# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2021--Huang-X-Liu-L-Duan-X-et-al--Hf-Nb-Ta-Ti-Zr # implementation = 2021--Huang-X--Hf-Nb-Ta-Ti-Zr--LAMMPS--ipr1 # composition = Hf2TiZr # 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 1.144226707e+02 1.144226707e+02 1.00 1.113759836e+02 1.113759836e+02 1.02 1.083291010e+02 1.083291010e+02 1.04 1.052879882e+02 1.052879882e+02 1.06 1.022581297e+02 1.022581297e+02 1.08 9.924455664e+01 9.924455664e+01 1.10 9.625187400e+01 9.625187400e+01 1.12 9.328428572e+01 9.328428572e+01 1.14 9.034561874e+01 9.034561874e+01 1.16 8.743934583e+01 8.743934583e+01 1.18 8.456860722e+01 8.456860722e+01 1.20 8.173623109e+01 8.173623109e+01 1.22 7.894475305e+01 7.894475305e+01 1.24 7.619643453e+01 7.619643453e+01 1.26 7.349328023e+01 7.349328023e+01 1.28 7.083705469e+01 7.083705469e+01 1.30 6.822929796e+01 6.822929796e+01 1.32 6.567134036e+01 6.567134036e+01 1.34 6.316431656e+01 6.316431656e+01 1.36 6.070917883e+01 6.070917883e+01 1.38 5.830670960e+01 5.830670960e+01 1.40 5.595753332e+01 5.595753332e+01 1.42 5.366212765e+01 5.366212765e+01 1.44 5.142083407e+01 5.142083407e+01 1.46 4.923386790e+01 4.923386790e+01 1.48 4.710132768e+01 4.710132768e+01 1.50 4.502320414e+01 4.502320414e+01 1.52 4.299938856e+01 4.299938856e+01 1.54 4.102968070e+01 4.102968070e+01 1.56 3.911379624e+01 3.911379624e+01 1.58 3.725137385e+01 3.725137385e+01 1.60 3.544198175e+01 3.544198175e+01 1.62 3.368512396e+01 3.368512396e+01 1.64 3.198024614e+01 3.198024614e+01 1.66 3.032674110e+01 3.032674110e+01 1.68 2.872395393e+01 2.872395393e+01 1.70 2.717118687e+01 2.717118687e+01 1.72 2.566770384e+01 2.566770384e+01 1.74 2.421273469e+01 2.421273469e+01 1.76 2.280547921e+01 2.280547921e+01 1.78 2.144511082e+01 2.144511082e+01 1.80 2.013078010e+01 2.013078010e+01 1.82 1.886161801e+01 1.886161801e+01 1.84 1.763673896e+01 1.763673896e+01 1.86 1.645524363e+01 1.645524363e+01 1.88 1.531622158e+01 1.531622158e+01 1.90 1.421875376e+01 1.421875376e+01 1.92 1.316191475e+01 1.316191475e+01 1.94 1.214477489e+01 1.214477489e+01 1.96 1.116640222e+01 1.116640222e+01 1.98 1.022586433e+01 1.022586433e+01 2.00 9.322230022e+00 9.322230022e+00 2.02 8.454570820e+00 8.454570820e+00 2.04 7.621962442e+00 7.621962442e+00 2.06 6.823486076e+00 6.823486076e+00 2.08 6.058229587e+00 6.058229587e+00 2.10 5.325288603e+00 5.325288603e+00 2.12 4.623767519e+00 4.623767519e+00 2.14 3.952780394e+00 3.952780394e+00 2.16 3.311451777e+00 3.311451777e+00 2.18 2.698917443e+00 2.698917443e+00 2.20 2.114325057e+00 2.114325057e+00 2.22 1.556834766e+00 1.556834766e+00 2.24 1.025619728e+00 1.025619728e+00 2.26 5.198665715e-01 5.198665715e-01 2.28 3.877580592e-02 3.877580592e-02 2.30 -4.184378291e-01 -4.184378291e-01 2.32 -8.525450637e-01 -8.525450637e-01 2.34 -1.264301844e+00 -1.264301844e+00 2.36 -1.654449122e+00 -1.654449122e+00 2.38 -2.023712693e+00 -2.023712693e+00 2.40 -2.372803059e+00 -2.372803059e+00 2.42 -2.702415344e+00 -2.702415344e+00 2.44 -3.013229225e+00 -3.013229225e+00 2.46 -3.305908911e+00 -3.305908911e+00 2.48 -3.581103135e+00 -3.581103135e+00 2.50 -3.839445183e+00 -3.839445183e+00 2.52 -4.081552944e+00 -4.081552944e+00 2.54 -4.308028979e+00 -4.308028979e+00 2.56 -4.519460615e+00 -4.519460615e+00 2.58 -4.716420203e+00 -4.716420203e+00 2.60 -4.899473600e+00 -4.899473600e+00 2.62 -5.069183422e+00 -5.069183422e+00 2.64 -5.226095883e+00 -5.226095883e+00 2.66 -5.370739995e+00 -5.370739995e+00 2.68 -5.503627985e+00 -5.503627985e+00 2.70 -5.625255698e+00 -5.625255698e+00 2.72 -5.736103001e+00 -5.736103001e+00 2.74 -5.836634178e+00 -5.836634178e+00 2.76 -5.927298321e+00 -5.927298321e+00 2.78 -6.008529671e+00 -6.008529671e+00 2.80 -6.080748016e+00 -6.080748016e+00 2.82 -6.144359099e+00 -6.144359099e+00 2.84 -6.199754986e+00 -6.199754986e+00 2.86 -6.247314427e+00 -6.247314427e+00 2.88 -6.287403211e+00 -6.287403211e+00 2.90 -6.320374512e+00 -6.320374512e+00 2.92 -6.346569230e+00 -6.346569230e+00 2.94 -6.366324407e+00 -6.366324407e+00 2.96 -6.379991609e+00 -6.379991609e+00 2.98 -6.387912663e+00 -6.387912663e+00 3.00 -6.390413883e+00 -6.390413883e+00 3.02 -6.388242545e+00 -6.388242545e+00 3.04 -6.387216696e+00 -6.387216696e+00 3.06 -6.389783774e+00 -6.389783774e+00 3.08 -6.373988811e+00 -6.373988811e+00 3.10 -6.353882278e+00 -6.353882278e+00 3.12 -6.329973744e+00 -6.329973744e+00 3.14 -6.302478092e+00 -6.302478092e+00 3.16 -6.271601633e+00 -6.271601633e+00 3.18 -6.237542409e+00 -6.237542409e+00 3.20 -6.200490486e+00 -6.200490486e+00 3.22 -6.160628231e+00 -6.160628231e+00 3.24 -6.118130584e+00 -6.118130584e+00 3.26 -6.073165322e+00 -6.073165322e+00 3.28 -6.025893312e+00 -6.025893312e+00 3.30 -5.976468754e+00 -5.976468754e+00 3.32 -5.925039420e+00 -5.925039420e+00 3.34 -5.871746878e+00 -5.871746878e+00 3.36 -5.816726720e+00 -5.816726720e+00 3.38 -5.760108766e+00 -5.760108766e+00 3.40 -5.702017281e+00 -5.702017281e+00 3.42 -5.642571162e+00 -5.642571162e+00 3.44 -5.581884144e+00 -5.581884144e+00 3.46 -5.520064972e+00 -5.520064972e+00 3.48 -5.457217594e+00 -5.457217594e+00 3.50 -5.393441324e+00 -5.393441324e+00 3.52 -5.328831017e+00 -5.328831017e+00 3.54 -5.263477229e+00 -5.263477229e+00 3.56 -5.197466372e+00 -5.197466372e+00 3.58 -5.130880868e+00 -5.130880868e+00 3.60 -5.063799295e+00 -5.063799295e+00 3.62 -4.996296529e+00 -4.996296529e+00 3.64 -4.928443878e+00 -4.928443878e+00 3.66 -4.860309220e+00 -4.860309220e+00 3.68 -4.791957123e+00 -4.791957123e+00 3.70 -4.723448977e+00 -4.723448977e+00 3.72 -4.654843105e+00 -4.654843105e+00 3.74 -4.586194886e+00 -4.586194886e+00 3.76 -4.517556860e+00 -4.517556860e+00 3.78 -4.448978841e+00 -4.448978841e+00 3.80 -4.380508018e+00 -4.380508018e+00 3.82 -4.312189056e+00 -4.312189056e+00 3.84 -4.244064194e+00 -4.244064194e+00 3.86 -4.176173337e+00 -4.176173337e+00 3.88 -4.108554152e+00 -4.108554152e+00 3.90 -4.041242148e+00 -4.041242148e+00 3.92 -3.974270768e+00 -3.974270768e+00 3.94 -3.907671464e+00 -3.907671464e+00 3.96 -3.841473783e+00 -3.841473783e+00 3.98 -3.775705439e+00 -3.775705439e+00 4.00 -3.710392388e+00 -3.710392388e+00 4.02 -3.645558900e+00 -3.645558900e+00 4.04 -3.581227625e+00 -3.581227625e+00 4.06 -3.517419666e+00 -3.517419666e+00 4.08 -3.454154636e+00 -3.454154636e+00 4.10 -3.391450723e+00 -3.391450723e+00 4.12 -3.329324754e+00 -3.329324754e+00 4.14 -3.267792247e+00 -3.267792247e+00 4.16 -3.206867468e+00 -3.206867468e+00 4.18 -3.146563490e+00 -3.146563490e+00 4.20 -3.086892239e+00 -3.086892239e+00 4.22 -3.027864550e+00 -3.027864550e+00 4.24 -2.969490210e+00 -2.969490210e+00 4.26 -2.911455412e+00 -2.911455412e+00 4.28 -2.847176032e+00 -2.847176032e+00 4.30 -2.752554897e+00 -2.752554897e+00 4.32 -2.588114593e+00 -2.588114593e+00 4.34 -2.495909222e+00 -2.495909222e+00 4.36 -2.448684217e+00 -2.448684217e+00 4.38 -2.401988548e+00 -2.401988548e+00 4.40 -2.355825552e+00 -2.355825552e+00 4.42 -2.310197987e+00 -2.310197987e+00 4.44 -2.265108055e+00 -2.265108055e+00 4.46 -2.220557430e+00 -2.220557430e+00 4.48 -2.176547278e+00 -2.176547278e+00 4.50 -2.133078282e+00 -2.133078282e+00 4.52 -2.090150663e+00 -2.090150663e+00 4.54 -2.047764203e+00 -2.047764203e+00 4.56 -2.005918262e+00 -2.005918262e+00 4.58 -1.964611804e+00 -1.964611804e+00 4.60 -1.923843409e+00 -1.923843409e+00 4.62 -1.883611298e+00 -1.883611298e+00 4.64 -1.843913350e+00 -1.843913350e+00 4.66 -1.804747116e+00 -1.804747116e+00 4.68 -1.766109840e+00 -1.766109840e+00 4.70 -1.727998474e+00 -1.727998474e+00 4.72 -1.690409695e+00 -1.690409695e+00 4.74 -1.653339918e+00 -1.653339918e+00 4.76 -1.616785315e+00 -1.616785315e+00 4.78 -1.580741826e+00 -1.580741826e+00 4.80 -1.545205174e+00 -1.545205174e+00 4.82 -1.510170882e+00 -1.510170882e+00 4.84 -1.475634282e+00 -1.475634282e+00 4.86 -1.441590529e+00 -1.441590529e+00 4.88 -1.408034618e+00 -1.408034618e+00 4.90 -1.374961389e+00 -1.374961389e+00 4.92 -1.340446948e+00 -1.340446948e+00 4.94 -1.279987906e+00 -1.279987906e+00 4.96 -1.119569020e+00 -1.119569020e+00 4.98 -6.937555210e-01 -6.937555210e-01 5.00 -1.009719279e-21 -1.009750967e-21 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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