# 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 = NbVZr2 # 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 1.726484293e+02 1.726484293e+02 1.14 1.642835667e+02 1.642835667e+02 1.16 1.562784041e+02 1.562784041e+02 1.18 1.486179919e+02 1.486179919e+02 1.20 1.412880112e+02 1.412880112e+02 1.22 1.342747462e+02 1.342747462e+02 1.24 1.275650577e+02 1.275650577e+02 1.26 1.211463572e+02 1.211463572e+02 1.28 1.150065831e+02 1.150065831e+02 1.30 1.091341774e+02 1.091341774e+02 1.32 1.035180637e+02 1.035180637e+02 1.34 9.814762652e+01 9.814762652e+01 1.36 9.301269095e+01 9.301269095e+01 1.38 8.810350381e+01 8.810350381e+01 1.40 8.341071536e+01 8.341071536e+01 1.42 7.892536202e+01 7.892536202e+01 1.44 7.463884976e+01 7.463884976e+01 1.46 7.054293837e+01 7.054293837e+01 1.48 6.662972631e+01 6.662972631e+01 1.50 6.289163638e+01 6.289163638e+01 1.52 5.932140194e+01 5.932140194e+01 1.54 5.591205379e+01 5.591205379e+01 1.56 5.265690766e+01 5.265690766e+01 1.58 4.954955222e+01 4.954955222e+01 1.60 4.658383764e+01 4.658383764e+01 1.62 4.375386463e+01 4.375386463e+01 1.64 4.105397406e+01 4.105397406e+01 1.66 3.847873690e+01 3.847873690e+01 1.68 3.602294471e+01 3.602294471e+01 1.70 3.368160051e+01 3.368160051e+01 1.72 3.144991002e+01 3.144991002e+01 1.74 2.932327333e+01 2.932327333e+01 1.76 2.729727692e+01 2.729727692e+01 1.78 2.536768598e+01 2.536768598e+01 1.80 2.353043712e+01 2.353043712e+01 1.82 2.178163135e+01 2.178163135e+01 1.84 2.011752739e+01 2.011752739e+01 1.86 1.853453527e+01 1.853453527e+01 1.88 1.702921014e+01 1.702921014e+01 1.90 1.559824642e+01 1.559824642e+01 1.92 1.423847216e+01 1.423847216e+01 1.94 1.294684362e+01 1.294684362e+01 1.96 1.172044016e+01 1.172044016e+01 1.98 1.055645918e+01 1.055645918e+01 2.00 9.452211494e+00 9.452211494e+00 2.02 8.405116674e+00 8.405116674e+00 2.04 7.412698754e+00 7.412698754e+00 2.06 6.472582023e+00 6.472582023e+00 2.08 5.582487019e+00 5.582487019e+00 2.10 4.740226688e+00 4.740226688e+00 2.12 3.943702697e+00 3.943702697e+00 2.14 3.190901896e+00 3.190901896e+00 2.16 2.479892933e+00 2.479892933e+00 2.18 1.808822994e+00 1.808822994e+00 2.20 1.175914688e+00 1.175914688e+00 2.22 5.794630486e-01 5.794630486e-01 2.24 1.783266581e-02 1.783266581e-02 2.26 -5.105450766e-01 -5.105450766e-01 2.28 -1.007174644e+00 -1.007174644e+00 2.30 -1.473498891e+00 -1.473498891e+00 2.32 -1.910901502e+00 -1.910901502e+00 2.34 -2.320709329e+00 -2.320709329e+00 2.36 -2.704194640e+00 -2.704194640e+00 2.38 -3.062577280e+00 -3.062577280e+00 2.40 -3.397026735e+00 -3.397026735e+00 2.42 -3.708664131e+00 -3.708664131e+00 2.44 -3.998564137e+00 -3.998564137e+00 2.46 -4.267756806e+00 -4.267756806e+00 2.48 -4.517229336e+00 -4.517229336e+00 2.50 -4.747927761e+00 -4.747927761e+00 2.52 -4.960758581e+00 -4.960758581e+00 2.54 -5.156590323e+00 -5.156590323e+00 2.56 -5.336255043e+00 -5.336255043e+00 2.58 -5.500549767e+00 -5.500549767e+00 2.60 -5.650237882e+00 -5.650237882e+00 2.62 -5.786050458e+00 -5.786050458e+00 2.64 -5.908687540e+00 -5.908687540e+00 2.66 -6.018819367e+00 -6.018819367e+00 2.68 -6.117087561e+00 -6.117087561e+00 2.70 -6.204106261e+00 -6.204106261e+00 2.72 -6.280463210e+00 -6.280463210e+00 2.74 -6.346720813e+00 -6.346720813e+00 2.76 -6.403417137e+00 -6.403417137e+00 2.78 -6.451066885e+00 -6.451066885e+00 2.80 -6.490162326e+00 -6.490162326e+00 2.82 -6.521174191e+00 -6.521174191e+00 2.84 -6.544552533e+00 -6.544552533e+00 2.86 -6.560727554e+00 -6.560727554e+00 2.88 -6.570110402e+00 -6.570110402e+00 2.90 -6.573093933e+00 -6.573093933e+00 2.92 -6.570053448e+00 -6.570053448e+00 2.94 -6.561347398e+00 -6.561347398e+00 2.96 -6.547318065e+00 -6.547318065e+00 2.98 -6.528292209e+00 -6.528292209e+00 3.00 -6.504581703e+00 -6.504581703e+00 3.02 -6.476484132e+00 -6.476484132e+00 3.04 -6.444283371e+00 -6.444283371e+00 3.06 -6.408250147e+00 -6.408250147e+00 3.08 -6.368642570e+00 -6.368642570e+00 3.10 -6.325706650e+00 -6.325706650e+00 3.12 -6.279676791e+00 -6.279676791e+00 3.14 -6.230776269e+00 -6.230776269e+00 3.16 -6.179217684e+00 -6.179217684e+00 3.18 -6.125203405e+00 -6.125203405e+00 3.20 -6.068925988e+00 -6.068925988e+00 3.22 -6.010568584e+00 -6.010568584e+00 3.24 -5.950305328e+00 -5.950305328e+00 3.26 -5.888301714e+00 -5.888301714e+00 3.28 -5.824714955e+00 -5.824714955e+00 3.30 -5.759694327e+00 -5.759694327e+00 3.32 -5.693381507e+00 -5.693381507e+00 3.34 -5.625910884e+00 -5.625910884e+00 3.36 -5.557409874e+00 -5.557409874e+00 3.38 -5.487999209e+00 -5.487999209e+00 3.40 -5.417793223e+00 -5.417793223e+00 3.42 -5.346900122e+00 -5.346900122e+00 3.44 -5.275422247e+00 -5.275422247e+00 3.46 -5.203456324e+00 -5.203456324e+00 3.48 -5.131093705e+00 -5.131093705e+00 3.50 -5.058420598e+00 -5.058420598e+00 3.52 -4.985518291e+00 -4.985518291e+00 3.54 -4.912463362e+00 -4.912463362e+00 3.56 -4.839327890e+00 -4.839327890e+00 3.58 -4.766179643e+00 -4.766179643e+00 3.60 -4.693082272e+00 -4.693082272e+00 3.62 -4.620089335e+00 -4.620089335e+00 3.64 -4.546001662e+00 -4.546001662e+00 3.66 -4.465280090e+00 -4.465280090e+00 3.68 -4.386725233e+00 -4.386725233e+00 3.70 -4.315431223e+00 -4.315431223e+00 3.72 -4.244461040e+00 -4.244461040e+00 3.74 -4.173855484e+00 -4.173855484e+00 3.76 -4.103652443e+00 -4.103652443e+00 3.78 -4.033887031e+00 -4.033887031e+00 3.80 -3.964591705e+00 -3.964591705e+00 3.82 -3.895796392e+00 -3.895796392e+00 3.84 -3.827528598e+00 -3.827528598e+00 3.86 -3.759813518e+00 -3.759813518e+00 3.88 -3.692674146e+00 -3.692674146e+00 3.90 -3.626131371e+00 -3.626131371e+00 3.92 -3.560204074e+00 -3.560204074e+00 3.94 -3.494909221e+00 -3.494909221e+00 3.96 -3.430261952e+00 -3.430261952e+00 3.98 -3.366275663e+00 -3.366275663e+00 4.00 -3.302962087e+00 -3.302962087e+00 4.02 -3.240331374e+00 -3.240331374e+00 4.04 -3.178392159e+00 -3.178392159e+00 4.06 -3.117151639e+00 -3.117151639e+00 4.08 -3.056615633e+00 -3.056615633e+00 4.10 -2.996788653e+00 -2.996788653e+00 4.12 -2.937673959e+00 -2.937673959e+00 4.14 -2.879273623e+00 -2.879273623e+00 4.16 -2.821588580e+00 -2.821588580e+00 4.18 -2.764618686e+00 -2.764618686e+00 4.20 -2.708362766e+00 -2.708362766e+00 4.22 -2.652818665e+00 -2.652818665e+00 4.24 -2.597983295e+00 -2.597983295e+00 4.26 -2.543852679e+00 -2.543852679e+00 4.28 -2.490421996e+00 -2.490421996e+00 4.30 -2.437685626e+00 -2.437685626e+00 4.32 -2.385637187e+00 -2.385637187e+00 4.34 -2.334269580e+00 -2.334269580e+00 4.36 -2.283575028e+00 -2.283575028e+00 4.38 -2.233545114e+00 -2.233545114e+00 4.40 -2.184170826e+00 -2.184170826e+00 4.42 -2.135442592e+00 -2.135442592e+00 4.44 -2.087350330e+00 -2.087350330e+00 4.46 -2.039883482e+00 -2.039883482e+00 4.48 -1.993031070e+00 -1.993031070e+00 4.50 -1.946781737e+00 -1.946781737e+00 4.52 -1.901123800e+00 -1.901123800e+00 4.54 -1.856045311e+00 -1.856045311e+00 4.56 -1.811534111e+00 -1.811534111e+00 4.58 -1.767577902e+00 -1.767577902e+00 4.60 -1.724164319e+00 -1.724164319e+00 4.62 -1.681281011e+00 -1.681281011e+00 4.64 -1.638915729e+00 -1.638915729e+00 4.66 -1.597056429e+00 -1.597056429e+00 4.68 -1.555691378e+00 -1.555691378e+00 4.70 -1.514809280e+00 -1.514809280e+00 4.72 -1.474399403e+00 -1.474399403e+00 4.74 -1.434451734e+00 -1.434451734e+00 4.76 -1.394957131e+00 -1.394957131e+00 4.78 -1.355907500e+00 -1.355907500e+00 4.80 -1.317295978e+00 -1.317295978e+00 4.82 -1.279117131e+00 -1.279117131e+00 4.84 -1.241367159e+00 -1.241367159e+00 4.86 -1.204044112e+00 -1.204044112e+00 4.88 -1.167148102e+00 -1.167148102e+00 4.90 -1.130681520e+00 -1.130681520e+00 4.92 -1.094649241e+00 -1.094649241e+00 4.94 -1.059058816e+00 -1.059058816e+00 4.96 -1.023920636e+00 -1.023920636e+00 4.98 -9.892480669e-01 -9.892480669e-01 5.00 -9.550575338e-01 -9.550575338e-01 5.02 -9.213685503e-01 -9.213685503e-01 5.04 -8.882036785e-01 -8.882036785e-01 5.06 -8.555884091e-01 -8.555884091e-01 5.08 -8.235509485e-01 -8.235509485e-01 5.10 -7.921219095e-01 -7.921219095e-01 5.12 -7.611660157e-01 -7.611660157e-01 5.14 -7.195306613e-01 -7.195306613e-01 5.16 -6.276876695e-01 -6.276876695e-01 5.18 -5.880353008e-01 -5.880353008e-01 5.20 -5.970167096e-01 -5.970167096e-01 5.22 -5.832810030e-01 -5.832810030e-01 5.24 -5.698264451e-01 -5.698264451e-01 5.26 -5.566483918e-01 -5.566483918e-01 5.28 -5.437422343e-01 -5.437422343e-01 5.30 -5.311034009e-01 -5.311034009e-01 5.32 -5.187273588e-01 -5.187273588e-01 5.34 -5.066096149e-01 -5.066096149e-01 5.36 -4.947457174e-01 -4.947457174e-01 5.38 -4.831312573e-01 -4.831312573e-01 5.40 -4.717618688e-01 -4.717618688e-01 5.42 -4.606332309e-01 -4.606332309e-01 5.44 -4.497410680e-01 -4.497410680e-01 5.46 -4.390811509e-01 -4.390811509e-01 5.48 -4.286492975e-01 -4.286492975e-01 5.50 -4.184413734e-01 -4.184413734e-01 5.52 -4.084532928e-01 -4.084532928e-01 5.54 -3.986810187e-01 -3.986810187e-01 5.56 -3.891205634e-01 -3.891205634e-01 5.58 -3.797679895e-01 -3.797679895e-01 5.60 -3.706194094e-01 -3.706194094e-01 5.62 -3.616709862e-01 -3.616709862e-01 5.64 -3.529189338e-01 -3.529189338e-01 5.66 -3.443595169e-01 -3.443595169e-01 5.68 -3.359890515e-01 -3.359890515e-01 5.70 -3.278039048e-01 -3.278039048e-01 5.72 -3.198004951e-01 -3.198004951e-01 5.74 -3.119752923e-01 -3.119752923e-01 5.76 -3.043248173e-01 -3.043248173e-01 5.78 -2.968456424e-01 -2.968456424e-01 5.80 -2.895343909e-01 -2.895343909e-01 5.82 -2.823877371e-01 -2.823877371e-01 5.84 -2.754024063e-01 -2.754024063e-01 5.86 -2.685751741e-01 -2.685751741e-01 5.88 -2.619028670e-01 -2.619028670e-01 5.90 -2.553823612e-01 -2.553823612e-01 5.92 -2.488259982e-01 -2.488259982e-01 5.94 -2.398044813e-01 -2.398044813e-01 5.96 -2.184019877e-01 -2.184019877e-01 5.98 -1.476581948e-01 -1.476581948e-01 6.00 -3.987450438e-22 -4.000802206e-22