# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2015--Purja-Pun-G-P-Yamakov-V-Mishin-Y--Ni-Co # implementation = 2015--Purja-Pun-G-P--Ni-Co--LAMMPS--ipr1 # composition = Co2Ni # 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 2024-11-27 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 nan 0.86 nan 0.88 nan 0.90 nan 0.92 nan 0.94 nan 0.96 nan 0.98 3.185208071e+04 1.00 2.832542064e+04 1.02 2.507380431e+04 1.04 2.205870932e+04 1.06 1.925282533e+04 1.08 1.664172461e+04 1.10 1.421631393e+04 1.12 1.196921901e+04 1.14 9.895676644e+03 1.16 7.985662506e+03 1.18 6.226097989e+03 1.20 4.600342873e+03 1.22 3.104927852e+03 1.24 2.157020799e+03 1.26 1.719466469e+03 1.28 1.537439758e+03 1.30 1.428590430e+03 1.32 1.323615595e+03 1.34 1.221898632e+03 1.36 1.124319077e+03 1.38 1.031428729e+03 1.40 9.435656469e+02 1.42 8.610397875e+02 1.44 7.839951253e+02 1.46 7.123851683e+02 1.48 6.458790803e+02 1.50 5.842334322e+02 1.52 5.271967223e+02 1.54 4.745232044e+02 1.56 4.259838796e+02 1.58 3.813355807e+02 1.60 3.403351587e+02 1.62 3.027478946e+02 1.64 2.683696524e+02 1.66 2.370280047e+02 1.68 2.085469339e+02 1.70 1.827510039e+02 1.72 1.594661159e+02 1.74 1.385244233e+02 1.76 1.197483060e+02 1.78 1.029411999e+02 1.80 8.791364490e+01 1.82 7.452965163e+01 1.84 6.268104292e+01 1.86 5.225702929e+01 1.88 4.313764159e+01 1.90 3.520619941e+01 1.92 2.835359683e+01 1.94 2.247762012e+01 1.96 1.748295736e+01 1.98 1.327961793e+01 2.00 9.777143316e+00 2.02 6.878744285e+00 2.04 4.489115060e+00 2.06 2.533373137e+00 2.08 9.577487868e-01 2.10 -2.855950258e-01 2.12 -1.246255824e+00 2.14 -1.973804550e+00 2.16 -2.512934658e+00 2.18 -2.903477023e+00 2.20 -3.180327401e+00 2.22 -3.373290525e+00 2.24 -3.506945897e+00 2.26 -3.600267779e+00 2.28 -3.666887617e+00 2.30 -3.714579605e+00 2.32 -3.745582478e+00 2.34 -3.759164992e+00 2.36 -3.754940479e+00 2.38 -3.735204361e+00 2.40 -3.707037071e+00 2.42 -3.680538614e+00 2.44 -3.662188725e+00 2.46 -3.651128601e+00 2.48 -3.642023266e+00 2.50 -3.630303248e+00 2.52 -3.614218521e+00 2.54 -3.593883234e+00 2.56 -3.569543291e+00 2.58 -3.541439331e+00 2.60 -3.509800012e+00 2.62 -3.474848725e+00 2.64 -3.436810269e+00 2.66 -3.395918414e+00 2.68 -3.352421691e+00 2.70 -3.306585254e+00 2.72 -3.258686674e+00 2.74 -3.208976272e+00 2.76 -3.157781099e+00 2.78 -3.105247438e+00 2.80 -3.051511150e+00 2.82 -2.996666992e+00 2.84 -2.940803288e+00 2.86 -2.884003451e+00 2.88 -2.826341484e+00 2.90 -2.767871825e+00 2.92 -2.708612455e+00 2.94 -2.648520564e+00 2.96 -2.587460531e+00 2.98 -2.525164704e+00 3.00 -2.461190691e+00 3.02 -2.394882242e+00 3.04 -2.325349788e+00 3.06 -2.251511647e+00 3.08 -2.172270610e+00 3.10 -2.086926182e+00 3.12 -1.995888316e+00 3.14 -1.901465915e+00 3.16 -1.807847693e+00 3.18 -1.720653111e+00 3.20 -1.643380924e+00 3.22 -1.576934775e+00 3.24 -1.519528604e+00 3.26 -1.468186145e+00 3.28 -1.420295677e+00 3.30 -1.374030454e+00 3.32 -1.329414780e+00 3.34 -1.285630556e+00 