# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2018--Jeong-G-U-Park-C-S-Do-H-S-et-al--Pd-Fe # implementation = 2018--Jeong-G-U--Pd-Fe--LAMMPS--ipr1 # composition = FePd2 # 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 2.807251859e+02 0.86 2.634059788e+02 0.88 2.470931183e+02 0.90 2.317289340e+02 0.92 2.172591489e+02 0.94 2.036326672e+02 0.96 1.908013750e+02 0.98 1.787199565e+02 1.00 1.673457209e+02 1.02 1.566384419e+02 1.04 1.465602072e+02 1.06 1.370752788e+02 1.08 1.281499615e+02 1.10 1.197524807e+02 1.12 1.118528680e+02 1.14 1.044228537e+02 1.16 9.743576685e+01 1.18 9.086644153e+01 1.20 8.469112858e+01 1.22 7.888741337e+01 1.24 7.343413859e+01 1.26 6.831133176e+01 1.28 6.350013721e+01 1.30 5.898275236e+01 1.32 5.474236772e+01 1.34 5.076311058e+01 1.36 4.702999217e+01 1.38 4.352885785e+01 1.40 4.024634032e+01 1.42 3.716981562e+01 1.44 3.428736165e+01 1.46 3.158771919e+01 1.48 2.906025509e+01 1.50 2.669492769e+01 1.52 2.448225412e+01 1.54 2.241327957e+01 1.56 2.047954821e+01 1.58 1.867307584e+01 1.60 1.698632407e+01 1.62 1.541217583e+01 1.64 1.394391244e+01 1.66 1.257519179e+01 1.68 1.130002783e+01 1.70 1.011277114e+01 1.72 9.008090559e+00 1.74 7.980955894e+00 1.76 7.026621483e+00 1.78 6.140610713e+00 1.80 5.318701350e+00 1.82 4.556911680e+00 1.84 3.851487392e+00 1.86 3.198889164e+00 1.88 2.595780927e+00 1.90 2.039018755e+00 1.92 1.525650964e+00 1.94 1.053115969e+00 1.96 6.184293949e-01 1.98 2.190950777e-01 2.00 -1.470808075e-01 2.02 -4.822912587e-01 2.04 -7.885999203e-01 2.06 -1.067948234e+00 2.08 -1.322162209e+00 2.10 -1.552958832e+00 2.12 -1.761952128e+00 2.14 -1.950658905e+00 2.16 -2.120504180e+00 2.18 -2.272826321e+00 2.20 -2.408881908e+00 2.22 -2.529850333e+00 2.24 -2.636838146e+00 2.26 -2.730883176e+00 2.28 -2.812958411e+00 2.30 -2.883975681e+00 2.32 -2.944789129e+00 2.34 -2.996198490e+00 2.36 -3.038952194e+00 2.38 -3.073750286e+00 2.40 -3.101247191e+00 2.42 -3.122054311e+00 2.44 -3.136742481e+00 2.46 -3.145844275e+00 2.48 -3.149856182e+00 2.50 -3.149240646e+00 2.52 -3.144427984e+00 2.54 -3.135818184e+00 2.56 -3.123782589e+00 2.58 -3.108665473e+00 2.60 -3.090785505e+00 2.62 -3.070437118e+00 2.64 -3.047891781e+00 2.66 -3.023399175e+00 2.68 -2.997188285e+00 2.70 -2.969461994e+00 2.72 -2.937672326e+00 2.74 -2.886817142e+00 2.76 -2.834910200e+00 2.78 -2.803945909e+00 2.80 -2.772253343e+00 2.82 -2.739939303e+00 2.84 -2.707096585e+00 2.86 -2.673804712e+00 2.88 -2.640130713e+00 2.90 -2.606129979e+00 2.92 -2.571847207e+00 2.94 -2.537317453e+00 2.96 -2.502567303e+00 2.98 -2.467616167e+00 3.00 -2.432477670e+00 3.02 -2.397161118e+00 3.04 -2.361673010e+00 3.06 -2.326018521e+00 3.08 -2.290202910e+00 3.10 -2.254232788e+00 3.12 -2.218117173e+00 3.14 -2.181868295e+00 3.16 -2.145502099e+00 3.18 -2.109038452e+00 3.20 -2.072501036e+00 3.22 -2.035916980e+00 3.24 -1.999316261e+00 3.26 -1.962730949e+00 3.28 -1.926194350e+00 3.30 -1.889740131e+00 3.32 -1.853401482e+00 3.34 -1.817210361e+00 3.36 -1.781196878e+00 3.38 -1.745388815e+00 3.40 -1.709811314e+00 3.42 -1.674486710e+00 3.44 -1.639434495e+00 3.46 -1.604671399e+00 3.48 -1.570211548e+00 3.50 -1.536066676e+00 3.52 -1.502246376e+00 3.54 -1.468758349e+00 3.56 -1.435608659e+00 3.58 -1.402801958e+00 3.60 -1.370341703e+00 3.62 -1.338230341e+00 3.64 -1.306469474e+00 3.66 -1.275060010e+00 3.68 -1.244002288e+00 3.70 -1.213296210e+00 3.72 -1.182941346e+00 3.74 -1.152937053e+00 3.76 -1.123282582e+00 3.78 -1.093977191e+00 3.80 -1.065020255e+00 3.82 -1.036394851e+00 3.84 -1.006652581e+00 3.86 -9.691081356e-01 3.88 -9.166994401e-01 3.90 -8.713828521e-01 3.92 -8.459181685e-01 3.94 -8.207877235e-01 3.96 -7.959960759e-01 3.98 -7.715491475e-01 4.00 -7.474543512e-01 4.02 -7.237207095e-01 4.04 -7.003589577e-01 4.06 -6.773816242e-01 4.08 -6.548030795e-01 4.10 -6.326395466e-01 4.12 -6.109090590e-01 4.14 -5.896313586e-01 4.16 -5.688277213e-01 4.18 -5.485206996e-01 4.20 -5.287337758e-01 4.22 -5.094909197e-01 4.24 -4.908160508e-01 4.26 -4.727324116e-01 4.28 -4.552618642e-01 4.30 -4.384241326e-01 4.32 -4.222360205e-01 4.34 -4.067106425e-01 4.36 -3.918567129e-01 4.38 -3.776779383e-01 4.40 -3.641725625e-01 4.42 -3.504950749e-01 4.44 -3.262561917e-01 4.46 -2.657244012e-01 4.48 -1.399728281e-01 4.50 -8.925704667e-23 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