# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2018--Dickel-D-E-Baskes-M-I-Aslam-I-Barrett-C-D--Mg-Al-Zn # implementation = 2018--Dickel-D-E--Mg-Al-Zn--LAMMPS--ipr1 # composition = Mg2Zn # 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 nan 0.92 nan 0.94 nan 0.96 nan 0.98 nan 1.00 nan 1.02 nan 1.04 2.139503014e+02 1.06 1.986092850e+02 1.08 1.845020048e+02 1.10 1.715187701e+02 1.12 1.595612444e+02 1.14 1.485407229e+02 1.16 1.383768565e+02 1.18 1.289966751e+02 1.20 1.203338101e+02 1.22 1.123278502e+02 1.24 1.049237888e+02 1.26 9.807153433e+01 1.28 9.172547485e+01 1.30 8.585197244e+01 1.32 8.042811313e+01 1.34 7.541322751e+01 1.36 7.076930486e+01 1.38 6.646184682e+01 1.40 6.245976574e+01 1.42 5.873520110e+01 1.44 5.526347847e+01 1.46 5.194044949e+01 1.48 4.865336531e+01 1.50 4.544414596e+01 1.52 4.234378783e+01 1.54 3.937294657e+01 1.56 3.654445083e+01 1.58 3.386525941e+01 1.60 3.133797889e+01 1.62 2.896203485e+01 1.64 2.673457105e+01 1.66 2.465113566e+01 1.68 2.270620145e+01 1.70 2.089355699e+01 1.72 1.920659811e+01 1.74 1.763854280e+01 1.76 1.618258728e+01 1.78 1.483201759e+01 1.80 1.358028739e+01 1.82 1.242107053e+01 1.84 1.134829471e+01 1.86 1.035616116e+01 1.88 9.439154072e+00 1.90 8.592042571e+00 1.92 7.809877263e+00 1.94 7.087983116e+00 1.96 6.421949863e+00 1.98 5.807621022e+00 2.00 5.241082397e+00 2.02 4.718650805e+00 2.04 4.236863634e+00 2.06 3.792469710e+00 2.08 3.382421785e+00 2.10 3.003870780e+00 2.12 2.654161719e+00 2.14 2.330831075e+00 2.16 2.031605103e+00 2.18 1.754398508e+00 2.20 1.497312796e+00 2.22 1.258633536e+00 2.24 1.036825926e+00 2.26 8.305281454e-01 2.28 6.385422413e-01 2.30 4.598210848e-01 2.32 2.934501799e-01 2.34 1.386310720e-01 2.36 -5.334470895e-03 2.38 -1.390602275e-01 2.40 -2.630905255e-01 2.42 -3.779138692e-01 2.44 -4.839747440e-01 2.46 -5.816833613e-01 2.48 -6.714232891e-01 2.50 -7.535570875e-01 2.52 -8.284302924e-01 2.54 -8.963784492e-01 2.56 -9.577381522e-01 2.58 -1.012848083e+00 2.60 -1.062046828e+00 2.62 -1.105670567e+00 2.64 -1.144050802e+00 2.66 -1.177512281e+00 2.68 -1.206371174e+00 2.70 -1.230933557e+00 2.72 -1.251494204e+00 2.74 -1.268335691e+00 2.76 -1.281727783e+00 2.78 -1.291927071e+00 2.80 -1.299176826e+00 2.82 -1.303707038e+00 2.84 -1.305734597e+00 2.86 -1.305463599e+00 2.88 -1.303085731e+00 2.90 -1.298780728e+00 2.92 -1.292716869e+00 2.94 -1.285051507e+00 2.96 -1.275931605e+00 2.98 -1.265494319e+00 3.00 -1.253868204e+00 3.02 -1.241171419e+00 3.04 -1.227514834e+00 3.06 -1.213001490e+00 3.08 -1.197727139e+00 3.10 -1.181780702e+00 3.12 -1.165244697e+00 3.14 -1.148195644e+00 3.16 -1.130704453e+00 3.18 -1.112836784e+00 3.20 -1.094653385e+00 3.22 -1.076210420e+00 3.24 -1.057559758e+00 3.26 -1.038749265e+00 3.28 -1.019823060e+00 3.30 -1.000821765e+00 3.32 -9.817827388e-01 3.34 -9.627402874e-01 3.36 -9.437258719e-01 3.38 -9.247682958e-01 3.40 -9.058938827e-01 