# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2021--Arora-G-Bonny-G-Castin-N-Aidhy-D-S--Fe-Ni-Cr-Pd # implementation = 2021--Arora-G--Fe-Ni-Cr-Pd--LAMMPS--ipr1 # composition = CrFe2 # 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 2024-11-27 r C1--CaF2--fluori 0.50 nan 0.52 nan 0.54 nan 0.56 nan 0.58 nan 0.60 nan 0.62 nan 0.64 nan 0.66 nan 0.68 nan 0.70 nan 0.72 nan 0.74 nan 0.76 nan 0.78 nan 0.80 nan 0.82 nan 0.84 nan 0.86 nan 0.88 8.234560582e+03 0.90 7.426219058e+03 0.92 6.677561456e+03 0.94 5.987048866e+03 0.96 5.354367919e+03 0.98 4.779274441e+03 1.00 4.260589837e+03 1.02 3.796814464e+03 1.04 3.385725637e+03 1.06 3.023148336e+03 1.08 2.702655244e+03 1.10 2.415027271e+03 1.12 2.151282334e+03 1.14 1.908526577e+03 1.16 1.684890180e+03 1.18 1.478488481e+03 1.20 1.287464331e+03 1.22 1.110222369e+03 1.24 9.513100377e+02 1.26 8.182175267e+02 1.28 7.064369346e+02 1.30 6.121019963e+02 1.32 5.321036679e+02 1.34 4.639777915e+02 1.36 4.057407011e+02 1.38 3.555551701e+02 1.40 3.118942172e+02 1.42 2.737664500e+02 1.44 2.404016561e+02 1.46 2.111515894e+02 1.48 1.854625787e+02 1.50 1.628615142e+02 1.52 1.429537785e+02 1.54 1.254052689e+02 1.56 1.099374728e+02 1.58 9.631803385e+01 1.60 8.434714283e+01 1.62 7.384688763e+01 1.64 6.465742776e+01 1.66 5.663902612e+01 1.68 4.966528604e+01 1.70 4.361828414e+01 1.72 3.838750694e+01 1.74 3.386892171e+01 1.76 2.996650632e+01 1.78 2.659148105e+01 1.80 2.366154732e+01 1.82 2.110227222e+01 1.84 1.884841635e+01 1.86 1.684534850e+01 1.88 1.504721648e+01 1.90 1.341788313e+01 1.92 1.192785689e+01 1.94 1.055349044e+01 1.96 9.276991764e+00 1.98 8.086606804e+00 2.00 6.975112093e+00 2.02 5.937780014e+00 2.04 4.971277261e+00 2.06 4.071531736e+00 2.08 3.234307152e+00 2.10 2.455400423e+00 2.12 1.731147965e+00 2.14 1.059630432e+00 2.16 4.393255625e-01 2.18 -1.318336038e-01 2.20 -6.546187878e-01 2.22 -1.128715371e+00 2.24 -1.553638452e+00 2.26 -1.928867056e+00 2.28 -2.253828057e+00 2.30 -2.527900597e+00 2.32 -2.751487314e+00 2.34 -2.929208015e+00 2.36 -3.066530667e+00 2.38 -3.168076433e+00 2.40 -3.237916747e+00 2.42 -3.280225120e+00 2.44 -3.299463259e+00 2.46 -3.300112482e+00 2.48 -3.286633012e+00 2.50 -3.263465363e+00 2.52 -3.234403691e+00 2.54 -3.201001832e+00 2.56 -3.164532965e+00 2.58 -3.126282387e+00 2.60 -3.087531659e+00 2.62 -3.049649021e+00 2.64 -3.013734854e+00 2.66 -2.979809746e+00 2.68 -2.947522716e+00 2.70 -2.916525548e+00 2.72 -2.886474309e+00 2.74 -2.857025565e+00 2.76 -2.827836617e+00 2.78 -2.798565677e+00 2.80 -2.768872009e+00 2.82 -2.738416003e+00 2.84 -2.706859219e+00 2.86 -2.673864460e+00 2.88 -2.639193079e+00 2.90 -2.602893883e+00 2.92 -2.565068983e+00 2.94 -2.525821289e+00 2.96 -2.485254347e+00 2.98 -2.443472134e+00 3.00 -2.400581016e+00 3.02 -2.356708749e+00 3.04 -2.311994919e+00 3.06 -2.266578589e+00 3.08 -2.220597805e+00 3.10 -2.174186946e+00 3.12 -2.127438555e+00 3.14 -2.080413543e+00 3.16 -2.033201613e+00 3.18 -1.985904356e+00 3.20 -1.938622848e+00 3.22 -1.891457473e+00 3.24 -1.844507765e+00 