# 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 = TaTi2V # 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 1.415495183e+02 1.415495183e+02 1.14 1.344719736e+02 1.344719736e+02 1.16 1.276960693e+02 1.276960693e+02 1.18 1.212099558e+02 1.212099558e+02 1.20 1.150022283e+02 1.150022283e+02 1.22 1.090619108e+02 1.090619108e+02 1.24 1.033784401e+02 1.033784401e+02 1.26 9.794165037e+01 9.794165037e+01 1.28 9.274175893e+01 9.274175893e+01 1.30 8.776935180e+01 8.776935180e+01 1.32 8.301537023e+01 8.301537023e+01 1.34 7.847109767e+01 7.847109767e+01 1.36 7.412814708e+01 7.412814708e+01 1.38 6.997844888e+01 6.997844888e+01 1.40 6.601423919e+01 6.601423919e+01 1.42 6.222804866e+01 6.222804866e+01 1.44 5.861269156e+01 5.861269156e+01 1.46 5.516125535e+01 5.516125535e+01 1.48 5.186709066e+01 5.186709066e+01 1.50 4.872380154e+01 4.872380154e+01 1.52 4.572523618e+01 4.572523618e+01 1.54 4.286547786e+01 4.286547786e+01 1.56 4.013883633e+01 4.013883633e+01 1.58 3.753983940e+01 3.753983940e+01 1.60 3.506322497e+01 3.506322497e+01 1.62 3.270393319e+01 3.270393319e+01 1.64 3.045709905e+01 3.045709905e+01 1.66 2.831804517e+01 2.831804517e+01 1.68 2.628227483e+01 2.628227483e+01 1.70 2.434546531e+01 2.434546531e+01 1.72 2.250346143e+01 2.250346143e+01 1.74 2.075226935e+01 2.075226935e+01 1.76 1.908805060e+01 1.908805060e+01 1.78 1.750711629e+01 1.750711629e+01 1.80 1.600592153e+01 1.600592153e+01 1.82 1.458106014e+01 1.458106014e+01 1.84 1.322925943e+01 1.322925943e+01 1.86 1.194737524e+01 1.194737524e+01 1.88 1.073238716e+01 1.073238716e+01 1.90 9.581393887e+00 9.581393887e+00 1.92 8.491608802e+00 8.491608802e+00 1.94 7.460355647e+00 7.460355647e+00 1.96 6.485064407e+00 6.485064407e+00 1.98 5.563267323e+00 5.563267323e+00 2.00 4.692595050e+00 4.692595050e+00 2.02 3.870772954e+00 3.870772954e+00 2.04 3.095617550e+00 3.095617550e+00 2.06 2.365033063e+00 2.365033063e+00 2.08 1.677008117e+00 1.677008117e+00 2.10 1.029612541e+00 1.029612541e+00 2.12 4.209942995e-01 4.209942995e-01 2.14 -1.506234734e-01 -1.506234734e-01 2.16 -6.869453283e-01 -6.869453283e-01 2.18 -1.189606251e+00 -1.189606251e+00 2.20 -1.660174313e+00 -1.660174313e+00 2.22 -2.100153222e+00 -2.100153222e+00 2.24 -2.510984785e+00 -2.510984785e+00 2.26 -2.894051278e+00 -2.894051278e+00 2.28 -3.250677725e+00 -3.250677725e+00 2.30 -3.582134101e+00 -3.582134101e+00 2.32 -3.889637450e+00 -3.889637450e+00 2.34 -4.174353923e+00 -4.174353923e+00 2.36 -4.437400749e+00 -4.437400749e+00 2.38 -4.679848120e+00 -4.679848120e+00 2.40 -4.902721024e+00 -4.902721024e+00 2.42 -5.107000993e+00 -5.107000993e+00 2.44 -5.293627799e+00 -5.293627799e+00 2.46 -5.463501081e+00 -5.463501081e+00 2.48 -5.617481916e+00 -5.617481916e+00 2.50 -5.756394325e+00 -5.756394325e+00 2.52 -5.881026730e+00 -5.881026730e+00 2.54 -5.992133356e+00 -5.992133356e+00 2.56 -6.090435573e+00 -6.090435573e+00 2.58 -6.176623203e+00 -6.176623203e+00 2.60 -6.251355759e+00 -6.251355759e+00 2.62 -6.315263658e+00 -6.315263658e+00 2.64 -6.368949371e+00 -6.368949371e+00 2.66 -6.412988542e+00 -6.412988542e+00 2.68 -6.447931057e+00 -6.447931057e+00 2.70 -6.474302079e+00 -6.474302079e+00 2.72 -6.492603041e+00 -6.492603041e+00 2.74 -6.503312601e+00 -6.503312601e+00 2.76 -6.506887560e+00 -6.506887560e+00 2.78 -6.503763751e+00 -6.503763751e+00 2.80 -6.494356889e+00 -6.494356889e+00 2.82 -6.479063387e+00 -6.479063387e+00 2.84 -6.458261147e+00 -6.458261147e+00 2.86 -6.432310318e+00 -6.432310318e+00 2.88 -6.401554021e+00 -6.401554021e+00 2.90 -6.366319057e+00 -6.366319057e+00 2.92 -6.326916573e+00 -6.326916573e+00 2.94 -6.283642715e+00 -6.283642715e+00 2.96 -6.236779250e+00 -6.236779250e+00 2.98 -6.186594167e+00 -6.186594167e+00 3.00 -6.133342249e+00 -6.133342249e+00 3.02 -6.077265629e+00 -6.077265629e+00 3.04 -6.018594323e+00 -6.018594323e+00 3.06 -5.957546738e+00 -5.957546738e+00 3.08 -5.894330168e+00 -5.894330168e+00 3.10 -5.829141261e+00 -5.829141261e+00 3.12 -5.762166477e+00 -5.762166477e+00 3.14 -5.693582520e+00 -5.693582520e+00 3.16 -5.623556761e+00 -5.623556761e+00 3.18 -5.552247635e+00 -5.552247635e+00 3.20 -5.479805029e+00 -5.479805029e+00 3.22 -5.406370655e+00 -5.406370655e+00 3.24 -5.332078400e+00 -5.332078400e+00 3.26 -5.257054675e+00 -5.257054675e+00 3.28 -5.181418735e+00 -5.181418735e+00 3.30 -5.105283001e+00 -5.105283001e+00 3.32 -5.028753355e+00 -5.028753355e+00 3.34 -4.951929434e+00 -4.951929434e+00 3.36 -4.874904906e+00 -4.874904906e+00 3.38 -4.797767736e+00 -4.797767736e+00 3.40 -4.720600445e+00 -4.720600445e+00 3.42 -4.643480346e+00 -4.643480346e+00 3.44 -4.566479790e+00 -4.566479790e+00 3.46 -4.489666382e+00 -4.489666382e+00 3.48 -4.413103199e+00 -4.413103199e+00 3.50 -4.336848997e+00 -4.336848997e+00 3.52 -4.260958409e+00 -4.260958409e+00 3.54 -4.185482132e+00 -4.185482132e+00 3.56 -4.110467109e+00 -4.110467109e+00 3.58 -4.035956702e+00 -4.035956702e+00 3.60 -3.961990857e+00 -3.961990857e+00 3.62 -3.888604690e+00 -3.888604690e+00 3.64 -3.815511929e+00 -3.815511929e+00 3.66 -3.741321689e+00 -3.741321689e+00 3.68 -3.668294235e+00 -3.668294235e+00 3.70 -3.597734783e+00 -3.597734783e+00 3.72 -3.527887715e+00 -3.527887715e+00 3.74 -3.458773429e+00 -3.458773429e+00 3.76 -3.390409983e+00 -3.390409983e+00 3.78 -3.322813197e+00 -3.322813197e+00 3.80 -3.255996761e+00 -3.255996761e+00 3.82 -3.189972328e+00 -3.189972328e+00 3.84 -3.124749612e+00 -3.124749612e+00 3.86 -3.060336469e+00 -3.060336469e+00 3.88 -2.996738987e+00 -2.996738987e+00 3.90 -2.933961560e+00 -2.933961560e+00 3.92 -2.872006965e+00 -2.872006965e+00 3.94 -2.810876433e+00 -2.810876433e+00 3.96 -2.750569715e+00 -2.750569715e+00 3.98 -2.691085147e+00 -2.691085147e+00 4.00 -2.632419708e+00 -2.632419708e+00 4.02 -2.574569078e+00 -2.574569078e+00 4.04 -2.517527695e+00 -2.517527695e+00 4.06 -2.461288805e+00 -2.461288805e+00 4.08 -2.405844511e+00 -2.405844511e+00 4.10 -2.351185829e+00 -2.351185829e+00 4.12 -2.297302730e+00 -2.297302730e+00 4.14 -2.244184194e+00 -2.244184194e+00 4.16 -2.191818259e+00 -2.191818259e+00 4.18 -2.140192077e+00 -2.140192077e+00 4.20 -2.089291965e+00 -2.089291965e+00 4.22 -2.039103475e+00 -2.039103475e+00 4.24 -1.989611458e+00 -1.989611458e+00 4.26 -1.940800149e+00 -1.940800149e+00 4.28 -1.892653251e+00 -1.892653251e+00 4.30 -1.845154052e+00 -1.845154052e+00 4.32 -1.798285540e+00 -1.798285540e+00 4.34 -1.752030558e+00 -1.752030558e+00 4.36 -1.706371978e+00 -1.706371978e+00 4.38 -1.661292903e+00 -1.661292903e+00 4.40 -1.616776910e+00 -1.616776910e+00 4.42 -1.572808334e+00 -1.572808334e+00 4.44 -1.529372592e+00 -1.529372592e+00 4.46 -1.486456564e+00 -1.486456564e+00 4.48 -1.444049014e+00 -1.444049014e+00 4.50 -1.402141072e+00 -1.402141072e+00 4.52 -1.360726765e+00 -1.360726765e+00 4.54 -1.319803579e+00 -1.319803579e+00 4.56 -1.279373070e+00 -1.279373070e+00 4.58 -1.239441469e+00 -1.239441469e+00 4.60 -1.200020287e+00 -1.200020287e+00 4.62 -1.161126863e+00 -1.161126863e+00 4.64 -1.122784824e+00 -1.122784824e+00 4.66 -1.085024403e+00 -1.085024403e+00 4.68 -1.047882552e+00 -1.047882552e+00 4.70 -1.011402797e+00 -1.011402797e+00 4.72 -9.756347724e-01 -9.756347724e-01 4.74 -9.406333932e-01 -9.406333932e-01 4.76 -9.064576251e-01 -9.064576251e-01 4.78 -8.731688596e-01 -8.731688596e-01 4.80 -8.408289189e-01 -8.408289189e-01 4.82 -8.094977631e-01 -8.094977631e-01 4.84 -7.792310090e-01 -7.792310090e-01 4.86 -7.500774056e-01 -7.500774056e-01 4.88 -7.220764379e-01 -7.220764379e-01 4.90 -6.952562347e-01 -6.952562347e-01 4.92 -6.696319517e-01 -6.696319517e-01 4.94 -6.452047657e-01 -6.452047657e-01 4.96 -6.219615701e-01 -6.219615701e-01 4.98 -5.998754025e-01 -5.998754025e-01 5.00 -5.789065711e-01 -5.789065711e-01 5.02 -5.590043869e-01 -5.590043869e-01 5.04 -5.401093623e-01 -5.401093623e-01 5.06 -5.221557021e-01 -5.221557021e-01 5.08 -5.050739048e-01 -5.050739048e-01 5.10 -4.887932958e-01 -4.887932958e-01 5.12 -4.732186385e-01 -4.732186385e-01 5.14 -4.568153845e-01 -4.568153845e-01 5.16 -4.358317485e-01 -4.358317485e-01 5.18 -4.089457769e-01 -4.089457769e-01 5.20 -3.877735441e-01 -3.877735441e-01 5.22 -3.762109141e-01 -3.762109141e-01 5.24 -3.649021027e-01 -3.649021027e-01 5.26 -3.538428507e-01 -3.538428507e-01 5.28 -3.430290099e-01 -3.430290099e-01 5.30 -3.324565439e-01 -3.324565439e-01 5.32 -3.221215284e-01 -3.221215284e-01 5.34 -3.120201510e-01 -3.120201510e-01 5.36 -3.021487112e-01 -3.021487112e-01 5.38 -2.925036192e-01 -2.925036192e-01 5.40 -2.830813951e-01 -2.830813951e-01 5.42 -2.738786668e-01 -2.738786668e-01 5.44 -2.648921686e-01 -2.648921686e-01 5.46 -2.561187378e-01 -2.561187378e-01 5.48 -2.475553124e-01 -2.475553124e-01 5.50 -2.391989269e-01 -2.391989269e-01 5.52 -2.310467083e-01 -2.310467083e-01 5.54 -2.230958716e-01 -2.230958716e-01 5.56 -2.153437141e-01 -2.153437141e-01 5.58 -2.077876100e-01 -2.077876100e-01 5.60 -2.004250036e-01 -2.004250036e-01 5.62 -1.932534027e-01 -1.932534027e-01 5.64 -1.862703709e-01 -1.862703709e-01 5.66 -1.794735199e-01 -1.794735199e-01 5.68 -1.728605009e-01 -1.728605009e-01 5.70 -1.664289963e-01 -1.664289963e-01 5.72 -1.601767102e-01 -1.601767102e-01 5.74 -1.541013595e-01 -1.541013595e-01 5.76 -1.482006645e-01 -1.482006645e-01 5.78 -1.424723393e-01 -1.424723393e-01 5.80 -1.369140827e-01 -1.369140827e-01 5.82 -1.315235690e-01 -1.315235690e-01 5.84 -1.262984389e-01 -1.262984389e-01 5.86 -1.212362913e-01 -1.212362913e-01 5.88 -1.163346754e-01 -1.163346754e-01 5.90 -1.115910834e-01 -1.115910834e-01 5.92 -1.069520239e-01 -1.069520239e-01 5.94 -1.017933857e-01 -1.017933857e-01 5.96 -9.294718618e-02 -9.294718618e-02 5.98 -6.451979617e-02 -6.451979617e-02 6.00 -1.895163316e-22 -1.902067644e-22