# 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 = NbTi2V # 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 1.312512665e+02 1.312512665e+02 1.14 1.246626916e+02 1.246626916e+02 1.16 1.183561195e+02 1.183561195e+02 1.18 1.123204566e+02 1.123204566e+02 1.20 1.065450220e+02 1.065450220e+02 1.22 1.010195330e+02 1.010195330e+02 1.24 9.573409093e+01 9.573409093e+01 1.26 9.067916721e+01 9.067916721e+01 1.28 8.584559033e+01 8.584559033e+01 1.30 8.122453289e+01 8.122453289e+01 1.32 7.680749930e+01 7.680749930e+01 1.34 7.258631383e+01 7.258631383e+01 1.36 6.855310908e+01 6.855310908e+01 1.38 6.470031492e+01 6.470031492e+01 1.40 6.102064765e+01 6.102064765e+01 1.42 5.750709975e+01 5.750709975e+01 1.44 5.415292982e+01 5.415292982e+01 1.46 5.095165292e+01 5.095165292e+01 1.48 4.789703131e+01 4.789703131e+01 1.50 4.498306539e+01 4.498306539e+01 1.52 4.220398510e+01 4.220398510e+01 1.54 3.955424148e+01 3.955424148e+01 1.56 3.702849864e+01 3.702849864e+01 1.58 3.462162594e+01 3.462162594e+01 1.60 3.232869048e+01 3.232869048e+01 1.62 3.014494986e+01 3.014494986e+01 1.64 2.806584515e+01 2.806584515e+01 1.66 2.608699415e+01 2.608699415e+01 1.68 2.420418490e+01 2.420418490e+01 1.70 2.241336934e+01 2.241336934e+01 1.72 2.071065734e+01 2.071065734e+01 1.74 1.909231074e+01 1.909231074e+01 1.76 1.755473782e+01 1.755473782e+01 1.78 1.609448780e+01 1.609448780e+01 1.80 1.470824561e+01 1.470824561e+01 1.82 1.339282684e+01 1.339282684e+01 1.84 1.214517286e+01 1.214517286e+01 1.86 1.096234612e+01 1.096234612e+01 1.88 9.841525641e+00 9.841525641e+00 1.90 8.780002589e+00 8.780002589e+00 1.92 7.775176117e+00 7.775176117e+00 1.94 6.824549275e+00 6.824549275e+00 1.96 5.925725107e+00 5.925725107e+00 1.98 5.076402870e+00 5.076402870e+00 2.00 4.274374404e+00 4.274374404e+00 2.02 3.517520619e+00 3.517520619e+00 2.04 2.803808120e+00 2.803808120e+00 2.06 2.131285952e+00 2.131285952e+00 2.08 1.498082459e+00 1.498082459e+00 2.10 9.024022635e-01 9.024022635e-01 2.12 3.425233509e-01 3.425233509e-01 2.14 -1.832057372e-01 -1.832057372e-01 2.16 -6.763686065e-01 -6.763686065e-01 2.18 -1.138483617e+00 -1.138483617e+00 2.20 -1.571006393e+00 -1.571006393e+00 2.22 -1.975332239e+00 -1.975332239e+00 2.24 -2.352798472e+00 -2.352798472e+00 2.26 -2.704686664e+00 -2.704686664e+00 2.28 -3.032224799e+00 -3.032224799e+00 2.30 -3.336589362e+00 -3.336589362e+00 2.32 -3.618907333e+00 -3.618907333e+00 2.34 -3.880258126e+00 -3.880258126e+00 2.36 -4.121675440e+00 -4.121675440e+00 2.38 -4.344149055e+00 -4.344149055e+00 2.40 -4.548626549e+00 -4.548626549e+00 2.42 -4.736014959e+00 -4.736014959e+00 2.44 -4.907182377e+00 -4.907182377e+00 2.46 -5.062959489e+00 -5.062959489e+00 2.48 -5.204141051e+00 -5.204141051e+00 2.50 -5.331487317e+00 -5.331487317e+00 2.52 -5.445725404e+00 -5.445725404e+00 2.54 -5.547550618e+00 -5.547550618e+00 2.56 -5.637627719e+00 -5.637627719e+00 2.58 -5.716592140e+00 -5.716592140e+00 2.60 -5.785051168e+00 -5.785051168e+00 2.62 -5.843585071e+00 -5.843585071e+00 2.64 -5.892748188e+00 -5.892748188e+00 2.66 -5.933069972e+00 -5.933069972e+00 2.68 -5.965056001e+00 -5.965056001e+00 2.70 -5.989188943e+00 -5.989188943e+00 2.72 -6.005929488e+00 -6.005929488e+00 2.74 -6.015717244e+00 -6.015717244e+00 2.76 -6.018971601e+00 -6.018971601e+00 2.78 -6.016092552e+00 -6.016092552e+00 2.80 -6.007461497e+00 -6.007461497e+00 2.82 -5.993442004e+00 -5.993442004e+00 2.84 -5.974380546e+00 -5.974380546e+00 2.86 -5.950607210e+00 -5.950607210e+00 2.88 -5.922436375e+00 -5.922436375e+00 2.90 -5.890167367e+00 -5.890167367e+00 2.92 -5.854085084e+00 -5.854085084e+00 2.94 -5.814460607e+00 -5.814460607e+00 2.96 -5.771551769e+00 -5.771551769e+00 2.98 -5.725603724e+00 -5.725603724e+00 3.00 -5.676849471e+00 -5.676849471e+00 3.02 -5.625510379e+00 -5.625510379e+00 3.04 -5.571796671e+00 -5.571796671e+00 3.06 -5.515907906e+00 -5.515907906e+00 3.08 -5.458033429e+00 -5.458033429e+00 3.10 -5.398352813e+00 -5.398352813e+00 3.12 -5.337036274e+00 -5.337036274e+00 3.14 -5.274245078e+00 -5.274245078e+00 3.16 -5.210131927e+00 -5.210131927e+00 3.18 -5.144841328e+00 -5.144841328e+00 3.20 -5.078509952e+00 -5.078509952e+00 3.22 -5.011266976e+00 -5.011266976e+00 3.24 -4.943234409e+00 -4.943234409e+00 3.26 -4.874527407e+00 -4.874527407e+00 3.28 -4.805254576e+00 -4.805254576e+00 3.30 -4.735518260e+00 -4.735518260e+00 3.32 -4.665414820e+00 -4.665414820e+00 3.34 -4.595034900e+00 -4.595034900e+00 3.36 -4.524463677e+00 -4.524463677e+00 3.38 -4.453781114e+00 -4.453781114e+00 3.40 -4.383062185e+00 -4.383062185e+00 3.42 -4.312377106e+00 -4.312377106e+00 3.44 -4.241791547e+00 -4.241791547e+00 3.46 -4.171366835e+00 -4.171366835e+00 3.48 -4.101160155e+00 -4.101160155e+00 3.50 -4.031224736e+00 -4.031224736e+00 3.52 -3.961610032e+00 -3.961610032e+00 3.54 -3.892361892e+00 -3.892361892e+00 3.56 -3.823522726e+00 -3.823522726e+00 3.58 -3.755131664e+00 -3.755131664e+00 3.60 -3.687224703e+00 -3.687224703e+00 3.62 -3.619834726e+00 -3.619834726e+00 3.64 -3.552965821e+00 -3.552965821e+00 3.66 -3.486527800e+00 -3.486527800e+00 3.68 -3.420726750e+00 -3.420726750e+00 3.70 -3.355693227e+00 -3.355693227e+00 3.72 -3.291301153e+00 -3.291301153e+00 3.74 -3.227568275e+00 -3.227568275e+00 3.76 -3.164510186e+00 -3.164510186e+00 3.78 -3.102140417e+00 -3.102140417e+00 3.80 -3.040470528e+00 -3.040470528e+00 3.82 -2.979510203e+00 -2.979510203e+00 3.84 -2.919267320e+00 -2.919267320e+00 3.86 -2.859748039e+00 -2.859748039e+00 3.88 -2.800956871e+00 -2.800956871e+00 3.90 -2.742896749e+00 -2.742896749e+00 3.92 -2.685569092e+00 -2.685569092e+00 3.94 -2.628973868e+00 -2.628973868e+00 3.96 -2.573109655e+00 -2.573109655e+00 3.98 -2.517973694e+00 -2.517973694e+00 4.00 -2.463561945e+00 -2.463561945e+00 4.02 -2.409869135e+00 -2.409869135e+00 4.04 -2.356888813e+00 -2.356888813e+00 4.06 -2.304613391e+00 -2.304613391e+00 4.08 -2.253034200e+00 -2.253034200e+00 4.10 -2.202141535e+00 -2.202141535e+00 4.12 -2.151924707e+00 -2.151924707e+00 4.14 -2.102372097e+00 -2.102372097e+00 4.16 -2.053471214e+00 -2.053471214e+00 4.18 -2.005208759e+00 -2.005208759e+00 4.20 -1.957570703e+00 -1.957570703e+00 4.22 -1.910542365e+00 -1.910542365e+00 4.24 -1.864108517e+00 -1.864108517e+00 4.26 -1.818253500e+00 -1.818253500e+00 4.28 -1.772961359e+00 -1.772961359e+00 4.30 -1.728216010e+00 -1.728216010e+00 4.32 -1.684001435e+00 -1.684001435e+00 4.34 -1.640301915e+00 -1.640301915e+00 4.36 -1.597102302e+00 -1.597102302e+00 4.38 -1.554388337e+00 -1.554388337e+00 4.40 -1.512147025e+00 -1.512147025e+00 4.42 -1.470367062e+00 -1.470367062e+00 4.44 -1.429039318e+00 -1.429039318e+00 4.46 -1.388157381e+00 -1.388157381e+00 4.48 -1.347718150e+00 -1.347718150e+00 4.50 -1.307722473e+00 -1.307722473e+00 4.52 -1.268175810e+00 -1.268175810e+00 4.54 -1.229088897e+00 -1.229088897e+00 4.56 -1.190478384e+00 -1.190478384e+00 4.58 -1.152367382e+00 -1.152367382e+00 4.60 -1.114785900e+00 -1.114785900e+00 4.62 -1.077771071e+00 -1.077771071e+00 4.64 -1.041367128e+00 -1.041367128e+00 4.66 -1.005625054e+00 -1.005625054e+00 4.68 -9.706018382e-01 -9.706018382e-01 4.70 -9.363593112e-01 -9.363593112e-01 4.72 -9.029625311e-01 -9.029625311e-01 4.74 -8.704777477e-01 -8.704777477e-01 4.76 -8.389700075e-01 -8.389700075e-01 4.78 -8.085005094e-01 -8.085005094e-01 4.80 -7.791238649e-01 -7.791238649e-01 4.82 -7.508854465e-01 -7.508854465e-01 4.84 -7.238190266e-01 -7.238190266e-01 4.86 -6.979448977e-01 -6.979448977e-01 4.88 -6.732686384e-01 -6.732686384e-01 4.90 -6.497806379e-01 -6.497806379e-01 4.92 -6.274564222e-01 -6.274564222e-01 4.94 -6.062577593e-01 -6.062577593e-01 4.96 -5.861344455e-01 -5.861344455e-01 4.98 -5.670266220e-01 -5.670266220e-01 5.00 -5.488674339e-01 -5.488674339e-01 5.02 -5.315858246e-01 -5.315858246e-01 5.04 -5.151092695e-01 -5.151092695e-01 5.06 -4.993662729e-01 -4.993662729e-01 5.08 -4.842884949e-01 -4.842884949e-01 5.10 -4.698124165e-01 -4.698124165e-01 5.12 -4.558747281e-01 -4.558747281e-01 5.14 -4.421827916e-01 -4.421827916e-01 5.16 -4.288710609e-01 -4.288710609e-01 5.18 -4.164987172e-01 -4.164987172e-01 5.20 -4.046069037e-01 -4.046069037e-01 5.22 -3.929874353e-01 -3.929874353e-01 5.24 -3.816140523e-01 -3.816140523e-01 5.26 -3.704828686e-01 -3.704828686e-01 5.28 -3.595900991e-01 -3.595900991e-01 5.30 -3.489320598e-01 -3.489320598e-01 5.32 -3.385051685e-01 -3.385051685e-01 5.34 -3.283059449e-01 -3.283059449e-01 5.36 -3.183310106e-01 -3.183310106e-01 5.38 -3.085770882e-01 -3.085770882e-01 5.40 -2.990410001e-01 -2.990410001e-01 5.42 -2.897196677e-01 -2.897196677e-01 5.44 -2.806101088e-01 -2.806101088e-01 5.46 -2.717094355e-01 -2.717094355e-01 5.48 -2.630148513e-01 -2.630148513e-01 5.50 -2.545236475e-01 -2.545236475e-01 5.52 -2.462331994e-01 -2.462331994e-01 5.54 -2.381409617e-01 -2.381409617e-01 5.56 -2.302444630e-01 -2.302444630e-01 5.58 -2.225413010e-01 -2.225413010e-01 5.60 -2.150291352e-01 -2.150291352e-01 5.62 -2.077056810e-01 -2.077056810e-01 5.64 -2.005687022e-01 -2.005687022e-01 5.66 -1.936160031e-01 -1.936160031e-01 5.68 -1.868454202e-01 -1.868454202e-01 5.70 -1.802548144e-01 -1.802548144e-01 5.72 -1.738420612e-01 -1.738420612e-01 5.74 -1.676050425e-01 -1.676050425e-01 5.76 -1.615416366e-01 -1.615416366e-01 5.78 -1.556497097e-01 -1.556497097e-01 5.80 -1.499271063e-01 -1.499271063e-01 5.82 -1.443716403e-01 -1.443716403e-01 5.84 -1.389810864e-01 -1.389810864e-01 5.86 -1.337531715e-01 -1.337531715e-01 5.88 -1.286855674e-01 -1.286855674e-01 5.90 -1.237758836e-01 -1.237758836e-01 5.92 -1.189474145e-01 -1.189474145e-01 5.94 -1.132757523e-01 -1.132757523e-01 5.96 -1.027600732e-01 -1.027600732e-01 5.98 -7.018009796e-02 -7.018009796e-02 6.00 -1.986887689e-22 -1.994121836e-22