3.42 -8.871266427e-01 3.44 -8.684884277e-01 3.46 -8.499990765e-01 3.48 -8.316765520e-01 3.50 -8.135370675e-01 3.52 -7.955952073e-01 3.54 -7.778640379e-01 3.56 -7.603552126e-01 3.58 -7.430790704e-01 3.60 -7.260447270e-01 3.62 -7.092609669e-01 3.64 -6.929043370e-01 3.66 -6.777764561e-01 3.68 -6.627157035e-01 3.70 -6.469551809e-01 3.72 -6.314702611e-01 3.74 -6.162636389e-01 3.76 -6.013373400e-01 3.78 -5.866927721e-01 3.80 -5.723307734e-01 3.82 -5.582516569e-01 3.84 -5.444552526e-01 3.86 -5.309409472e-01 3.88 -5.177077203e-01 3.90 -5.047541798e-01 3.92 -4.920785933e-01 3.94 -4.796789188e-01 3.96 -4.675528327e-01 3.98 -4.556977564e-01 4.00 -4.441108806e-01 4.02 -4.327891887e-01 4.04 -4.217294782e-01 4.06 -4.109283804e-01 4.08 -4.003823798e-01 4.10 -3.900878308e-01 4.12 -3.800409743e-01 4.14 -3.702379529e-01 4.16 -3.606748248e-01 4.18 -3.513475769e-01 4.20 -3.422521368e-01 4.22 -3.333843843e-01 4.24 -3.247401617e-01 4.26 -3.163152835e-01 4.28 -3.081055453e-01 4.30 -3.001067319e-01 4.32 -2.923146254e-01 4.34 -2.847250115e-01 4.36 -2.773336866e-01 4.38 -2.701364633e-01 4.40 -2.631291759e-01 4.42 -2.563076857e-01 4.44 -2.496678849e-01 4.46 -2.432057011e-01 4.48 -2.369171012e-01 4.50 -2.307980943e-01 4.52 -2.248447351e-01 4.54 -2.190531263e-01 4.56 -2.134194216e-01 4.58 -2.079398271e-01 4.60 -2.026106038e-01 4.62 -1.974280691e-01 4.64 -1.923885981e-01 4.66 -1.874886249e-01 4.68 -1.827246438e-01 4.70 -1.780932100e-01 4.72 -1.735909405e-01 4.74 -1.692145141e-01 4.76 -1.649606728e-01 4.78 -1.608262209e-01 4.80 -1.568080262e-01 4.82 -1.529030194e-01 4.84 -1.491081942e-01 4.86 -1.454206071e-01 4.88 -1.418373773e-01 4.90 -1.383556864e-01 4.92 -1.349727776e-01 4.94 -1.316859558e-01 4.96 -1.284925866e-01 4.98 -1.253900958e-01 5.00 -1.223759693e-01 5.02 -1.194477515e-01 5.04 -1.166030453e-01 5.06 -1.138395111e-01 5.08 -1.111548659e-01 5.10 -1.085468828e-01 5.12 -1.060165725e-01 5.14 -1.037777521e-01 5.16 -1.023657754e-01 5.18 -9.867028301e-02 5.20 -9.172451983e-02 5.22 -8.992934567e-02 5.24 -8.817985418e-02 5.26 -8.647476001e-02 5.28 -8.481281242e-02 5.30 -8.319279444e-02 5.32 -8.161352215e-02 5.34 -8.007384392e-02 5.36 -7.857263965e-02 5.38 -7.710882003e-02 5.40 -7.568132586e-02 5.42 -7.428912726e-02 5.44 -7.293122304e-02 5.46 -7.160663993e-02 5.48 -7.031443198e-02 5.50 -6.905367980e-02 5.52 -6.782348995e-02 5.54 -6.662299430e-02 5.56 -6.545134933e-02 5.58 -6.430773558e-02 5.60 -6.319135695e-02 5.62 -6.210144018e-02 5.64 -6.103723420e-02 5.66 -5.999800956e-02 5.68 -5.898305786e-02 5.70 -5.799169122e-02 5.72 -5.702324169e-02 5.74 -5.607706074e-02 5.76 -5.515251873e-02 5.78 -5.424900440e-02 5.80 -5.336592436e-02 5.82 -5.250270262e-02 5.84 -5.165878009e-02 5.86 -5.083361411e-02 5.88 -5.002667803e-02 5.90 -4.923746070e-02 5.92 -4.851364099e-02 5.94 -4.839296457e-02 5.96 -4.863365265e-02 5.98 -3.862645363e-02 6.00 -1.294552988e-22