# 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 = FeSMgS2 # 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 3.908385811e+02 0.92 3.619423464e+02 0.94 3.355066311e+02 0.96 3.112974918e+02 0.98 2.891046103e+02 1.00 2.687388292e+02 1.02 2.500297965e+02 1.04 2.326688097e+02 1.06 2.155149743e+02 1.08 1.987528078e+02 1.10 1.827089900e+02 1.12 1.675823969e+02 1.14 1.534794690e+02 1.16 1.404411973e+02 1.18 1.284634020e+02 1.20 1.175116849e+02 1.22 1.075325132e+02 1.24 9.846127000e+01 1.26 9.022806020e+01 1.28 8.273945120e+01 1.30 7.590089153e+01 1.32 6.966147731e+01 1.34 6.397049914e+01 1.36 5.877854504e+01 1.38 5.403882659e+01 1.40 4.970784068e+01 1.42 4.574568319e+01 1.44 4.211612422e+01 1.46 3.878652433e+01 1.48 3.572764747e+01 1.50 3.291341330e+01 1.52 3.032062543e+01 1.54 2.792888569e+01 1.56 2.572030761e+01 1.58 2.367895254e+01 1.60 2.179057360e+01 1.62 2.004240453e+01 1.64 1.842297293e+01 1.66 1.692193686e+01 1.68 1.552994349e+01 1.70 1.423850738e+01 1.72 1.303990625e+01 1.74 1.192709236e+01 1.76 1.089359162e+01 1.78 9.933230037e+00 1.80 9.040249818e+00 1.82 8.209416294e+00 1.84 7.435966335e+00 1.86 6.715561352e+00 1.88 6.044245921e+00 1.90 5.418411468e+00 1.92 4.834764180e+00 1.94 4.290296624e+00 1.96 3.782262580e+00 1.98 3.308154563e+00 2.00 2.865683705e+00 2.02 2.452761668e+00 2.04 2.067484237e+00 2.06 1.708116434e+00 2.08 1.373078879e+00 2.10 1.060934247e+00 2.12 7.703587995e-01 2.14 5.001094822e-01 2.16 2.490169211e-01 2.18 1.598185492e-02 2.20 -2.000320277e-01 2.22 -3.999970913e-01 2.24 -5.848262325e-01 2.26 -7.553762094e-01 2.28 -9.124509102e-01 2.30 -1.056807862e+00 2.32 -1.189166634e+00 2.34 -1.310211624e+00 2.36 -1.420593623e+00 2.38 -1.520931326e+00 2.40 -1.611812765e+00 2.42 -1.693796691e+00 2.44 -1.767413899e+00 2.46 -1.833168494e+00 2.48 -1.891539099e+00 2.50 -1.942980014e+00 2.52 -1.987922348e+00 2.54 -2.026775090e+00 2.56 -2.059926110e+00 2.58 -2.087743141e+00 2.60 -2.110574723e+00 2.62 -2.128751091e+00 2.64 -2.142585039e+00 2.66 -2.152372734e+00 2.68 -2.158394506e+00 2.70 -2.160915595e+00 2.72 -2.160186870e+00 2.74 -2.156445517e+00 2.76 -2.149915690e+00 2.78 -2.140809143e+00 2.80 -2.129325829e+00 2.82 -2.115654470e+00 2.84 -2.099973107e+00 2.86 -2.082449621e+00 2.88 -2.063242237e+00 2.90 -2.042500004e+00 2.92 -2.020364486e+00 2.94 -1.996996935e+00 2.96 -1.972619070e+00 2.98 -1.947501248e+00 3.00 -1.921914354e+00 3.02 -1.896021861e+00 3.04 -1.869672902e+00 3.06 -1.842052072e+00 3.08 -1.812759914e+00 3.10 -1.782999246e+00 3.12 -1.752856077e+00 3.14 -1.722399453e+00 3.16 -1.691693767e+00 3.18 -1.660799001e+00 3.20 -1.629770961e+00 3.22 -1.598661502e+00 3.24 -1.567518732e+00 3.26 -1.536387223e+00 3.28 -1.505308195e+00 3.30 -1.474319700e+00 3.32 -1.443456798e+00 3.34 -1.412751718e+00 3.36 -1.382234014e+00 3.38 -1.351930715e+00 3.40 -1.321866462e+00 3.42 -1.292063646e+00 3.44 -1.262542526e+00 3.46 -1.233321355e+00 3.48 -1.204416489e+00 3.50 -1.175842487e+00 3.52 -1.147612213e+00 3.54 -1.119736904e+00 3.56 -1.092226144e+00 3.58 -1.065088109e+00 3.60 -1.038331379e+00 3.62 -1.011960625e+00 3.64 -9.859803409e-01 3.66 -9.603938846e-01 3.68 -9.352035202e-01 3.70 -9.104104645e-01 3.72 -8.860149285e-01 3.74 -8.620161521e-01 3.76 -8.384124324e-01 3.78 -8.152011440e-01 3.80 -7.923787501e-01 3.82 -7.699408038e-01 3.84 -7.478819361e-01 3.86 -7.261958295e-01 3.88 -7.048751720e-01 3.90 -6.839115869e-01 3.92 -6.632955282e-01 3.94 -6.430161308e-01 3.96 -6.230609912e-01 3.98 -6.034158419e-01 4.00 -5.840640483e-01 4.02 -5.649857755e-01 4.04 -5.461564723e-01 4.06 -5.275436547e-01 4.08 -5.090982571e-01 4.10 -4.907184619e-01 4.12 -4.715058229e-01 4.14 -4.536021202e-01 4.16 -4.350181920e-01 4.18 -4.140991700e-01 4.20 -3.873624019e-01 4.22 -3.429284498e-01 4.24 -2.320234097e-01 4.26 -2.033747344e-01 4.28 -1.790748337e-01 4.30 -1.547914322e-01 4.32 -1.215001745e-01 4.34 -1.036755789e-01 4.36 -9.725710870e-02 4.38 -9.104957797e-02 4.40 -8.504750912e-02 4.42 -7.924554490e-02 4.44 -7.363844101e-02 4.46 -6.822106072e-02 4.48 -6.298837111e-02 4.50 -5.793544023e-02 4.52 -5.305743493e-02 4.54 -4.834961924e-02 4.56 -4.380735294e-02 4.58 -3.942609043e-02 4.60 -3.520137971e-02 4.62 -3.112886140e-02 4.64 -2.720426791e-02 4.66 -2.342342250e-02 4.68 -1.978223846e-02 4.70 -1.627671821e-02 4.72 -1.290295242e-02 4.74 -9.657119044e-03 4.76 -6.537703622e-03 4.78 -3.588009212e-03 4.80 -9.618432996e-04 4.82 1.065729476e-03 4.84 2.117800689e-03 4.86 1.778505842e-03 4.88 -2.744370043e-04 4.90 -4.045110903e-03 4.92 -8.901583752e-03 4.94 -1.322513179e-02 4.96 -1.425569792e-02 4.98 -8.923145321e-03 5.00 -8.972187107e-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