# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2020--Jeong-G-U-Lee-B-J--Pd-C # implementation = 2020--Jeong-G-U--Pd-C--LAMMPS--ipr1 # composition = CPd2 # 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 9.956140457e+02 0.86 9.260758059e+02 0.88 8.608715258e+02 0.90 7.997707080e+02 0.92 7.425513996e+02 0.94 6.890002962e+02 0.96 6.389127808e+02 0.98 5.920929047e+02 1.00 5.483533200e+02 1.02 5.075151693e+02 1.04 4.694079397e+02 1.06 4.338692882e+02 1.08 4.007448414e+02 1.10 3.698879763e+02 1.12 3.411595853e+02 1.14 3.144278288e+02 1.16 2.895678796e+02 1.18 2.664616615e+02 1.20 2.449975837e+02 1.22 2.250702752e+02 1.24 2.065803185e+02 1.26 1.894339866e+02 1.28 1.735429829e+02 1.30 1.588241855e+02 1.32 1.451993982e+02 1.34 1.325951065e+02 1.36 1.209422412e+02 1.38 1.101759496e+02 1.40 1.002353740e+02 1.42 9.106343835e+01 1.44 8.260664311e+01 1.46 7.481486841e+01 1.48 6.764118532e+01 1.50 6.104167542e+01 1.52 5.497525845e+01 1.54 4.940352803e+01 1.56 4.429059512e+01 1.58 3.960293919e+01 1.60 3.530926681e+01 1.62 3.138037743e+01 1.64 2.778903620e+01 1.66 2.450985340e+01 1.68 2.151917044e+01 1.70 1.879495203e+01 1.72 1.631668432e+01 1.74 1.406527872e+01 1.76 1.202298117e+01 1.78 1.017328666e+01 1.80 8.500858558e+00 1.82 6.991452840e+00 1.84 5.631846624e+00 1.86 4.409771049e+00 1.88 3.313848152e+00 1.90 2.333531574e+00 1.92 1.459050878e+00 1.94 6.813592853e-01 1.96 -7.915345651e-03 1.98 -6.165164939e-01 2.00 -1.151602061e+00 2.02 -1.619784735e+00 2.04 -2.027169794e+00 2.06 -2.379390487e+00 2.08 -2.681641136e+00 2.10 -2.938708101e+00 2.12 -3.154998725e+00 2.14 -3.334578760e+00 2.16 -3.481409591e+00 2.18 -3.599305511e+00 2.20 -3.691710988e+00 2.22 -3.761725187e+00 2.24 -3.812134353e+00 2.26 -3.845441275e+00 2.28 -3.863892090e+00 2.30 -3.869500655e+00 2.32 -3.864070683e+00 2.34 -3.849215860e+00 2.36 -3.826378090e+00 2.38 -3.796844055e+00 2.40 -3.761760209e+00 2.42 -3.722146375e+00 2.44 -3.678908027e+00 2.46 -3.632847407e+00 2.48 -3.584673549e+00 2.50 -3.535011323e+00 2.52 -3.484409574e+00 2.54 -3.433348439e+00 2.56 -3.382245906e+00 2.58 -3.331463689e+00 2.60 -3.281312475e+00 2.62 -3.232056592e+00 2.64 -3.183918159e+00 2.66 -3.137080760e+00 2.68 -3.091692683e+00 2.70 -3.047871160e+00 2.72 -3.006256785e+00 2.74 -2.969697793e+00 2.76 -2.934425898e+00 2.78 -2.896822599e+00 2.80 -2.861005128e+00 2.82 -2.826933792e+00 2.84 -2.794549147e+00 2.86 -2.763773129e+00 2.88 -2.734510136e+00 2.90 -2.706648135e+00 2.92 -2.680059808e+00 2.94 -2.654603793e+00 2.96 -2.630126057e+00 2.98 -2.606461432e+00 3.00 -2.583435341e+00 3.02 -2.560865749e+00 3.04 -2.538565331e+00 3.06 -2.516343884e+00 3.08 -2.494010943e+00 3.10 -2.471378605e+00 3.12 -2.448264481e+00 3.14 -2.424494762e+00 3.16 -2.399907284e+00 3.18 -2.374354533e+00 3.20 -2.347706486e+00 3.22 -2.319853189e+00 3.24 -2.290706970e+00 3.26 -2.260204195e+00 3.28 -2.228306491e+00 3.30 -2.195001359e+00 3.32 -2.160302152e+00 3.34 -2.124247395e+00 3.36 -2.086899458e+00 3.38 -2.048342636e+00 3.40 -2.008680692e+00 3.42 -1.968033965e+00 3.44 -1.926536147e+00 3.46 -1.884330851e+00 3.48 -1.841568095e+00 3.50 -1.798400838e+00 3.52 -1.754981664e+00 3.54 -1.711459732e+00 3.56 -1.667978077e+00 3.58 -1.624671316e+00 3.60 -1.581663811e+00 3.62 -1.539068303e+00 3.64 -1.496985020e+00 3.66 -1.455501228e+00 3.68 -1.414691202e+00 3.70 -1.374616552e+00 3.72 -1.335326847e+00 3.74 -1.296860481e+00 3.76 -1.259245706e+00 3.78 -1.222501760e+00 3.80 -1.186640053e+00 3.82 -1.151651278e+00 3.84 -1.116313176e+00 3.86 -1.075026270e+00 3.88 -1.021797779e+00 3.90 -9.750873551e-01 3.92 -9.458902408e-01 3.94 -9.174834775e-01 3.96 -8.898518985e-01 3.98 -8.629796449e-01 4.00 -8.368504423e-01 4.02 -8.114478075e-01 4.04 -7.867551987e-01 4.06 -7.627561217e-01 4.08 -7.394342045e-01 4.10 -7.167732469e-01 4.12 -6.947572540e-01 4.14 -6.733704582e-01 4.16 -6.525973334e-01 4.18 -6.324226041e-01 4.20 -6.128312517e-01 4.22 -5.938085186e-01 4.24 -5.753399101e-01 4.26 -5.574111972e-01 4.28 -5.400084166e-01 4.30 -5.231178719e-01 4.32 -5.067261332e-01 4.34 -4.908200370e-01 4.36 -4.753866858e-01 4.38 -4.604134464e-01 4.40 -4.458879495e-01 4.42 -4.306736885e-01 4.44 -4.008037582e-01 4.46 -3.223850338e-01 4.48 -1.629720407e-01 4.50 -1.244125775e-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