# 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 = AlS2CuS # 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 4.169295159e+02 0.92 3.853890573e+02 0.94 3.552315327e+02 0.96 3.267253997e+02 0.98 3.000113120e+02 1.00 2.751422037e+02 1.02 2.521093291e+02 1.04 2.308618002e+02 1.06 2.113211139e+02 1.08 1.933918479e+02 1.10 1.769694592e+02 1.12 1.619458666e+02 1.14 1.482133696e+02 1.16 1.356673191e+02 1.18 1.242078575e+02 1.20 1.137409778e+02 1.22 1.041790819e+02 1.24 9.544118794e+01 1.26 8.745288683e+01 1.28 8.014613203e+01 1.30 7.345892247e+01 1.32 6.733491980e+01 1.34 6.172303387e+01 1.36 5.657699935e+01 1.38 5.185495659e+01 1.40 4.751904989e+01 1.42 4.353504831e+01 1.44 3.987199227e+01 1.46 3.650186989e+01 1.48 3.339932126e+01 1.50 3.054137048e+01 1.52 2.790718489e+01 1.54 2.547785843e+01 1.56 2.323621814e+01 1.58 2.116665162e+01 1.60 1.925495284e+01 1.62 1.748818521e+01 1.64 1.585455952e+01 1.66 1.434332503e+01 1.68 1.294467265e+01 1.70 1.164964831e+01 1.72 1.045007548e+01 1.74 9.338485826e+00 1.76 8.308056909e+00 1.78 7.352556296e+00 1.80 6.466291069e+00 1.82 5.644061510e+00 1.84 4.881119562e+00 1.86 4.173131088e+00 1.88 3.516141428e+00 1.90 2.906543976e+00 1.92 2.341051377e+00 1.94 1.816669082e+00 1.96 1.330670873e+00 1.98 8.805713971e-01 2.00 4.640958393e-01 2.02 7.914454161e-02 2.04 -2.762521295e-01 2.06 -6.039672657e-01 2.08 -9.057683308e-01 2.10 -1.183311438e+00 2.12 -1.438148612e+00 2.14 -1.671734634e+00 2.16 -1.885433419e+00 2.18 -2.080523930e+00 2.20 -2.258205697e+00 2.22 -2.419603943e+00 2.24 -2.565774358e+00 2.26 -2.697707553e+00 2.28 -2.816333206e+00 2.30 -2.922523924e+00 2.32 -3.017098853e+00 2.34 -3.100827037e+00 2.36 -3.174430559e+00 2.38 -3.238587470e+00 2.40 -3.293934529e+00 2.42 -3.341069764e+00 2.44 -3.380554865e+00 2.46 -3.412917403e+00 2.48 -3.438652901e+00 2.50 -3.458221334e+00 2.52 -3.472034635e+00 2.54 -3.480477816e+00 2.56 -3.483915768e+00 2.58 -3.482694291e+00 2.60 -3.477140983e+00 2.62 -3.467566089e+00 2.64 -3.454263313e+00 2.66 -3.437510601e+00 2.68 -3.417570880e+00 2.70 -3.394692772e+00 2.72 -3.369111271e+00 2.74 -3.341048399e+00 2.76 -3.310713822e+00 2.78 -3.278305445e+00 2.80 -3.244009983e+00 2.82 -3.208003500e+00 2.84 -3.170451929e+00 2.86 -3.131511567e+00 2.88 -3.091329548e+00 2.90 -3.050044293e+00 2.92 -3.007786452e+00 2.94 -2.964691052e+00 2.96 -2.920916230e+00 2.98 -2.876640672e+00 3.00 -2.832044068e+00 3.02 -2.787258281e+00 3.04 -2.742267709e+00 3.06 -2.696732402e+00 3.08 -2.650483185e+00 3.10 -2.604115905e+00 3.12 -2.557703453e+00 3.14 -2.511308364e+00 3.16 -2.464988764e+00 3.18 -2.418798606e+00 3.20 -2.372787889e+00 3.22 -2.327002875e+00 3.24 -2.281486291e+00 3.26 -2.236277518e+00 3.28 -2.191412778e+00 3.30 -2.146925310e+00 3.32 -2.102845531e+00 3.34 -2.059201199e+00 3.36 -2.016017566e+00 3.38 -1.973317513e+00 3.40 -1.931121695e+00 3.42 -1.889448666e+00 3.44 -1.848315005e+00 3.46 -1.807735431e+00 3.48 -1.767722916e+00 3.50 -1.728288789e+00 3.52 -1.689442842e+00 3.54 -1.651193416e+00 3.56 -1.613547503e+00 3.58 -1.576510824e+00 3.60 -1.540087911e+00 3.62 -1.504282191e+00 3.64 -1.469096052e+00 3.66 -1.434530917e+00 3.68 -1.400587310e+00 3.70 -1.367264915e+00 3.72 -1.334562640e+00 3.74 -1.302478670e+00 3.76 -1.271010522e+00 3.78 -1.240155092e+00 3.80 -1.209908707e+00 3.82 -1.180267167e+00 3.84 -1.151225788e+00 3.86 -1.122779442e+00 3.88 -1.094922595e+00 3.90 -1.067649345e+00 3.92 -1.040953449e+00 3.94 -1.014828363e+00 3.96 -9.892672678e-01 3.98 -9.642630957e-01 4.00 -9.398085602e-01 4.02 -9.158961791e-01 4.04 -8.925182984e-01 4.06 -8.696671146e-01 4.08 -8.473346945e-01 4.10 -8.255129956e-01 4.12 -8.041936092e-01 4.14 -7.833572640e-01 4.16 -7.629575230e-01 4.18 -7.429151142e-01 4.20 -7.230348858e-01 4.22 -7.027534515e-01 4.24 -6.807111651e-01 4.26 -6.545111917e-01 4.28 -6.222168315e-01 4.30 -5.904657406e-01 4.32 -6.021292568e-01 4.34 -6.240506456e-01 4.36 -6.110246534e-01 4.38 -5.982942664e-01 4.40 -5.858533795e-01 4.42 -5.736959520e-01 4.44 -5.618160113e-01 4.46 -5.502076559e-01 4.48 -5.388650583e-01 4.50 -5.277824673e-01 4.52 -5.169542107e-01 4.54 -5.063746967e-01 4.56 -4.960384160e-01 4.58 -4.859399431e-01 4.60 -4.760739375e-01 4.62 -4.664351452e-01 4.64 -4.570183988e-01 4.66 -4.478186190e-01 4.68 -4.388308144e-01 4.70 -4.300500823e-01 4.72 -4.214716089e-01 4.74 -4.130906691e-01 4.76 -4.048993882e-01 4.78 -3.968287255e-01 4.80 -3.886742922e-01 4.82 -3.800892439e-01 4.84 -3.705374474e-01 4.86 -3.591401648e-01 4.88 -3.443612572e-01 4.90 -3.235126179e-01 4.92 -2.921850204e-01 4.94 -2.440364429e-01 4.96 -1.722483811e-01 4.98 -7.683992506e-02 5.00 -6.577504859e-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