3.36 -1.243072029e+00 3.38 -1.203610549e+00 3.40 -1.170122602e+00 3.42 -1.143414731e+00 3.44 -1.121870301e+00 3.46 -1.103696291e+00 3.48 -1.087718937e+00 3.50 -1.073243868e+00 3.52 -1.059848391e+00 3.54 -1.047263541e+00 3.56 -1.035311585e+00 3.58 -1.023871186e+00 3.60 -1.012857095e+00 3.62 -1.002207867e+00 3.64 -9.918781699e-01 3.66 -9.818338513e-01 3.68 -9.720486714e-01 3.70 -9.625021004e-01 3.72 -9.531777953e-01 3.74 -9.440625254e-01 3.76 -9.351453949e-01 3.78 -9.264172710e-01 3.80 -9.178703540e-01 3.82 -9.094978420e-01 3.84 -9.012936718e-01 3.86 -8.932649549e-01 3.88 -8.853750230e-01 3.90 -8.776402894e-01 3.92 -8.700551729e-01 3.94 -8.626141152e-01 3.96 -8.553115815e-01 3.98 -8.481420605e-01 4.00 -8.411000624e-01 4.02 -8.341801190e-01 4.04 -8.273767812e-01 4.06 -8.206846190e-01 4.08 -8.140982176e-01 4.10 -8.076121761e-01 4.12 -8.012211036e-01 4.14 -7.949196170e-01 4.16 -7.887023361e-01 4.18 -7.825638792e-01 4.20 -7.764988581e-01 4.22 -7.705018744e-01 4.24 -7.645675118e-01 4.26 -7.586903314e-01 4.28 -7.528648649e-01 4.30 -7.470856073e-01 4.32 -7.413470121e-01 4.34 -7.356434829e-01 4.36 -7.299693682e-01 4.38 -7.243189537e-01 4.40 -7.186864578e-01 4.42 -7.130660254e-01 4.44 -7.074517243e-01 4.46 -7.018375413e-01 4.48 -6.962173801e-01 4.50 -6.905850609e-01 4.52 -6.849343215e-01 4.54 -6.792588203e-01 4.56 -6.735521425e-01 4.58 -6.678078074e-01 4.60 -6.620192796e-01 4.62 -6.561799820e-01 4.64 -6.502833143e-01 4.66 -6.443226721e-01 4.68 -6.382914719e-01 4.70 -6.321831798e-01 4.72 -6.259913451e-01 4.74 -6.197096333e-01 4.76 -6.133318708e-01 4.78 -6.068520879e-01 4.80 -6.002645652e-01 4.82 -5.935638900e-01 4.84 -5.867450071e-01 4.86 -5.798032772e-01 4.88 -5.727345391e-01 4.90 -5.655351593e-01 4.92 -5.582020975e-01 4.94 -5.507329574e-01 4.96 -5.431260314e-01 4.98 -5.353803442e-01 5.00 -5.274956738e-01 5.02 -5.194725428e-01 5.04 -5.113122439e-01 5.06 -5.030171788e-01 5.08 -4.945898204e-01 5.10 -4.860328359e-01 5.12 -4.773545342e-01 5.14 -4.685722005e-01 5.16 -4.596696187e-01 5.18 -4.506306936e-01 5.20 -4.414825295e-01 5.22 -4.322834268e-01 5.24 -4.230685641e-01 5.26 -4.138496401e-01 5.28 -4.046212426e-01 5.30 -3.953898062e-01 5.32 -3.861629193e-01 5.34 -3.769486641e-01 5.36 -3.677554744e-01 5.38 -3.585919819e-01 5.40 -3.494668516e-01 5.42 -3.403886105e-01 5.44 -3.313654705e-01 5.46 -3.223392843e-01 5.48 -3.134750731e-01 5.50 -3.046781049e-01 5.52 -2.959557504e-01 5.54 -2.873138057e-01 5.56 -2.787562995e-01 5.58 -2.702853009e-01 5.60 -2.619007162e-01 5.62 -2.536000383e-01 5.64 -2.453781409e-01 5.66 -2.372269437e-01 5.68 -2.291351605e-01 5.70 -2.210879508e-01 5.72 -2.130665589e-01 5.74 -2.050480470e-01 5.76 -1.970049386e-01 5.78 -1.889052374e-01 5.80 -1.807125831e-01 5.82 -1.723867604e-01 5.84 -1.638853678e-01 5.86 -1.551667851e-01 5.88 -1.461928989e-01 5.90 -1.369354472e-01 5.92 -1.273881669e-01 5.94 -1.175642133e-01 5.96 -1.075361014e-01 5.98 -9.741790074e-02 6.00 -8.728900598e-02