# 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 = NbTa2V # 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 2.469906321e+02 2.469906321e+02 1.14 2.344717205e+02 2.344717205e+02 1.16 2.225094324e+02 2.225094324e+02 1.18 2.110807168e+02 2.110807168e+02 1.20 2.001634344e+02 2.001634344e+02 1.22 1.897363233e+02 1.897363233e+02 1.24 1.797789648e+02 1.797789648e+02 1.26 1.702717513e+02 1.702717513e+02 1.28 1.611958550e+02 1.611958550e+02 1.30 1.525331983e+02 1.525331983e+02 1.32 1.442664246e+02 1.442664246e+02 1.34 1.363788704e+02 1.363788704e+02 1.36 1.288545390e+02 1.288545390e+02 1.38 1.216780746e+02 1.216780746e+02 1.40 1.148347372e+02 1.148347372e+02 1.42 1.083103794e+02 1.083103794e+02 1.44 1.020914227e+02 1.020914227e+02 1.46 9.616483634e+01 9.616483634e+01 1.48 9.051811514e+01 9.051811514e+01 1.50 8.513925970e+01 8.513925970e+01 1.52 8.001675646e+01 8.001675646e+01 1.54 7.513955884e+01 7.513955884e+01 1.56 7.049706901e+01 7.049706901e+01 1.58 6.607912039e+01 6.607912039e+01 1.60 6.187596081e+01 6.187596081e+01 1.62 5.787823624e+01 5.787823624e+01 1.64 5.407697523e+01 5.407697523e+01 1.66 5.046357392e+01 5.046357392e+01 1.68 4.702978154e+01 4.702978154e+01 1.70 4.376768658e+01 4.376768658e+01 1.72 4.066970342e+01 4.066970342e+01 1.74 3.772855945e+01 3.772855945e+01 1.76 3.493728275e+01 3.493728275e+01 1.78 3.228919020e+01 3.228919020e+01 1.80 2.977787601e+01 2.977787601e+01 1.82 2.739720079e+01 2.739720079e+01 1.84 2.514128091e+01 2.514128091e+01 1.86 2.300447841e+01 2.300447841e+01 1.88 2.098139114e+01 2.098139114e+01 1.90 1.906684344e+01 1.906684344e+01 1.92 1.725587704e+01 1.725587704e+01 1.94 1.554374242e+01 1.554374242e+01 1.96 1.392589042e+01 1.392589042e+01 1.98 1.239796423e+01 1.239796423e+01 2.00 1.095579165e+01 1.095579165e+01 2.02 9.595377694e+00 9.595377694e+00 2.04 8.312897439e+00 8.312897439e+00 2.06 7.104689169e+00 7.104689169e+00 2.08 5.967247784e+00 5.967247784e+00 2.10 4.897218470e+00 4.897218470e+00 2.12 3.891390605e+00 3.891390605e+00 2.14 2.946691915e+00 2.946691915e+00 2.16 2.060182843e+00 2.060182843e+00 2.18 1.229051153e+00 1.229051153e+00 2.20 4.506067352e-01 4.506067352e-01 2.22 -2.777233809e-01 -2.777233809e-01 2.24 -9.583998204e-01 -9.583998204e-01 2.26 -1.593775467e+00 -1.593775467e+00 2.28 -2.186099886e+00 -2.186099886e+00 2.30 -2.737523574e+00 -2.737523574e+00 2.32 -3.250102042e+00 -3.250102042e+00 2.34 -3.725799735e+00 -3.725799735e+00 2.36 -4.166493797e+00 -4.166493797e+00 2.38 -4.573977692e+00 -4.573977692e+00 2.40 -4.949964673e+00 -4.949964673e+00 2.42 -5.296091121e+00 -5.296091121e+00 2.44 -5.613919747e+00 -5.613919747e+00 2.46 -5.904942669e+00 -5.904942669e+00 2.48 -6.170584365e+00 -6.170584365e+00 2.50 -6.412204508e+00 -6.412204508e+00 2.52 -6.631100690e+00 -6.631100690e+00 2.54 -6.828511034e+00 -6.828511034e+00 2.56 -7.005616703e+00 -7.005616703e+00 2.58 -7.163544308e+00 -7.163544308e+00 2.60 -7.303368222e+00 -7.303368222e+00 2.62 -7.426112795e+00 -7.426112795e+00 2.64 -7.532754481e+00 -7.532754481e+00 2.66 -7.624223888e+00 -7.624223888e+00 2.68 -7.701407732e+00 -7.701407732e+00 2.70 -7.765150721e+00 -7.765150721e+00 2.72 -7.816257358e+00 -7.816257358e+00 2.74 -7.855493673e+00 -7.855493673e+00 2.76 -7.883588883e+00 -7.883588883e+00 2.78 -7.901236987e+00 -7.901236987e+00 2.80 -7.909098291e+00 -7.909098291e+00 2.82 -7.907800876e+00 -7.907800876e+00 2.84 -7.897942000e+00 -7.897942000e+00 2.86 -7.880089449e+00 -7.880089449e+00 2.88 -7.854782828e+00 -7.854782828e+00 2.90 -7.822534797e+00 -7.822534797e+00 2.92 -7.783832261e+00 -7.783832261e+00 2.94 -7.739137511e+00 -7.739137511e+00 2.96 -7.688889306e+00 -7.688889306e+00 2.98 -7.633503928e+00 -7.633503928e+00 3.00 -7.573376179e+00 -7.573376179e+00 3.02 -7.508880343e+00 -7.508880343e+00 3.04 -7.440371103e+00 -7.440371103e+00 3.06 -7.368184426e+00 -7.368184426e+00 3.08 -7.292638403e+00 -7.292638403e+00 3.10 -7.214034061e+00 -7.214034061e+00 3.12 -7.132656134e+00 -7.132656134e+00 3.14 -7.048773806e+00 -7.048773806e+00 3.16 -6.962641419e+00 -6.962641419e+00 3.18 -6.874499154e+00 -6.874499154e+00 3.20 -6.784573680e+00 -6.784573680e+00 3.22 -6.693078776e+00 -6.693078776e+00 3.24 -6.600215925e+00 -6.600215925e+00 3.26 -6.506174888e+00 -6.506174888e+00 3.28 -6.411134241e+00 -6.411134241e+00 3.30 -6.315261902e+00 -6.315261902e+00 3.32 -6.218715627e+00 -6.218715627e+00 3.34 -6.121643484e+00 -6.121643484e+00 3.36 -6.024184310e+00 -6.024184310e+00 3.38 -5.926468144e+00 -5.926468144e+00 3.40 -5.828616644e+00 -5.828616644e+00 3.42 -5.730743479e+00 -5.730743479e+00 3.44 -5.632954711e+00 -5.632954711e+00 3.46 -5.535349156e+00 -5.535349156e+00 3.48 -5.438018724e+00 -5.438018724e+00 3.50 -5.341048751e+00 -5.341048751e+00 3.52 -5.244518311e+00 -5.244518311e+00 3.54 -5.148500514e+00 -5.148500514e+00 3.56 -5.053062787e+00 -5.053062787e+00 3.58 -4.958267147e+00 -4.958267147e+00 3.60 -4.864170456e+00 -4.864170456e+00 3.62 -4.770824638e+00 -4.770824638e+00 3.64 -4.678271104e+00 -4.678271104e+00 3.66 -4.586526203e+00 -4.586526203e+00 3.68 -4.495669232e+00 -4.495669232e+00 3.70 -4.405759062e+00 -4.405759062e+00 3.72 -4.316793474e+00 -4.316793474e+00 3.74 -4.228799406e+00 -4.228799406e+00 3.76 -4.141800269e+00 -4.141800269e+00 3.78 -4.055816098e+00 -4.055816098e+00 3.80 -3.970863697e+00 -3.970863697e+00 3.82 -3.886956777e+00 -3.886956777e+00 3.84 -3.804106080e+00 -3.804106080e+00 3.86 -3.722319500e+00 -3.722319500e+00 3.88 -3.641602186e+00 -3.641602186e+00 3.90 -3.561956651e+00 -3.561956651e+00 3.92 -3.483382853e+00 -3.483382853e+00 3.94 -3.405878290e+00 -3.405878290e+00 3.96 -3.329438070e+00 -3.329438070e+00 3.98 -3.254054986e+00 -3.254054986e+00 4.00 -3.179719573e+00 -3.179719573e+00 4.02 -3.106420177e+00 -3.106420177e+00 4.04 -3.034143003e+00 -3.034143003e+00 4.06 -2.962872172e+00 -2.962872172e+00 4.08 -2.892589774e+00 -2.892589774e+00 4.10 -2.823275928e+00 -2.823275928e+00 4.12 -2.754908849e+00 -2.754908849e+00 4.14 -2.687464926e+00 -2.687464926e+00 4.16 -2.620918824e+00 -2.620918824e+00 4.18 -2.555243618e+00 -2.555243618e+00 4.20 -2.490410966e+00 -2.490410966e+00 4.22 -2.426391341e+00 -2.426391341e+00 4.24 -2.363154344e+00 -2.363154344e+00 4.26 -2.300669110e+00 -2.300669110e+00 4.28 -2.238904855e+00 -2.238904855e+00 4.30 -2.177831571e+00 -2.177831571e+00 4.32 -2.117420943e+00 -2.117420943e+00 4.34 -2.057647488e+00 -2.057647488e+00 4.36 -1.998489999e+00 -1.998489999e+00 4.38 -1.939933308e+00 -1.939933308e+00 4.40 -1.881970391e+00 -1.881970391e+00 4.42 -1.824604838e+00 -1.824604838e+00 4.44 -1.767853627e+00 -1.767853627e+00 4.46 -1.711750097e+00 -1.711750097e+00 4.48 -1.656346951e+00 -1.656346951e+00 4.50 -1.601718960e+00 -1.601718960e+00 4.52 -1.547964972e+00 -1.547964972e+00 4.54 -1.495208677e+00 -1.495208677e+00 4.56 -1.443597523e+00 -1.443597523e+00 4.58 -1.393299196e+00 -1.393299196e+00 4.60 -1.344495216e+00 -1.344495216e+00 4.62 -1.297371536e+00 -1.297371536e+00 4.64 -1.252106512e+00 -1.252106512e+00 4.66 -1.208857208e+00 -1.208857208e+00 4.68 -1.167745574e+00 -1.167745574e+00 4.70 -1.128846388e+00 -1.128846388e+00 4.72 -1.092178902e+00 -1.092178902e+00 4.74 -1.057703681e+00 -1.057703681e+00 4.76 -1.025325353e+00 -1.025325353e+00 4.78 -9.949009700e-01 -9.949009700e-01 4.80 -9.662527244e-01 -9.662527244e-01 4.82 -9.391830963e-01 -9.391830963e-01 4.84 -9.134902401e-01 -9.134902401e-01 4.86 -8.889816124e-01 -8.889816124e-01 4.88 -8.654843696e-01 -8.654843696e-01 4.90 -8.428517761e-01 -8.428517761e-01 4.92 -8.209656067e-01 -8.209656067e-01 4.94 -7.997351331e-01 -7.997351331e-01 4.96 -7.790936864e-01 -7.790936864e-01 4.98 -7.589939214e-01 -7.589939214e-01 5.00 -7.394028126e-01 -7.394028126e-01 5.02 -7.202971451e-01 -7.202971451e-01 5.04 -7.016599218e-01 -7.016599218e-01 5.06 -6.834777993e-01 -6.834777993e-01 5.08 -6.657394387e-01 -6.657394387e-01 5.10 -6.484345493e-01 -6.484345493e-01 5.12 -6.315235797e-01 -6.315235797e-01 5.14 -6.130274552e-01 -6.130274552e-01 5.16 -5.847968712e-01 -5.847968712e-01 5.18 -5.400491597e-01 -5.400491597e-01 5.20 -5.069440235e-01 -5.069440235e-01 5.22 -4.941744784e-01 -4.941744784e-01 5.24 -4.817042233e-01 -4.817042233e-01 5.26 -4.695270731e-01 -4.695270731e-01 5.28 -4.576369386e-01 -4.576369386e-01 5.30 -4.460278258e-01 -4.460278258e-01 5.32 -4.346938363e-01 -4.346938363e-01 5.34 -4.236291666e-01 -4.236291666e-01 5.36 -4.128281080e-01 -4.128281080e-01 5.38 -4.022850461e-01 -4.022850461e-01 5.40 -3.919944607e-01 -3.919944607e-01 5.42 -3.819509249e-01 -3.819509249e-01 5.44 -3.721491045e-01 -3.721491045e-01 5.46 -3.625837578e-01 -3.625837578e-01 5.48 -3.532497348e-01 -3.532497348e-01 5.50 -3.441419764e-01 -3.441419764e-01 5.52 -3.352555135e-01 -3.352555135e-01 5.54 -3.265854668e-01 -3.265854668e-01 5.56 -3.181270453e-01 -3.181270453e-01 5.58 -3.098755462e-01 -3.098755462e-01 5.60 -3.018263533e-01 -3.018263533e-01 5.62 -2.939749366e-01 -2.939749366e-01 5.64 -2.863168513e-01 -2.863168513e-01 5.66 -2.788477367e-01 -2.788477367e-01 5.68 -2.715633153e-01 -2.715633153e-01 5.70 -2.644593919e-01 -2.644593919e-01 5.72 -2.575318527e-01 -2.575318527e-01 5.74 -2.507766638e-01 -2.507766638e-01 5.76 -2.441898709e-01 -2.441898709e-01 5.78 -2.377675977e-01 -2.377675977e-01 5.80 -2.315060449e-01 -2.315060449e-01 5.82 -2.254014896e-01 -2.254014896e-01 5.84 -2.194502837e-01 -2.194502837e-01 5.86 -2.136488531e-01 -2.136488531e-01 5.88 -2.079936966e-01 -2.079936966e-01 5.90 -2.024813848e-01 -2.024813848e-01 5.92 -1.965185462e-01 -1.965185462e-01 5.94 -1.827752417e-01 -1.827752417e-01 5.96 -1.439839871e-01 -1.439839871e-01 5.98 -6.758185842e-02 -6.758185842e-02 6.00 -3.770135103e-23 -3.801464788e-23