# 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 = CuS2MgS # 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 5.703045383e+02 0.92 5.256300932e+02 0.94 4.831314895e+02 0.96 4.423743753e+02 0.98 4.026781059e+02 1.00 3.645962561e+02 1.02 3.286953047e+02 1.04 2.953005160e+02 1.06 2.645622115e+02 1.08 2.365065959e+02 1.10 2.110741357e+02 1.12 1.881483023e+02 1.14 1.675769060e+02 1.16 1.491877493e+02 1.18 1.327999298e+02 1.20 1.182318440e+02 1.22 1.053066956e+02 1.24 9.385613433e+01 1.26 8.372250808e+01 1.28 7.476009614e+01 1.30 6.683560851e+01 1.32 5.982816635e+01 1.34 5.362892907e+01 1.36 4.814048860e+01 1.38 4.327611928e+01 1.40 3.895895205e+01 1.42 3.512111985e+01 1.44 3.170290729e+01 1.46 2.865192929e+01 1.48 2.592235234e+01 1.50 2.347416803e+01 1.52 2.127252418e+01 1.54 1.928711431e+01 1.56 1.749162528e+01 1.58 1.586324150e+01 1.60 1.438220165e+01 1.62 1.303140530e+01 1.64 1.179606490e+01 1.66 1.066339919e+01 1.68 9.622364170e+00 1.70 8.663417733e+00 1.72 7.778314195e+00 1.74 6.959925626e+00 1.76 6.202086522e+00 1.78 5.499459180e+00 1.80 4.847414356e+00 1.82 4.241883461e+00 1.84 3.679221047e+00 1.86 3.156146936e+00 1.88 2.669704725e+00 1.90 2.217225504e+00 1.92 1.796296016e+00 1.94 1.404730754e+00 1.96 1.040547510e+00 1.98 7.019458697e-01 2.00 3.872883139e-01 2.02 9.508358239e-02 2.04 -1.760280386e-01 2.06 -4.272877198e-01 2.08 -6.598297180e-01 2.10 -8.746987712e-01 2.12 -1.072879987e+00 2.14 -1.255309859e+00 2.16 -1.422878595e+00 2.18 -1.576432223e+00 2.20 -1.716774609e+00 2.22 -1.844669392e+00 2.24 -1.960841830e+00 2.26 -2.065980572e+00 2.28 -2.160739349e+00 2.30 -2.245738598e+00 2.32 -2.321567007e+00 2.34 -2.388783000e+00 2.36 -2.447916152e+00 2.38 -2.499468547e+00 2.40 -2.543916070e+00 2.42 -2.581709652e+00 2.44 -2.613276448e+00 2.46 -2.639020966e+00 2.48 -2.659326140e+00 2.50 -2.674554341e+00 2.52 -2.685048408e+00 2.54 -2.691132620e+00 2.56 -2.693113510e+00 2.58 -2.691280760e+00 2.60 -2.685908017e+00 2.62 -2.677253674e+00 2.64 -2.665561616e+00 2.66 -2.651061930e+00 2.68 -2.633971581e+00 2.70 -2.614495061e+00 2.72 -2.592825005e+00 2.74 -2.569142773e+00 2.76 -2.543619015e+00 2.78 -2.516414202e+00 2.80 -2.487679130e+00 2.82 -2.457555408e+00 2.84 -2.426175913e+00 2.86 -2.393665228e+00 2.88 -2.360140059e+00 2.90 -2.325709627e+00 2.92 -2.290476191e+00 2.94 -2.254538711e+00 2.96 -2.217997813e+00 2.98 -2.180954246e+00 3.00 -2.143503058e+00 3.02 -2.105721125e+00 3.04 -2.067644030e+00 3.06 -2.029228155e+00 3.08 -1.990477841e+00 3.10 -1.951575446e+00 3.12 -1.912570037e+00 3.14 -1.873505169e+00 3.16 -1.834420448e+00 3.18 -1.795351688e+00 3.20 -1.756331065e+00 3.22 -1.717387240e+00 3.24 -1.678545483e+00 3.26 -1.639827765e+00 3.28 -1.601252836e+00 3.30 -1.562836288e+00 3.32 -1.524590588e+00 3.34 -1.486525089e+00 3.36 -1.448646014e+00 3.38 -1.410956403e+00 3.40 -1.373456020e+00 3.42 -1.336141221e+00 3.44 -1.299004751e+00 3.46 -1.262035481e+00 3.48 -1.225218049e+00 3.50 -1.188532392e+00 3.52 -1.151953122e+00 3.54 -1.115448718e+00 3.56 -1.078980449e+00 3.58 -1.042500945e+00 3.60 -1.005952277e+00 3.62 -9.692633285e-01 3.64 -9.323461578e-01 3.66 -8.950908202e-01 3.68 -8.573578399e-01 3.70 -8.189668981e-01 3.72 -7.796791936e-01 3.74 -7.391686319e-01 3.76 -6.969719588e-01 3.78 -6.523957409e-01 3.80 -6.043245130e-01 3.82 -5.507641757e-01 3.84 -4.874813582e-01 3.86 -4.017562039e-01 3.88 -1.546648000e-01 3.90 -1.046783648e-01 3.92 -7.217452718e-02 3.94 -4.551948495e-02 3.96 -2.232746186e-02 3.98 -1.583321841e-03 4.00 1.726610998e-02 4.02 3.456636006e-02 4.04 5.055318485e-02 4.06 6.539779286e-02 4.08 7.923043732e-02 4.10 9.215385097e-02 4.12 1.042526699e-01 4.14 1.156469578e-01 4.16 1.265666817e-01 4.18 1.372793187e-01 4.20 1.479715972e-01 4.22 1.586199808e-01 4.24 1.689009113e-01 4.26 1.782391119e-01 4.28 1.860561964e-01 4.30 1.921460834e-01 4.32 1.969521273e-01 4.34 2.014047172e-01 4.36 2.056762104e-01 4.38 2.097236340e-01 4.40 2.135538638e-01 4.42 2.171736118e-01 4.44 2.205894298e-01 4.46 2.238077120e-01 4.48 2.268346981e-01 4.50 2.296764765e-01 4.52 2.323389863e-01 4.54 2.348280208e-01 4.56 2.371492297e-01 4.58 2.393081219e-01 4.60 2.413100680e-01 4.62 2.431603032e-01 4.64 2.448639291e-01 4.66 2.464259170e-01 4.68 2.478511097e-01 4.70 2.491442245e-01 4.72 2.503098550e-01 4.74 2.513524739e-01 4.76 2.522669115e-01 4.78 2.528602821e-01 4.80 2.524943736e-01 4.82 2.500594769e-01 4.84 2.440205943e-01 4.86 2.325364661e-01 4.88 2.137038988e-01 4.90 1.859914598e-01 4.92 1.489326037e-01 4.94 1.041424007e-01 4.96 5.668536289e-02 4.98 1.667499462e-02 5.00 -1.114126788e-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