# 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 = Al2HV # 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 L2_1--AlCu2Mn--h L2_1--AlCu2Mn--h 0.50 nan nan 0.52 nan nan 0.54 nan nan 0.56 nan nan 0.58 nan nan 0.60 nan nan 0.62 nan nan 0.64 nan nan 0.66 nan nan 0.68 nan nan 0.70 nan nan 0.72 nan nan 0.74 nan nan 0.76 nan nan 0.78 nan nan 0.80 nan nan 0.82 nan nan 0.84 nan nan 0.86 nan nan 0.88 nan nan 0.90 nan nan 0.92 nan nan 0.94 nan nan 0.96 nan nan 0.98 4.333181077e+02 4.333181077e+02 1.00 4.058405931e+02 4.058405931e+02 1.02 3.800077328e+02 3.800077328e+02 1.04 3.557248675e+02 3.557248675e+02 1.06 3.329025902e+02 3.329025902e+02 1.08 3.114564692e+02 3.114564692e+02 1.10 2.913067837e+02 2.913067837e+02 1.12 2.723782725e+02 2.723782725e+02 1.14 2.545998953e+02 2.545998953e+02 1.16 2.379046054e+02 2.379046054e+02 1.18 2.222291336e+02 2.222291336e+02 1.20 2.075137839e+02 2.075137839e+02 1.22 1.937022387e+02 1.937022387e+02 1.24 1.807413742e+02 1.807413742e+02 1.26 1.685810861e+02 1.685810861e+02 1.28 1.571741228e+02 1.571741228e+02 1.30 1.464759294e+02 1.464759294e+02 1.32 1.364444979e+02 1.364444979e+02 1.34 1.270402264e+02 1.270402264e+02 1.36 1.182257859e+02 1.182257859e+02 1.38 1.099659938e+02 1.099659938e+02 1.40 1.022276938e+02 1.022276938e+02 1.42 9.497964332e+01 9.497964332e+01 1.44 8.819240606e+01 8.819240606e+01 1.46 8.183825068e+01 8.183825068e+01 1.48 7.589105515e+01 7.589105515e+01 1.50 7.032621592e+01 7.032621592e+01 1.52 6.512056247e+01 6.512056247e+01 1.54 6.025227621e+01 6.025227621e+01 1.56 5.570081391e+01 5.570081391e+01 1.58 5.144683551e+01 5.144683551e+01 1.60 4.747213560e+01 4.747213560e+01 1.62 4.375957891e+01 4.375957891e+01 1.64 4.029303933e+01 4.029303933e+01 1.66 3.705734221e+01 3.705734221e+01 1.68 3.403820997e+01 3.403820997e+01 1.70 3.122221071e+01 3.122221071e+01 1.72 2.859670959e+01 2.859670959e+01 1.74 2.614982309e+01 2.614982309e+01 1.76 2.387037569e+01 2.387037569e+01 1.78 2.174785901e+01 2.174785901e+01 1.80 1.977239332e+01 1.977239332e+01 1.82 1.793469108e+01 1.793469108e+01 1.84 1.622602264e+01 1.622602264e+01 1.86 1.463818382e+01 1.463818382e+01 1.88 1.316346537e+01 1.316346537e+01 1.90 1.179462406e+01 1.179462406e+01 1.92 1.052485555e+01 1.052485555e+01 1.94 9.347768661e+00 9.347768661e+00 1.96 8.257361202e+00 8.257361202e+00 1.98 7.247997134e+00 7.247997134e+00 2.00 6.314385027e+00 6.314385027e+00 2.02 5.451557796e+00 5.451557796e+00 2.04 4.654853531e+00 4.654853531e+00 2.06 3.919897470e+00 3.919897470e+00 2.08 3.242585007e+00 3.242585007e+00 2.10 2.619065633e+00 2.619065633e+00 2.12 2.045727861e+00 2.045727861e+00 2.14 1.519184980e+00 1.519184980e+00 2.16 1.036261634e+00 1.036261634e+00 2.18 5.939812019e-01 5.939812019e-01 2.20 1.895538858e-01 1.895538858e-01 2.22 -1.796345106e-01 -1.796345106e-01 2.24 -5.160331241e-01 -5.160331241e-01 2.26 -8.219359961e-01 -8.219359961e-01 2.28 -1.099491433e+00 -1.099491433e+00 2.30 -1.350710817e+00 -1.350710817e+00 2.32 -1.577476923e+00 -1.577476923e+00 2.34 -1.781551725e+00 -1.781551725e+00 2.36 -1.964583749e+00 -1.964583749e+00 2.38 -2.128115013e+00 -2.128115013e+00 2.40 -2.273587520e+00 -2.273587520e+00 2.42 -2.402349407e+00 -2.402349407e+00 2.44 -2.515660704e+00 -2.515660704e+00 2.46 -2.614698760e+00 -2.614698760e+00 2.48 -2.700563347e+00 -2.700563347e+00 2.50 -2.774281461e+00 -2.774281461e+00 2.52 -2.836811829e+00 -2.836811829e+00 2.54 -2.889049161e+00 -2.889049161e+00 2.56 -2.931828129e+00 -2.931828129e+00 2.58 -2.965927122e+00 -2.965927122e+00 2.60 -2.992071767e+00 -2.992071767e+00 2.62 -3.010938240e+00 -3.010938240e+00 2.64 -3.023156372e+00 -3.023156372e+00 2.66 -3.029312576e+00 -3.029312576e+00 2.68 -3.029952587e+00 -3.029952587e+00 2.70 -3.025584033e+00 -3.025584033e+00 2.72 -3.016678860e+00 -3.016678860e+00 2.74 -3.003675594e+00 -3.003675594e+00 2.76 -2.986981469e+00 -2.986981469e+00 2.78 -2.966974426e+00 -2.966974426e+00 2.80 -2.944004981e+00 -2.944004981e+00 2.82 -2.918397977e+00 -2.918397977e+00 2.84 -2.890454224e+00 -2.890454224e+00 2.86 -2.860452042e+00 -2.860452042e+00 2.88 -2.828648691e+00 -2.828648691e+00 2.90 -2.795281716e+00 -2.795281716e+00 2.92 -2.760570206e+00 -2.760570206e+00 2.94 -2.724715962e+00 -2.724715962e+00 2.96 -2.687904585e+00 -2.687904585e+00 2.98 -2.650306501e+00 -2.650306501e+00 3.00 -2.612077899e+00 -2.612077899e+00 3.02 -2.573361612e+00 -2.573361612e+00 3.04 -2.534287970e+00 -2.534287970e+00 3.06 -2.494975472e+00 -2.494975472e+00 3.08 -2.455531381e+00 -2.455531381e+00 3.10 -2.416052762e+00 -2.416052762e+00 3.12 -2.376626730e+00 -2.376626730e+00 3.14 -2.337331098e+00 -2.337331098e+00 3.16 -2.298234891e+00 -2.298234891e+00 3.18 -2.259398825e+00 -2.259398825e+00 3.20 -2.220875750e+00 -2.220875750e+00 3.22 -2.182711069e+00 -2.182711069e+00 3.24 -2.144943146e+00 -2.144943146e+00 3.26 -2.107603695e+00 -2.107603695e+00 3.28 -2.070718164e+00 -2.070718164e+00 3.30 -2.034306127e+00 -2.034306127e+00 3.32 -1.998381679e+00 -1.998381679e+00 3.34 -1.962953845e+00 -1.962953845e+00 3.36 -1.928027015e+00 -1.928027015e+00 3.38 -1.893601393e+00 -1.893601393e+00 3.40 -1.859673482e+00 -1.859673482e+00 3.42 -1.826236584e+00 -1.826236584e+00 3.44 -1.793281330e+00 -1.793281330e+00 3.46 -1.760796219e+00 -1.760796219e+00 3.48 -1.728768180e+00 -1.728768180e+00 3.50 -1.697183112e+00 -1.697183112e+00 3.52 -1.666026431e+00 -1.666026431e+00 3.54 -1.635283577e+00 -1.635283577e+00 3.56 -1.604940488e+00 -1.604940488e+00 3.58 -1.574984013e+00 -1.574984013e+00 3.60 -1.545402270e+00 -1.545402270e+00 3.62 -1.516184919e+00 -1.516184919e+00 3.64 -1.487323360e+00 -1.487323360e+00 3.66 -1.458810853e+00 -1.458810853e+00 3.68 -1.430642543e+00 -1.430642543e+00 3.70 -1.402815421e+00 -1.402815421e+00 3.72 -1.375328211e+00 -1.375328211e+00 3.74 -1.348181200e+00 -1.348181200e+00 3.76 -1.321376024e+00 -1.321376024e+00 3.78 -1.294915423e+00 -1.294915423e+00 3.80 -1.268802981e+00 -1.268802981e+00 3.82 -1.243042858e+00 -1.243042858e+00 3.84 -1.217639539e+00 -1.217639539e+00 3.86 -1.192597590e+00 -1.192597590e+00 3.88 -1.167921454e+00 -1.167921454e+00 3.90 -1.143615267e+00 -1.143615267e+00 3.92 -1.119682715e+00 -1.119682715e+00 3.94 -1.096126928e+00 -1.096126928e+00 3.96 -1.072950399e+00 -1.072950399e+00 3.98 -1.050154949e+00 -1.050154949e+00 4.00 -1.027741707e+00 -1.027741707e+00 4.02 -1.005711120e+00 -1.005711120e+00 4.04 -9.840629789e-01 -9.840629789e-01 4.06 -9.627964601e-01 -9.627964601e-01 4.08 -9.419101728e-01 -9.419101728e-01 4.10 -9.214022141e-01 -9.214022141e-01 4.12 -9.012702246e-01 -9.012702246e-01 4.14 -8.815114429e-01 -8.815114429e-01 4.16 -8.621227573e-01 -8.621227573e-01 4.18 -8.431007536e-01 -8.431007536e-01 4.20 -8.244417583e-01 -8.244417583e-01 4.22 -8.061418757e-01 -8.061418757e-01 4.24 -7.881970219e-01 -7.881970219e-01 4.26 -7.702445644e-01 -7.702445644e-01 4.28 -7.446586136e-01 -7.446586136e-01 4.30 -6.846316615e-01 -6.846316615e-01 4.32 -5.508261201e-01 -5.508261201e-01 4.34 -4.887506120e-01 -4.887506120e-01 4.36 -4.749893267e-01 -4.749893267e-01 4.38 -4.615857848e-01 -4.615857848e-01 4.40 -4.485319883e-01 -4.485319883e-01 4.42 -4.358200451e-01 -4.358200451e-01 4.44 -4.234421728e-01 -4.234421728e-01 4.46 -4.113907021e-01 -4.113907021e-01 4.48 -3.996580794e-01 -3.996580794e-01 4.50 -3.882368696e-01 -3.882368696e-01 4.52 -3.771197578e-01 -3.771197578e-01 4.54 -3.662995509e-01 -3.662995509e-01 4.56 -3.557691792e-01 -3.557691792e-01 4.58 -3.455216970e-01 -3.455216970e-01 4.60 -3.355502837e-01 -3.355502837e-01 4.62 -3.258482440e-01 -3.258482440e-01 4.64 -3.164090080e-01 -3.164090080e-01 4.66 -3.072261316e-01 -3.072261316e-01 4.68 -2.982932956e-01 -2.982932956e-01 4.70 -2.896043061e-01 -2.896043061e-01 4.72 -2.811530933e-01 -2.811530933e-01 4.74 -2.729337109e-01 -2.729337109e-01 4.76 -2.649403355e-01 -2.649403355e-01 4.78 -2.571672653e-01 -2.571672653e-01 4.80 -2.496089191e-01 -2.496089191e-01 4.82 -2.422598354e-01 -2.422598354e-01 4.84 -2.351146704e-01 -2.351146704e-01 4.86 -2.281681973e-01 -2.281681973e-01 4.88 -2.214153047e-01 -2.214153047e-01 4.90 -2.148509947e-01 -2.148509947e-01 4.92 -2.082991909e-01 -2.082991909e-01 4.94 -1.995042950e-01 -1.995042950e-01 4.96 -1.797672505e-01 -1.797672505e-01 4.98 -1.193831587e-01 -1.193831587e-01 5.00 -1.760247330e-22 -1.758867937e-22 5.02 0.000000000e+00 0.000000000e+00 5.04 0.000000000e+00 0.000000000e+00 5.06 0.000000000e+00 0.000000000e+00 5.08 0.000000000e+00 0.000000000e+00 5.10 0.000000000e+00 0.000000000e+00 5.12 0.000000000e+00 0.000000000e+00 5.14 0.000000000e+00 0.000000000e+00 5.16 0.000000000e+00 0.000000000e+00 5.18 0.000000000e+00 0.000000000e+00 5.20 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0.000000000e+00 0.000000000e+00 5.76 0.000000000e+00 0.000000000e+00 5.78 0.000000000e+00 0.000000000e+00 5.80 0.000000000e+00 0.000000000e+00 5.82 0.000000000e+00 0.000000000e+00 5.84 0.000000000e+00 0.000000000e+00 5.86 0.000000000e+00 0.000000000e+00 5.88 0.000000000e+00 0.000000000e+00 5.90 0.000000000e+00 0.000000000e+00 5.92 0.000000000e+00 0.000000000e+00 5.94 0.000000000e+00 0.000000000e+00 5.96 0.000000000e+00 0.000000000e+00 5.98 0.000000000e+00 0.000000000e+00 6.00 0.000000000e+00 0.000000000e+00