# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2018--Jeong-G-U-Park-C-S-Do-H-S-et-al--Pd-Al # implementation = 2018--Jeong-G-U--Pd-Al--LAMMPS--ipr1 # composition = AlPd2 # 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 7.060910041e+02 0.86 6.559441078e+02 0.88 6.092135027e+02 0.90 5.656718445e+02 0.92 5.251066815e+02 0.94 4.873194911e+02 0.96 4.521247765e+02 0.98 4.193492222e+02 1.00 3.888309044e+02 1.02 3.604185505e+02 1.04 3.339708481e+02 1.06 3.093557968e+02 1.08 2.864501031e+02 1.10 2.651386129e+02 1.12 2.453137822e+02 1.14 2.268751801e+02 1.16 2.097290256e+02 1.18 1.937877531e+02 1.20 1.789696061e+02 1.22 1.651982581e+02 1.24 1.524024567e+02 1.26 1.405156918e+02 1.28 1.294758845e+02 1.30 1.192250967e+02 1.32 1.097092592e+02 1.34 1.008779178e+02 1.36 9.268399515e+01 1.38 8.508356912e+01 1.40 7.803566455e+01 1.42 7.150205923e+01 1.44 6.544710219e+01 1.46 5.983754389e+01 1.48 5.464237758e+01 1.50 4.983269076e+01 1.52 4.538152663e+01 1.54 4.126375439e+01 1.56 3.745594801e+01 1.58 3.393627309e+01 1.60 3.068438097e+01 1.62 2.768130980e+01 1.64 2.490939219e+01 1.66 2.235216880e+01 1.68 1.999430769e+01 1.70 1.782152889e+01 1.72 1.582053405e+01 1.74 1.397894055e+01 1.76 1.228522014e+01 1.78 1.072864147e+01 1.80 9.299216488e+00 1.82 7.987650395e+00 1.84 6.785294853e+00 1.86 5.684104319e+00 1.88 4.676595276e+00 1.90 3.755808165e+00 1.92 2.915268107e+00 1.94 2.148883499e+00 1.96 1.451186673e+00 1.98 8.169815930e-01 2.00 2.413949818e-01 2.02 -2.800579797e-01 2.04 -7.515424572e-01 2.06 -1.176925888e+00 2.08 -1.559798442e+00 2.10 -1.903492121e+00 2.12 -2.211098560e+00 2.14 -2.485485642e+00 2.16 -2.729312995e+00 2.18 -2.945046441e+00 2.20 -3.134971470e+00 2.22 -3.301205810e+00 2.24 -3.445711136e+00 2.26 -3.570303997e+00 2.28 -3.676665993e+00 2.30 -3.766353265e+00 2.32 -3.840805338e+00 2.34 -3.901353359e+00 2.36 -3.949227779e+00 2.38 -3.985565501e+00 2.40 -4.011416545e+00 2.42 -4.027750253e+00 2.44 -4.035461068e+00 2.46 -4.035373915e+00 2.48 -4.028249209e+00 2.50 -4.014787522e+00 2.52 -3.995633922e+00 2.54 -3.971382011e+00 2.56 -3.942577682e+00 2.58 -3.909722623e+00 2.60 -3.873277561e+00 2.62 -3.833665290e+00 2.64 -3.791273484e+00 2.66 -3.746457313e+00 2.68 -3.699541869e+00 2.70 -3.650826397e+00 2.72 -3.601394618e+00 2.74 -3.555729814e+00 2.76 -3.508572548e+00 2.78 -3.454487172e+00 2.80 -3.399768983e+00 2.82 -3.344586099e+00 2.84 -3.289090784e+00 2.86 -3.233420699e+00 2.88 -3.177700048e+00 2.90 -3.122040651e+00 2.92 -3.066542936e+00 2.94 -3.011296856e+00 2.96 -2.956382741e+00 2.98 -2.901872085e+00 3.00 -2.847828278e+00 3.02 -2.794307281e+00 3.04 -2.741358248e+00 3.06 -2.689024107e+00 3.08 -2.637342096e+00 3.10 -2.586344251e+00 3.12 -2.536057871e+00 3.14 -2.486505930e+00 3.16 -2.437707472e+00 3.18 -2.389677969e+00 3.20 -2.342429651e+00 3.22 -2.295971811e+00 3.24 -2.250311084e+00 3.26 -2.205451711e+00 3.28 -2.161395772e+00 3.30 -2.118143406e+00 3.32 -2.075693014e+00 3.34 -2.034041442e+00 3.36 -1.993184149e+00 3.38 -1.953115366e+00 3.40 -1.913828236e+00 3.42 -1.875314945e+00 3.44 -1.837566839e+00 3.46 -1.800574536e+00 3.48 -1.764328025e+00 3.50 -1.728816755e+00 3.52 -1.694029716e+00 3.54 -1.659955519e+00 3.56 -1.626582459e+00 3.58 -1.593898579e+00 3.60 -1.561891727e+00 3.62 -1.530549603e+00 3.64 -1.499859808e+00 3.66 -1.469809883e+00 3.68 -1.440387347e+00 3.70 -1.411579727e+00 3.72 -1.383374591e+00 3.74 -1.355759573e+00 3.76 -1.328722394e+00 3.78 -1.302250887e+00 3.80 -1.276333008e+00 3.82 -1.250939858e+00 3.84 -1.224577105e+00 3.86 -1.190442870e+00 3.88 -1.141392255e+00 3.90 -1.099466094e+00 3.92 -1.078075231e+00 3.94 -1.057114502e+00 3.96 -1.036575070e+00 3.98 -1.016448221e+00 4.00 -9.967253707e-01 4.02 -9.773980685e-01 4.04 -9.584580020e-01 4.06 -9.398970011e-01 4.08 -9.217070407e-01 4.10 -9.038802424e-01 4.12 -8.864088771e-01 4.14 -8.692853652e-01 4.16 -8.525022778e-01 4.18 -8.360523368e-01 4.20 -8.199284146e-01 4.22 -8.041235335e-01 4.24 -7.886308653e-01 4.26 -7.734437298e-01 4.28 -7.585555934e-01 4.30 -7.439600679e-01 4.32 -7.296509085e-01 4.34 -7.156220117e-01 4.36 -7.018674135e-01 4.38 -6.883812874e-01 4.40 -6.751579413e-01 4.42 -6.610039444e-01 4.44 -6.306667398e-01 4.46 -5.411195126e-01 4.48 -3.177239902e-01 4.50 -2.834483095e-22 4.52 0.000000000e+00 4.54 0.000000000e+00 4.56 0.000000000e+00 4.58 0.000000000e+00 4.60 0.000000000e+00 4.62 0.000000000e+00 4.64 0.000000000e+00 4.66 0.000000000e+00 4.68 0.000000000e+00 4.70 0.000000000e+00 4.72 0.000000000e+00 4.74 0.000000000e+00 4.76 0.000000000e+00 4.78 0.000000000e+00 4.80 0.000000000e+00 4.82 0.000000000e+00 4.84 0.000000000e+00 4.86 0.000000000e+00 4.88 0.000000000e+00 4.90 0.000000000e+00 4.92 0.000000000e+00 4.94 0.000000000e+00 4.96 0.000000000e+00 4.98 0.000000000e+00 5.00 0.000000000e+00 5.02 0.000000000e+00 5.04 0.000000000e+00 5.06 0.000000000e+00 5.08 0.000000000e+00 5.10 0.000000000e+00 5.12 0.000000000e+00 5.14 0.000000000e+00 5.16 0.000000000e+00 5.18 0.000000000e+00 5.20 0.000000000e+00 5.22 0.000000000e+00 5.24 0.000000000e+00 5.26 0.000000000e+00 5.28 0.000000000e+00 5.30 0.000000000e+00 5.32 0.000000000e+00 5.34 0.000000000e+00 5.36 0.000000000e+00 5.38 0.000000000e+00 5.40 0.000000000e+00 5.42 0.000000000e+00 5.44 0.000000000e+00 5.46 0.000000000e+00 5.48 0.000000000e+00 5.50 0.000000000e+00 5.52 0.000000000e+00 5.54 0.000000000e+00 5.56 0.000000000e+00 5.58 0.000000000e+00 5.60 0.000000000e+00 5.62 0.000000000e+00 5.64 0.000000000e+00 5.66 0.000000000e+00 5.68 0.000000000e+00 5.70 0.000000000e+00 5.72 0.000000000e+00 5.74 0.000000000e+00 5.76 0.000000000e+00 5.78 0.000000000e+00 5.80 0.000000000e+00 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