# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2024--Nitol-M-S-Echeverria-M-J-Dang-K-et-al--V-Nb-Ta-Ti-Zr # implementation = 2024--Nitol-M-S--V-Nb-Ta-Ti-Zr--LAMMPS--ipr1 # composition = TaV2Zr # 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 2024-03-01 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 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 1.573921239e+02 1.573921239e+02 1.14 1.496548960e+02 1.496548960e+02 1.16 1.422430658e+02 1.422430658e+02 1.18 1.351441211e+02 1.351441211e+02 1.20 1.283459994e+02 1.283459994e+02 1.22 1.218370733e+02 1.218370733e+02 1.24 1.156061353e+02 1.156061353e+02 1.26 1.096423838e+02 1.096423838e+02 1.28 1.039354092e+02 1.039354092e+02 1.30 9.847518037e+01 9.847518037e+01 1.32 9.325203196e+01 9.325203196e+01 1.34 8.825665168e+01 8.825665168e+01 1.36 8.348006823e+01 8.348006823e+01 1.38 7.891363951e+01 7.891363951e+01 1.40 7.454904131e+01 7.454904131e+01 1.42 7.037825629e+01 7.037825629e+01 1.44 6.639356331e+01 6.639356331e+01 1.46 6.258752719e+01 6.258752719e+01 1.48 5.895298871e+01 5.895298871e+01 1.50 5.548305502e+01 5.548305502e+01 1.52 5.217109028e+01 5.217109028e+01 1.54 4.901070667e+01 4.901070667e+01 1.56 4.599575568e+01 4.599575568e+01 1.58 4.312031969e+01 4.312031969e+01 1.60 4.037870380e+01 4.037870380e+01 1.62 3.776542799e+01 3.776542799e+01 1.64 3.527521946e+01 3.527521946e+01 1.66 3.290300531e+01 3.290300531e+01 1.68 3.064390542e+01 3.064390542e+01 1.70 2.849322555e+01 2.849322555e+01 1.72 2.644645072e+01 2.644645072e+01 1.74 2.449923878e+01 2.449923878e+01 1.76 2.264741420e+01 2.264741420e+01 1.78 2.088696208e+01 2.088696208e+01 1.80 1.921402237e+01 1.921402237e+01 1.82 1.762488425e+01 1.762488425e+01 1.84 1.611598075e+01 1.611598075e+01 1.86 1.468388351e+01 1.468388351e+01 1.88 1.332529775e+01 1.332529775e+01 1.90 1.203705740e+01 1.203705740e+01 1.92 1.081612040e+01 1.081612040e+01 1.94 9.659564154e+00 9.659564154e+00 1.96 8.564581142e+00 8.564581142e+00 1.98 7.528474704e+00 7.528474704e+00 2.00 6.548654946e+00 6.548654946e+00 2.02 5.622634796e+00 5.622634796e+00 2.04 4.748026200e+00 4.748026200e+00 2.06 3.922536445e+00 3.922536445e+00 2.08 3.143964622e+00 3.143964622e+00 2.10 2.410198195e+00 2.410198195e+00 2.12 1.719209708e+00 1.719209708e+00 2.14 1.069053598e+00 1.069053598e+00 2.16 4.578631206e-01 4.578631206e-01 2.18 -1.161526109e-01 -1.161526109e-01 2.20 -6.547114861e-01 -6.547114861e-01 2.22 -1.159461155e+00 -1.159461155e+00 2.24 -1.631981687e+00 -1.631981687e+00 2.26 -2.073788137e+00 -2.073788137e+00 2.28 -2.486333014e+00 -2.486333014e+00 2.30 -2.871008673e+00 -2.871008673e+00 2.32 -3.229149609e+00 -3.229149609e+00 2.34 -3.562034675e+00 -3.562034675e+00 2.36 -3.870889218e+00 -3.870889218e+00 2.38 -4.156887141e+00 -4.156887141e+00 2.40 -4.421152886e+00 -4.421152886e+00 2.42 -4.664763347e+00 -4.664763347e+00 2.44 -4.888749715e+00 -4.888749715e+00 2.46 -5.094099256e+00 -5.094099256e+00 2.48 -5.281757019e+00 -5.281757019e+00 2.50 -5.452627489e+00 -5.452627489e+00 2.52 -5.607576173e+00 -5.607576173e+00 2.54 -5.747431134e+00 -5.747431134e+00 2.56 -5.872984462e+00 -5.872984462e+00 2.58 -5.984993696e+00 -5.984993696e+00 2.60 -6.084183189e+00 -6.084183189e+00 2.62 -6.171245429e+00 -6.171245429e+00 2.64 -6.246842303e+00 -6.246842303e+00 2.66 -6.311606321e+00 -6.311606321e+00 2.68 -6.366141789e+00 -6.366141789e+00 2.70 -6.411025941e+00 -6.411025941e+00 2.72 -6.446810030e+00 -6.446810030e+00 2.74 -6.474020373e+00 -6.474020373e+00 2.76 -6.493159365e+00 -6.493159365e+00 2.78 -6.504706443e+00 -6.504706443e+00 2.80 -6.509119026e+00 -6.509119026e+00 2.82 -6.506833413e+00 -6.506833413e+00 2.84 -6.498265643e+00 -6.498265643e+00 2.86 -6.483812334e+00 -6.483812334e+00 2.88 -6.463851479e+00 -6.463851479e+00 2.90 -6.438743216e+00 -6.438743216e+00 2.92 -6.408830570e+00 -6.408830570e+00 2.94 -6.374440163e+00 -6.374440163e+00 2.96 -6.335882898e+00 -6.335882898e+00 2.98 -6.293454622e+00 -6.293454622e+00 3.00 -6.247436751e+00 -6.247436751e+00 3.02 -6.198096886e+00 -6.198096886e+00 3.04 -6.145689391e+00 -6.145689391e+00 3.06 -6.090455959e+00 -6.090455959e+00 3.08 -6.032626151e+00 -6.032626151e+00 3.10 -5.972417916e+00 -5.972417916e+00 3.12 -5.910038085e+00 -5.910038085e+00 3.14 -5.845682857e+00 -5.845682857e+00 3.16 -5.779538253e+00 -5.779538253e+00 3.18 -5.711780561e+00 -5.711780561e+00 3.20 -5.642576761e+00 -5.642576761e+00 3.22 -5.572084928e+00 -5.572084928e+00 3.24 -5.500454632e+00 -5.500454632e+00 3.26 -5.427827304e+00 -5.427827304e+00 3.28 -5.354336605e+00 -5.354336605e+00 3.30 -5.280108767e+00 -5.280108767e+00 3.32 -5.205262927e+00 -5.205262927e+00 3.34 -5.129911448e+00 -5.129911448e+00 3.36 -5.054160222e+00 -5.054160222e+00 3.38 -4.978108965e+00 -4.978108965e+00 3.40 -4.901851500e+00 -4.901851500e+00 3.42 -4.825476025e+00 -4.825476025e+00 3.44 -4.749065374e+00 -4.749065374e+00 3.46 -4.672697265e+00 -4.672697265e+00 3.48 -4.596444538e+00 -4.596444538e+00 3.50 -4.520375384e+00 -4.520375384e+00 3.52 -4.444553566e+00 -4.444553566e+00 3.54 -4.369038623e+00 -4.369038623e+00 3.56 -4.293886079e+00 -4.293886079e+00 3.58 -4.219147631e+00 -4.219147631e+00 3.60 -4.144871334e+00 -4.144871334e+00 3.62 -4.071101780e+00 -4.071101780e+00 3.64 -3.997880266e+00 -3.997880266e+00 3.66 -3.925244956e+00 -3.925244956e+00 3.68 -3.853231040e+00 -3.853231040e+00 3.70 -3.781870877e+00 -3.781870877e+00 3.72 -3.711194142e+00 -3.711194142e+00 3.74 -3.641227960e+00 -3.641227960e+00 3.76 -3.571997038e+00 -3.571997038e+00 3.78 -3.503523791e+00 -3.503523791e+00 3.80 -3.435828455e+00 -3.435828455e+00 3.82 -3.368929209e+00 -3.368929209e+00 3.84 -3.302842281e+00 -3.302842281e+00 3.86 -3.237582051e+00 -3.237582051e+00 3.88 -3.173161152e+00 -3.173161152e+00 3.90 -3.109590566e+00 -3.109590566e+00 3.92 -3.046879714e+00 -3.046879714e+00 3.94 -2.985036544e+00 -2.985036544e+00 3.96 -2.924067613e+00 -2.924067613e+00 3.98 -2.863978166e+00 -2.863978166e+00 4.00 -2.804772215e+00 -2.804772215e+00 4.02 -2.746452607e+00 -2.746452607e+00 4.04 -2.689021095e+00 -2.689021095e+00 4.06 -2.632478405e+00 -2.632478405e+00 4.08 -2.576824295e+00 -2.576824295e+00 4.10 -2.522057619e+00 -2.522057619e+00 4.12 -2.468176382e+00 -2.468176382e+00 4.14 -2.415177795e+00 -2.415177795e+00 4.16 -2.363058324e+00 -2.363058324e+00 4.18 -2.311813744e+00 -2.311813744e+00 4.20 -2.261439182e+00 -2.261439182e+00 4.22 -2.211929165e+00 -2.211929165e+00 4.24 -2.163277658e+00 -2.163277658e+00 4.26 -2.115478109e+00 -2.115478109e+00 4.28 -2.068523485e+00 -2.068523485e+00 4.30 -2.022406308e+00 -2.022406308e+00 4.32 -1.977118693e+00 -1.977118693e+00 