# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2013--Smirnova-D-E-Kuksin-A-Y-Starikov-S-V-et-al--U-Mo-Xe # implementation = 2013--Smirnova-D-E--U-Mo-Xe--LAMMPS--ipr1 # composition = Mo2Xe # 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 4.574607250e+03 0.98 4.291356919e+03 1.00 4.026650181e+03 1.02 3.770420203e+03 1.04 3.517977273e+03 1.06 3.268585964e+03 1.08 3.021569456e+03 1.10 2.776860025e+03 1.12 2.533901195e+03 1.14 2.292335586e+03 1.16 2.051386145e+03 1.18 1.771507166e+03 1.20 1.575682711e+03 1.22 1.409184336e+03 1.24 1.268347991e+03 1.26 1.149713210e+03 1.28 1.049822505e+03 1.30 9.650518881e+02 1.32 8.919422278e+02 1.34 8.284439296e+02 1.36 7.731434394e+02 1.38 7.245708502e+02 1.40 6.810882295e+02 1.42 6.414400432e+02 1.44 6.041282771e+02 1.46 5.680984027e+02 1.48 5.330653698e+02 1.50 4.988144895e+02 1.52 4.651351724e+02 1.54 4.320951852e+02 1.56 3.994594765e+02 1.58 3.670949150e+02 1.60 3.349212965e+02 1.62 3.028979311e+02 1.64 2.710151783e+02 1.66 2.392875698e+02 1.68 2.076933927e+02 1.70 1.765242485e+02 1.72 1.410338123e+02 1.74 1.163710248e+02 1.76 9.588310650e+01 1.78 7.910496104e+01 1.80 6.556357893e+01 1.82 5.483927529e+01 1.84 4.654448424e+01 1.86 4.026354590e+01 1.88 3.555628498e+01 1.90 3.197745255e+01 1.92 2.909202989e+01 1.94 2.651698319e+01 1.96 2.412433638e+01 1.98 2.186659921e+01 2.00 1.977984870e+01 2.02 1.792384471e+01 2.04 1.625978044e+01 2.06 1.470742064e+01 2.08 1.323869412e+01 2.10 1.187930835e+01 2.12 1.062530178e+01 2.14 9.473865268e+00 2.16 8.407720017e+00 2.18 7.419728251e+00 2.20 6.503678802e+00 2.22 5.665477759e+00 2.24 4.906271048e+00 2.26 4.222404393e+00 2.28 3.597798365e+00 2.30 3.031903900e+00 2.32 2.524418217e+00 2.34 2.073146818e+00 2.36 1.668413199e+00 2.38 1.301425047e+00 2.40 9.652587078e-01 2.42 6.577784306e-01 2.44 3.788140258e-01 2.46 1.216256951e-01 2.48 -1.147114116e-01 2.50 -3.258003544e-01 2.52 -5.136484423e-01 2.54 -6.799178990e-01 2.56 -8.266378924e-01 2.58 -9.560107221e-01 2.60 -1.069736959e+00 2.62 -1.168812498e+00 2.64 -1.253744918e+00 2.66 -1.325307612e+00 2.68 -1.383758597e+00 2.70 -1.429655297e+00 2.72 -1.463490724e+00 2.74 -1.484276838e+00 2.76 -1.490448386e+00 2.78 -1.480539594e+00 2.80 -1.453668149e+00 2.82 -1.410437468e+00 2.84 -1.352777538e+00 2.86 -1.283269871e+00 2.88 -1.205195728e+00 2.90 -1.122321472e+00 2.92 -1.038146855e+00 2.94 -9.574042333e-01 2.96 -8.851638154e-01 2.98 -8.262486226e-01 3.00 -7.845956409e-01 3.02 -7.628232293e-01 3.04 -7.596850579e-01 3.06 -7.697732941e-01 3.08 -7.870409718e-01 3.10 -8.052476848e-01 3.12 -8.215218851e-01 3.14 -8.336459426e-01 3.16 -8.410277178e-01 3.18 -8.436712325e-01 3.20 -8.413436318e-01 3.22 -8.338076214e-01 3.24 -8.210253591e-01 3.26 -8.038570299e-01 3.28 -7.814586341e-01 3.30 -7.531596155e-01 3.32 -7.193134367e-01 3.34 -6.803345517e-01 3.36 -6.368253061e-01 3.38 -5.896110183e-01 3.40 -5.395481209e-01 3.42 -4.875479512e-01 3.44 -4.347636104e-01 3.46 -3.824730859e-01 3.48 -3.319799162e-01 3.50 -2.846024908e-01 3.52 -2.416689480e-01 3.54 -2.043089491e-01 3.56 -1.730610982e-01 3.58 -1.481919626e-01 3.60 -1.299525420e-01 3.62 -1.185934685e-01 3.64 -1.143579512e-01 3.66 -1.174311626e-01 3.68 -1.276796616e-01 3.70 -1.434001289e-01 3.72 -1.622576722e-01 3.74 -1.818303896e-01 3.76 -1.996836014e-01 3.78 -2.133969534e-01 3.80 -2.209746264e-01 3.82 -2.260414074e-01 3.84 -2.297467830e-01 3.86 -2.316217983e-01 3.88 -2.312916795e-01 3.90 -2.284811767e-01 3.92 -2.233696939e-01 3.94 -2.163987425e-01 3.96 -2.080215461e-01 3.98 -1.986933528e-01 4.00 -1.888683902e-01 4.02 -1.789958329e-01 4.04 -1.695165471e-01 4.06 -1.608693426e-01 4.08 -1.533833458e-01 4.10 -1.469794587e-01 4.12 -1.413997072e-01 4.14 -1.364133727e-01 4.16 -1.318108474e-01 4.18 -1.273918005e-01 4.20 -1.229573555e-01 4.22 -1.183050443e-01 4.24 -1.132260088e-01 4.26 -1.075053379e-01 4.28 -1.009641551e-01 4.30 -9.365693426e-02 4.32 -8.588143667e-02 4.34 -7.795091475e-02 4.36 -7.017551204e-02 4.38 -6.286354002e-02 4.40 -5.632336916e-02 4.42 -5.086493350e-02 4.44 -4.680254678e-02 4.46 -4.440224761e-02 4.48 -4.368343285e-02 4.50 -4.458320010e-02 4.52 -4.683563074e-02 4.54 -5.003036811e-02 4.56 -5.374344865e-02 4.58 -5.753872961e-02 4.60 -6.096836498e-02 4.62 -6.357536022e-02 4.64 -6.491884542e-02 4.66 -6.477982006e-02 4.68 -6.307440870e-02 4.70 -5.972683069e-02 4.72 -5.470163683e-02 4.74 -4.811689079e-02 4.76 -4.013480050e-02 4.78 -3.091997736e-02 4.80 -2.063856933e-02 4.82 -9.458720179e-03 4.84 2.417823890e-03 4.86 1.475265605e-02 4.88 2.730748996e-02 4.90 3.984748036e-02 4.92 5.214193461e-02 4.94 6.397605375e-02 4.96 7.515895112e-02 4.98 8.550628784e-02 5.00 9.483880267e-02 5.02 1.030170053e-01 5.04 1.099831313e-01 5.06 1.156938476e-01 5.08 1.201091364e-01 5.10 1.231898846e-01 5.12 1.248976416e-01 5.14 1.251958103e-01 5.16 1.241191176e-01 5.18 1.217484175e-01 5.20 1.181883593e-01 5.22 1.137129164e-01 5.24 1.086536359e-01 5.26 1.033544948e-01 5.28 9.817404304e-02 5.30 9.348483874e-02 5.32 8.967050346e-02 5.34 8.712145494e-02 5.36 8.620805547e-02 5.38 8.680241415e-02 5.40 8.787295778e-02 5.42 8.929573979e-02 5.44 9.101362324e-02 5.46 9.296993259e-02 5.48 9.510839076e-02 5.50 9.737314811e-02 5.52 9.970878656e-02 5.54 1.020604441e-01 5.56 1.043737286e-01 5.58 1.065743752e-01 5.60 1.085475666e-01 5.62 1.101741758e-01 5.64 1.113351220e-01 5.66 1.119111669e-01 5.68 1.117823441e-01 5.70 1.108273661e-01 5.72 1.089231321e-01 5.74 1.059439819e-01 5.76 1.017611659e-01 5.78 9.625277069e-02 5.80 8.947822845e-02 5.82 8.165489531e-02 5.84 7.300675446e-02 5.86 6.376061824e-02 5.88 5.414664230e-02 5.90 4.439899740e-02 5.92 3.475607894e-02 5.94 2.546052691e-02 5.96 1.675902212e-02 5.98 8.902052381e-03 6.00 2.106007451e-03