# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2025--Sharifi-H-Wick-C-D--Fe-Ti-Al # implementation = 2025--Sharifi-H--Fe-Ti-Al--LAMMPS--ipr1 # composition = AlFeTi2 # 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 2025-07-01 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 3.349732411e+02 3.349732411e+02 1.00 3.285490305e+02 3.285490305e+02 1.02 3.210776570e+02 3.210776570e+02 1.04 3.124109449e+02 3.124109449e+02 1.06 3.025565614e+02 3.025565614e+02 1.08 2.916213955e+02 2.916213955e+02 1.10 2.797704053e+02 2.797704053e+02 1.12 2.671972601e+02 2.671972601e+02 1.14 2.541039107e+02 2.541039107e+02 1.16 2.406868636e+02 2.406868636e+02 1.18 2.271284217e+02 2.271284217e+02 1.20 2.135915598e+02 2.135915598e+02 1.22 2.002174120e+02 2.002174120e+02 1.24 1.871245884e+02 1.871245884e+02 1.26 1.744097312e+02 1.744097312e+02 1.28 1.621488675e+02 1.621488675e+02 1.30 1.503992713e+02 1.503992713e+02 1.32 1.392015607e+02 1.392015607e+02 1.34 1.285818675e+02 1.285818675e+02 1.36 1.185539715e+02 1.185539715e+02 1.38 1.091213242e+02 1.091213242e+02 1.40 1.002789143e+02 1.002789143e+02 1.42 9.201495092e+01 9.201495092e+01 1.44 8.431235358e+01 8.431235358e+01 1.46 7.715004870e+01 7.715004870e+01 1.48 7.050408279e+01 7.050408279e+01 1.50 6.434856395e+01 6.434856395e+01 1.52 5.865644569e+01 5.865644569e+01 1.54 5.340016915e+01 5.340016915e+01 1.56 4.855218058e+01 4.855218058e+01 1.58 4.408534043e+01 4.408534043e+01 1.60 3.997323898e+01 3.997323898e+01 1.62 3.619043277e+01 3.619043277e+01 1.64 3.271261461e+01 3.271261461e+01 1.66 2.951672820e+01 2.951672820e+01 1.68 2.658103784e+01 2.658103784e+01 1.70 2.388516157e+01 2.388516157e+01 1.72 2.141007540e+01 2.141007540e+01 1.74 1.913809511e+01 1.913809511e+01 1.76 1.705284168e+01 1.705284168e+01 1.78 1.513926397e+01 1.513926397e+01 1.80 1.338359621e+01 1.338359621e+01 1.82 1.177315551e+01 1.177315551e+01 1.84 1.029624807e+01 1.029624807e+01 1.86 8.942092882e+00 8.942092882e+00 1.88 7.700757206e+00 7.700757206e+00 1.90 6.563096356e+00 6.563096356e+00 1.92 5.520697214e+00 5.520697214e+00 1.94 4.565825208e+00 4.565825208e+00 1.96 3.691374703e+00 3.691374703e+00 1.98 2.890822461e+00 2.890822461e+00 2.00 2.158184093e+00 2.158184093e+00 2.02 1.487971274e+00 1.487971274e+00 2.04 8.751475515e-01 8.751475515e-01 2.06 3.150960605e-01 3.150960605e-01 2.08 -1.964158149e-01 -1.964158149e-01 2.10 -6.632433212e-01 -6.632433212e-01 2.12 -1.088917560e+00 -1.088917560e+00 2.14 -1.476689429e+00 -1.476689429e+00 2.16 -1.829552093e+00 -1.829552093e+00 2.18 -2.150261497e+00 -2.150261497e+00 2.20 -2.441355262e+00 -2.441355262e+00 2.22 -2.705170072e+00 -2.705170072e+00 2.24 -2.943857650e+00 -2.943857650e+00 2.26 -3.159399491e+00 -3.159399491e+00 2.28 -3.353620399e+00 -3.353620399e+00 2.30 -3.528200951e+00 -3.528200951e+00 2.32 -3.684692999e+00 -3.684692999e+00 2.34 -3.824548927e+00 -3.824548927e+00 2.36 -3.949112476e+00 -3.949112476e+00 2.38 -4.059618278e+00 -4.059618278e+00 2.40 -4.157200708e+00 -4.157200708e+00 2.42 -4.242902048e+00 -4.242902048e+00 2.44 -4.317679981e+00 -4.317679981e+00 2.46 -4.382414486e+00 -4.382414486e+00 2.48 -4.437914171e+00 -4.437914171e+00 2.50 -4.484922100e+00 -4.484922100e+00 2.52 -4.524121136e+00 -4.524121136e+00 2.54 -4.556140327e+00 -4.556140327e+00 2.56 -4.581582290e+00 -4.581582290e+00 2.58 -4.601018565e+00 -4.601018565e+00 2.60 -4.614970956e+00 -4.614970956e+00 2.62 -4.623915177e+00 -4.623915177e+00 2.64 -4.628284877e+00 -4.628284877e+00 2.66 -4.628475332e+00 -4.628475332e+00 2.68 -4.624846828e+00 -4.624846828e+00 2.70 -4.617722035e+00 -4.617722035e+00 2.72 -4.607379888e+00 -4.607379888e+00 2.74 -4.594073271e+00 -4.594073271e+00 2.76 -4.578034111e+00 -4.578034111e+00 2.78 -4.559475260e+00 -4.559475260e+00 2.80 -4.538592213e+00 -4.538592213e+00 2.82 -4.515564655e+00 -4.515564655e+00 2.84 -4.490557858e+00 -4.490557858e+00 2.86 -4.463723942e+00 -4.463723942e+00 2.88 -4.435203017e+00 -4.435203017e+00 2.90 -4.405124212e+00 -4.405124212e+00 2.92 -4.373606622e+00 -4.373606622e+00 2.94 -4.340760174e+00 -4.340760174e+00 2.96 -4.306686417e+00 -4.306686417e+00 2.98 -4.271479261e+00 -4.271479261e+00 3.00 -4.235225645e+00 -4.235225645e+00 3.02 -4.198006159e+00 -4.198006159e+00 3.04 -4.159895608e+00 -4.159895608e+00 3.06 -4.120963522e+00 -4.120963522e+00 3.08 -4.081274626e+00 -4.081274626e+00 3.10 -4.040889263e+00 -4.040889263e+00 3.12 -3.999863767e+00 -3.999863767e+00 3.14 -3.958250819e+00 -3.958250819e+00 3.16 -3.916099753e+00 -3.916099753e+00 3.18 -3.873456841e+00 -3.873456841e+00 3.20 -3.830365556e+00 -3.830365556e+00 3.22 -3.786866803e+00 -3.786866803e+00 3.24 -3.742999136e+00 -3.742999136e+00 3.26 -3.698798955e+00 -3.698798955e+00 3.28 -3.654300687e+00 -3.654300687e+00 3.30 -3.609536960e+00 -3.609536960e+00 3.32 -3.564538762e+00 -3.564538762e+00 3.34 -3.519335601e+00 -3.519335601e+00 3.36 -3.473955666e+00 -3.473955666e+00 3.38 -3.428425995e+00 -3.428425995e+00 3.40 -3.382772649e+00 -3.382772649e+00 3.42 -3.337020910e+00 -3.337020910e+00 3.44 -3.291195486e+00 -3.291195486e+00 3.46 -3.245320755e+00 -3.245320755e+00 3.48 -3.199421008e+00 -3.199421008e+00 3.50 -3.153520734e+00 -3.153520734e+00 3.52 -3.107644910e+00 -3.107644910e+00 3.54 -3.061819311e+00 -3.061819311e+00 3.56 -3.016070819e+00 -3.016070819e+00 3.58 -2.970427736e+00 -2.970427736e+00 3.60 -2.924920075e+00 -2.924920075e+00 3.62 -2.879579818e+00 -2.879579818e+00 3.64 -2.834441127e+00 -2.834441127e+00 3.66 -2.789540472e+00 -2.789540472e+00 3.68 -2.744916659e+00 -2.744916659e+00 3.70 -2.700610727e+00 -2.700610727e+00 3.72 -2.656665688e+00 -2.656665688e+00 3.74 -2.613126090e+00 -2.613126090e+00 3.76 -2.570037379e+00 -2.570037379e+00 3.78 -2.527445078e+00 -2.527445078e+00 3.80 -2.485393782e+00 -2.485393782e+00 3.82 -2.443926018e+00 -2.443926018e+00 3.84 -2.403081028e+00 -2.403081028e+00 3.86 -2.362893553e+00 -2.362893553e+00 3.88 -2.323392710e+00 -2.323392710e+00 3.90 -2.284601059e+00 -2.284601059e+00 3.92 -2.246533946e+00 -2.246533946e+00 3.94 -2.209199198e+00 -2.209199198e+00 3.96 -2.172597206e+00 -2.172597206e+00 3.98 -2.136721399e+00 -2.136721399e+00 4.00 -2.101559080e+00 -2.101559080e+00 4.02 -2.067092549e+00 -2.067092549e+00 4.04 -2.033300430e+00 -2.033300430e+00 4.06 -2.000159077e+00 -2.000159077e+00 4.08 -1.967643964e+00 -1.967643964e+00 4.10 -1.935730937e+00 -1.935730937e+00 4.12 -1.904397269e+00 -1.904397269e+00 4.14 -1.873622429e+00 -1.873622429e+00 4.16 -1.843388577e+00 -1.843388577e+00 4.18 -1.813680750e+00 -1.813680750e+00 4.20 -1.784486788e+00 -1.784486788e+00 4.22 -1.755797042e+00 -1.755797042e+00 4.24 -1.727603918e+00 -1.727603918e+00 4.26 -1.699334769e+00 -1.699334769e+00 4.28 -1.659181306e+00 -1.659181306e+00 4.30 -1.571457025e+00 -1.571457025e+00 4.32 -1.412708126e+00 -1.412708126e+00 4.34 -1.343887266e+00 -1.343887266e+00 4.36 -1.319038483e+00 -1.319038483e+00 4.38 -1.294525380e+00 -1.294525380e+00 4.40 -1.270346379e+00 -1.270346379e+00 4.42 -1.246499876e+00 -1.246499876e+00 4.44 -1.222984189e+00 -1.222984189e+00 4.46 -1.199797543e+00 -1.199797543e+00 4.48 -1.176938052e+00 -1.176938052e+00 4.50 -1.154403723e+00 -1.154403723e+00 4.52 -1.132192451e+00 -1.132192451e+00 4.54 -1.110302028e+00 -1.110302028e+00 4.56 -1.088730146e+00 -1.088730146e+00 4.58 -1.067474397e+00 -1.067474397e+00 4.60 -1.046532282e+00 -1.046532282e+00 4.62 -1.025901213e+00 -1.025901213e+00 4.64 -1.005578516e+00 -1.005578516e+00 4.66 -9.855614398e-01 -9.855614398e-01 4.68 -9.658471526e-01 -9.658471526e-01 4.70 -9.464327511e-01 -9.464327511e-01 4.72 -9.273152622e-01 -9.273152622e-01 4.74 -9.084916463e-01 -9.084916463e-01 4.76 -8.899588013e-01 -8.899588013e-01 4.78 -8.717135655e-01 -8.717135655e-01 4.80 -8.537527206e-01 -8.537527206e-01 4.82 -8.360729951e-01 -8.360729951e-01 4.84 -8.186710670e-01 -8.186710670e-01 4.86 -8.015435668e-01 -8.015435668e-01 4.88 -7.846870799e-01 -7.846870799e-01 4.90 -7.680981497e-01 -7.680981497e-01 4.92 -7.507435102e-01 -7.507435102e-01 4.94 -7.193697877e-01 -7.193697877e-01 4.96 -6.329611103e-01 -6.329611103e-01 4.98 -3.959510044e-01 -3.959510044e-01 5.00 -6.646949509e-22 -6.644169694e-22 5.02 0.000000000e+00 0.000000000e+00 5.04 0.000000000e+00 0.000000000e+00 5.06 0.000000000e+00 0.000000000e+00 5.08 0.000000000e+00 0.000000000e+00 5.10 0.000000000e+00 0.000000000e+00 5.12 0.000000000e+00 0.000000000e+00 5.14 0.000000000e+00 0.000000000e+00 5.16 0.000000000e+00 0.000000000e+00 5.18 0.000000000e+00 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