# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2004--Zhou-X-W-Johnson-R-A-Wadley-H-N-G--Cu-Ag-Au-Ni-Pd-Pt-Al-Pb-Fe-Mo-Ta-W-Mg-Co-Ti-Zr # implementation = 2004--Zhou-X-W--Cu-Ag-Au-Ni-Pd-Pt-Al-Pb-Fe-Mo-Ta-W-Mg-Co-Ti-Zr--LAMMPS--ipr1 # composition = PdTa2Ti # 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 2024-04-11 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 nan nan 1.00 nan nan 1.02 nan nan 1.04 nan nan 1.06 nan nan 1.08 nan nan 1.10 nan nan 1.12 nan nan 1.14 nan nan 1.16 nan nan 1.18 nan nan 1.20 nan nan 1.22 nan nan 1.24 nan nan 1.26 nan nan 1.28 3.788338129e+02 3.788338129e+02 1.30 3.519244279e+02 3.519244279e+02 1.32 3.269887388e+02 3.269887388e+02 1.34 3.038704283e+02 3.038704283e+02 1.36 2.824226155e+02 2.824226155e+02 1.38 2.625084480e+02 2.625084480e+02 1.40 2.440025100e+02 2.440025100e+02 1.42 2.267916114e+02 2.267916114e+02 1.44 2.107743838e+02 2.107743838e+02 1.46 1.958600315e+02 1.958600315e+02 1.48 1.819667959e+02 1.819667959e+02 1.50 1.690204663e+02 1.690204663e+02 1.52 1.569530660e+02 1.569530660e+02 1.54 1.457017576e+02 1.457017576e+02 1.56 1.352080280e+02 1.352080280e+02 1.58 1.254172570e+02 1.254172570e+02 1.60 1.162786634e+02 1.162786634e+02 1.62 1.077454491e+02 1.077454491e+02 1.64 9.977490150e+01 9.977490150e+01 1.66 9.232828010e+01 9.232828010e+01 1.68 8.537042794e+01 8.537042794e+01 1.70 7.886916164e+01 7.886916164e+01 1.72 7.279458272e+01 7.279458272e+01 1.74 6.711850599e+01 6.711850599e+01 1.76 6.181413480e+01 6.181413480e+01 1.78 5.685596442e+01 5.685596442e+01 1.80 5.221981422e+01 5.221981422e+01 1.82 4.788290642e+01 4.788290642e+01 1.84 4.382394989e+01 4.382394989e+01 1.86 4.002321684e+01 4.002321684e+01 1.88 3.646270560e+01 3.646270560e+01 1.90 3.313221582e+01 3.313221582e+01 1.92 3.002014516e+01 3.002014516e+01 1.94 2.711258369e+01 2.711258369e+01 1.96 2.440557277e+01 2.440557277e+01 1.98 2.189605639e+01 2.189605639e+01 2.00 1.957192237e+01 1.957192237e+01 2.02 1.742148280e+01 1.742148280e+01 2.04 1.543332880e+01 1.543332880e+01 2.06 1.359632076e+01 1.359632076e+01 2.08 1.189969191e+01 1.189969191e+01 2.10 1.033320088e+01 1.033320088e+01 2.12 8.887266794e+00 8.887266794e+00 2.14 7.553047328e+00 7.553047328e+00 2.16 6.322454756e+00 6.322454756e+00 2.18 5.188123918e+00 5.188123918e+00 2.20 4.143348726e+00 4.143348726e+00 2.22 3.181998137e+00 3.181998137e+00 2.24 2.298419191e+00 2.298419191e+00 2.26 1.487334712e+00 1.487334712e+00 2.28 7.437470444e-01 7.437470444e-01 2.30 6.286200402e-02 6.286200402e-02 2.32 -5.599543649e-01 -5.599543649e-01 2.34 -1.129180785e+00 -1.129180785e+00 2.36 -1.649113143e+00 -1.649113143e+00 2.38 -2.123817248e+00 -2.123817248e+00 2.40 -2.557078909e+00 -2.557078909e+00 2.42 -2.952366280e+00 -2.952366280e+00 2.44 -3.312813708e+00 -3.312813708e+00 2.46 -3.641229374e+00 -3.641229374e+00 2.48 -3.940121318e+00 -3.940121318e+00 2.50 -4.211732179e+00 -4.211732179e+00 2.52 -4.458073074e+00 -4.458073074e+00 2.54 -4.680951509e+00 -4.680951509e+00 2.56 -4.881993613e+00 -4.881993613e+00 2.58 -5.062648970e+00 -5.062648970e+00 2.60 -5.224059990e+00 -5.224059990e+00 2.62 -5.367540392e+00 -5.367540392e+00 2.64 -5.494368668e+00 -5.494368668e+00 2.66 -5.605704659e+00 -5.605704659e+00 2.68 -5.702609996e+00 -5.702609996e+00 