# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2025--Sharifi-H-Wick-C-D--Cu-Cr-Al # implementation = 2025--Sharifi-H--Cu-Cr-Al--LAMMPS--ipr1 # composition = AlCrCu2 # 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 2025-07-01 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 2.847525591e+02 2.847525591e+02 1.00 2.597597105e+02 2.597597105e+02 1.02 2.366778712e+02 2.366778712e+02 1.04 2.155089325e+02 2.155089325e+02 1.06 1.961975107e+02 1.961975107e+02 1.08 1.786513697e+02 1.786513697e+02 1.10 1.627398697e+02 1.627398697e+02 1.12 1.482825637e+02 1.482825637e+02 1.14 1.351886941e+02 1.351886941e+02 1.16 1.233629273e+02 1.233629273e+02 1.18 1.127011847e+02 1.127011847e+02 1.20 1.030970578e+02 1.030970578e+02 1.22 9.444619789e+01 9.444619789e+01 1.24 8.664919095e+01 8.664919095e+01 1.26 7.961331639e+01 7.961331639e+01 1.28 7.325349491e+01 7.325349491e+01 1.30 6.749265792e+01 6.749265792e+01 1.32 6.226171464e+01 6.226171464e+01 1.34 5.749925401e+01 5.749925401e+01 1.36 5.315108794e+01 5.315108794e+01 1.38 4.916966831e+01 4.916966831e+01 1.40 4.551346099e+01 4.551346099e+01 1.42 4.214631821e+01 4.214631821e+01 1.44 3.903686715e+01 3.903686715e+01 1.46 3.615792404e+01 3.615792404e+01 1.48 3.348595957e+01 3.348595957e+01 1.50 3.100062287e+01 3.100062287e+01 1.52 2.868430364e+01 2.868430364e+01 1.54 2.652174112e+01 2.652174112e+01 1.56 2.449966197e+01 2.449966197e+01 1.58 2.260649393e+01 2.260649393e+01 1.60 2.083212825e+01 2.083212825e+01 1.62 1.916768697e+01 1.916768697e+01 1.64 1.760532867e+01 1.760532867e+01 1.66 1.613809135e+01 1.613809135e+01 1.68 1.475975978e+01 1.475975978e+01 1.70 1.346475408e+01 1.346475408e+01 1.72 1.224803639e+01 1.224803639e+01 1.74 1.110503323e+01 1.110503323e+01 1.76 1.003157008e+01 1.003157008e+01 1.78 9.023818213e+00 9.023818213e+00 1.80 8.078267015e+00 8.078267015e+00 1.82 7.191628535e+00 7.191628535e+00 1.84 6.360762867e+00 6.360762867e+00 1.86 5.582667215e+00 5.582667215e+00 1.88 4.854469343e+00 4.854469343e+00 1.90 4.173425600e+00 4.173425600e+00 1.92 3.536919284e+00 3.536919284e+00 1.94 2.942458960e+00 2.942458960e+00 1.96 2.387676664e+00 2.387676664e+00 1.98 1.870325880e+00 1.870325880e+00 2.00 1.388279269e+00 1.388279269e+00 2.02 9.395261251e-01 9.395261251e-01 2.04 5.221774170e-01 5.221774170e-01 2.06 1.345145523e-01 1.345145523e-01 2.08 -2.250711848e-01 -2.250711848e-01 2.10 -5.581213791e-01 -5.581213791e-01 2.12 -8.661119213e-01 -8.661119213e-01 2.14 -1.150454310e+00 -1.150454310e+00 2.16 -1.412497106e+00 -1.412497106e+00 2.18 -1.653527512e+00 -1.653527512e+00 2.20 -1.874773053e+00 -1.874773053e+00 2.22 -2.077403337e+00 -2.077403337e+00 2.24 -2.262536161e+00 -2.262536161e+00 2.26 -2.431244309e+00 -2.431244309e+00 2.28 -2.584547089e+00 -2.584547089e+00 2.30 -2.723411918e+00 -2.723411918e+00 2.32 -2.848755136e+00 -2.848755136e+00 2.34 -2.961443833e+00 -2.961443833e+00 2.36 -3.062298070e+00 -3.062298070e+00 2.38 -3.152093028e+00 -3.152093028e+00 2.40 -3.231561093e+00 -3.231561093e+00 2.42 -3.301393868e+00 -3.301393868e+00 2.44 -3.362244118e+00 -3.362244118e+00 2.46 -3.414727670e+00 -3.414727670e+00 2.48 -3.459425744e+00 -3.459425744e+00 2.50 -3.496887086e+00 -3.496887086e+00 2.52 -3.527639152e+00 -3.527639152e+00 2.54 -3.552187206e+00 -3.552187206e+00 2.56 -3.571004268e+00 -3.571004268e+00 2.58 -3.584532580e+00 -3.584532580e+00 2.60 -3.593185487e+00 -3.593185487e+00 2.62 -3.597349203e+00 -3.597349203e+00 2.64 -3.597384482e+00 -3.597384482e+00 2.66 -3.593628177e+00 -3.593628177e+00 2.68 -3.586394721e+00 -3.586394721e+00 2.70 -3.575977507e+00 -3.575977507e+00 2.72 -3.562650195e+00 -3.562650195e+00 2.74 -3.546667941e+00 -3.546667941e+00 2.76 -3.528268544e+00 -3.528268544e+00 2.78 -3.507673539e+00 -3.507673539e+00 2.80 -3.485089208e+00 -3.485089208e+00 2.82 -3.460707546e+00 -3.460707546e+00 2.84 -3.434707161e+00 -3.434707161e+00 2.86 -3.407254116e+00 -3.407254116e+00 2.88 -3.378502732e+00 -3.378502732e+00 2.90 -3.348596333e+00 -3.348596333e+00 2.92 -3.317667949e+00 -3.317667949e+00 2.94 -3.285840977e+00 -3.285840977e+00 2.96 -3.253229801e+00 -3.253229801e+00 2.98 -3.219940375e+00 -3.219940375e+00 3.00 -3.186070770e+00 -3.186070770e+00 3.02 -3.151711334e+00 -3.151711334e+00 3.04 -3.116941429e+00 -3.116941429e+00 3.06 -3.081836638e+00 -3.081836638e+00 3.08 -3.046486619e+00 -3.046486619e+00 3.10 -3.010945711e+00 -3.010945711e+00 3.12 -2.975274204e+00 -2.975274204e+00 3.14 -2.939527739e+00 -2.939527739e+00 3.16 -2.903757399e+00 -2.903757399e+00 3.18 -2.868010024e+00 -2.868010024e+00 3.20 -2.832328493e+00 -2.832328493e+00 3.22 -2.796751999e+00 -2.796751999e+00 3.24 -2.761316305e+00 -2.761316305e+00 3.26 -2.726053978e+00 -2.726053978e+00 3.28 -2.690994615e+00 -2.690994615e+00 3.30 -2.656165051e+00 -2.656165051e+00 3.32 -2.621589554e+00 -2.621589554e+00 3.34 -2.587290010e+00 -2.587290010e+00 3.36 -2.553286094e+00 -2.553286094e+00 3.38 -2.519595427e+00 -2.519595427e+00 3.40 -2.486233733e+00 -2.486233733e+00 3.42 -2.453214971e+00 -2.453214971e+00 3.44 -2.420551472e+00 -2.420551472e+00 3.46 -2.388254061e+00 -2.388254061e+00 3.48 -2.356332167e+00 -2.356332167e+00 3.50 -2.324793936e+00 -2.324793936e+00 3.52 -2.293646326e+00 -2.293646326e+00 3.54 -2.262895202e+00 -2.262895202e+00 3.56 -2.232545423e+00 -2.232545423e+00 3.58 -2.202600922e+00 -2.202600922e+00 3.60 -2.173064784e+00 -2.173064784e+00 3.62 -2.143939310e+00 -2.143939310e+00 3.64 -2.115226090e+00 -2.115226090e+00 3.66 -2.086926058e+00 -2.086926058e+00 3.68 -2.059039551e+00 -2.059039551e+00 3.70 -2.031566362e+00 -2.031566362e+00 3.72 -2.004505787e+00 -2.004505787e+00 3.74 -1.977856671e+00 -1.977856671e+00 3.76 -1.951617447e+00 -1.951617447e+00 3.78 -1.925786181e+00 -1.925786181e+00 3.80 -1.900360601e+00 -1.900360601e+00 3.82 -1.875338134e+00 -1.875338134e+00 3.84 -1.850715936e+00 -1.850715936e+00 3.86 -1.826490916e+00 -1.826490916e+00 3.88 -1.802659767e+00 -1.802659767e+00 3.90 -1.779218988e+00 -1.779218988e+00 3.92 -1.756164901e+00 -1.756164901e+00 3.94 -1.733493677e+00 -1.733493677e+00 3.96 -1.711201351e+00 -1.711201351e+00 3.98 -1.689283835e+00 -1.689283835e+00 4.00 -1.667736940e+00 -1.667736940e+00 