# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2018--Jeong-G-U-Park-C-S-Do-H-S-et-al--Pd-Mo # implementation = 2018--Jeong-G-U--Pd-Mo--LAMMPS--ipr1 # composition = Mo2Pd # 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 9.353495724e+02 0.86 8.792281408e+02 0.88 8.262132766e+02 0.90 7.761453951e+02 0.92 7.288723896e+02 0.94 6.842493293e+02 0.96 6.421381652e+02 0.98 6.024074458e+02 1.00 5.649320402e+02 1.02 5.295928710e+02 1.04 4.962766548e+02 1.06 4.648756524e+02 1.08 4.352874267e+02 1.10 4.074146092e+02 1.12 3.811646754e+02 1.14 3.564497274e+02 1.16 3.331862851e+02 1.18 3.112950857e+02 1.20 2.907008896e+02 1.22 2.713322953e+02 1.24 2.531215604e+02 1.26 2.360044305e+02 1.28 2.199199747e+02 1.30 2.048104280e+02 1.32 1.906210399e+02 1.34 1.772999301e+02 1.36 1.647979493e+02 1.38 1.530685467e+02 1.40 1.420676430e+02 1.42 1.317535089e+02 1.44 1.220866492e+02 1.46 1.130296915e+02 1.48 1.045472804e+02 1.50 9.660597643e+01 1.52 8.917415918e+01 1.54 8.222193537e+01 1.56 7.572105086e+01 1.58 6.964480679e+01 1.60 6.396797973e+01 1.62 5.866674554e+01 1.64 5.371860681e+01 1.66 4.910232383e+01 1.68 4.479784883e+01 1.70 4.078626339e+01 1.72 3.704971893e+01 1.74 3.357138004e+01 1.76 3.033537067e+01 1.78 2.732672293e+01 1.80 2.453132840e+01 1.82 2.193589196e+01 1.84 1.952788781e+01 1.86 1.729551786e+01 1.88 1.522767204e+01 1.90 1.331389081e+01 1.92 1.154432946e+01 1.94 9.909724266e+00 1.96 8.401360455e+00 1.98 7.011041737e+00 2.00 5.731061480e+00 2.02 4.554175371e+00 2.04 3.473575513e+00 2.06 2.482865882e+00 2.08 1.576039084e+00 2.10 7.474543476e-01 2.12 -8.183315138e-03 2.14 -6.958428315e-01 2.16 -1.320185732e+00 2.18 -1.885583807e+00 2.20 -2.396135814e+00 2.22 -2.855683286e+00 2.24 -3.267825609e+00 2.26 -3.635933538e+00 2.28 -3.963163245e+00 2.30 -4.252468825e+00 2.32 -4.506613951e+00 2.34 -4.728183253e+00 2.36 -4.919592954e+00 2.38 -5.083100915e+00 2.40 -5.220816129e+00 2.42 -5.334707682e+00 2.44 -5.426613220e+00 2.46 -5.498246946e+00 2.48 -5.551207175e+00 2.50 -5.586983480e+00 2.52 -5.606963435e+00 2.54 -5.612439006e+00 2.56 -5.604612592e+00 2.58 -5.584602747e+00 2.60 -5.553449606e+00 2.62 -5.512120036e+00 2.64 -5.461512527e+00 2.66 -5.402461855e+00 2.68 -5.335743522e+00 2.70 -5.262078001e+00 2.72 -5.182134803e+00 2.74 -5.096536377e+00 2.76 -5.005861868e+00 2.78 -4.910650733e+00 2.80 -4.811406239e+00 2.82 -4.708598848e+00 2.84 -4.602669490e+00 2.86 -4.494032737e+00 2.88 -4.383079863e+00 2.90 -4.270181791e+00 2.92 -4.155691915e+00 2.94 -4.039948770e+00 2.96 -3.923278524e+00 2.98 -3.805997268e+00 3.00 -3.688413045e+00 3.02 -3.570827582e+00 3.04 -3.453537673e+00 3.06 -3.336836144e+00 3.08 -3.221012364e+00 3.10 -3.106352234e+00 3.12 -2.993137628e+00 3.14 -2.881645255e+00 3.16 -2.772144941e+00 3.18 -2.664897356e+00 3.20 -2.560151255e+00 3.22 -2.458140303e+00 3.24 -2.359079633e+00 3.26 -2.263162287e+00 3.28 -2.170555728e+00 3.30 -2.081398614e+00 3.32 -1.995798053e+00 3.34 -1.913827510e+00 3.36 -1.835525539e+00 3.38 -1.760895457e+00 3.40 -1.689906018e+00 3.42 -1.622493106e+00 3.44 -1.558562378e+00 3.46 -1.497992750e+00 3.48 -1.440640565e+00 3.50 -1.386344231e+00 3.52 -1.334929127e+00 3.54 -1.286212534e+00 3.56 -1.240008394e+00 3.58 -1.196131689e+00 3.60 -1.154402307e+00 3.62 -1.114648268e+00 3.64 -1.076708247e+00 3.66 -1.040433374e+00 3.68 -1.005688331e+00 3.70 -9.723517915e-01 3.72 -9.403162976e-01 3.74 -9.094876625e-01 3.76 -8.797840162e-01 3.78 -8.511346045e-01 3.80 -8.234784475e-01 3.82 -7.967109013e-01 3.84 -7.663062483e-01 3.86 -7.122858782e-01 3.88 -6.163679257e-01 3.90 -5.440493599e-01 3.92 -5.272592731e-01 3.94 -5.109910602e-01 3.96 -4.952290801e-01 3.98 -4.799580639e-01 4.00 -4.651631140e-01 4.02 -4.508297041e-01 4.04 -4.369436782e-01 4.06 -4.234912491e-01 4.08 -4.104589956e-01 4.10 -3.978338600e-01 4.12 -3.856031441e-01 4.14 -3.737545049e-01 4.16 -3.622759497e-01 4.18 -3.511558309e-01 4.20 -3.403828401e-01 4.22 -3.299460023e-01 4.24 -3.198346694e-01 4.26 -3.100385135e-01 4.28 -3.005475204e-01 4.30 -2.913519824e-01 4.32 -2.824424913e-01 4.34 -2.738099313e-01 4.36 -2.654454718e-01 4.38 -2.573405601e-01 4.40 -2.494869144e-01 4.42 -2.411675283e-01 4.44 -2.235997644e-01 4.46 -1.761307657e-01 4.48 -8.333596813e-02 4.50 -3.264354443e-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