# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2020--Starikov-S-Gordeev-I-Lysogorskiy-Y-et-al--Si-Au-Al # implementation = 2020--Starikov-S--Si-Au-Al--LAMMPS--ipr1 # composition = AlAu2 # 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 3.181333165e+02 0.98 2.959164006e+02 1.00 2.758132679e+02 1.02 2.575886913e+02 1.04 2.410884489e+02 1.06 2.261800910e+02 1.08 2.127012280e+02 1.10 2.005031836e+02 1.12 1.888395763e+02 1.14 1.782925532e+02 1.16 1.683944507e+02 1.18 1.591296812e+02 1.20 1.504684499e+02 1.22 1.424079086e+02 1.24 1.349734325e+02 1.26 1.281579940e+02 1.28 1.220399744e+02 1.30 1.165456856e+02 1.32 1.116156840e+02 1.34 1.071765201e+02 1.36 1.031805625e+02 1.38 9.958687202e+01 1.40 9.635889884e+01 1.42 9.345354913e+01 1.44 9.083017141e+01 1.46 8.845144636e+01 1.48 8.630259955e+01 1.50 8.437159865e+01 1.52 8.262948943e+01 1.54 8.104607936e+01 1.56 7.953427440e+01 1.58 7.805604641e+01 1.60 7.673324742e+01 1.62 7.546104686e+01 1.64 7.424301560e+01 1.66 7.308372069e+01 1.68 7.198609761e+01 1.70 7.095232583e+01 1.72 6.997830863e+01 1.74 6.906310585e+01 1.76 6.821228577e+01 1.78 6.743349649e+01 1.80 6.672933882e+01 1.82 6.609238622e+01 1.84 6.476222296e+01 1.86 5.492943206e+01 1.88 4.678877928e+01 1.90 3.997495591e+01 1.92 3.423191006e+01 1.94 2.937551109e+01 1.96 2.454880173e+01 1.98 1.953993226e+01 2.00 1.536657040e+01 2.02 1.190950459e+01 2.04 9.083819985e+00 2.06 6.805770397e+00 2.08 4.995096217e+00 2.10 3.576426033e+00 2.12 2.450905631e+00 2.14 1.523139884e+00 2.16 7.197037064e-01 2.18 -1.336552584e-02 2.20 -7.040865673e-01 2.22 -1.340512928e+00 2.24 -1.918370441e+00 2.26 -2.437008928e+00 2.28 -2.877390860e+00 2.30 -3.047100107e+00 2.32 -3.197249572e+00 2.34 -3.325026119e+00 2.36 -3.434720298e+00 2.38 -3.530693016e+00 2.40 -3.622939696e+00 2.42 -3.699003874e+00 2.44 -3.762582021e+00 2.46 -3.816246028e+00 2.48 -3.860935156e+00 2.50 -3.897569556e+00 2.52 -3.926329826e+00 2.54 -3.947540456e+00 2.56 -3.961640121e+00 2.58 -3.969101466e+00 2.60 -3.970475215e+00 2.62 -3.966193525e+00 2.64 -3.956701487e+00 2.66 -3.942496385e+00 2.68 -3.923868886e+00 2.70 -3.901293622e+00 2.72 -3.875414867e+00 2.74 -3.846613673e+00 2.76 -3.815259559e+00 2.78 -3.781921758e+00 2.80 -3.747232577e+00 2.82 -3.711462804e+00 2.84 -3.674876475e+00 2.86 -3.637827295e+00 2.88 -3.600243694e+00 2.90 -3.561323931e+00 2.92 -3.520233977e+00 2.94 -3.476265831e+00 2.96 -3.429619000e+00 2.98 -3.380776093e+00 3.00 -3.318369521e+00 3.02 -3.255012803e+00 3.04 -3.192678722e+00 3.06 -3.132410128e+00 3.08 -3.075161269e+00 3.10 -3.021639118e+00 3.12 -2.972053655e+00 3.14 -2.926238755e+00 3.16 -2.883428695e+00 3.18 -2.842829433e+00 3.20 -2.803611790e+00 3.22 -2.764914722e+00 3.24 -2.725852738e+00 3.26 -2.687461642e+00 3.28 -2.650629180e+00 3.30 -2.615093996e+00 3.32 -2.580569677e+00 3.34 -2.546789713e+00 3.36 -2.513508439e+00 3.38 -2.480385529e+00 3.40 -2.446879592e+00 3.42 -2.412279297e+00 3.44 -2.375535033e+00 3.46 -2.335470022e+00 3.48 -2.291100948e+00 3.50 -2.241641349e+00 3.52 -2.186018586e+00 3.54 -2.124431865e+00 3.56 -2.057013923e+00 3.58 -1.985640016e+00 3.60 -1.913034231e+00 3.62 -1.843036040e+00 3.64 -1.778922463e+00 3.66 -1.721695619e+00 3.68 -1.671095952e+00 3.70 -1.626091443e+00 3.72 -1.585928355e+00 3.74 -1.548562868e+00 3.76 -1.511967082e+00 3.78 -1.473951102e+00 3.80 -1.432272160e+00 3.82 -1.389504993e+00 3.84 -1.348827516e+00 3.86 -1.309796416e+00 3.88 -1.272570681e+00 3.90 -1.237334718e+00 3.92 -1.203593516e+00 3.94 -1.171376323e+00 3.96 -1.140606320e+00 3.98 -1.111333206e+00 4.00 -1.082964648e+00 4.02 -1.055552860e+00 4.04 -1.028907023e+00 4.06 -1.002984110e+00 4.08 -9.774457031e-01 4.10 -9.519359987e-01 4.12 -9.265479911e-01 4.14 -9.012244913e-01 4.16 -8.762659345e-01 4.18 -8.515960453e-01 4.20 -8.274305595e-01 4.22 -8.040847588e-01 4.24 -7.817396109e-01 4.26 -7.605942110e-01 4.28 -7.409424162e-01 4.30 -7.229647176e-01 4.32 -7.067588584e-01 4.34 -6.925993887e-01 4.36 -6.807307172e-01 4.38 -6.712576827e-01 4.40 -6.642557624e-01 4.42 -6.598012958e-01 4.44 -6.579461780e-01 4.46 -6.586400799e-01 4.48 -6.617996366e-01 4.50 -6.673354417e-01 4.52 -6.751576697e-01 4.54 -6.851782893e-01 4.56 -6.972838600e-01 4.58 -7.112937266e-01 4.60 -7.271370351e-01 4.62 -7.447285329e-01 4.64 -7.634054120e-01 4.66 -7.825153843e-01 4.68 -8.014537043e-01 4.70 -8.195475480e-01 4.72 -8.360887405e-01 4.74 -8.507942872e-01 4.76 -8.630544669e-01 4.78 -8.723205610e-01 4.80 -8.781288881e-01 4.82 -8.799777703e-01 4.84 -8.773562677e-01 4.86 -8.697518739e-01 4.88 -8.569415763e-01 4.90 -8.394136858e-01 4.92 -8.177165826e-01 4.94 -7.923862459e-01 4.96 -7.641635066e-01 4.98 -7.333066114e-01 5.00 -7.004950015e-01 5.02 -6.664169882e-01 5.04 -6.317987375e-01 5.06 -5.976542885e-01 5.08 -5.646120267e-01 5.10 -5.338255573e-01 5.12 -5.062833302e-01 5.14 -4.825227387e-01 5.16 -4.621153232e-01 5.18 -4.448329101e-01 5.20 -4.303831594e-01 5.22 -4.184069339e-01 5.24 -4.085484984e-01 5.26 -4.004572174e-01 5.28 -3.937676733e-01 5.30 -3.880986129e-01 5.32 -3.830425639e-01 5.34 -3.780013915e-01 5.36 -3.722274797e-01 5.38 -3.651845491e-01 5.40 -3.585317093e-01 5.42 -3.523533016e-01 5.44 -3.464708075e-01 5.46 -3.407106258e-01 5.48 -3.349041469e-01 5.50 -3.288893572e-01 5.52 -3.225092383e-01 5.54 -3.156035885e-01 5.56 -3.080051793e-01 5.58 -2.995263339e-01 5.60 -2.899611487e-01 5.62 -2.791007555e-01 5.64 -2.669374464e-01 5.66 -2.536042704e-01 5.68 -2.392250126e-01 5.70 -2.239076257e-01 5.72 -2.077385859e-01 5.74 -1.908072108e-01 5.76 -1.731853635e-01 5.78 -1.549214056e-01 5.80 -1.359903794e-01 5.82 -1.162536325e-01 5.84 -9.551186466e-02 5.86 -7.321111896e-02 5.88 -3.379881316e-02 5.90 -8.997041032e-04 5.92 1.012698546e-02 5.94 4.890154222e-03 5.96 -5.364425184e-03 5.98 -1.203484298e-02 6.00 -1.150746926e-02