# 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 = Nb2TaTi # 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 2.199928152e+02 2.199928152e+02 1.14 2.091279655e+02 2.091279655e+02 1.16 1.987345533e+02 1.987345533e+02 1.18 1.887935077e+02 1.887935077e+02 1.20 1.792864958e+02 1.792864958e+02 1.22 1.701958952e+02 1.701958952e+02 1.24 1.615047671e+02 1.615047671e+02 1.26 1.531968305e+02 1.531968305e+02 1.28 1.452564375e+02 1.452564375e+02 1.30 1.376685497e+02 1.376685497e+02 1.32 1.304187148e+02 1.304187148e+02 1.34 1.234930447e+02 1.234930447e+02 1.36 1.168781941e+02 1.168781941e+02 1.38 1.105613403e+02 1.105613403e+02 1.40 1.045301627e+02 1.045301627e+02 1.42 9.877282465e+01 9.877282465e+01 1.44 9.327795453e+01 9.327795453e+01 1.46 8.803462829e+01 8.803462829e+01 1.48 8.303235244e+01 8.303235244e+01 1.50 7.826104769e+01 7.826104769e+01 1.52 7.371103317e+01 7.371103317e+01 1.54 6.937301128e+01 6.937301128e+01 1.56 6.523805306e+01 6.523805306e+01 1.58 6.129758412e+01 6.129758412e+01 1.60 5.754337113e+01 5.754337113e+01 1.62 5.396750874e+01 5.396750874e+01 1.64 5.056240701e+01 5.056240701e+01 1.66 4.732077940e+01 4.732077940e+01 1.68 4.423563103e+01 4.423563103e+01 1.70 4.130024757e+01 4.130024757e+01 1.72 3.850818440e+01 3.850818440e+01 1.74 3.585325621e+01 3.585325621e+01 1.76 3.332952708e+01 3.332952708e+01 1.78 3.093130080e+01 3.093130080e+01 1.80 2.865311161e+01 2.865311161e+01 1.82 2.648971532e+01 2.648971532e+01 1.84 2.443608070e+01 2.443608070e+01 1.86 2.248738125e+01 2.248738125e+01 1.88 2.063898724e+01 2.063898724e+01 1.90 1.888645803e+01 1.888645803e+01 1.92 1.722553478e+01 1.722553478e+01 1.94 1.565213331e+01 1.565213331e+01 1.96 1.416233728e+01 1.416233728e+01 1.98 1.275239169e+01 1.275239169e+01 2.00 1.141869649e+01 1.141869649e+01 2.02 1.015780059e+01 1.015780059e+01 2.04 8.966395917e+00 8.966395917e+00 2.06 7.841311896e+00 7.841311896e+00 2.08 6.779509970e+00 6.779509970e+00 2.10 5.778078425e+00 5.778078425e+00 2.12 4.834227377e+00 4.834227377e+00 2.14 3.945283955e+00 3.945283955e+00 2.16 3.108687672e+00 3.108687672e+00 2.18 2.321985966e+00 2.321985966e+00 2.20 1.582829913e+00 1.582829913e+00 2.22 8.889701066e-01 8.889701066e-01 2.24 2.382526910e-01 2.382526910e-01 2.26 -3.713844523e-01 -3.713844523e-01 2.28 -9.419153720e-01 -9.419153720e-01 2.30 -1.475229574e+00 -1.475229574e+00 2.32 -1.973135412e+00 -1.973135412e+00 2.34 -2.437363350e+00 -2.437363350e+00 2.36 -2.869569097e+00 -2.869569097e+00 2.38 -3.271336625e+00 -3.271336625e+00 2.40 -3.644181061e+00 -3.644181061e+00 2.42 -3.989551480e+00 -3.989551480e+00 2.44 -4.308833583e+00 -4.308833583e+00 2.46 -4.603352269e+00 -4.603352269e+00 2.48 -4.874374112e+00 -4.874374112e+00 2.50 -5.123109743e+00 -5.123109743e+00 2.52 -5.350716135e+00 -5.350716135e+00 2.54 -5.558298797e+00 -5.558298797e+00 2.56 -5.746913893e+00 -5.746913893e+00 2.58 -5.917570267e+00 -5.917570267e+00 2.60 -6.071231398e+00 -6.071231398e+00 2.62 -6.208817267e+00 -6.208817267e+00 2.64 -6.331206164e+00 -6.331206164e+00 2.66 -6.439236416e+00 -6.439236416e+00 2.68 -6.533708049e+00 -6.533708049e+00 2.70 -6.615384385e+00 -6.615384385e+00 2.72 -6.684993573e+00 -6.684993573e+00 2.74 -6.743230066e+00 -6.743230066e+00 2.76 -6.790756035e+00 -6.790756035e+00 2.78 -6.828202724e+00 -6.828202724e+00 2.80 -6.856171760e+00 -6.856171760e+00 2.82 -6.875236403e+00 -6.875236403e+00 2.84 -6.885942751e+00 -6.885942751e+00 2.86 -6.888810892e+00 -6.888810892e+00 2.88 -6.884336016e+00 -6.884336016e+00 2.90 -6.872989481e+00 -6.872989481e+00 2.92 -6.855219829e+00 -6.855219829e+00 2.94 -6.831453773e+00 -6.831453773e+00 2.96 -6.802097137e+00 -6.802097137e+00 2.98 -6.767535757e+00 -6.767535757e+00 3.00 -6.728136351e+00 -6.728136351e+00 3.02 -6.684247351e+00 -6.684247351e+00 3.04 -6.636199697e+00 -6.636199697e+00 3.06 -6.584307610e+00 -6.584307610e+00 3.08 -6.528869322e+00 -6.528869322e+00 3.10 -6.470167780e+00 -6.470167780e+00 3.12 -6.408471326e+00 -6.408471326e+00 3.14 -6.344034342e+00 -6.344034342e+00 3.16 -6.277097873e+00 -6.277097873e+00 3.18 -6.207890225e+00 -6.207890225e+00 3.20 -6.136627532e+00 -6.136627532e+00 3.22 -6.063514309e+00 -6.063514309e+00 3.24 -5.988743974e+00 -5.988743974e+00 3.26 -5.912499355e+00 -5.912499355e+00 3.28 -5.834953169e+00 -5.834953169e+00 3.30 -5.756268486e+00 -5.756268486e+00 3.32 -5.676599173e+00 -5.676599173e+00 3.34 -5.596090320e+00 -5.596090320e+00 3.36 -5.514878643e+00 -5.514878643e+00 3.38 -5.433092876e+00 -5.433092876e+00 3.40 -5.350854147e+00 -5.350854147e+00 3.42 -5.268276329e+00 -5.268276329e+00 3.44 -5.185466392e+00 -5.185466392e+00 3.46 -5.102524720e+00 -5.102524720e+00 3.48 -5.019545434e+00 -5.019545434e+00 3.50 -4.936616688e+00 -4.936616688e+00 3.52 -4.853820957e+00 -4.853820957e+00 3.54 -4.771235314e+00 -4.771235314e+00 3.56 -4.688931692e+00 -4.688931692e+00 3.58 -4.606977138e+00 -4.606977138e+00 3.60 -4.525434049e+00 -4.525434049e+00 3.62 -4.444357639e+00 -4.444357639e+00 3.64 -4.363231284e+00 -4.363231284e+00 3.66 -4.279528591e+00 -4.279528591e+00 3.68 -4.197261172e+00 -4.197261172e+00 3.70 -4.118844194e+00 -4.118844194e+00 3.72 -4.041118277e+00 -4.041118277e+00 3.74 -3.964119449e+00 -3.964119449e+00 3.76 -3.887880678e+00 -3.887880678e+00 3.78 -3.812432036e+00 -3.812432036e+00 3.80 -3.737800852e+00 -3.737800852e+00 3.82 -3.664011854e+00 -3.664011854e+00 3.84 -3.591087314e+00 -3.591087314e+00 3.86 -3.519047178e+00 -3.519047178e+00 3.88 -3.447909194e+00 -3.447909194e+00 3.90 -3.377689034e+00 -3.377689034e+00 3.92 -3.308400411e+00 -3.308400411e+00 3.94 -3.240055187e+00 -3.240055187e+00 3.96 -3.172663483e+00 -3.172663483e+00 3.98 -3.106233777e+00 -3.106233777e+00 4.00 -3.040773000e+00 -3.040773000e+00 4.02 -2.976286629e+00 -2.976286629e+00 4.04 -2.912778777e+00 -2.912778777e+00 4.06 -2.850252269e+00 -2.850252269e+00 4.08 -2.788708733e+00 -2.788708733e+00 4.10 -2.728148663e+00 -2.728148663e+00 4.12 -2.668571504e+00 -2.668571504e+00 4.14 -2.609975710e+00 -2.609975710e+00 4.16 -2.552358818e+00 -2.552358818e+00 4.18 -2.495717506e+00 -2.495717506e+00 4.20 -2.440047652e+00 -2.440047652e+00 4.22 -2.385344395e+00 -2.385344395e+00 4.24 -2.331602185e+00 -2.331602185e+00 4.26 -2.278814838e+00 -2.278814838e+00 4.28 -2.226975578e+00 -2.226975578e+00 4.30 -2.176077094e+00 -2.176077094e+00 4.32 -2.126111574e+00 -2.126111574e+00 4.34 -2.077070754e+00 -2.077070754e+00 4.36 -2.028945954e+00 -2.028945954e+00 4.38 -1.981728119e+00 -1.981728119e+00 4.40 -1.935407852e+00 -1.935407852e+00 4.42 -1.889975449e+00 -1.889975449e+00 4.44 -1.845420935e+00 -1.845420935e+00 4.46 -1.801734089e+00 -1.801734089e+00 4.48 -1.758904477e+00 -1.758904477e+00 4.50 -1.716921476e+00 -1.716921476e+00 4.52 -1.675774306e+00 -1.675774306e+00 4.54 -1.635452048e+00 -1.635452048e+00 4.56 -1.595943669e+00 -1.595943669e+00 4.58 -1.557238046e+00 -1.557238046e+00 4.60 -1.519323984e+00 -1.519323984e+00 4.62 -1.482190236e+00 -1.482190236e+00 4.64 -1.445825517e+00 -1.445825517e+00 4.66 -1.410218527e+00 -1.410218527e+00 4.68 -1.375357960e+00 -1.375357960e+00 4.70 -1.341232520e+00 -1.341232520e+00 4.72 -1.307830935e+00 -1.307830935e+00 4.74 -1.275141965e+00 -1.275141965e+00 4.76 -1.243154415e+00 -1.243154415e+00 4.78 -1.211857143e+00 -1.211857143e+00 4.80 -1.181239068e+00 -1.181239068e+00 4.82 -1.151289174e+00 -1.151289174e+00 4.84 -1.121996522e+00 -1.121996522e+00 4.86 -1.093350247e+00 -1.093350247e+00 4.88 -1.065339567e+00 -1.065339567e+00 4.90 -1.037953783e+00 -1.037953783e+00 4.92 -1.011182282e+00 -1.011182282e+00 4.94 -9.850145346e-01 -9.850145346e-01 4.96 -9.594401012e-01 -9.594401012e-01 4.98 -9.344486265e-01 -9.344486265e-01 5.00 -9.100298402e-01 -9.100298402e-01 5.02 -8.861735561e-01 -8.861735561e-01 5.04 -8.628696697e-01 -8.628696697e-01 5.06 -8.401081569e-01 -8.401081569e-01 5.08 -8.178790723e-01 -8.178790723e-01 5.10 -7.961725470e-01 -7.961725470e-01 5.12 -7.749496392e-01 -7.749496392e-01 5.14 -7.522753999e-01 -7.522753999e-01 5.16 -7.196091532e-01 -7.196091532e-01 5.18 -6.641641246e-01 -6.641641246e-01 5.20 -6.159133926e-01 -6.159133926e-01 5.22 -5.999783954e-01 -5.999783954e-01 5.24 -5.844022251e-01 -5.844022251e-01 5.26 -5.691779736e-01 -5.691779736e-01 5.28 -5.542988611e-01 -5.542988611e-01 5.30 -5.397582364e-01 -5.397582364e-01 5.32 -5.255495771e-01 -5.255495771e-01 5.34 -5.116664896e-01 -5.116664896e-01 5.36 -4.981027090e-01 -4.981027090e-01 5.38 -4.848520984e-01 -4.848520984e-01 5.40 -4.719086482e-01 -4.719086482e-01 5.42 -4.592664748e-01 -4.592664748e-01 5.44 -4.469198197e-01 -4.469198197e-01 5.46 -4.348630473e-01 -4.348630473e-01 5.48 -4.230906435e-01 -4.230906435e-01 5.50 -4.115972127e-01 -4.115972127e-01 5.52 -4.003774760e-01 -4.003774760e-01 5.54 -3.894262676e-01 -3.894262676e-01 5.56 -3.787385321e-01 -3.787385321e-01 5.58 -3.683093205e-01 -3.683093205e-01 5.60 -3.581337869e-01 -3.581337869e-01 5.62 -3.482071837e-01 -3.482071837e-01 5.64 -3.385248578e-01 -3.385248578e-01 5.66 -3.290822454e-01 -3.290822454e-01 5.68 -3.198748675e-01 -3.198748675e-01 5.70 -3.108983246e-01 -3.108983246e-01 5.72 -3.021482913e-01 -3.021482913e-01 5.74 -2.936205111e-01 -2.936205111e-01 5.76 -2.853107908e-01 -2.853107908e-01 5.78 -2.772149950e-01 -2.772149950e-01 5.80 -2.693290406e-01 -2.693290406e-01 5.82 -2.616488912e-01 -2.616488912e-01 5.84 -2.541705523e-01 -2.541705523e-01 5.86 -2.468900658e-01 -2.468900658e-01 5.88 -2.398035051e-01 -2.398035051e-01 5.90 -2.329069711e-01 -2.329069711e-01 5.92 -2.257369265e-01 -2.257369265e-01 5.94 -2.125451312e-01 -2.125451312e-01 5.96 -1.782447742e-01 -1.782447742e-01 5.98 -1.006458010e-01 -1.006458010e-01 6.00 -1.781381957e-22 -1.786876895e-22