+00 1.76 4.135887529e+00 4.135887529e+00 1.78 3.542032514e+00 3.542032514e+00 1.80 2.984712215e+00 2.984712215e+00 1.82 2.461827182e+00 2.461827182e+00 1.84 1.971506687e+00 1.971506687e+00 1.86 1.512064086e+00 1.512064086e+00 1.88 1.081948295e+00 1.081948295e+00 1.90 6.797233450e-01 6.797233450e-01 1.92 3.040472638e-01 3.040472638e-01 1.94 -4.636019321e-02 -4.636019321e-02 1.96 -3.727310756e-01 -3.727310756e-01 1.98 -6.762504567e-01 -6.762504567e-01 2.00 -9.580574011e-01 -9.580574011e-01 2.02 -1.219246024e+00 -1.219246024e+00 2.04 -1.460866561e+00 -1.460866561e+00 2.06 -1.683926520e+00 -1.683926520e+00 2.08 -1.889391852e+00 -1.889391852e+00 2.10 -2.078188134e+00 -2.078188134e+00 2.12 -2.251201791e+00 -2.251201791e+00 2.14 -2.409280971e+00 -2.409280971e+00 2.16 -2.553235607e+00 -2.553235607e+00 2.18 -2.683840085e+00 -2.683840085e+00 2.20 -2.801834933e+00 -2.801834933e+00 2.22 -2.907927953e+00 -2.907927953e+00 2.24 -3.002795345e+00 -3.002795345e+00 2.26 -3.087082808e+00 -3.087082808e+00 2.28 -3.161406633e+00 -3.161406633e+00 2.30 -3.226354780e+00 -3.226354780e+00 2.32 -3.282487922e+00 -3.282487922e+00 2.34 -3.330340487e+00 -3.330340487e+00 2.36 -3.370421655e+00 -3.370421655e+00 2.38 -3.403216339e+00 -3.403216339e+00 2.40 -3.429186150e+00 -3.429186150e+00 2.42 -3.448773954e+00 -3.448773954e+00 2.44 -3.462411402e+00 -3.462411402e+00 2.46 -3.470509320e+00 -3.470509320e+00 2.48 -3.473456454e+00 -3.473456454e+00 2.50 -3.471620531e+00 -3.471620531e+00 2.52 -3.465349276e+00 -3.465349276e+00 2.54 -3.454971380e+00 -3.454971380e+00 2.56 -3.440797422e+00 -3.440797422e+00 2.58 -3.423120756e+00 -3.423120756e+00 2.60 -3.402218349e+00 -3.402218349e+00 2.62 -3.378351583e+00 -3.378351583e+00 2.64 -3.351767024e+00 -3.351767024e+00 2.66 -3.322697148e+00 -3.322697148e+00 2.68 -3.291361040e+00 -3.291361040e+00 2.70 -3.257965058e+00 -3.257965058e+00 2.72 -3.222703463e+00 -3.222703463e+00 2.74 -3.185759028e+00 -3.185759028e+00 2.76 -3.147303608e+00 -3.147303608e+00 2.78 -3.107498695e+00 -3.107498695e+00 2.80 -3.066495937e+00 -3.066495937e+00 2.82 -3.024437638e+00 -3.024437638e+00 2.84 -2.981457237e+00 -2.981457237e+00 2.86 -2.937679758e+00 -2.937679758e+00 2.88 -2.893222248e+00 -2.893222248e+00 2.90 -2.848194182e+00 -2.848194182e+00 2.92 -2.802697866e+00 -2.802697866e+00 2.94 -2.756828804e+00 -2.756828804e+00 2.96 -2.710676062e+00 -2.710676062e+00 2.98 -2.664322603e+00 -2.664322603e+00 3.00 -2.617845620e+00 -2.617845620e+00 3.02 -2.571427587e+00 -2.571427587e+00 3.04 -2.526499902e+00 -2.526499902e+00 3.06 -2.483587548e+00 -2.483587548e+00 3.08 -2.437239797e+00 -2.437239797e+00 3.10 -2.391007395e+00 -2.391007395e+00 3.12 -2.345010173e+00 -2.345010173e+00 3.14 -2.299292940e+00 -2.299292940e+00 3.16 -2.253896828e+00 -2.253896828e+00 3.18 -2.208859497e+00 -2.208859497e+00 3.20 -2.164215340e+00 -2.164215340e+00 3.22 -2.119995670e+00 -2.119995670e+00 3.24 -2.076228902e+00 -2.076228902e+00 3.26 -2.032940725e+00 -2.032940725e+00 3.28 -1.990154267e+00 -1.990154267e+00 3.30 -1.947890248e+00 -1.947890248e+00 3.32 -1.906167127e+00 -1.906167127e+00 3.34 -1.865001248e+00 -1.865001248e+00 3.36 -1.824406966e+00 -1.824406966e+00 3.38 -1.784396776e+00 -1.784396776e+00 3.40 -1.744981437e+00 -1.744981437e+00 3.42 -1.706170076e+00 -1.706170076e+00 3.44 -1.667970306e+00 -1.667970306e+00 3.46 -1.630388321e+00 -1.630388321e+00 3.48 -1.593428994e+00 -1.593428994e+00 3.50 -1.557095970e+00 -1.557095970e+00 3.52 -1.521391752e+00 -1.521391752e+00 3.54 -1.486317781e+00 -1.486317781e+00 3.56 -1.451874515e+00 -1.451874515e+00 3.58 -1.418061501e+00 -1.418061501e+00 3.60 -1.384877444e+00 -1.384877444e+00 3.62 -1.352320273e+00 -1.352320273e+00 3.64 -1.320387200e+00 -1.320387200e+00 3.66 -1.289074780e+00 -1.289074780e+00 3.68 -1.258378964e+00 -1.258378964e+00 3.70 -1.228295153e+00 -1.228295153e+00 3.72 -1.198818240e+00 -1.198818240e+00 3.74 -1.169942664e+00 -1.169942664e+00 3.76 -1.141662444e+00 -1.141662444e+00 3.78 -1.113971225e+00 -1.113971225e+00 3.80 -1.086862313e+00 -1.086862313e+00 3.82 -1.060328711e+00 -1.060328711e+00 3.84 -1.034363152e+00 -1.034363152e+00 3.86 -1.008958127e+00 -1.008958127e+00 3.88 -9.841059198e-01 -9.841059198e-01 3.90 -9.597986292e-01 -9.597986292e-01 3.92 -9.360281958e-01 -9.360281958e-01 3.94 -9.127864255e-01 -9.127864255e-01 3.96 -8.900650114e-01 -8.900650114e-01 3.98 -8.678555544e-01 -8.678555544e-01 4.00 -8.461495820e-01 -8.461495820e-01 4.02 -8.249385663e-01 -8.249385663e-01 4.04 -8.042139398e-01 -8.042139398e-01 4.06 -7.839671113e-01 -7.839671113e-01 4.08 -7.641894797e-01 -7.641894797e-01 4.10 -7.448724468e-01 -7.448724468e-01 4.12 -7.260074298e-01 -7.260074298e-01 4.14 -7.075858718e-01 -7.075858718e-01 4.16 -6.895992526e-01 -6.895992526e-01 4.18 -6.720390974e-01 -6.720390974e-01 4.20 -6.548969859e-01 -6.548969859e-01 4.22 -6.381645598e-01 -6.381645598e-01 4.24 -6.218335302e-01 -6.218335302e-01 4.26 -6.058281528e-01 -6.058281528e-01 4.28 -5.887054438e-01 -5.887054438e-01 4.30 -5.637835313e-01 -5.637835313e-01 4.32 -5.060608956e-01 -5.060608956e-01 4.34 -4.655223863e-01 -4.655223863e-01 4.36 -4.528992688e-01 -4.528992688e-01 4.38 -4.405911853e-01 -4.405911853e-01 4.40 -4.285916406e-01 -4.285916406e-01 4.42 -4.168942008e-01 -4.168942008e-01 4.44 -4.054924972e-01 -4.054924972e-01 4.46 -3.943802297e-01 -3.943802297e-01 4.48 -3.835511698e-01 -3.835511698e-01 4.50 -3.729991636e-01 -3.729991636e-01 4.52 -3.627181339e-01 -3.627181339e-01 4.54 -3.527020830e-01 -3.527020830e-01 4.56 -3.429450947e-01 -3.429450947e-01 4.58 -3.334413355e-01 -3.334413355e-01 4.60 -3.241850568e-01 -3.241850568e-01 4.62 -3.151705961e-01 -3.151705961e-01 4.64 -3.063923780e-01 -3.063923780e-01 4.66 -2.978449154e-01 -2.978449154e-01 4.68 -2.895228101e-01 -2.895228101e-01 4.70 -2.814207538e-01 -2.814207538e-01 4.72 -2.735335282e-01 -2.735335282e-01 4.74 -2.658560056e-01 -2.658560056e-01 4.76 -2.583831493e-01 -2.583831493e-01 4.78 -2.511100132e-01 -2.511100132e-01 4.80 -2.440317424e-01 -2.440317424e-01 4.82 -2.371435726e-01 -2.371435726e-01 4.84 -2.304408302e-01 -2.304408302e-01 4.86 -2.239189317e-01 -2.239189317e-01 4.88 -2.175733837e-01 -2.175733837e-01 4.90 -2.113997820e-01 -2.113997820e-01 4.92 -2.051201369e-01 -2.051201369e-01 4.94 -1.952798826e-01 -1.952798826e-01 4.96 -1.713118215e-01 -1.713118215e-01 4.98 -1.076586198e-01 -1.076586198e-01 5.00 -2.075794936e-22 -2.074855853e-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