3.26 -1.797872256e+00 3.28 -1.751648323e+00 3.30 -1.705932024e+00 3.32 -1.660817945e+00 3.34 -1.616358986e+00 3.36 -1.572451677e+00 3.38 -1.528984733e+00 3.40 -1.485927297e+00 3.42 -1.443259624e+00 3.44 -1.400959578e+00 3.46 -1.359002442e+00 3.48 -1.317360775e+00 3.50 -1.276004220e+00 3.52 -1.234899315e+00 3.54 -1.194009295e+00 3.56 -1.153296566e+00 3.58 -1.112798091e+00 3.60 -1.072635124e+00 3.62 -1.032934051e+00 3.64 -9.938219413e-01 3.66 -9.554264473e-01 3.68 -9.178758740e-01 3.70 -8.812994371e-01 3.72 -8.458276866e-01 3.74 -8.115876730e-01 3.76 -7.786024138e-01 3.78 -7.467297327e-01 3.80 -7.159694880e-01 3.82 -6.878648894e-01 3.84 -6.616198963e-01 3.86 -6.336512926e-01 3.88 -6.029511914e-01 3.90 -5.711644883e-01 3.92 -5.412349945e-01 3.94 -5.144769093e-01 3.96 -4.911481080e-01 3.98 -4.709902644e-01 4.00 -4.535399804e-01 4.02 -4.382897591e-01 4.04 -4.247551068e-01 4.06 -4.124891833e-01 4.08 -4.010765139e-01 4.10 -3.901163643e-01 4.12 -3.792813127e-01 4.14 -3.685065083e-01 4.16 -3.577963228e-01 4.18 -3.471513803e-01 4.20 -3.365765059e-01 4.22 -3.260730211e-01 4.24 -3.156429375e-01 4.26 -3.052940093e-01 4.28 -2.950208361e-01 4.30 -2.848314202e-01 4.32 -2.747365420e-01 4.34 -2.647158282e-01 4.36 -2.547863899e-01 4.38 -2.449769807e-01 4.40 -2.351345555e-01 4.42 -2.251749461e-01 4.44 -2.154574393e-01 4.46 -2.062495891e-01 4.48 -1.977676511e-01 4.50 -1.902756300e-01 4.52 -1.829721047e-01 4.54 -1.751138766e-01 4.56 -1.662579359e-01 4.58 -1.561940506e-01 4.60 -1.448876856e-01 4.62 -1.323694762e-01 4.64 -1.190634932e-01 4.66 -1.056412359e-01 4.68 -9.258140237e-02 4.70 -8.020764050e-02 4.72 -6.872440602e-02 4.74 -5.824625850e-02 4.76 -4.882150544e-02 4.78 -4.045101683e-02 4.80 -3.310295125e-02 4.82 -2.672405645e-02 4.84 -2.124813377e-02 4.86 -1.660218707e-02 4.88 -1.271071145e-02 4.90 -9.498517029e-03 4.92 -6.892426518e-03 4.94 -4.822133738e-03 4.96 -3.220462444e-03 4.98 -2.023221801e-03 5.00 -1.168815875e-03 5.02 -5.977299218e-04 5.04 -2.519860469e-04 5.06 -7.463485135e-05 5.08 -9.328079465e-06 5.10 1.060537264e-10 5.12 0.000000000e+00 5.14 0.000000000e+00 5.16 0.000000000e+00 5.18 0.000000000e+00 5.20 0.000000000e+00 5.22 0.000000000e+00 5.24 0.000000000e+00 5.26 0.000000000e+00 5.28 0.000000000e+00 5.30 0.000000000e+00 5.32 0.000000000e+00 5.34 0.000000000e+00 5.36 0.000000000e+00 5.38 0.000000000e+00 5.40 0.000000000e+00 5.42 0.000000000e+00 5.44 0.000000000e+00 5.46 0.000000000e+00 5.48 0.000000000e+00 5.50 0.000000000e+00 5.52 0.000000000e+00 5.54 0.000000000e+00 5.56 0.000000000e+00 5.58 0.000000000e+00 5.60 0.000000000e+00 5.62 0.000000000e+00 5.64 0.000000000e+00 5.66 0.000000000e+00 5.68 0.000000000e+00 5.70 0.000000000e+00 5.72 0.000000000e+00 5.74 0.000000000e+00 5.76 0.000000000e+00 5.78 0.000000000e+00 5.80 0.000000000e+00 5.82 0.000000000e+00 5.84 0.000000000e+00 5.86 0.000000000e+00 5.88 0.000000000e+00 5.90 0.000000000e+00 5.92 0.000000000e+00 5.94 0.000000000e+00 5.96 0.000000000e+00 5.98 0.000000000e+00 6.00 0.000000000e+00