# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2025--Sharifi-H-Wick-C-D--Fe-Ni-Al # implementation = 2025--Sharifi-H--Fe-Ni-Al--LAMMPS--ipr1 # composition = Al2Ni # 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 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 nan 0.90 4.129548699e+02 0.92 3.761366713e+02 0.94 3.423144674e+02 0.96 3.114001979e+02 0.98 2.832516290e+02 1.00 2.576943206e+02 1.02 2.345373864e+02 1.04 2.135845341e+02 1.06 1.946416336e+02 1.08 1.775218416e+02 1.10 1.620488439e+02 1.12 1.480586729e+02 1.14 1.354005663e+02 1.16 1.239371338e+02 1.18 1.135440529e+02 1.20 1.041094576e+02 1.22 9.553313520e+01 1.24 8.772562502e+01 1.26 8.060727503e+01 1.28 7.410730127e+01 1.30 6.816287789e+01 1.32 6.271820673e+01 1.34 5.772377481e+01 1.36 5.313569875e+01 1.38 4.891505961e+01 1.40 4.502730583e+01 1.42 4.144172173e+01 1.44 3.813095659e+01 1.46 3.507060528e+01 1.48 3.223884590e+01 1.50 2.961613111e+01 1.52 2.718491224e+01 1.54 2.492939879e+01 1.56 2.283534976e+01 1.58 2.088989309e+01 1.60 1.908136890e+01 1.62 1.739919393e+01 1.64 1.583374405e+01 1.66 1.437625213e+01 1.68 1.301871944e+01 1.70 1.175383840e+01 1.72 1.057492505e+01 1.74 9.475859954e+00 1.76 8.451036254e+00 1.78 7.495317021e+00 1.80 6.603986028e+00 1.82 5.772714240e+00 1.84 4.997530989e+00 1.86 4.274794475e+00 1.88 3.601165094e+00 1.90 2.973581284e+00 1.92 2.389237483e+00 1.94 1.845561104e+00 1.96 1.340165476e+00 1.98 8.708041648e-01 2.00 4.353570254e-01 2.02 3.182297872e-02 2.04 -3.416852528e-01 2.06 -6.869372009e-01 2.08 -1.005599279e+00 2.10 -1.299247083e+00 2.12 -1.569370224e+00 2.14 -1.817376861e+00 2.16 -2.044598011e+00 2.18 -2.252291621e+00 2.20 -2.441646443e+00 2.22 -2.613785703e+00 2.24 -2.769770574e+00 2.26 -2.910603487e+00 2.28 -3.037231247e+00 2.30 -3.150548004e+00 2.32 -3.251398060e+00 2.34 -3.340578537e+00 2.36 -3.418841891e+00 2.38 -3.486898317e+00 2.40 -3.545418004e+00 2.42 -3.595033287e+00 2.44 -3.636340684e+00 2.46 -3.669859065e+00 2.48 -3.693030846e+00 2.50 -3.702918501e+00 2.52 -3.717048217e+00 2.54 -3.725740919e+00 2.56 -3.729530155e+00 2.58 -3.735668478e+00 2.60 -3.803332462e+00 2.62 -3.842571134e+00 2.64 -3.830653846e+00 2.66 -3.815786121e+00 2.68 -3.798270855e+00 2.70 -3.778382902e+00 2.72 -3.756371546e+00 2.74 -3.732462770e+00 2.76 -3.706861337e+00 2.78 -3.679752690e+00 2.80 -3.651304702e+00 2.82 -3.621669266e+00 2.84 -3.590983761e+00 2.86 -3.559372382e+00 2.88 -3.526947365e+00 2.90 -3.493810096e+00 2.92 -3.460052138e+00 2.94 -3.425756150e+00 2.96 -3.390996742e+00 2.98 -3.355841243e+00 3.00 -3.320350404e+00 3.02 -3.284579043e+00 3.04 -3.248576619e+00 3.06 -3.212387770e+00 3.08 -3.176052787e+00 3.10 -3.139608053e+00 3.12 -3.103086438e+00 3.14 -3.066517658e+00 3.16 -3.029928596e+00 3.18 -2.993343600e+00 3.20 -2.956784743e+00 3.22 -2.920272063e+00 3.24 -2.883823780e+00 3.26 -2.847456487e+00 3.28 -2.811185325e+00 3.30 -2.775024141e+00 3.32 -2.738985625e+00 3.34 -2.703081434e+00 3.36 -2.667322311e+00 3.38 -2.631718176e+00 3.40 -2.596278221e+00 3.42 -2.561010986e+00 3.44 -2.525924428e+00 3.46 -2.491025987e+00 3.48 -2.456322637e+00 3.50 -2.421820935e+00 3.52 -2.387527063e+00 3.54 -2.353446866e+00 3.56 -2.319585882e+00 3.58 -2.285949372e+00 3.60 -2.252542344e+00 3.62 -2.219369572e+00 3.64 -2.186435616e+00 3.66 -2.153744837e+00 3.68 -2.121301408e+00 3.70 -2.089109327e+00 3.72 -2.057172426e+00 3.74 -2.025494377e+00 3.76 -1.994078701e+00 3.78 -1.962928770e+00 3.80 -1.932047813e+00 3.82 -1.901438919e+00 3.84 -1.871105039e+00 3.86 -1.841048987e+00 3.88 -1.811273446e+00 3.90 -1.781780963e+00 3.92 -1.752573953e+00 3.94 -1.723654699e+00 3.96 -1.695025353e+00 3.98 -1.666687934e+00 4.00 -1.638644332e+00 4.02 -1.610896302e+00 4.04 -1.583445471e+00 4.06 -1.556293332e+00 4.08 -1.529441250e+00 4.10 -1.502890457e+00 4.12 -1.476642054e+00 4.14 -1.450697014e+00 4.16 -1.425056178e+00 4.18 -1.399720261e+00 4.20 -1.374689846e+00 4.22 -1.349965393e+00 4.24 -1.325547233e+00 4.26 -1.300364611e+00 4.28 -1.252266857e+00 4.30 -1.112733798e+00 4.32 -8.389220856e-01 4.34 -6.985069066e-01 4.36 -6.819805932e-01 4.38 -6.657782577e-01 4.40 -6.498955288e-01 4.42 -6.343280208e-01 4.44 -6.190713376e-01 4.46 -6.041210764e-01 4.48 -5.894728316e-01 4.50 -5.751221974e-01 4.52 -5.610647719e-01 4.54 -5.472961595e-01 4.56 -5.338119741e-01 4.58 -5.206078414e-01 4.60 -5.076794021e-01 4.62 -4.950223139e-01 4.64 -4.826322539e-01 4.66 -4.705049207e-01 4.68 -4.586360367e-01 4.70 -4.470213498e-01 4.72 -4.356566353e-01 4.74 -4.245376976e-01 4.76 -4.136603716e-01 4.78 -4.030205248e-01 4.80 -3.926140578e-01 4.82 -3.824369064e-01 4.84 -3.724850424e-01 4.86 -3.627544748e-01 4.88 -3.532412509e-01 4.90 -3.439414572e-01 4.92 -3.346338610e-01 4.94 -3.224614081e-01 4.96 -2.949577960e-01 4.98 -2.015948329e-01 5.00 -4.171334017e-22 5.02 0.000000000e+00 5.04 0.000000000e+00 5.06 0.000000000e+00 5.08 0.000000000e+00 5.10 0.000000000e+00 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