4.34 -1.932652377e+00 -1.932652377e+00 4.36 -1.888998751e+00 -1.888998751e+00 4.38 -1.846148893e+00 -1.846148893e+00 4.40 -1.804093592e+00 -1.804093592e+00 4.42 -1.762823379e+00 -1.762823379e+00 4.44 -1.722328546e+00 -1.722328546e+00 4.46 -1.682599177e+00 -1.682599177e+00 4.48 -1.643625167e+00 -1.643625167e+00 4.50 -1.605396244e+00 -1.605396244e+00 4.52 -1.567901989e+00 -1.567901989e+00 4.54 -1.531131858e+00 -1.531131858e+00 4.56 -1.495075195e+00 -1.495075195e+00 4.58 -1.459721256e+00 -1.459721256e+00 4.60 -1.425059218e+00 -1.425059218e+00 4.62 -1.391078200e+00 -1.391078200e+00 4.64 -1.357767276e+00 -1.357767276e+00 4.66 -1.325115488e+00 -1.325115488e+00 4.68 -1.293111859e+00 -1.293111859e+00 4.70 -1.261745406e+00 -1.261745406e+00 4.72 -1.231005151e+00 -1.231005151e+00 4.74 -1.200880131e+00 -1.200880131e+00 4.76 -1.171359411e+00 -1.171359411e+00 4.78 -1.142432091e+00 -1.142432091e+00 4.80 -1.114087318e+00 -1.114087318e+00 4.82 -1.086314290e+00 -1.086314290e+00 4.84 -1.059102269e+00 -1.059102269e+00 4.86 -1.032440587e+00 -1.032440587e+00 4.88 -1.006318654e+00 -1.006318654e+00 4.90 -9.807259607e-01 -9.807259607e-01 4.92 -9.556520930e-01 -9.556520930e-01 4.94 -9.310867317e-01 -9.310867317e-01 4.96 -9.070196613e-01 -9.070196613e-01 4.98 -8.834407755e-01 -8.834407755e-01 5.00 -8.603400827e-01 -8.603400827e-01 5.02 -8.377077109e-01 -8.377077109e-01 5.04 -8.155339136e-01 -8.155339136e-01 5.06 -7.938090744e-01 -7.938090744e-01 5.08 -7.725237118e-01 -7.725237118e-01 5.10 -7.516684843e-01 -7.516684843e-01 5.12 -7.312160206e-01 -7.312160206e-01 5.14 -7.099370425e-01 -7.099370425e-01 5.16 -6.810155238e-01 -6.810155238e-01 5.18 -6.208197199e-01 -6.208197199e-01 5.20 -5.463147260e-01 -5.463147260e-01 5.22 -5.308123759e-01 -5.308123759e-01 5.24 -5.156009249e-01 -5.156009249e-01 5.26 -5.006742121e-01 -5.006742121e-01 5.28 -4.860262225e-01 -4.860262225e-01 5.30 -4.716510920e-01 -4.716510920e-01 5.32 -4.575431122e-01 -4.575431122e-01 5.34 -4.436967353e-01 -4.436967353e-01 5.36 -4.301065797e-01 -4.301065797e-01 5.38 -4.167674345e-01 -4.167674345e-01 5.40 -4.036742650e-01 -4.036742650e-01 5.42 -3.908222175e-01 -3.908222175e-01 5.44 -3.782066251e-01 -3.782066251e-01 5.46 -3.658230120e-01 -3.658230120e-01 5.48 -3.536670986e-01 -3.536670986e-01 5.50 -3.417348067e-01 -3.417348067e-01 5.52 -3.300222634e-01 -3.300222634e-01 5.54 -3.185258060e-01 -3.185258060e-01 5.56 -3.072419852e-01 -3.072419852e-01 5.58 -2.961675692e-01 -2.961675692e-01 5.60 -2.852995462e-01 -2.852995462e-01 5.62 -2.746351269e-01 -2.746351269e-01 5.64 -2.641717460e-01 -2.641717460e-01 5.66 -2.539070630e-01 -2.539070630e-01 5.68 -2.438389619e-01 -2.438389619e-01 5.70 -2.339655504e-01 -2.339655504e-01 5.72 -2.242851570e-01 -2.242851570e-01 5.74 -2.147963277e-01 -2.147963277e-01 5.76 -2.054978210e-01 -2.054978210e-01 5.78 -1.963886013e-01 -1.963886013e-01 5.80 -1.874678311e-01 -1.874678311e-01 5.82 -1.787348614e-01 -1.787348614e-01 5.84 -1.701892202e-01 -1.701892202e-01 5.86 -1.618305997e-01 -1.618305997e-01 5.88 -1.536588416e-01 -1.536588416e-01 5.90 -1.456739207e-01 -1.456739207e-01 5.92 -1.375074342e-01 -1.375074342e-01 5.94 -1.247355735e-01 -1.247355735e-01 5.96 -9.731541523e-02 -9.731541523e-02 5.98 -4.729622914e-02 -4.729622914e-02 6.00 -9.876214719e-23 -7.287566515e-23