# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2017--Kim-K-H-Lee-B-J--Mg-Nd # implementation = 2018--Jang-H-S--Mg-Nd--LAMMPS--ipr1 # composition = Mg2Nd # 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 nan 0.86 nan 0.88 nan 0.90 nan 0.92 nan 0.94 nan 0.96 nan 0.98 nan 1.00 nan 1.02 nan 1.04 1.171488803e+02 1.06 1.120084485e+02 1.08 1.070773561e+02 1.10 1.023473063e+02 1.12 9.781033025e+01 1.14 9.345877410e+01 1.16 8.928528621e+01 1.18 8.528280512e+01 1.20 8.144454804e+01 1.22 7.776399966e+01 1.24 7.423490149e+01 1.26 7.085124168e+01 1.28 6.760724515e+01 1.30 6.449736420e+01 1.32 6.151626951e+01 1.34 5.865884140e+01 1.36 5.592016159e+01 1.38 5.329550516e+01 1.40 5.078033294e+01 1.42 4.837028412e+01 1.44 4.606116925e+01 1.46 4.384896341e+01 1.48 4.172979978e+01 1.50 3.969996333e+01 1.52 3.775588492e+01 1.54 3.589413549e+01 1.56 3.411142056e+01 1.58 3.240457496e+01 1.60 3.077055772e+01 1.62 2.920644720e+01 1.64 2.770943643e+01 1.66 2.627682855e+01 1.68 2.490603257e+01 1.70 2.359455914e+01 1.72 2.234001665e+01 1.74 2.114010733e+01 1.76 1.999262363e+01 1.78 1.889544466e+01 1.80 1.784653283e+01 1.82 1.684393057e+01 1.84 1.588575723e+01 1.86 1.497020603e+01 1.88 1.409554125e+01 1.90 1.326009540e+01 1.92 1.246226657e+01 1.94 1.170051589e+01 1.96 1.097336508e+01 1.98 1.027939404e+01 2.00 9.617238650e+00 2.02 8.985588546e+00 2.04 8.383185045e+00 2.06 7.808819126e+00 2.08 7.261329508e+00 2.10 6.739600780e+00 2.12 6.242561629e+00 2.14 5.769183115e+00 2.16 5.318477032e+00 2.18 4.889494318e+00 2.20 4.481323536e+00 2.22 4.093089409e+00 2.24 3.723951419e+00 2.26 3.373102450e+00 2.28 3.039767494e+00 2.30 2.723202399e+00 2.32 2.422692674e+00 2.34 2.137552329e+00 2.36 1.867122774e+00 2.38 1.610771747e+00 2.40 1.367892297e+00 2.42 1.137901789e+00 2.44 9.202409691e-01 2.46 7.143730458e-01 2.48 5.197828202e-01 2.50 3.359758428e-01 2.52 1.624776063e-01 2.54 -1.167232224e-03 2.56 -1.553955977e-01 2.58 -3.006267164e-01 2.60 -4.372628052e-01 2.62 -5.656897369e-01 2.64 -6.862776772e-01 2.66 -7.993816994e-01 2.68 -9.053423735e-01 2.70 -1.004486335e+00 2.72 -1.097126827e+00 2.74 -1.183564230e+00 2.76 -1.264086559e+00 2.78 -1.338969957e+00 2.80 -1.408479151e+00 2.82 -1.472867909e+00 2.84 -1.532379465e+00 2.86 -1.587246936e+00 2.88 -1.637693720e+00 2.90 -1.683933878e+00 2.92 -1.726172501e+00 2.94 -1.764606070e+00 2.96 -1.799423793e+00 2.98 -1.830877281e+00 3.00 -1.859217877e+00 3.02 -1.884227646e+00 3.04 -1.906297060e+00 3.06 -1.925577621e+00 3.08 -1.942214340e+00 3.10 -1.956467245e+00 3.12 -1.969973476e+00 3.14 -1.981214740e+00 3.16 -1.988594496e+00 3.18 -1.993965551e+00 3.20 -1.997439125e+00 3.22 -1.999121558e+00 3.24 -1.999114508e+00 3.26 -1.997515133e+00 3.28 -1.994416280e+00 3.30 -1.989906653e+00 3.32 -1.984070986e+00 3.34 -1.976990199e+00 3.36 -1.968741554e+00 3.38 -1.959398807e+00 3.40 -1.949032344e+00 3.42 -1.937709328e+00 3.44 -1.925493822e+00 3.46 -1.912446921e+00 3.48 -1.898626871e+00 3.50 -1.884089191e+00 3.52 -1.868886780e+00 3.54 -1.853070027e+00 3.56 -1.836686917e+00 3.58 -1.819783130e+00 3.60 -1.802402136e+00 3.62 -1.784586170e+00 3.64 -1.766562383e+00 3.66 -1.749258419e+00 3.68 -1.731422265e+00 3.70 -1.712217472e+00 3.72 -1.692753491e+00 3.74 -1.673060799e+00 3.76 -1.653168299e+00 3.78 -1.633103395e+00 3.80 -1.612892056e+00 3.82 -1.592558870e+00 3.84 -1.572127114e+00 3.86 -1.551618802e+00 3.88 -1.531054745e+00 3.90 -1.510454603e+00 3.92 -1.489836932e+00 3.94 -1.469219237e+00 3.96 -1.448618015e+00 3.98 -1.428048802e+00 4.00 -1.407526213e+00 4.02 -1.387063987e+00 4.04 -1.366675024e+00 4.06 -1.346371420e+00 4.08 -1.326164512e+00 4.10 -1.306064903e+00 4.12 -1.286082501e+00 4.14 -1.266226550e+00 4.16 -1.246505660e+00 4.18 -1.226927839e+00 4.20 -1.207500516e+00 4.22 -1.188230575e+00 4.24 -1.169124375e+00 4.26 -1.150187778e+00 4.28 -1.131426173e+00 4.30 -1.112844498e+00 4.32 -1.094447261e+00 4.34 -1.076238563e+00 4.36 -1.058222118e+00 4.38 -1.040401271e+00 4.40 -1.022779017e+00 4.42 -1.005358020e+00 4.44 -9.881406256e-01 4.46 -9.711288845e-01 4.48 -9.543245619e-01 4.50 -9.377291547e-01 4.52 -9.213439059e-01 4.54 -9.051698175e-01 4.56 -8.892076642e-01 4.58 -8.734580055e-01 4.60 -8.579211976e-01 4.62 -8.425974053e-01 4.64 -8.274866121e-01 4.66 -8.125886315e-01 4.68 -7.979031163e-01 4.70 -7.834295684e-01 4.72 -7.691673480e-01 4.74 -7.551156820e-01 4.76 -7.412736725e-01 4.78 -7.276403048e-01 4.80 -7.142144548e-01 4.82 -7.009948961e-01 4.84 -6.879803071e-01 4.86 -6.751692777e-01 4.88 -6.625603151e-01 4.90 -6.501518502e-01 4.92 -6.379422430e-01 4.94 -6.259297881e-01 4.96 -6.141127198e-01 4.98 -6.024892174e-01 5.00 -5.910574092e-01 5.02 -5.798153775e-01 5.04 -5.687611623e-01 5.06 -5.578927659e-01 5.08 -5.472081565e-01 5.10 -5.367052713e-01 5.12 -5.263902617e-01 5.14 -5.168264626e-01 5.16 -5.101287877e-01 5.18 -5.051164590e-01 5.20 -4.956965282e-01 5.22 -4.868219455e-01 5.24 -4.780833535e-01 5.26 -4.694794805e-01 5.28 -4.610090265e-01 5.30 -4.526706652e-01 5.32 -4.444630468e-01 5.34 -4.363848001e-01 5.36 -4.284345347e-01 5.38 -4.206108431e-01 5.40 -4.129123029e-01 5.42 -4.053374782e-01 5.44 -3.978849221e-01 5.46 -3.905531779e-01 5.48 -3.833407807e-01 5.50 -3.762462594e-01 5.52 -3.692681377e-01 5.54 -3.624049358e-01 5.56 -3.556551715e-01 5.58 -3.490173617e-01 5.60 -3.424900232e-01 5.62 -3.360716742e-01 5.64 -3.297608353e-01 5.66 -3.235560301e-01 5.68 -3.174557866e-01 5.70 -3.114586380e-01 5.72 -3.055631232e-01 5.74 -2.997677881e-01 5.76 -2.940711856e-01 5.78 -2.884718773e-01 5.80 -2.829684330e-01 5.82 -2.775594322e-01 5.84 -2.722434641e-01 5.86 -2.670191286e-01 5.88 -2.618850362e-01 5.90 -2.568398090e-01 5.92 -2.516320425e-01 5.94 -2.430140644e-01 5.96 -2.194304000e-01 5.98 -1.449711765e-01 6.00 -2.826276182e-22