2.70 -5.786061953e+00 -5.786061953e+00 2.72 -5.856962351e+00 -5.856962351e+00 2.74 -5.916143306e+00 -5.916143306e+00 2.76 -5.964285961e+00 -5.964285961e+00 2.78 -6.001726910e+00 -6.001726910e+00 2.80 -6.028757373e+00 -6.028757373e+00 2.82 -6.045695910e+00 -6.045695910e+00 2.84 -6.052883239e+00 -6.052883239e+00 2.86 -6.050680351e+00 -6.050680351e+00 2.88 -6.039478585e+00 -6.039478585e+00 2.90 -6.019716805e+00 -6.019716805e+00 2.92 -5.991781196e+00 -5.991781196e+00 2.94 -5.956071181e+00 -5.956071181e+00 2.96 -5.913003177e+00 -5.913003177e+00 2.98 -5.863002811e+00 -5.863002811e+00 3.00 -5.806497070e+00 -5.806497070e+00 3.02 -5.744005877e+00 -5.744005877e+00 3.04 -5.676151250e+00 -5.676151250e+00 3.06 -5.603195598e+00 -5.603195598e+00 3.08 -5.525332126e+00 -5.525332126e+00 3.10 -5.442711162e+00 -5.442711162e+00 3.12 -5.355486543e+00 -5.355486543e+00 3.14 -5.263819248e+00 -5.263819248e+00 3.16 -5.167884727e+00 -5.167884727e+00 3.18 -5.067885015e+00 -5.067885015e+00 3.20 -4.964065199e+00 -4.964065199e+00 3.22 -4.856747075e+00 -4.856747075e+00 3.24 -4.746321287e+00 -4.746321287e+00 3.26 -4.633236109e+00 -4.633236109e+00 3.28 -4.517994846e+00 -4.517994846e+00 3.30 -4.401145820e+00 -4.401145820e+00 3.32 -4.283265392e+00 -4.283265392e+00 3.34 -4.164935540e+00 -4.164935540e+00 3.36 -4.046718414e+00 -4.046718414e+00 3.38 -3.929130868e+00 -3.929130868e+00 3.40 -3.812622000e+00 -3.812622000e+00 3.42 -3.697556311e+00 -3.697556311e+00 3.44 -3.584203943e+00 -3.584203943e+00 3.46 -3.472738647e+00 -3.472738647e+00 3.48 -3.363242709e+00 -3.363242709e+00 3.50 -3.255717415e+00 -3.255717415e+00 3.52 -3.150097173e+00 -3.150097173e+00 3.54 -3.046265364e+00 -3.046265364e+00 3.56 -2.944070357e+00 -2.944070357e+00 3.58 -2.843340657e+00 -2.843340657e+00 3.60 -2.743898773e+00 -2.743898773e+00 3.62 -2.645573848e+00 -2.645573848e+00 3.64 -2.548213355e+00 -2.548213355e+00 3.66 -2.451694059e+00 -2.451694059e+00 3.68 -2.355932219e+00 -2.355932219e+00 3.70 -2.260892630e+00 -2.260892630e+00 3.72 -2.166595848e+00 -2.166595848e+00 3.74 -2.073122771e+00 -2.073122771e+00 3.76 -1.980615811e+00 -1.980615811e+00 3.78 -1.889276058e+00 -1.889276058e+00 3.80 -1.799356207e+00 -1.799356207e+00 3.82 -1.711149413e+00 -1.711149413e+00 3.84 -1.624974758e+00 -1.624974758e+00 3.86 -1.541160432e+00 -1.541160432e+00 3.88 -1.460026073e+00 -1.460026073e+00 3.90 -1.381865842e+00 -1.381865842e+00 3.92 -1.306933729e+00 -1.306933729e+00 3.94 -1.235432408e+00 -1.235432408e+00 3.96 -1.167506074e+00 -1.167506074e+00 3.98 -1.103237918e+00 -1.103237918e+00 4.00 -1.042651611e+00 -1.042651611e+00 4.02 -9.857162174e-01 -9.857162174e-01 4.04 -9.323535785e-01 -9.323535785e-01 4.06 -8.824470902e-01 -8.824470902e-01 4.08 -8.358508887e-01 -8.358508887e-01 4.10 -7.923985267e-01 -7.923985267e-01 4.12 -7.519110690e-01 -7.519110690e-01 4.14 -7.142029276e-01 -7.142029276e-01 4.16 -6.790872017e-01 -6.790872017e-01 4.18 -6.463791773e-01 -6.463791773e-01 4.20 -6.158988125e-01 -6.158988125e-01 4.22 -5.874723794e-01 -5.874723794e-01 4.24 -5.609335311e-01 -5.609335311e-01 4.26 -5.361240087e-01 -5.361240087e-01 4.28 -5.128941313e-01 -5.128941313e-01 4.30 -4.911031460e-01 -4.911031460e-01 4.32 -4.706194632e-01 -4.706194632e-01 4.34 -4.513207765e-01 -4.513207765e-01 