# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2004--Mishin-Y--Ni-Al # implementation = 2004--Mishin-Y--Ni-Al--LAMMPS--ipr1 # composition = Al2Ni # 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 2.105480702e+02 1.04 1.966329577e+02 1.06 1.837022981e+02 1.08 1.716699524e+02 1.10 1.604601277e+02 1.12 1.500054810e+02 1.14 1.402469942e+02 1.16 1.311338912e+02 1.18 1.226221238e+02 1.20 1.146712181e+02 1.22 1.072417437e+02 1.24 1.002958057e+02 1.26 9.379727980e+01 1.28 8.771340176e+01 1.30 8.201677902e+01 1.32 7.671103515e+01 1.34 7.177688154e+01 1.36 6.718342021e+01 1.38 6.261200716e+01 1.40 5.788951442e+01 1.42 5.322360458e+01 1.44 4.876495084e+01 1.46 4.460606852e+01 1.48 4.074399860e+01 1.50 3.715547812e+01 1.52 3.382028452e+01 1.54 3.072158470e+01 1.56 2.784505460e+01 1.58 2.517782721e+01 1.60 2.270753687e+01 1.62 2.042222136e+01 1.64 1.831109611e+01 1.66 1.636443631e+01 1.68 1.457273853e+01 1.70 1.292651411e+01 1.72 1.141631060e+01 1.74 1.003262004e+01 1.76 8.766110209e+00 1.78 7.607980341e+00 1.80 6.549905258e+00 1.82 5.583795183e+00 1.84 4.701738832e+00 1.86 3.896237092e+00 1.88 3.160371625e+00 1.90 2.487567047e+00 1.92 1.871491137e+00 1.94 1.306271841e+00 1.96 7.869295736e-01 1.98 3.094105888e-01 2.00 -1.296276819e-01 2.02 -5.330856580e-01 2.04 -9.035574248e-01 2.06 -1.243386289e+00 2.08 -1.554688213e+00 2.10 -1.839383464e+00 2.12 -2.099245096e+00 2.14 -2.335925905e+00 2.16 -2.550973376e+00 2.18 -2.745843092e+00 2.20 -2.921927890e+00 2.22 -3.080499054e+00 2.24 -3.222638304e+00 2.26 -3.349246002e+00 2.28 -3.461107620e+00 2.30 -3.558964323e+00 2.32 -3.643524747e+00 2.34 -3.715464417e+00 2.36 -3.775420772e+00 2.38 -3.823984636e+00 2.40 -3.861695202e+00 2.42 -3.889082989e+00 2.44 -3.906711278e+00 2.46 -3.915176289e+00 2.48 -3.915102105e+00 2.50 -3.907133989e+00 2.52 -3.891931055e+00 2.54 -3.870159179e+00 2.56 -3.842485173e+00 2.58 -3.809573164e+00 2.60 -3.772082161e+00 2.62 -3.730637823e+00 2.64 -3.685812006e+00 2.66 -3.638127484e+00 2.68 -3.588036987e+00 2.70 -3.535929207e+00 2.72 -3.482158864e+00 2.74 -3.427051807e+00 2.76 -3.370898855e+00 2.78 -3.313957518e+00 2.80 -3.256455130e+00 2.82 -3.198592935e+00 2.84 -3.140551397e+00 2.86 -3.082497644e+00 2.88 -3.024595469e+00 2.90 -2.967007093e+00 2.92 -2.909866152e+00 2.94 -2.853263553e+00 2.96 -2.797250706e+00 2.98 -2.741843337e+00 3.00 -2.687026202e+00 3.02 -2.632760205e+00 3.04 -2.578991431e+00 3.06 -2.525661324e+00 3.08 -2.472717157e+00 3.10 -2.420121967e+00 3.12 -2.367863349e+00 3.14 -2.315960740e+00 3.16 -2.264471140e+00 3.18 -2.213493251e+00 3.20 -2.163166710e+00 3.22 -2.113659040e+00 3.24 -2.065133669e+00 3.26 -2.017735983e+00 3.28 -1.971592365e+00 3.30 -1.926810179e+00 3.32 -1.883478307e+00 3.34 -1.841668106e+00 3.36 -1.801434707e+00 3.38 -1.762818689e+00 3.40 -1.725849978e+00 3.42 -1.690549837e+00 3.44 -1.656917809e+00 3.46 -1.624925599e+00 3.48 -1.594519309e+00 3.50 -1.565621862e+00 3.52 -1.538135300e+00 3.54 -1.511945373e+00 3.56 -1.486932886e+00 3.58 -1.462979251e+00 3.60 -1.439968021e+00 3.62 -1.417786119e+00 3.64 -1.396324914e+00 3.66 -1.375481092e+00 3.68 -1.355157382e+00 3.70 -1.335263102e+00 3.72 -1.315714595e+00 3.74 -1.296435504e+00 3.76 -1.277356950e+00 3.78 -1.258417600e+00 3.80 -1.239563639e+00 3.82 -1.220748665e+00 3.84 -1.201933515e+00 3.86 -1.183086023e+00 3.88 -1.164180738e+00 3.90 -1.145198392e+00 3.92 -1.126124618e+00 3.94 -1.106949077e+00 3.96 -1.087664967e+00 3.98 -1.068268546e+00 4.00 -1.048758635e+00 4.02 -1.029136131e+00 4.04 -1.009403508e+00 4.06 -9.895643440e-01 4.08 -9.696228250e-01 4.10 -9.495832978e-01 4.12 -9.294498041e-01 4.14 -9.092258622e-01 4.16 -8.889159154e-01 4.18 -8.685266016e-01 4.20 -8.480667040e-01 4.22 -8.275469981e-01 4.24 -8.069800963e-01 4.26 -7.863802674e-01 4.28 -7.657632678e-01 4.30 -7.451461552e-01 4.32 -7.245471054e-01 4.34 -7.039852239e-01 4.36 -6.834803497e-01 4.38 -6.630528575e-01 4.40 -6.427234630e-01 4.42 -6.225130475e-01 4.44 -6.024424599e-01 4.46 -5.825323943e-01 4.48 -5.628034349e-01 4.50 -5.432760816e-01 4.52 -5.239704711e-01 4.54 -5.049061603e-01 4.56 -4.861025192e-01 4.58 -4.675777255e-01 4.60 -4.493497403e-01 4.62 -4.314352458e-01 4.64 -4.138504672e-01 4.66 -3.966095697e-01 4.68 -3.797270817e-01 4.70 -3.632153454e-01 4.72 -3.470872334e-01 4.74 -3.313521107e-01 4.76 -3.160167189e-01 4.78 -3.010893002e-01 4.80 -2.865778111e-01 4.82 -2.724895673e-01 4.84 -2.588320512e-01 4.86 -2.456101754e-01 4.88 -2.328165981e-01 4.90 -2.204451978e-01 4.92 -2.084929067e-01 4.94 -1.969591239e-01 4.96 -1.858453233e-01 4.98 -1.751533335e-01 5.00 -1.648846942e-01 5.02 -1.550398780e-01 5.04 -1.456180474e-01 5.06 -1.366170889e-01 5.08 -1.280336058e-01 5.10 -1.198630013e-01 5.12 -1.120996050e-01 5.14 -1.047368363e-01 5.16 -9.776739398e-02 5.18 -9.118362568e-02 5.20 -8.497730340e-02 5.22 -7.913848110e-02 5.24 -7.365634704e-02 5.26 -6.851935404e-02 5.28 -6.371396263e-02 5.30 -5.922097751e-02 5.32 -5.503222175e-02 5.34 -5.113845096e-02 5.36 -4.752803438e-02 5.38 -4.418781137e-02 5.40 -4.110380053e-02 5.42 -3.826172342e-02 5.44 -3.564719501e-02 5.46 -3.324618671e-02 5.48 -3.104490057e-02 5.50 -2.903024929e-02 5.52 -2.718948713e-02 5.54 -2.551067596e-02 5.56 -2.398198528e-02 5.58 -2.259260100e-02 5.60 -2.133236219e-02 5.62 -2.019191151e-02 5.64 -1.916230632e-02 5.66 -1.823292775e-02 5.68 -1.739507408e-02 5.70 -1.664156582e-02 5.72 -1.596670292e-02 5.74 -1.536674541e-02 5.76 -1.483582428e-02 5.78 -1.436697738e-02 5.80 -1.394620734e-02 5.82 -1.356463843e-02 5.84 -1.321635814e-02 5.86 -1.289834486e-02 5.88 -1.261014179e-02 5.90 -1.235206962e-02 5.92 -1.212492341e-02 5.94 -1.192976435e-02 5.96 -1.176744041e-02 5.98 -1.163843315e-02 6.00 -1.154285844e-02