# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2013--Shim-J-H-Ko-W-S-Kim-K-H-et-al--V-Al-H # implementation = 2013--Shim-J-H--V-Al-H--LAMMPS--ipr1 # composition = AlV2 # 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 6.601047353e+02 0.92 6.197902844e+02 0.94 5.818064783e+02 0.96 5.460229636e+02 0.98 5.123165073e+02 1.00 4.805706139e+02 1.02 4.506751653e+02 1.04 4.225260778e+02 1.06 3.960249777e+02 1.08 3.710788949e+02 1.10 3.475999715e+02 1.12 3.255051863e+02 1.14 3.047160942e+02 1.16 2.851585790e+02 1.18 2.667626192e+02 1.20 2.494620671e+02 1.22 2.331944383e+02 1.24 2.179007134e+02 1.26 2.035251503e+02 1.28 1.900151056e+02 1.30 1.773208664e+02 1.32 1.653954909e+02 1.34 1.541946570e+02 1.36 1.436765198e+02 1.38 1.338015760e+02 1.40 1.245325361e+02 1.42 1.158342029e+02 1.44 1.076733575e+02 1.46 1.000186501e+02 1.48 9.284049759e+01 1.50 8.611098657e+01 1.52 7.980378129e+01 1.54 7.389403676e+01 1.56 6.835831640e+01 1.58 6.317451442e+01 1.60 5.832178205e+01 1.62 5.378045801e+01 1.64 4.953200271e+01 1.66 4.555893588e+01 1.68 4.184477780e+01 1.70 3.837399358e+01 1.72 3.513194045e+01 1.74 3.210481811e+01 1.76 2.927962156e+01 1.78 2.664409664e+01 1.80 2.418669801e+01 1.82 2.189654933e+01 1.84 1.976340573e+01 1.86 1.777761827e+01 1.88 1.593010038e+01 1.90 1.421229614e+01 1.92 1.261615032e+01 1.94 1.113408000e+01 1.96 9.758947907e+00 1.98 8.484037058e+00 2.00 7.303026887e+00 2.02 6.209970723e+00 2.04 5.199274439e+00 2.06 4.265676342e+00 2.08 3.404228179e+00 2.10 2.610277157e+00 2.12 1.879449017e+00 2.14 1.207632030e+00 2.16 5.909618620e-01 2.18 2.580734557e-02 2.20 -4.912430116e-01 2.22 -9.633937370e-01 2.24 -1.393654369e+00 2.26 -1.784850800e+00 2.28 -2.139635955e+00 2.30 -2.460499861e+00 2.32 -2.749779178e+00 2.34 -3.009666161e+00 2.36 -3.242217125e+00 2.38 -3.449360442e+00 2.40 -3.632904060e+00 2.42 -3.794542613e+00 2.44 -3.935864121e+00 2.46 -4.058356588e+00 2.48 -4.163433428e+00 2.50 -4.252420208e+00 2.52 -4.326431537e+00 2.54 -4.386675512e+00 2.56 -4.434221141e+00 2.58 -4.470069116e+00 2.60 -4.495162433e+00 2.62 -4.510361061e+00 2.64 -4.516477751e+00 2.66 -4.514281401e+00 2.68 -4.504483124e+00 2.70 -4.487746413e+00 2.72 -4.464690050e+00 2.74 -4.435890850e+00 2.76 -4.401886254e+00 2.78 -4.363176753e+00 2.80 -4.320228183e+00 2.82 -4.273473881e+00 2.84 -4.223316709e+00 2.86 -4.170130966e+00 2.88 -4.114264182e+00 2.90 -4.056038803e+00 2.92 -3.995753787e+00 2.94 -3.933686087e+00 2.96 -3.870092064e+00 2.98 -3.805208802e+00 3.00 -3.739255350e+00 3.02 -3.672435380e+00 3.04 -3.604952580e+00 3.06 -3.536981512e+00 3.08 -3.468612613e+00 3.10 -3.400036067e+00 3.12 -3.331385727e+00 3.14 -3.262783362e+00 3.16 -3.194340274e+00 3.18 -3.126158008e+00 3.20 -3.058329012e+00 3.22 -2.990937255e+00 3.24 -2.924058813e+00 3.26 -2.857762415e+00 3.28 -2.792109954e+00 3.30 -2.727156964e+00 3.32 -2.662953075e+00 3.34 -2.599542432e+00 3.36 -2.536964087e+00 3.38 -2.475252375e+00 3.40 -2.414437253e+00 3.42 -2.354544628e+00 3.44 -2.295596660e+00 3.46 -2.237612044e+00 3.48 -2.180606277e+00 3.50 -2.124591902e+00 3.52 -2.069578744e+00 3.54 -2.015574126e+00 3.56 -1.962583068e+00 3.58 -1.910608477e+00 3.60 -1.859651325e+00 3.62 -1.809710811e+00 3.64 -1.760784516e+00 3.66 -1.712868544e+00 3.68 -1.665957655e+00 3.70 -1.620045392e+00 3.72 -1.575124193e+00 3.74 -1.531185497e+00 3.76 -1.488219851e+00 3.78 -1.446216992e+00 3.80 -1.405165944e+00 3.82 -1.365055090e+00 3.84 -1.325872248e+00 3.86 -1.287604743e+00 3.88 -1.250239466e+00 3.90 -1.213762936e+00 3.92 -1.178161353e+00 3.94 -1.143420649e+00 3.96 -1.109526534e+00 3.98 -1.076464537e+00 4.00 -1.044220051e+00 4.02 -1.012778361e+00 4.04 -9.821246853e-01 4.06 -9.522442005e-01 4.08 -9.231220718e-01 4.10 -8.947434785e-01 4.12 -8.670936366e-01 4.14 -8.401578208e-01 4.16 -8.139213834e-01 4.18 -7.883697719e-01 4.20 -7.634885449e-01 4.22 -7.392633867e-01 4.24 -7.156801195e-01 4.26 -6.924086170e-01 4.28 -6.631167140e-01 4.30 -6.109519684e-01 4.32 -5.321718151e-01 4.34 -4.973079346e-01 4.36 -4.806747775e-01 4.38 -4.644937940e-01 4.40 -4.487544749e-01 4.42 -4.334464851e-01 4.44 -4.185596656e-01 4.46 -4.040840350e-01 4.48 -3.900097906e-01 4.50 -3.763273093e-01 4.52 -3.630271476e-01 4.54 -3.501000421e-01 4.56 -3.375369086e-01 4.58 -3.253288419e-01 4.60 -3.134671146e-01 4.62 -3.019431766e-01 4.64 -2.907486532e-01 4.66 -2.798753439e-01 4.68 -2.693152209e-01 4.70 -2.590604270e-01 4.72 -2.491032739e-01 4.74 -2.394362401e-01 4.76 -2.300519687e-01 4.78 -2.209432652e-01 4.80 -2.121030953e-01 4.82 -2.035245823e-01 4.84 -1.952010050e-01 4.86 -1.871257948e-01 4.88 -1.792925336e-01 4.90 -1.716949508e-01 4.92 -1.640058449e-01 4.94 -1.522953540e-01 4.96 -1.264985496e-01 4.98 -7.149107452e-02 5.00 -1.545773392e-22 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