# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2012--Jelinek-B-Groh-S-Horstemeyer-M-F-et-al--Al-Si-Mg-Cu-Fe # implementation = 2012--Jelinek-B--Al-Si-Mg-Cu-Fe--LAMMPS--ipr2 # composition = FeS2SiS # 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 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 5.195366855e+02 0.92 4.909741128e+02 0.94 4.651686501e+02 0.96 4.411650797e+02 0.98 4.183183765e+02 1.00 3.962356637e+02 1.02 3.765054913e+02 1.04 3.607952039e+02 1.06 3.471750213e+02 1.08 3.343464920e+02 1.10 3.215218231e+02 1.12 3.082741041e+02 1.14 2.944246215e+02 1.16 2.799590042e+02 1.18 2.649657597e+02 1.20 2.495919308e+02 1.22 2.340118520e+02 1.24 2.184059333e+02 1.26 2.029463308e+02 1.28 1.877881600e+02 1.30 1.730647466e+02 1.32 1.588856580e+02 1.34 1.453366448e+02 1.36 1.324808345e+02 1.38 1.203607057e+02 1.40 1.090004657e+02 1.42 9.840840429e+01 1.44 8.857957609e+01 1.46 7.949846731e+01 1.48 7.114123955e+01 1.50 6.347773699e+01 1.52 5.647324614e+01 1.54 5.009000992e+01 1.56 4.428850293e+01 1.58 3.902848485e+01 1.60 3.426985293e+01 1.62 2.997335313e+01 1.64 2.610129878e+01 1.66 2.261772830e+01 1.68 1.948855756e+01 1.70 1.668176874e+01 1.72 1.416751851e+01 1.74 1.191816485e+01 1.76 9.908191496e+00 1.78 8.114138229e+00 1.80 6.514536916e+00 1.82 5.089827974e+00 1.84 3.822262725e+00 1.86 2.695791773e+00 1.88 1.695805769e+00 1.90 8.090305088e-01 1.92 2.361937953e-02 1.94 -6.709598830e-01 1.96 -1.284085393e+00 1.98 -1.824181642e+00 2.00 -2.298833789e+00 2.02 -2.714868802e+00 2.04 -3.078428915e+00 2.06 -3.395038054e+00 2.08 -3.669661965e+00 2.10 -3.906762720e+00 2.12 -4.110347959e+00 2.14 -4.284015453e+00 2.16 -4.430924856e+00 2.18 -4.553717644e+00 2.20 -4.654755700e+00 2.22 -4.736187440e+00 2.24 -4.799966632e+00 2.26 -4.847869605e+00 2.28 -4.881510928e+00 2.30 -4.902357724e+00 2.32 -4.911742755e+00 2.34 -4.910876337e+00 2.36 -4.900857232e+00 2.38 -4.882682594e+00 2.40 -4.857257794e+00 2.42 -4.825407173e+00 2.44 -4.787881107e+00 2.46 -4.745358883e+00 2.48 -4.698445865e+00 2.50 -4.647661671e+00 2.52 -4.593493027e+00 2.54 -4.536425321e+00 2.56 -4.476866862e+00 2.58 -4.415186404e+00 2.60 -4.351716751e+00 2.62 -4.286758044e+00 2.64 -4.220580755e+00 2.66 -4.153428417e+00 2.68 -4.085520102e+00 2.70 -4.017052687e+00 2.72 -3.948202912e+00 2.74 -3.879129251e+00 2.76 -3.809973619e+00 2.78 -3.740862923e+00 2.80 -3.671910468e+00 2.82 -3.603217242e+00 2.84 -3.534873081e+00 2.86 -3.466957729e+00 2.88 -3.399541795e+00 2.90 -3.332687632e+00 2.92 -3.266450125e+00 2.94 -3.200877414e+00 2.96 -3.136011547e+00 2.98 -3.071889069e+00 3.00 -3.008541563e+00 3.02 -2.945996132e+00 3.04 -2.884275846e+00 3.06 -2.823400136e+00 3.08 -2.763385157e+00 3.10 -2.704244120e+00 3.12 -2.645987580e+00 3.14 -2.588623713e+00 3.16 -2.532158550e+00 3.18 -2.476596202e+00 3.20 -2.421939057e+00 3.22 -2.368187955e+00 3.24 -2.315342354e+00 3.26 -2.263400475e+00 3.28 -2.212359431e+00 3.30 -2.162215347e+00 3.32 -2.112963470e+00 3.34 -2.064598261e+00 3.36 -2.017113484e+00 3.38 -1.970502287e+00 3.40 -1.924757267e+00 3.42 -1.879870539e+00 3.44 -1.835833792e+00 3.46 -1.792638338e+00 3.48 -1.750275163e+00 3.50 -1.708734967e+00 3.52 -1.668008199e+00 3.54 -1.628085096e+00 3.56 -1.588955711e+00 3.58 -1.550609940e+00 3.60 -1.513037550e+00 3.62 -1.476228198e+00 3.64 -1.440171454e+00 3.66 -1.404856817e+00 3.68 -1.370273735e+00 3.70 -1.336411615e+00 3.72 -1.303259842e+00 3.74 -1.270807787e+00 3.76 -1.239044821e+00 3.78 -1.207960323e+00 3.80 -1.177543692e+00 3.82 -1.147784352e+00 3.84 -1.118671761e+00 3.86 -1.090195419e+00 3.88 -1.062344872e+00 3.90 -1.035109722e+00 3.92 -1.008479627e+00 3.94 -9.824443093e-01 3.96 -9.569935587e-01 3.98 -9.321172375e-01 4.00 -9.078052835e-01 4.02 -8.840477135e-01 4.04 -8.608346269e-01 4.06 -8.381562086e-01 4.08 -8.160027311e-01 4.10 -7.943645580e-01 4.12 -7.732314455e-01 4.14 -7.525626157e-01 4.16 -7.322239550e-01 4.18 -7.119904864e-01 4.20 -6.915686439e-01 4.22 -6.706209020e-01 4.24 -6.488030045e-01 4.26 -6.258450182e-01 4.28 -6.017559626e-01 4.30 -5.773184987e-01 4.32 -5.550854477e-01 4.34 -5.389980771e-01 4.36 -5.244930635e-01 4.38 -5.103331206e-01 4.40 -4.965116448e-01 4.42 -4.830221058e-01 4.44 -4.698580480e-01 4.46 -4.570130904e-01 4.48 -4.444809277e-01 4.50 -4.322553308e-01 4.52 -4.203301473e-01 4.54 -4.086993020e-01 4.56 -3.973567974e-01 4.58 -3.862967142e-01 4.60 -3.755132116e-01 4.62 -3.650005277e-01 4.64 -3.547529799e-01 4.66 -3.447649649e-01 4.68 -3.350309593e-01 4.70 -3.255455194e-01 4.72 -3.163032817e-01 4.74 -3.072989626e-01 4.76 -2.985195007e-01 4.78 -2.898024919e-01 4.80 -2.806564401e-01 4.82 -2.702829329e-01 4.84 -2.576351649e-01 4.86 -2.414887993e-01 4.88 -2.205399029e-01 4.90 -1.935568208e-01 4.92 -1.596403624e-01 4.94 -1.187112011e-01 4.96 -7.250986131e-02 4.98 -2.693701736e-02 5.00 -5.305470782e-23 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