# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2018--Jeong-G-U-Park-C-S-Do-H-S-et-al--Pd-Ti # implementation = 2018--Jeong-G-U--Pd-Ti--LAMMPS--ipr1 # composition = PdTi2 # 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 2.077114086e+02 0.86 2.020445802e+02 0.88 1.961673405e+02 0.90 1.901292601e+02 0.92 1.839746327e+02 0.94 1.777429294e+02 0.96 1.714692181e+02 0.98 1.651845495e+02 1.00 1.589163140e+02 1.02 1.526885691e+02 1.04 1.465223415e+02 1.06 1.404359055e+02 1.08 1.344450379e+02 1.10 1.285632535e+02 1.12 1.228020206e+02 1.14 1.171709592e+02 1.16 1.116780230e+02 1.18 1.063296660e+02 1.20 1.011309952e+02 1.22 9.608591040e+01 1.24 9.119723244e+01 1.26 8.646681994e+01 1.28 8.189567621e+01 1.30 7.748404679e+01 1.32 7.323150831e+01 1.34 6.913704941e+01 1.36 6.519914446e+01 1.38 6.141582043e+01 1.40 5.778471764e+01 1.42 5.430314481e+01 1.44 5.096812883e+01 1.46 4.777645986e+01 1.48 4.472473187e+01 1.50 4.180937924e+01 1.52 3.902670958e+01 1.54 3.637293328e+01 1.56 3.384418979e+01 1.58 3.143657119e+01 1.60 2.914614312e+01 1.62 2.696896332e+01 1.64 2.490109804e+01 1.66 2.293863647e+01 1.68 2.107770341e+01 1.70 1.931447020e+01 1.72 1.764516436e+01 1.74 1.606607770e+01 1.76 1.457357332e+01 1.78 1.316409150e+01 1.80 1.183415458e+01 1.82 1.058037096e+01 1.84 9.399438268e+00 1.86 8.288145866e+00 1.88 7.243376647e+00 1.90 6.262108292e+00 1.92 5.341414007e+00 1.94 4.478462798e+00 1.96 3.670519349e+00 1.98 2.914943541e+00 2.00 2.209189660e+00 2.02 1.550805333e+00 2.04 9.374302298e-01 2.06 3.667945556e-01 2.08 -1.632826212e-01 2.10 -6.548951966e-01 2.12 -1.110051976e+00 2.14 -1.530678723e+00 2.16 -1.918620285e+00 2.18 -2.275642793e+00 2.20 -2.603435892e+00 2.22 -2.903615020e+00 2.24 -3.177723705e+00 2.26 -3.427235863e+00 2.28 -3.653558107e+00 2.30 -3.858032038e+00 2.32 -4.041936527e+00 2.34 -4.206489971e+00 2.36 -4.352852511e+00 2.38 -4.482128232e+00 2.40 -4.595367311e+00 2.42 -4.693568128e+00 2.44 -4.777679330e+00 2.46 -4.848601847e+00 2.48 -4.907190863e+00 2.50 -4.954257722e+00 2.52 -4.990571799e+00 2.54 -5.016862298e+00 2.56 -5.033820014e+00 2.58 -5.042099025e+00 2.60 -5.042318336e+00 2.62 -5.035063469e+00 2.64 -5.020887994e+00 2.66 -5.000315013e+00 2.68 -4.973838581e+00 2.70 -4.941925082e+00 2.72 -4.905014549e+00 2.74 -4.863521940e+00 2.76 -4.817838352e+00 2.78 -4.768332198e+00 2.80 -4.715350331e+00 2.82 -4.659219122e+00 2.84 -4.600245494e+00 2.86 -4.538717912e+00 2.88 -4.474907327e+00 2.90 -4.409068088e+00 2.92 -4.341438801e+00 2.94 -4.272243160e+00 2.96 -4.201690737e+00 2.98 -4.129977732e+00 3.00 -4.057287695e+00 3.02 -3.983792209e+00 3.04 -3.909651544e+00 3.06 -3.835015274e+00 3.08 -3.760022874e+00 3.10 -3.684804277e+00 3.12 -3.609480412e+00 3.14 -3.534163707e+00 3.16 -3.458958577e+00 3.18 -3.383961874e+00 3.20 -3.309263328e+00 3.22 -3.234945951e+00 3.24 -3.161086433e+00 3.26 -3.087755505e+00 3.28 -3.015018292e+00 3.30 -2.942934639e+00 3.32 -2.871559428e+00 3.34 -2.800942866e+00 3.36 -2.731130771e+00 3.38 -2.662164825e+00 3.40 -2.594082830e+00 3.42 -2.526918935e+00 3.44 -2.460703861e+00 3.46 -2.395465102e+00 3.48 -2.331227125e+00 3.50 -2.268011549e+00 3.52 -2.205837321e+00 3.54 -2.144720872e+00 3.56 -2.084676276e+00 3.58 -2.025715388e+00 3.60 -1.967847981e+00 3.62 -1.911081869e+00 3.64 -1.855423027e+00 3.66 -1.800875703e+00 3.68 -1.747442521e+00 3.70 -1.695124580e+00 3.72 -1.643921544e+00 3.74 -1.593831732e+00 3.76 -1.544852198e+00 3.78 -1.496978808e+00 3.80 -1.450206313e+00 3.82 -1.404305638e+00 3.84 -1.339570431e+00 3.86 -1.164838156e+00 3.88 -9.309096503e-01 3.90 -8.725246102e-01 3.92 -8.516538209e-01 3.94 -8.312346871e-01 3.96 -8.112590884e-01 3.98 -7.917188824e-01 4.00 -7.726059212e-01 4.02 -7.539120653e-01 4.04 -7.356291982e-01 4.06 -7.177492379e-01 4.08 -7.002641483e-01 4.10 -6.831659490e-01 4.12 -6.664467248e-01 4.14 -6.500986336e-01 4.16 -6.341139137e-01 4.18 -6.184848902e-01 4.20 -6.032039812e-01 4.22 -5.882637023e-01 4.24 -5.736566715e-01 4.26 -5.593756132e-01 4.28 -5.454133609e-01 4.30 -5.317628609e-01 4.32 -5.184171741e-01 4.34 -5.053694781e-01 4.36 -4.926130694e-01 4.38 -4.801413636e-01 4.40 -4.679478974e-01 4.42 -4.552195979e-01 4.44 -4.317741380e-01 4.46 -3.693750457e-01 4.48 -2.179529197e-01 4.50 -3.442641158e-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