# 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 = MoPd2 # 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 1.270407748e+03 0.86 1.183663882e+03 0.88 1.102636589e+03 0.90 1.026957173e+03 0.92 9.562803576e+02 0.94 8.902828163e+02 0.96 8.286617929e+02 0.98 7.711338090e+02 1.00 7.174334519e+02 1.02 6.673122369e+02 1.04 6.205375417e+02 1.06 5.768916070e+02 1.08 5.361705984e+02 1.10 4.981837281e+02 1.12 4.627524310e+02 1.14 4.297095922e+02 1.16 3.988988223e+02 1.18 3.701737795e+02 1.20 3.433975322e+02 1.22 3.184419632e+02 1.24 2.951872103e+02 1.26 2.735211421e+02 1.28 2.533388668e+02 1.30 2.345422723e+02 1.32 2.170395941e+02 1.34 2.007450112e+02 1.36 1.855782676e+02 1.38 1.714643167e+02 1.40 1.583329890e+02 1.42 1.461186804e+02 1.44 1.347600599e+02 1.46 1.241997962e+02 1.48 1.143843015e+02 1.50 1.052634910e+02 1.52 9.679055844e+01 1.54 8.892176505e+01 1.56 8.161624243e+01 1.58 7.483580767e+01 1.60 6.854479024e+01 1.62 6.270986989e+01 1.64 5.729992489e+01 1.66 5.228588985e+01 1.68 4.764062265e+01 1.70 4.333877981e+01 1.72 3.935669984e+01 1.74 3.567229402e+01 1.76 3.226494412e+01 1.78 2.911540675e+01 1.80 2.620572373e+01 1.82 2.351913825e+01 1.84 2.104001644e+01 1.86 1.875377387e+01 1.88 1.664680689e+01 1.90 1.470642829e+01 1.92 1.292080713e+01 1.94 1.127891249e+01 1.96 9.770460794e+00 1.98 8.385866514e+00 2.00 7.116196137e+00 2.02 5.953125048e+00 2.04 4.888897219e+00 2.06 3.916287514e+00 2.08 3.028566447e+00 2.10 2.219467211e+00 2.12 1.483154864e+00 2.14 8.141975246e-01 2.16 2.075394304e-01 2.18 -3.415242321e-01 2.20 -8.373708567e-01 2.22 -1.284072412e+00 2.24 -1.685415987e+00 2.26 -2.044922995e+00 2.28 -2.365867112e+00 2.30 -2.651291040e+00 2.32 -2.904022156e+00 2.34 -3.126687141e+00 2.36 -3.321725633e+00 2.38 -3.491402975e+00 2.40 -3.637822127e+00 2.42 -3.762934774e+00 2.44 -3.868551704e+00 2.46 -3.956352485e+00 2.48 -4.027894502e+00 2.50 -4.084621383e+00 2.52 -4.127870858e+00 2.54 -4.158882088e+00 2.56 -4.178802500e+00 2.58 -4.188694152e+00 2.60 -4.189539667e+00 2.62 -4.182247759e+00 2.64 -4.167658374e+00 2.66 -4.146547477e+00 2.68 -4.119631500e+00 2.70 -4.087571480e+00 2.72 -4.050976892e+00 2.74 -4.010409215e+00 2.76 -3.966385226e+00 2.78 -3.919380051e+00 2.80 -3.869829987e+00 2.82 -3.818135088e+00 2.84 -3.764661557e+00 2.86 -3.709743924e+00 2.88 -3.653687036e+00 2.90 -3.596767861e+00 2.92 -3.539237104e+00 2.94 -3.481320654e+00 2.96 -3.423220849e+00 2.98 -3.365117574e+00 3.00 -3.307169183e+00 3.02 -3.249513263e+00 3.04 -3.192267234e+00 3.06 -3.135528811e+00 3.08 -3.079376347e+00 3.10 -3.023869108e+00 3.12 -2.969047531e+00 3.14 -2.914933559e+00 3.16 -2.861531178e+00 3.18 -2.808827258e+00 3.20 -2.756792890e+00 3.22 -2.705385309e+00 3.24 -2.654550529e+00 3.26 -2.604226707e+00 3.28 -2.554348145e+00 3.30 -2.504849754e+00 3.32 -2.455671628e+00 3.34 -2.406763357e+00 3.36 -2.358087621e+00 3.38 -2.309622684e+00 3.40 -2.261363527e+00 3.42 -2.213321519e+00 3.44 -2.165522746e+00 3.46 -2.118005254e+00 3.48 -2.070815631e+00 3.50 -2.024005365e+00 3.52 -1.977627385e+00 3.54 -1.931733131e+00 3.56 -1.886370348e+00 3.58 -1.841581659e+00 3.60 -1.797403886e+00 3.62 -1.753867969e+00 3.64 -1.710999323e+00 3.66 -1.668818434e+00 3.68 -1.627341553e+00 3.70 -1.586581370e+00 3.72 -1.546547605e+00 3.74 -1.507247486e+00 3.76 -1.468686121e+00 3.78 -1.430866782e+00 3.80 -1.393791119e+00 3.82 -1.357408554e+00 3.84 -1.317223502e+00 3.86 -1.251698341e+00 3.88 -1.133036339e+00 3.90 -1.031917047e+00 3.92 -1.003231436e+00 3.94 -9.752582823e-01 3.96 -9.479851640e-01 3.98 -9.213994806e-01 4.00 -8.954884922e-01 4.02 -8.702393567e-01 4.04 -8.456391635e-01 4.06 -8.216749642e-01 4.08 -7.983338007e-01 4.10 -7.756027305e-01 4.12 -7.534688497e-01 4.14 -7.319193143e-01 4.16 -7.109413584e-01 4.18 -6.905223118e-01 4.20 -6.706496146e-01 4.22 -6.513108313e-01 4.24 -6.324936627e-01 4.26 -6.141859565e-01 4.28 -5.963757170e-01 4.30 -5.790511130e-01 4.32 -5.622004856e-01 4.34 -5.458123539e-01 4.36 -5.298754203e-01 4.38 -5.143785751e-01 4.40 -4.993109005e-01 4.42 -4.833920939e-01 4.44 -4.507932618e-01 4.46 -3.629246909e-01 4.48 -1.830218793e-01 4.50 -1.035844868e-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