# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2020--Farkas-D-Caro-A--Fe-Ni-Cr-Co-Al # implementation = 2020--Farkas-D--Fe-Ni-Cr-Co-Al--LAMMPS--ipr1 # composition = AlFe2 # 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 -6.645095916e+02 0.92 -6.175097113e+02 0.94 -5.762115130e+02 0.96 -5.398800389e+02 0.98 -5.066494743e+02 1.00 -4.752806638e+02 1.02 -4.459046051e+02 1.04 -4.190950708e+02 1.06 -3.946038240e+02 1.08 -3.716778594e+02 1.10 -3.498964793e+02 1.12 -3.294247148e+02 1.14 -3.106464946e+02 1.16 -2.935569069e+02 1.18 -2.775809857e+02 1.20 -2.620303811e+02 1.22 -2.465793563e+02 1.24 -2.314024956e+02 1.26 -2.171057974e+02 1.28 -2.041962471e+02 1.30 -1.926200321e+02 1.32 -1.819598220e+02 1.34 -1.718030214e+02 1.36 -1.618778908e+02 1.38 -1.520356036e+02 1.40 -1.422548787e+02 1.42 -1.326194530e+02 1.44 -1.232152587e+02 1.46 -1.140161376e+02 1.48 -1.049879421e+02 1.50 -9.624254722e+01 1.52 -8.791619836e+01 1.54 -8.010010495e+01 1.56 -7.288240575e+01 1.58 -6.638340273e+01 1.60 -6.063306037e+01 1.62 -5.548952689e+01 1.64 -5.080308315e+01 1.66 -4.650723314e+01 1.68 -4.258954704e+01 1.70 -3.902113693e+01 1.72 -3.571007813e+01 1.74 -3.254089349e+01 1.76 -2.942898835e+01 1.78 -2.631247667e+01 1.80 -2.314129947e+01 1.82 -1.986967734e+01 1.84 -1.646993679e+01 1.86 -1.295861936e+01 1.88 -9.525636592e+00 1.90 -6.768226029e+00 1.92 -4.711527477e+00 1.94 -3.248161490e+00 1.96 -2.241358045e+00 1.98 -1.566050133e+00 2.00 -1.134927168e+00 2.02 -8.952139049e-01 2.04 -8.100996600e-01 2.06 -8.434577642e-01 2.08 -9.571843564e-01 2.10 -1.136513561e+00 2.12 -1.372668552e+00 2.14 -1.632244192e+00 2.16 -1.888212673e+00 2.18 -2.126158528e+00 2.20 -2.338221721e+00 2.22 -2.520749863e+00 2.24 -2.677202145e+00 2.26 -2.812317076e+00 2.28 -2.929539159e+00 2.30 -3.030941054e+00 2.32 -3.117542255e+00 2.34 -3.190328453e+00 2.36 -3.250269624e+00 2.38 -3.298180703e+00 2.40 -3.334855089e+00 2.42 -3.361221449e+00 2.44 -3.378279033e+00 2.46 -3.386986218e+00 2.48 -3.388305388e+00 2.50 -3.383275159e+00 2.52 -3.372919308e+00 2.54 -3.358038617e+00 2.56 -3.339544237e+00 2.58 -3.318360810e+00 2.60 -3.295330684e+00 2.62 -3.271258788e+00 2.64 -3.246916049e+00 2.66 -3.222943256e+00 2.68 -3.199631525e+00 2.70 -3.176963562e+00 2.72 -3.154722675e+00 2.74 -3.132546802e+00 2.76 -3.110001666e+00 2.78 -3.086827888e+00 2.80 -3.062858650e+00 2.82 -3.038110604e+00 2.84 -3.012770651e+00 2.86 -2.987336017e+00 2.88 -2.962617448e+00 2.90 -2.939596672e+00 2.92 -2.918752122e+00 2.94 -2.898250603e+00 2.96 -2.874913105e+00 2.98 -2.845294639e+00 3.00 -2.805932572e+00 3.02 -2.753572595e+00 3.04 -2.685301500e+00 3.06 -2.598493128e+00 3.08 -2.490559206e+00 3.10 -2.358700739e+00 3.12 -2.199887019e+00 3.14 -2.010837139e+00 3.16 -1.788085678e+00 3.18 -1.528185090e+00 3.20 -1.228279997e+00 3.22 -8.921044389e-01 3.24 -5.316792812e-01 3.26 -1.608153530e-01 3.28 2.062267347e-01 3.30 5.562123445e-01 3.32 8.786153003e-01 3.34 1.166939429e+00 3.36 1.419228184e+00 3.38 1.637456579e+00 3.40 1.826169433e+00 3.42 1.991051754e+00 3.44 2.137617071e+00 3.46 2.270441006e+00 3.48 2.392870527e+00 3.50 2.507062590e+00 3.52 2.614134918e+00 3.54 2.714278108e+00 3.56 2.807329357e+00 3.58 2.893140522e+00 3.60 2.971688274e+00 3.62 3.042967953e+00 3.64 3.106985175e+00 3.66 3.163768922e+00 3.68 3.213357224e+00 3.70 3.255789888e+00 3.72 3.291107697e+00 3.74 3.319353767e+00 3.76 3.340569633e+00 3.78 3.354793126e+00 3.80 3.362056907e+00 3.82 3.362387454e+00 3.84 3.355803507e+00 3.86 3.342315874e+00 3.88 3.321933691e+00 3.90 3.294659238e+00 3.92 3.260482348e+00 3.94 3.219417120e+00 3.96 3.171554576e+00 3.98 3.117026190e+00 4.00 3.055996790e+00 4.02 2.988665269e+00 4.04 2.915261680e+00 4.06 2.836047912e+00 4.08 2.751315392e+00 4.10 2.661383930e+00 4.12 2.566599351e+00 4.14 2.467312251e+00 4.16 2.363864136e+00 4.18 2.256612619e+00 4.20 2.145932563e+00 4.22 2.032223885e+00 4.24 1.915900129e+00 4.26 1.797383048e+00 4.28 1.677005091e+00 4.30 1.554707257e+00 4.32 1.430270096e+00 4.34 1.303404631e+00 4.36 1.173758878e+00 4.38 1.040931888e+00 4.40 9.044905129e-01 4.42 7.639920302e-01 4.44 6.190174044e-01 4.46 4.692123291e-01 4.48 3.143437699e-01 4.50 1.543655718e-01 4.52 -1.052407274e-02 4.54 -1.735243740e-01 4.56 -3.071825034e-01 4.58 -3.828909735e-01 4.60 -3.782124982e-01 4.62 -2.805559132e-01 4.64 -9.024798350e-02 4.66 1.780943995e-01 4.68 4.968367133e-01 4.70 8.295647296e-01 4.72 1.137578553e+00 4.74 1.387049033e+00 4.76 1.554814338e+00 4.78 1.631247379e+00 4.80 1.619784574e+00 4.82 1.533806076e+00 4.84 1.392223709e+00 4.86 1.215194470e+00 4.88 1.020971159e+00 4.90 8.241240026e-01 4.92 6.350323537e-01 4.94 4.602155086e-01 4.96 3.030970056e-01 4.98 1.648791599e-01 5.00 4.534759655e-02 5.02 -5.663523600e-02 5.04 -1.429139394e-01 5.06 -2.149596194e-01 5.08 -2.739304847e-01 5.10 -3.208849094e-01 5.12 -3.567969010e-01 5.14 -3.825710247e-01 5.16 -3.990574862e-01 5.18 -4.070681473e-01 5.20 -4.073937101e-01 5.22 -4.008207629e-01 5.24 -3.881501470e-01 5.26 -3.702094063e-01 5.28 -3.478603625e-01 5.30 -3.220018179e-01 5.32 -2.935631150e-01 5.34 -2.634889383e-01 5.36 -2.327140772e-01 5.38 -2.021308811e-01 5.40 -1.725525115e-01 5.42 -1.446780561e-01 5.44 -1.190617732e-01 5.46 -9.609659952e-02 5.48 -7.600736712e-02 5.50 -5.886121777e-02 5.52 -4.458804863e-02 5.54 -3.300198718e-02 5.56 -2.382913856e-02 5.58 -1.675189550e-02 5.60 -1.143547237e-02 5.62 -7.552927490e-03 5.64 -4.802102246e-03 5.66 -2.917609257e-03 5.68 -1.675450286e-03 5.70 -8.934206102e-04 5.72 -4.289753937e-04 5.74 -1.750750644e-04 5.76 -5.322178612e-05 5.78 -8.220312202e-06 5.80 -2.105452670e-08 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