# 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 = AlSCuS2 # 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 3.361233720e+02 0.92 3.091320190e+02 0.94 2.825987697e+02 0.96 2.571094830e+02 0.98 2.330346957e+02 1.00 2.105897512e+02 1.02 1.898768228e+02 1.04 1.709171282e+02 1.06 1.536754551e+02 1.08 1.380786899e+02 1.10 1.240297027e+02 1.12 1.114176173e+02 1.14 1.001252999e+02 1.16 9.003471193e+01 1.18 8.103063030e+01 1.20 7.300313627e+01 1.22 6.584917656e+01 1.24 5.947344135e+01 1.26 5.378874224e+01 1.28 4.871603268e+01 1.30 4.418418320e+01 1.32 4.012959017e+01 1.34 3.649568287e+01 1.36 3.323237530e+01 1.38 3.029549355e+01 1.40 2.764620528e+01 1.42 2.525046428e+01 1.44 2.307848455e+01 1.46 2.110425327e+01 1.48 1.930508283e+01 1.50 1.766120346e+01 1.52 1.615539691e+01 1.54 1.477266853e+01 1.56 1.349995643e+01 1.58 1.232587513e+01 1.60 1.124049011e+01 1.62 1.023512122e+01 1.64 9.302171633e+00 1.66 8.434979434e+00 1.68 7.627689620e+00 1.70 6.875143771e+00 1.72 6.172785227e+00 1.74 5.516577912e+00 1.76 4.902936805e+00 1.78 4.328671333e+00 1.80 3.790935469e+00 1.82 3.287179385e+00 1.84 2.815112287e+00 1.86 2.372671090e+00 1.88 1.957993582e+00 1.90 1.569395471e+00 1.92 1.205350634e+00 1.94 8.644740731e-01 1.96 5.455071806e-01 1.98 2.473048816e-01 2.00 -3.117615269e-02 2.02 -2.909025246e-01 2.04 -5.328013747e-01 2.06 -7.577866385e-01 2.08 -9.667433151e-01 2.10 -1.160515637e+00 2.12 -1.339908709e+00 2.14 -1.505690187e+00 2.16 -1.658591873e+00 2.18 -1.799311263e+00 2.20 -1.928513103e+00 2.22 -2.046830732e+00 2.24 -2.154867464e+00 2.26 -2.253197905e+00 2.28 -2.342369203e+00 2.30 -2.422902253e+00 2.32 -2.495292850e+00 2.34 -2.560012794e+00 2.36 -2.617510948e+00 2.38 -2.668214259e+00 2.40 -2.712528727e+00 2.42 -2.750840337e+00 2.44 -2.783515958e+00 2.46 -2.810904195e+00 2.48 -2.833336210e+00 2.50 -2.851126510e+00 2.52 -2.864573698e+00 2.54 -2.873961194e+00 2.56 -2.879557929e+00 2.58 -2.881619001e+00 2.60 -2.880386312e+00 2.62 -2.876089170e+00 2.64 -2.868944877e+00 2.66 -2.859159274e+00 2.68 -2.846927283e+00 2.70 -2.832433406e+00 2.72 -2.815852220e+00 2.74 -2.797348837e+00 2.76 -2.777079354e+00 2.78 -2.755191275e+00 2.80 -2.731823920e+00 2.82 -2.707108818e+00 2.84 -2.681170076e+00 2.86 -2.654124735e+00 2.88 -2.626083114e+00 2.90 -2.597149135e+00 2.92 -2.567425014e+00 2.94 -2.537112332e+00 2.96 -2.506665598e+00 2.98 -2.476756635e+00 3.00 -2.448088722e+00 3.02 -2.420968985e+00 3.04 -2.394518170e+00 3.06 -2.365409335e+00 3.08 -2.331890105e+00 3.10 -2.298186108e+00 3.12 -2.264393615e+00 3.14 -2.230560538e+00 3.16 -2.196731513e+00 3.18 -2.162948070e+00 3.20 -2.129248795e+00 3.22 -2.095669483e+00 3.24 -2.062243289e+00 3.26 -2.029000868e+00 3.28 -1.995970507e+00 3.30 -1.963178254e+00 3.32 -1.930648042e+00 3.34 -1.898401802e+00 3.36 -1.866459575e+00 3.38 -1.834839620e+00 3.40 -1.803558509e+00 3.42 -1.772631228e+00 3.44 -1.742071266e+00 3.46 -1.711890698e+00 3.48 -1.682100276e+00 3.50 -1.652709499e+00 3.52 -1.623726691e+00 3.54 -1.595159074e+00 3.56 -1.567012831e+00 3.58 -1.539293174e+00 3.60 -1.512004403e+00 3.62 -1.485149963e+00 3.64 -1.458732500e+00 3.66 -1.432753915e+00 3.68 -1.407215411e+00 3.70 -1.382117538e+00 3.72 -1.357460243e+00 3.74 -1.333242909e+00 3.76 -1.309464393e+00 3.78 -1.286123068e+00 3.80 -1.263216856e+00 3.82 -1.240743264e+00 3.84 -1.218699413e+00 3.86 -1.197082073e+00 3.88 -1.175887688e+00 3.90 -1.155112405e+00 3.92 -1.134752096e+00 3.94 -1.114802390e+00 3.96 -1.095258688e+00 3.98 -1.076116189e+00 4.00 -1.057369908e+00 4.02 -1.039014696e+00 4.04 -1.021045261e+00 4.06 -1.003456179e+00 4.08 -9.862419142e-01 4.10 -9.693968334e-01 4.12 -9.529152191e-01 4.14 -9.367912835e-01 4.16 -9.210191804e-01 4.18 -9.055930173e-01 4.20 -8.905068655e-01 4.22 -8.757547712e-01 4.24 -8.613307641e-01 4.26 -8.472288668e-01 4.28 -8.334431028e-01 4.30 -8.199675042e-01 4.32 -8.067961188e-01 4.34 -7.939230167e-01 4.36 -7.813422964e-01 4.38 -7.690480905e-01 4.40 -7.570345712e-01 4.42 -7.452959543e-01 4.44 -7.338265045e-01 4.46 -7.226205389e-01 4.48 -7.116724309e-01 4.50 -7.009766137e-01 4.52 -6.905275829e-01 4.54 -6.803198999e-01 4.56 -6.703481938e-01 4.58 -6.606071640e-01 4.60 -6.510915821e-01 4.62 -6.417962935e-01 4.64 -6.327162192e-01 4.66 -6.238463570e-01 4.68 -6.151817826e-01 4.70 -6.067176505e-01 4.72 -5.984491952e-01 4.74 -5.903717314e-01 4.76 -5.824765725e-01 4.78 -5.746761556e-01 4.80 -5.666989437e-01 4.82 -5.580584163e-01 4.84 -5.479583533e-01 4.86 -5.350359370e-01 4.88 -5.168575647e-01 4.90 -4.891386352e-01 4.92 -4.448500279e-01 4.94 -3.738836673e-01 4.96 -2.653235461e-01 4.98 -1.188725295e-01 5.00 -8.326419813e-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