4.36 -4.330940564e-01 -4.330940564e-01 4.38 -4.158354148e-01 -4.158354148e-01 4.40 -3.994498495e-01 -3.994498495e-01 4.42 -3.838508883e-01 -3.838508883e-01 4.44 -3.689601645e-01 -3.689601645e-01 4.46 -3.547069602e-01 -3.547069602e-01 4.48 -3.410277124e-01 -3.410277124e-01 4.50 -3.278653967e-01 -3.278653967e-01 4.52 -3.151698174e-01 -3.151698174e-01 4.54 -3.028968412e-01 -3.028968412e-01 4.56 -2.910080994e-01 -2.910080994e-01 4.58 -2.794708726e-01 -2.794708726e-01 4.60 -2.682580076e-01 -2.682580076e-01 4.62 -2.573478480e-01 -2.573478480e-01 4.64 -2.467241460e-01 -2.467241460e-01 4.66 -2.363759169e-01 -2.363759169e-01 4.68 -2.262971924e-01 -2.262971924e-01 4.70 -2.164866348e-01 -2.164866348e-01 4.72 -2.069469836e-01 -2.069469836e-01 4.74 -1.976843265e-01 -1.976843265e-01 4.76 -1.887072114e-01 -1.887072114e-01 4.78 -1.800256404e-01 -1.800256404e-01 4.80 -1.716499719e-01 -1.716499719e-01 4.82 -1.635900717e-01 -1.635900717e-01 4.84 -1.558541289e-01 -1.558541289e-01 4.86 -1.484481327e-01 -1.484481327e-01 4.88 -1.413753494e-01 -1.413753494e-01 4.90 -1.346361112e-01 -1.346361112e-01 4.92 -1.282278546e-01 -1.282278546e-01 4.94 -1.221453619e-01 -1.221453619e-01 4.96 -1.163811454e-01 -1.163811454e-01 4.98 -1.109258968e-01 -1.109258968e-01 5.00 -1.057689374e-01 -1.057689374e-01 5.02 -1.008986168e-01 -1.008986168e-01 5.04 -9.630263032e-02 -9.630263032e-02 5.06 -9.196824277e-02 -9.196824277e-02 5.08 -8.788241299e-02 -8.788241299e-02 5.10 -8.403184509e-02 -8.403184509e-02 5.12 -8.040320189e-02 -8.040320189e-02 5.14 -7.698304307e-02 -7.698304307e-02 5.16 -7.375787002e-02 -7.375787002e-02 5.18 -7.071420748e-02 -7.071420748e-02 5.20 -6.783870493e-02 -6.783870493e-02 5.22 -6.511824984e-02 -6.511824984e-02 5.24 -6.254008221e-02 -6.254008221e-02 5.26 -6.009189957e-02 -6.009189957e-02 5.28 -5.776194401e-02 -5.776194401e-02 5.30 -5.553906646e-02 -5.553906646e-02 5.32 -5.341276650e-02 -5.341276650e-02 5.34 -5.137320972e-02 -5.137320972e-02 5.36 -4.941122424e-02 -4.941122424e-02 5.38 -4.751828497e-02 -4.751828497e-02 5.40 -4.568648856e-02 -4.568648856e-02 5.42 -4.390852470e-02 -4.390852470e-02 5.44 -4.217764913e-02 -4.217764913e-02 5.46 -4.048766242e-02 -4.048766242e-02 5.48 -3.883289820e-02 -3.883289820e-02 5.50 -3.720822348e-02 -3.720822348e-02 5.52 -3.560905288e-02 -3.560905288e-02 5.54 -3.403137722e-02 -3.403137722e-02 5.56 -3.247180798e-02 -3.247180798e-02 5.58 -3.092763274e-02 -3.092763274e-02 5.60 -2.939687976e-02 -2.939687976e-02 5.62 -2.787838723e-02 -2.787838723e-02 5.64 -2.637186984e-02 -2.637186984e-02 5.66 -2.487797430e-02 -2.487797430e-02 5.68 -2.339831403e-02 -2.339831403e-02 5.70 -2.193547289e-02 -2.193547289e-02 5.72 -2.049296854e-02 -2.049296854e-02 5.74 -1.907516810e-02 -1.907516810e-02 5.76 -1.768715051e-02 -1.768715051e-02 5.78 -1.633437980e-02 -1.633437980e-02 5.80 -1.502272535e-02 -1.502272535e-02 5.82 -1.375820192e-02 -1.375820192e-02 5.84 -1.254657981e-02 -1.254657981e-02 5.86 -1.139311732e-02 -1.139311732e-02 5.88 -1.030232193e-02 -1.030232193e-02 5.90 -9.277758462e-03 -9.277758462e-03 5.92 -8.321917514e-03 -8.321917514e-03 5.94 -7.436151055e-03 -7.436151055e-03 5.96 -6.620674769e-03 -6.620674769e-03 5.98 -5.874630511e-03 -5.874630511e-03 6.00 -5.196197368e-03 -5.196197368e-03