# 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 = Ta2TiV # 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 1.736543200e+02 1.736543200e+02 1.14 1.650281820e+02 1.650281820e+02 1.16 1.567683787e+02 1.567683787e+02 1.18 1.488606861e+02 1.488606861e+02 1.20 1.412913965e+02 1.412913965e+02 1.22 1.340473006e+02 1.340473006e+02 1.24 1.271156707e+02 1.271156707e+02 1.26 1.204842443e+02 1.204842443e+02 1.28 1.141412082e+02 1.141412082e+02 1.30 1.080751828e+02 1.080751828e+02 1.32 1.022752073e+02 1.022752073e+02 1.34 9.673072545e+01 9.673072545e+01 1.36 9.143157113e+01 9.143157113e+01 1.38 8.636795511e+01 8.636795511e+01 1.40 8.153045185e+01 8.153045185e+01 1.42 7.690998680e+01 7.690998680e+01 1.44 7.249782414e+01 7.249782414e+01 1.46 6.828555491e+01 6.828555491e+01 1.48 6.426508552e+01 6.426508552e+01 1.50 6.042862664e+01 6.042862664e+01 1.52 5.676868248e+01 5.676868248e+01 1.54 5.327804039e+01 5.327804039e+01 1.56 4.994976081e+01 4.994976081e+01 1.58 4.677716755e+01 4.677716755e+01 1.60 4.375383846e+01 4.375383846e+01 1.62 4.087359629e+01 4.087359629e+01 1.64 3.813049997e+01 3.813049997e+01 1.66 3.551883610e+01 3.551883610e+01 1.68 3.303311080e+01 3.303311080e+01 1.70 3.066804176e+01 3.066804176e+01 1.72 2.841855061e+01 2.841855061e+01 1.74 2.627975554e+01 2.627975554e+01 1.76 2.424696418e+01 2.424696418e+01 1.78 2.231566665e+01 2.231566665e+01 1.80 2.048152899e+01 2.048152899e+01 1.82 1.874038667e+01 1.874038667e+01 1.84 1.708823838e+01 1.708823838e+01 1.86 1.552124011e+01 1.552124011e+01 1.88 1.403569927e+01 1.403569927e+01 1.90 1.262806916e+01 1.262806916e+01 1.92 1.129494360e+01 1.129494360e+01 1.94 1.003305165e+01 1.003305165e+01 1.96 8.839252661e+00 8.839252661e+00 1.98 7.710531386e+00 7.710531386e+00 2.00 6.643993322e+00 6.643993322e+00 2.02 5.636860191e+00 5.636860191e+00 2.04 4.686465588e+00 4.686465588e+00 2.06 3.790250776e+00 3.790250776e+00 2.08 2.945760640e+00 2.945760640e+00 2.10 2.150639777e+00 2.150639777e+00 2.12 1.402628726e+00 1.402628726e+00 2.14 6.995603309e-01 6.995603309e-01 2.16 3.935624116e-02 3.935624116e-02 2.18 -5.799764752e-01 -5.799764752e-01 2.20 -1.160348586e+00 -1.160348586e+00 2.22 -1.703591838e+00 -1.703591838e+00 2.24 -2.211461985e+00 -2.211461985e+00 2.26 -2.685641711e+00 -2.685641711e+00 2.28 -3.127743437e+00 -3.127743437e+00 2.30 -3.539312039e+00 -3.539312039e+00 2.32 -3.921827458e+00 -3.921827458e+00 2.34 -4.276707221e+00 -4.276707221e+00 2.36 -4.605308863e+00 -4.605308863e+00 2.38 -4.908932269e+00 -4.908932269e+00 2.40 -5.188821924e+00 -5.188821924e+00 2.42 -5.446169082e+00 -5.446169082e+00 2.44 -5.682113857e+00 -5.682113857e+00 2.46 -5.897747234e+00 -5.897747234e+00 2.48 -6.094113006e+00 -6.094113006e+00 2.50 -6.272209643e+00 -6.272209643e+00 2.52 -6.432992088e+00 -6.432992088e+00 2.54 -6.577373485e+00 -6.577373485e+00 2.56 -6.706226848e+00 -6.706226848e+00 2.58 -6.820386661e+00 -6.820386661e+00 2.60 -6.920650424e+00 -6.920650424e+00 2.62 -7.007780138e+00 -7.007780138e+00 2.64 -7.082503733e+00 -7.082503733e+00 2.66 -7.145516444e+00 -7.145516444e+00 2.68 -7.197482137e+00 -7.197482137e+00 2.70 -7.239034581e+00 -7.239034581e+00 2.72 -7.270778671e+00 -7.270778671e+00 2.74 -7.293291612e+00 -7.293291612e+00 2.76 -7.307124047e+00 -7.307124047e+00 2.78 -7.312801154e+00 -7.312801154e+00 2.80 -7.310823687e+00 -7.310823687e+00 2.82 -7.301668990e+00 -7.301668990e+00 2.84 -7.285791967e+00 -7.285791967e+00 2.86 -7.263626011e+00 -7.263626011e+00 2.88 -7.235583902e+00 -7.235583902e+00 2.90 -7.202058670e+00 -7.202058670e+00 2.92 -7.163424420e+00 -7.163424420e+00 2.94 -7.120037132e+00 -7.120037132e+00 2.96 -7.072235422e+00 -7.072235422e+00 2.98 -7.020341281e+00 -7.020341281e+00 3.00 -6.964660778e+00 -6.964660778e+00 3.02 -6.905484741e+00 -6.905484741e+00 3.04 -6.843089407e+00 -6.843089407e+00 3.06 -6.777737050e+00 -6.777737050e+00 3.08 -6.709676580e+00 -6.709676580e+00 3.10 -6.639144123e+00 -6.639144123e+00 3.12 -6.566363574e+00 -6.566363574e+00 3.14 -6.491547131e+00 -6.491547131e+00 3.16 -6.414895805e+00 -6.414895805e+00 3.18 -6.336599911e+00 -6.336599911e+00 3.20 -6.256839538e+00 -6.256839538e+00 3.22 -6.175785005e+00 -6.175785005e+00 3.24 -6.093597291e+00 -6.093597291e+00 3.26 -6.010428451e+00 -6.010428451e+00 3.28 -5.926422019e+00 -5.926422019e+00 3.30 -5.841713389e+00 -5.841713389e+00 3.32 -5.756430180e+00 -5.756430180e+00 3.34 -5.670692596e+00 -5.670692596e+00 3.36 -5.584613755e+00 -5.584613755e+00 3.38 -5.498300019e+00 -5.498300019e+00 3.40 -5.411851303e+00 -5.411851303e+00 3.42 -5.325361373e+00 -5.325361373e+00 3.44 -5.238918132e+00 -5.238918132e+00 3.46 -5.152603892e+00 -5.152603892e+00 3.48 -5.066495640e+00 -5.066495640e+00 3.50 -4.980665283e+00 -4.980665283e+00 3.52 -4.895179895e+00 -4.895179895e+00 3.54 -4.810101944e+00 -4.810101944e+00 3.56 -4.725489514e+00 -4.725489514e+00 3.58 -4.641396515e+00 -4.641396515e+00 3.60 -4.557872888e+00 -4.557872888e+00 3.62 -4.474964796e+00 -4.474964796e+00 3.64 -4.392714860e+00 -4.392714860e+00 3.66 -4.311162414e+00 -4.311162414e+00 3.68 -4.230343011e+00 -4.230343011e+00 3.70 -4.150289379e+00 -4.150289379e+00 3.72 -4.071031662e+00 -4.071031662e+00 3.74 -3.992596989e+00 -3.992596989e+00 3.76 -3.915009849e+00 -3.915009849e+00 3.78 -3.838292235e+00 -3.838292235e+00 3.80 -3.762463767e+00 -3.762463767e+00 3.82 -3.687541819e+00 -3.687541819e+00 3.84 -3.613541636e+00 -3.613541636e+00 3.86 -3.540476448e+00 -3.540476448e+00 3.88 -3.468357580e+00 -3.468357580e+00 3.90 -3.397194551e+00 -3.397194551e+00 3.92 -3.326995173e+00 -3.326995173e+00 3.94 -3.257765651e+00 -3.257765651e+00 3.96 -3.189510662e+00 -3.189510662e+00 3.98 -3.122233449e+00 -3.122233449e+00 4.00 -3.055935901e+00 -3.055935901e+00 4.02 -2.990618626e+00 -2.990618626e+00 4.04 -2.926281030e+00 -2.926281030e+00 4.06 -2.862921384e+00 -2.862921384e+00 4.08 -2.800536893e+00 -2.800536893e+00 4.10 -2.739123762e+00 -2.739123762e+00 4.12 -2.678677249e+00 -2.678677249e+00 4.14 -2.619191732e+00 -2.619191732e+00 4.16 -2.560660757e+00 -2.560660757e+00 4.18 -2.503077096e+00 -2.503077096e+00 4.20 -2.446432790e+00 -2.446432790e+00 4.22 -2.390719203e+00 -2.390719203e+00 4.24 -2.335927061e+00 -2.335927061e+00 4.26 -2.282046500e+00 -2.282046500e+00 4.28 -2.229067101e+00 -2.229067101e+00 4.30 -2.176977931e+00 -2.176977931e+00 4.32 -2.125767582e+00 -2.125767582e+00 4.34 -2.075424200e+00 -2.075424200e+00 4.36 -2.025935523e+00 -2.025935523e+00 4.38 -1.977288908e+00 -1.977288908e+00 4.40 -1.929471364e+00 -1.929471364e+00 4.42 -1.882469581e+00 -1.882469581e+00 4.44 -1.836269952e+00 -1.836269952e+00 4.46 -1.790858604e+00 -1.790858604e+00 4.48 -1.746221421e+00 -1.746221421e+00 4.50 -1.702344069e+00 -1.702344069e+00 4.52 -1.659212016e+00 -1.659212016e+00 4.54 -1.616810560e+00 -1.616810560e+00 4.56 -1.575124848e+00 -1.575124848e+00 4.58 -1.534139896e+00 -1.534139896e+00 4.60 -1.493840616e+00 -1.493840616e+00 4.62 -1.454211837e+00 -1.454211837e+00 4.64 -1.415238325e+00 -1.415238325e+00 4.66 -1.376904810e+00 -1.376904810e+00 4.68 -1.339196010e+00 -1.339196010e+00 4.70 -1.302096656e+00 -1.302096656e+00 4.72 -1.265591524e+00 -1.265591524e+00 4.74 -1.229665463e+00 -1.229665463e+00 4.76 -1.194303427e+00 -1.194303427e+00 4.78 -1.159490519e+00 -1.159490519e+00 4.80 -1.125212026e+00 -1.125212026e+00 4.82 -1.091453468e+00 -1.091453468e+00 4.84 -1.058200650e+00 -1.058200650e+00 4.86 -1.025439719e+00 -1.025439719e+00 4.88 -9.931572268e-01 -9.931572268e-01 4.90 -9.613402083e-01 -9.613402083e-01 4.92 -9.299762566e-01 -9.299762566e-01 4.94 -8.990536157e-01 -8.990536157e-01 4.96 -8.685612795e-01 -8.685612795e-01 4.98 -8.384891014e-01 -8.384891014e-01 5.00 -8.088279140e-01 -8.088279140e-01 5.02 -7.795696591e-01 -7.795696591e-01 5.04 -7.507075264e-01 -7.507075264e-01 5.06 -7.222361017e-01 -7.222361017e-01 5.08 -6.941515211e-01 -6.941515211e-01 5.10 -6.664516298e-01 -6.664516298e-01 5.12 -6.391047585e-01 -6.391047585e-01 5.14 -6.100323796e-01 -6.100323796e-01 5.16 -5.703201178e-01 -5.703201178e-01 5.18 -5.099239845e-01 -5.099239845e-01 5.20 -4.603699521e-01 -4.603699521e-01 5.22 -4.377603642e-01 -4.377603642e-01 5.24 -4.155633132e-01 -4.155633132e-01 5.26 -3.938011374e-01 -3.938011374e-01 5.28 -3.724978094e-01 -3.724978094e-01 5.30 -3.516786181e-01 -3.516786181e-01 5.32 -3.313697811e-01 -3.313697811e-01 5.34 -3.115979909e-01 -3.115979909e-01 5.36 -2.923898996e-01 -2.923898996e-01 5.38 -2.737715556e-01 -2.737715556e-01 5.40 -2.557678048e-01 -2.557678048e-01 5.42 -2.384016751e-01 -2.384016751e-01 5.44 -2.216937658e-01 -2.216937658e-01 5.46 -2.056616625e-01 -2.056616625e-01 5.48 -1.903194044e-01 -1.903194044e-01 5.50 -1.756770239e-01 -1.756770239e-01 5.52 -1.617401813e-01 -1.617401813e-01 5.54 -1.485099114e-01 -1.485099114e-01 5.56 -1.359824942e-01 -1.359824942e-01 5.58 -1.241494579e-01 -1.241494579e-01 5.60 -1.129977136e-01 -1.129977136e-01 5.62 -1.025098176e-01 -1.025098176e-01 5.64 -9.266434895e-02 -9.266434895e-02 5.66 -8.343638600e-02 -8.343638600e-02 5.68 -7.479806160e-02 -7.479806160e-02 5.70 -6.671917321e-02 -6.671917321e-02 5.72 -5.916782331e-02 -5.916782331e-02 5.74 -5.211106549e-02 -5.211106549e-02 5.76 -4.551553278e-02 -4.551553278e-02 5.78 -3.934802749e-02 -3.934802749e-02 5.80 -3.357605489e-02 -3.357605489e-02 5.82 -2.816828717e-02 -2.816828717e-02 5.84 -2.309494817e-02 -2.309494817e-02 5.86 -1.832811366e-02 -1.832811366e-02 5.88 -1.384192603e-02 -1.384192603e-02 5.90 -9.612725948e-03 -9.612725948e-03 5.92 -5.627544255e-03 -5.627544255e-03 5.94 -2.142429109e-03 -2.142429109e-03 5.96 -3.105296908e-04 -3.105296908e-04 5.98 -9.594840714e-04 -9.594840714e-04 6.00 -1.534173623e-22 -1.525895928e-22