# 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 = Nb2TiZr # 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 1.654114144e+02 1.654114144e+02 1.14 1.575592415e+02 1.575592415e+02 1.16 1.500325128e+02 1.500325128e+02 1.18 1.428185054e+02 1.428185054e+02 1.20 1.359049850e+02 1.359049850e+02 1.22 1.292801863e+02 1.292801863e+02 1.24 1.229327954e+02 1.229327954e+02 1.26 1.168519324e+02 1.168519324e+02 1.28 1.110271340e+02 1.110271340e+02 1.30 1.054483381e+02 1.054483381e+02 1.32 1.001058678e+02 1.001058678e+02 1.34 9.499041701e+01 9.499041701e+01 1.36 9.009303594e+01 9.009303594e+01 1.38 8.540511744e+01 8.540511744e+01 1.40 8.091838390e+01 8.091838390e+01 1.42 7.662487459e+01 7.662487459e+01 1.44 7.251693355e+01 7.251693355e+01 1.46 6.858719795e+01 6.858719795e+01 1.48 6.482858685e+01 6.482858685e+01 1.50 6.123429046e+01 6.123429046e+01 1.52 5.779775980e+01 5.779775980e+01 1.54 5.451269679e+01 5.451269679e+01 1.56 5.137304464e+01 5.137304464e+01 1.58 4.837297874e+01 4.837297874e+01 1.60 4.550689780e+01 4.550689780e+01 1.62 4.276941535e+01 4.276941535e+01 1.64 4.015535165e+01 4.015535165e+01 1.66 3.765972579e+01 3.765972579e+01 1.68 3.527774817e+01 3.527774817e+01 1.70 3.300481329e+01 3.300481329e+01 1.72 3.083649273e+01 3.083649273e+01 1.74 2.876852849e+01 2.876852849e+01 1.76 2.679682651e+01 2.679682651e+01 1.78 2.491745050e+01 2.491745050e+01 1.80 2.312661597e+01 2.312661597e+01 1.82 2.142068451e+01 2.142068451e+01 1.84 1.979615822e+01 1.979615822e+01 1.86 1.824967450e+01 1.824967450e+01 1.88 1.677800085e+01 1.677800085e+01 1.90 1.537803002e+01 1.537803002e+01 1.92 1.404677525e+01 1.404677525e+01 1.94 1.278136576e+01 1.278136576e+01 1.96 1.157904234e+01 1.157904234e+01 1.98 1.043715317e+01 1.043715317e+01 2.00 9.353149756e+00 9.353149756e+00 2.02 8.324583032e+00 8.324583032e+00 2.04 7.349099610e+00 7.349099610e+00 2.06 6.424438179e+00 6.424438179e+00 2.08 5.548426019e+00 5.548426019e+00 2.10 4.718975668e+00 4.718975668e+00 2.12 3.934081694e+00 3.934081694e+00 2.14 3.191817608e+00 3.191817608e+00 2.16 2.490332873e+00 2.490332873e+00 2.18 1.827850039e+00 1.827850039e+00 2.20 1.202661979e+00 1.202661979e+00 2.22 6.131292312e-01 6.131292312e-01 2.24 5.767743507e-02 5.767743507e-02 2.26 -4.652051292e-01 -4.652051292e-01 2.28 -9.569699158e-01 -9.569699158e-01 2.30 -1.419010396e+00 -1.419010396e+00 2.32 -1.852664260e+00 -1.852664260e+00 2.34 -2.259215530e+00 -2.259215530e+00 2.36 -2.639896600e+00 -2.639896600e+00 2.38 -2.995890203e+00 -2.995890203e+00 2.40 -3.328331291e+00 -3.328331291e+00 2.42 -3.638308864e+00 -3.638308864e+00 2.44 -3.926867714e+00 -3.926867714e+00 2.46 -4.195010116e+00 -4.195010116e+00 2.48 -4.443697449e+00 -4.443697449e+00 2.50 -4.673851762e+00 -4.673851762e+00 2.52 -4.886357275e+00 -4.886357275e+00 2.54 -5.082061833e+00 -5.082061833e+00 2.56 -5.261778297e+00 -5.261778297e+00 2.58 -5.426285891e+00 -5.426285891e+00 2.60 -5.576331495e+00 -5.576331495e+00 2.62 -5.712630887e+00 -5.712630887e+00 2.64 -5.835869946e+00 -5.835869946e+00 2.66 -5.946705806e+00 -5.946705806e+00 2.68 -6.045767965e+00 -6.045767965e+00 2.70 -6.133659359e+00 -6.133659359e+00 2.72 -6.210957387e+00 -6.210957387e+00 2.74 -6.278214909e+00 -6.278214909e+00 2.76 -6.335961198e+00 -6.335961198e+00 2.78 -6.384702857e+00 -6.384702857e+00 2.80 -6.424924711e+00 -6.424924711e+00 2.82 -6.457090650e+00 -6.457090650e+00 2.84 -6.481644457e+00 -6.481644457e+00 2.86 -6.499010594e+00 -6.499010594e+00 2.88 -6.509594962e+00 -6.509594962e+00 2.90 -6.513785634e+00 -6.513785634e+00 2.92 -6.511953557e+00 -6.511953557e+00 2.94 -6.504453234e+00 -6.504453234e+00 2.96 -6.491623371e+00 -6.491623371e+00 2.98 -6.473787511e+00 -6.473787511e+00 3.00 -6.451254631e+00 -6.451254631e+00 3.02 -6.424319730e+00 -6.424319730e+00 3.04 -6.393264388e+00 -6.393264388e+00 3.06 -6.358357300e+00 -6.358357300e+00 3.08 -6.319854800e+00 -6.319854800e+00 3.10 -6.278001354e+00 -6.278001354e+00 3.12 -6.233030047e+00 -6.233030047e+00 3.14 -6.185163037e+00 -6.185163037e+00 3.16 -6.134612006e+00 -6.134612006e+00 3.18 -6.081578582e+00 -6.081578582e+00 3.20 -6.026254755e+00 -6.026254755e+00 3.22 -5.968823267e+00 -5.968823267e+00 3.24 -5.909457997e+00 -5.909457997e+00 3.26 -5.848324325e+00 -5.848324325e+00 3.28 -5.785579486e+00 -5.785579486e+00 3.30 -5.721372903e+00 -5.721372903e+00 3.32 -5.655846519e+00 -5.655846519e+00 3.34 -5.589135107e+00 -5.589135107e+00 3.36 -5.521366569e+00 -5.521366569e+00 3.38 -5.452662231e+00 -5.452662231e+00 3.40 -5.383137113e+00 -5.383137113e+00 3.42 -5.312900206e+00 -5.312900206e+00 3.44 -5.242054721e+00 -5.242054721e+00 3.46 -5.170698340e+00 -5.170698340e+00 3.48 -5.098923453e+00 -5.098923453e+00 3.50 -5.026817388e+00 -5.026817388e+00 3.52 -4.954462625e+00 -4.954462625e+00 3.54 -4.881937013e+00 -4.881937013e+00 3.56 -4.809313969e+00 -4.809313969e+00 3.58 -4.736662674e+00 -4.736662674e+00 3.60 -4.664048257e+00 -4.664048257e+00 3.62 -4.591526331e+00 -4.591526331e+00 3.64 -4.517992260e+00 -4.517992260e+00 3.66 -4.438250360e+00 -4.438250360e+00 3.68 -4.360430757e+00 -4.360430757e+00 3.70 -4.289417231e+00 -4.289417231e+00 3.72 -4.218736567e+00 -4.218736567e+00 3.74 -4.148430666e+00 -4.148430666e+00 3.76 -4.078538640e+00 -4.078538640e+00 3.78 -4.009096931e+00 -4.009096931e+00 3.80 -3.940139440e+00 -3.940139440e+00 3.82 -3.871697645e+00 -3.871697645e+00 3.84 -3.803800709e+00 -3.803800709e+00 3.86 -3.736475598e+00 -3.736475598e+00 3.88 -3.669747177e+00 -3.669747177e+00 3.90 -3.603638316e+00 -3.603638316e+00 3.92 -3.538169984e+00 -3.538169984e+00 3.94 -3.473361343e+00 -3.473361343e+00 3.96 -3.409229835e+00 -3.409229835e+00 3.98 -3.345791271e+00 -3.345791271e+00 4.00 -3.283059906e+00 -3.283059906e+00 4.02 -3.221048525e+00 -3.221048525e+00 4.04 -3.159768515e+00 -3.159768515e+00 4.06 -3.099229935e+00 -3.099229935e+00 4.08 -3.039441588e+00 -3.039441588e+00 4.10 -2.980411089e+00 -2.980411089e+00 4.12 -2.922144924e+00 -2.922144924e+00 4.14 -2.864648514e+00 -2.864648514e+00 4.16 -2.807926274e+00 -2.807926274e+00 4.18 -2.751981667e+00 -2.751981667e+00 4.20 -2.696817259e+00 -2.696817259e+00 4.22 -2.642434773e+00 -2.642434773e+00 4.24 -2.588835132e+00 -2.588835132e+00 4.26 -2.536018514e+00 -2.536018514e+00 4.28 -2.483984390e+00 -2.483984390e+00 4.30 -2.432731574e+00 -2.432731574e+00 4.32 -2.382258259e+00 -2.382258259e+00 4.34 -2.332562061e+00 -2.332562061e+00 4.36 -2.283640056e+00 -2.283640056e+00 4.38 -2.235488815e+00 -2.235488815e+00 4.40 -2.188104439e+00 -2.188104439e+00 4.42 -2.141482596e+00 -2.141482596e+00 4.44 -2.095618546e+00 -2.095618546e+00 4.46 -2.050507180e+00 -2.050507180e+00 4.48 -2.006143042e+00 -2.006143042e+00 4.50 -1.962520359e+00 -1.962520359e+00 4.52 -1.919633068e+00 -1.919633068e+00 4.54 -1.877474843e+00 -1.877474843e+00 4.56 -1.836039113e+00 -1.836039113e+00 4.58 -1.795319090e+00 -1.795319090e+00 4.60 -1.755307788e+00 -1.755307788e+00 4.62 -1.715998043e+00 -1.715998043e+00 4.64 -1.677382534e+00 -1.677382534e+00 4.66 -1.639453796e+00 -1.639453796e+00 4.68 -1.602204243e+00 -1.602204243e+00 4.70 -1.565626177e+00 -1.565626177e+00 4.72 -1.529711809e+00 -1.529711809e+00 4.74 -1.494453264e+00 -1.494453264e+00 4.76 -1.459842600e+00 -1.459842600e+00 4.78 -1.425871815e+00 -1.425871815e+00 4.80 -1.392532857e+00 -1.392532857e+00 4.82 -1.359817634e+00 -1.359817634e+00 4.84 -1.327718020e+00 -1.327718020e+00 4.86 -1.296225861e+00 -1.296225861e+00 4.88 -1.265332982e+00 -1.265332982e+00 4.90 -1.235031192e+00 -1.235031192e+00 4.92 -1.205312283e+00 -1.205312283e+00 4.94 -1.176168040e+00 -1.176168040e+00 4.96 -1.147590235e+00 -1.147590235e+00 4.98 -1.119570635e+00 -1.119570635e+00 5.00 -1.092101000e+00 -1.092101000e+00 5.02 -1.065173083e+00 -1.065173083e+00 5.04 -1.038778631e+00 -1.038778631e+00 5.06 -1.012909386e+00 -1.012909386e+00 5.08 -9.875570830e-01 -9.875570830e-01 5.10 -9.627134517e-01 -9.627134517e-01 5.12 -9.383275730e-01 -9.383275730e-01 5.14 -9.115438515e-01 -9.115438515e-01 5.16 -8.691729485e-01 -8.691729485e-01 5.18 -7.873460543e-01 -7.873460543e-01 5.20 -7.106175520e-01 -7.106175520e-01 5.22 -6.923972545e-01 -6.923972545e-01 5.24 -6.745220662e-01 -6.745220662e-01 5.26 -6.569859055e-01 -6.569859055e-01 5.28 -6.397827737e-01 -6.397827737e-01 5.30 -6.229067564e-01 -6.229067564e-01 5.32 -6.063520254e-01 -6.063520254e-01 5.34 -5.901128404e-01 -5.901128404e-01 5.36 -5.741835491e-01 -5.741835491e-01 5.38 -5.585585893e-01 -5.585585893e-01 5.40 -5.432324883e-01 -5.432324883e-01 5.42 -5.281998638e-01 -5.281998638e-01 5.44 -5.134554238e-01 -5.134554238e-01 5.46 -4.989939658e-01 -4.989939658e-01 5.48 -4.848103767e-01 -4.848103767e-01 5.50 -4.708996310e-01 -4.708996310e-01 5.52 -4.572567905e-01 -4.572567905e-01 5.54 -4.438770016e-01 -4.438770016e-01 5.56 -4.307554940e-01 -4.307554940e-01 5.58 -4.178875780e-01 -4.178875780e-01 5.60 -4.052686419e-01 -4.052686419e-01 5.62 -3.928941495e-01 -3.928941495e-01 5.64 -3.807596362e-01 -3.807596362e-01 5.66 -3.688607059e-01 -3.688607059e-01 5.68 -3.571930276e-01 -3.571930276e-01 5.70 -3.457523306e-01 -3.457523306e-01 5.72 -3.345344014e-01 -3.345344014e-01 5.74 -3.235350786e-01 -3.235350786e-01 5.76 -3.127502495e-01 -3.127502495e-01 5.78 -3.021758451e-01 -3.021758451e-01 5.80 -2.918078359e-01 -2.918078359e-01 5.82 -2.816422282e-01 -2.816422282e-01 5.84 -2.716750597e-01 -2.716750597e-01 5.86 -2.619023956e-01 -2.619023956e-01 5.88 -2.523203254e-01 -2.523203254e-01 5.90 -2.429249595e-01 -2.429249595e-01 5.92 -2.335289773e-01 -2.335289773e-01 5.94 -2.218273279e-01 -2.218273279e-01 5.96 -1.990146491e-01 -1.990146491e-01 5.98 -1.328319036e-01 -1.328319036e-01 6.00 -4.436417366e-22 -4.443293561e-22