# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2015--Mendelev-M-I-Zhang-F-Ye-Z-et-al--Al-Sm # implementation = 2015--Mendelev-M-I--Al-Sm--LAMMPS--ipr1 # composition = Al2Sm # 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 nan 1.06 nan 1.08 nan 1.10 nan 1.12 nan 1.14 nan 1.16 7.349654861e+04 1.18 5.975254691e+04 1.20 4.749483484e+04 1.22 3.779075847e+04 1.24 3.013603995e+04 1.26 2.408243164e+04 1.28 1.928336389e+04 1.30 1.546995326e+04 1.32 1.243310624e+04 1.34 1.000961397e+04 1.36 8.071623927e+03 1.38 6.518785488e+03 1.40 5.272178087e+03 1.42 4.269562416e+03 1.44 3.461782342e+03 1.46 2.809900450e+03 1.48 2.283056663e+03 1.50 1.856731017e+03 1.52 1.511346291e+03 1.54 1.231237746e+03 1.56 1.003847998e+03 1.58 8.190971795e+02 1.60 6.688771338e+02 1.62 5.466467517e+02 1.64 4.471200517e+02 1.66 3.660254946e+02 1.68 2.999067351e+02 1.70 2.459626538e+02 1.72 2.019220320e+02 1.74 1.659434439e+02 1.76 1.365339688e+02 1.78 1.124822981e+02 1.80 9.280333433e+01 1.82 7.669328739e+01 1.84 6.349427282e+01 1.86 5.266817621e+01 1.88 4.377778004e+01 1.90 3.646804252e+01 1.92 3.044977969e+01 1.94 2.548694068e+01 1.96 2.138681055e+01 1.98 1.799191399e+01 2.00 1.517335274e+01 2.02 1.282580613e+01 2.04 1.086266775e+01 2.06 9.212998573e+00 2.08 7.819726752e+00 2.10 6.637568735e+00 2.12 5.628831723e+00 2.14 4.761899263e+00 2.16 4.010497649e+00 2.18 3.352445499e+00 2.20 2.769488114e+00 2.22 2.247655018e+00 2.24 1.776354731e+00 2.26 1.347405735e+00 2.28 9.543227806e-01 2.30 5.919468126e-01 2.32 2.561632568e-01 2.34 -5.638322911e-02 2.36 -3.485598653e-01 2.38 -6.229694093e-01 2.40 -8.821056255e-01 2.42 -1.128399158e+00 2.44 -1.363966242e+00 2.46 -1.590213020e+00 2.48 -1.807817918e+00 2.50 -2.017124183e+00 2.52 -2.218339046e+00 2.54 -2.411543744e+00 2.56 -2.596676290e+00 2.58 -2.773504333e+00 2.60 -2.941597877e+00 2.62 -3.100321718e+00 2.64 -3.248858933e+00 2.66 -3.386273533e+00 2.68 -3.511606575e+00 2.70 -3.623996322e+00 2.72 -3.720433106e+00 2.74 -3.799298197e+00 2.76 -3.862031620e+00 2.78 -3.910206126e+00 2.80 -3.945528846e+00 2.82 -3.969793346e+00 2.84 -3.984614180e+00 2.86 -3.991136739e+00 2.88 -3.990248331e+00 2.90 -3.982708272e+00 2.92 -3.969205654e+00 2.94 -3.950363514e+00 2.96 -3.926793788e+00 2.98 -3.899146489e+00 3.00 -3.868047481e+00 3.02 -3.834107823e+00 3.04 -3.797935243e+00 3.06 -3.760134926e+00 3.08 -3.721302602e+00 3.10 -3.682013597e+00 3.12 -3.642810825e+00 3.14 -3.604189134e+00 3.16 -3.566579592e+00 3.18 -3.530336308e+00 3.20 -3.495726796e+00 3.22 -3.462926530e+00 3.24 -3.432018052e+00 3.26 -3.402994705e+00 3.28 -3.375769392e+00 3.30 -3.350188982e+00 3.32 -3.326050952e+00 3.34 -3.303121322e+00 3.36 -3.281152898e+00 3.38 -3.259902023e+00 3.40 -3.239141725e+00 3.42 -3.218668226e+00 3.44 -3.198295986e+00 3.46 -3.177841865e+00 3.48 -3.157097448e+00 3.50 -3.135829205e+00 3.52 -3.113824803e+00 3.54 -3.090908776e+00 3.56 -3.066948720e+00 3.58 -3.041859485e+00 3.60 -3.015604868e+00 3.62 -2.988196341e+00 3.64 -2.959688281e+00 3.66 -2.930169152e+00 3.68 -2.899748042e+00 3.70 -2.868535974e+00 3.72 -2.836624061e+00 3.74 -2.804084816e+00 3.76 -2.770979919e+00 3.78 -2.737346620e+00 3.80 -2.703206826e+00 3.82 -2.668586870e+00 3.84 -2.633518333e+00 3.86 -2.598036690e+00 3.88 -2.562179991e+00 3.90 -2.525987625e+00 3.92 -2.489499196e+00 3.94 -2.452753555e+00 3.96 -2.415788033e+00 3.98 -2.378637911e+00 4.00 -2.341336198e+00 4.02 -2.303913946e+00 4.04 -2.266401223e+00 4.06 -2.228828586e+00 4.08 -2.191229077e+00 4.10 -2.153640823e+00 4.12 -2.116110295e+00 4.14 -2.078696293e+00 4.16 -2.041474716e+00 4.18 -2.004542155e+00 4.20 -1.967994855e+00 4.22 -1.931902493e+00 4.24 -1.896315303e+00 4.26 -1.861273566e+00 4.28 -1.826814079e+00 4.30 -1.792974080e+00 4.32 -1.759793108e+00 4.34 -1.727313222e+00 4.36 -1.695577986e+00 4.38 -1.664630564e+00 4.40 -1.634511271e+00 4.42 -1.605254854e+00 4.44 -1.576887765e+00 4.46 -1.549425652e+00 4.48 -1.522871229e+00 4.50 -1.497212724e+00 4.52 -1.472422944e+00 4.54 -1.448459115e+00 4.56 -1.425263494e+00 4.58 -1.402764756e+00 4.60 -1.380880164e+00 4.62 -1.359518437e+00 4.64 -1.338583216e+00 4.66 -1.317977009e+00 4.68 -1.297605431e+00 4.70 -1.277381551e+00 4.72 -1.257230104e+00 4.74 -1.237091281e+00 4.76 -1.216923809e+00 4.78 -1.196706962e+00 4.80 -1.176441120e+00 4.82 -1.156146483e+00 4.84 -1.135859461e+00 4.86 -1.115626282e+00 4.88 -1.095493280e+00 4.90 -1.075493222e+00 4.92 -1.055630164e+00 4.94 -1.035889043e+00 4.96 -1.016254116e+00 4.98 -9.967104455e-01 5.00 -9.772441771e-01 5.02 -9.578428701e-01 5.04 -9.384949151e-01 5.06 -9.191905273e-01 5.08 -8.999209445e-01 5.10 -8.806791112e-01 5.12 -8.614594390e-01 5.14 -8.422578709e-01 5.16 -8.230718821e-01 5.18 -8.039009798e-01 5.20 -7.847450629e-01 5.22 -7.656080415e-01 5.24 -7.464916320e-01 5.26 -7.274030075e-01 5.28 -7.083486112e-01 5.30 -6.893343173e-01 5.32 -6.703735815e-01 5.34 -6.514742220e-01 5.36 -6.326440608e-01 5.38 -6.139017982e-01 5.40 -5.952633477e-01 5.42 -5.767216235e-01 5.44 -5.583022517e-01 5.46 -5.400339513e-01 5.48 -5.219103022e-01 5.50 -5.037150357e-01 5.52 -4.856386575e-01 5.54 -4.679009966e-01 5.56 -4.506611006e-01 5.58 -4.340405192e-01 5.60 -4.182908341e-01 5.62 -4.030449185e-01 5.64 -3.877723378e-01 5.66 -3.720556763e-01 5.68 -3.555880749e-01 5.70 -3.384662377e-01 5.72 -3.208294691e-01 5.74 -3.028378058e-01 5.76 -2.846758399e-01 5.78 -2.662840909e-01 5.80 -2.476360314e-01 5.82 -2.287818001e-01 5.84 -2.098232339e-01 5.86 -1.908938592e-01 5.88 -1.721094270e-01 5.90 -1.537597401e-01 5.92 -1.361916572e-01 5.94 -1.196300399e-01 5.96 -1.042072275e-01 5.98 -8.998716557e-02 6.00 -7.698441039e-02