4.02 -1.646556379e+00 -1.646556379e+00 4.04 -1.625737788e+00 -1.625737788e+00 4.06 -1.605276731e+00 -1.605276731e+00 4.08 -1.585168709e+00 -1.585168709e+00 4.10 -1.565409169e+00 -1.565409169e+00 4.12 -1.545993511e+00 -1.545993511e+00 4.14 -1.526917094e+00 -1.526917094e+00 4.16 -1.508175238e+00 -1.508175238e+00 4.18 -1.489763228e+00 -1.489763228e+00 4.20 -1.471676320e+00 -1.471676320e+00 4.22 -1.453909740e+00 -1.453909740e+00 4.24 -1.436458686e+00 -1.436458686e+00 4.26 -1.419160897e+00 -1.419160897e+00 4.28 -1.398884215e+00 -1.398884215e+00 4.30 -1.366668393e+00 -1.366668393e+00 4.32 -1.316003954e+00 -1.316003954e+00 4.34 -1.290079665e+00 -1.290079665e+00 4.36 -1.276903720e+00 -1.276903720e+00 4.38 -1.263925330e+00 -1.263925330e+00 4.40 -1.251141089e+00 -1.251141089e+00 4.42 -1.238547516e+00 -1.238547516e+00 4.44 -1.226141053e+00 -1.226141053e+00 4.46 -1.213918063e+00 -1.213918063e+00 4.48 -1.201874826e+00 -1.201874826e+00 4.50 -1.190007535e+00 -1.190007535e+00 4.52 -1.178312294e+00 -1.178312294e+00 4.54 -1.166785116e+00 -1.166785116e+00 4.56 -1.155421921e+00 -1.155421921e+00 4.58 -1.144218533e+00 -1.144218533e+00 4.60 -1.133170685e+00 -1.133170685e+00 4.62 -1.122274011e+00 -1.122274011e+00 4.64 -1.111524054e+00 -1.111524054e+00 4.66 -1.100916268e+00 -1.100916268e+00 4.68 -1.090446016e+00 -1.090446016e+00 4.70 -1.080108580e+00 -1.080108580e+00 4.72 -1.069899164e+00 -1.069899164e+00 4.74 -1.059812903e+00 -1.059812903e+00 4.76 -1.049844871e+00 -1.049844871e+00 4.78 -1.039990089e+00 -1.039990089e+00 4.80 -1.030243540e+00 -1.030243540e+00 4.82 -1.020600182e+00 -1.020600182e+00 4.84 -1.011054960e+00 -1.011054960e+00 4.86 -1.001602825e+00 -1.001602825e+00 4.88 -9.922387514e-01 -9.922387514e-01 4.90 -9.829577542e-01 -9.829577542e-01 4.92 -9.714520698e-01 -9.714520698e-01 4.94 -9.282910517e-01 -9.282910517e-01 4.96 -7.766250955e-01 -7.766250955e-01 4.98 -4.213552094e-01 -4.213552094e-01 5.00 -2.579471059e-22 -2.576732608e-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 0.000000000e+00 0.000000000e+00 5.22 0.000000000e+00 0.000000000e+00 5.24 0.000000000e+00 0.000000000e+00 5.26 0.000000000e+00 0.000000000e+00 5.28 0.000000000e+00 0.000000000e+00 5.30 0.000000000e+00 0.000000000e+00 5.32 0.000000000e+00 0.000000000e+00 5.34 0.000000000e+00 0.000000000e+00 5.36 0.000000000e+00 0.000000000e+00 5.38 0.000000000e+00 0.000000000e+00 5.40 0.000000000e+00 0.000000000e+00 5.42 0.000000000e+00 0.000000000e+00 5.44 0.000000000e+00 0.000000000e+00 5.46 0.000000000e+00 0.000000000e+00 5.48 0.000000000e+00 0.000000000e+00 5.50 0.000000000e+00 0.000000000e+00 5.52 0.000000000e+00 0.000000000e+00 5.54 0.000000000e+00 0.000000000e+00 5.56 0.000000000e+00 0.000000000e+00 5.58 0.000000000e+00 0.000000000e+00 5.60 0.000000000e+00 0.000000000e+00 5.62 0.000000000e+00 0.000000000e+00 5.64 0.000000000e+00 0.000000000e+00 5.66 0.000000000e+00 0.000000000e+00 5.68 0.000000000e+00 0.000000000e+00 5.70 0.000000000e+00 0.000000000e+00 5.72 0.000000000e+00 0.000000000e+00 5.74 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