# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2021--Plummer-G-Rathod-H-Srivastava-A-et-al--Ti-Al-C # implementation = 2021--Plummer-G--Ti-Al-C--LAMMPS--ipr1 # composition = AlCTi2 # 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 2022-05-24 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 9.822407774e+02 9.822407774e+02 0.88 9.045688409e+02 9.045688409e+02 0.90 8.307445854e+02 8.307445854e+02 0.92 7.625440191e+02 7.625440191e+02 0.94 7.015129541e+02 7.015129541e+02 0.96 6.477113588e+02 6.477113588e+02 0.98 6.018612580e+02 6.018612580e+02 1.00 5.605326599e+02 5.605326599e+02 1.02 5.222310265e+02 5.222310265e+02 1.04 4.847957076e+02 4.847957076e+02 1.06 4.485878085e+02 4.485878085e+02 1.08 4.142608423e+02 4.142608423e+02 1.10 3.820926037e+02 3.820926037e+02 1.12 3.526546920e+02 3.526546920e+02 1.14 3.264069341e+02 3.264069341e+02 1.16 3.043596793e+02 3.043596793e+02 1.18 2.852166879e+02 2.852166879e+02 1.20 2.669315813e+02 2.669315813e+02 1.22 2.494035032e+02 2.494035032e+02 1.24 2.324358159e+02 2.324358159e+02 1.26 2.155890299e+02 2.155890299e+02 1.28 1.977981292e+02 1.977981292e+02 1.30 1.764549939e+02 1.764549939e+02 1.32 1.575998924e+02 1.575998924e+02 1.34 1.467815740e+02 1.467815740e+02 1.36 1.353686809e+02 1.353686809e+02 1.38 1.235541133e+02 1.235541133e+02 1.40 1.115781827e+02 1.115781827e+02 1.42 9.971446379e+01 9.971446379e+01 1.44 8.818350465e+01 8.818350465e+01 1.46 7.711164764e+01 7.711164764e+01 1.48 6.667875133e+01 6.667875133e+01 1.50 5.741986309e+01 5.741986309e+01 1.52 5.075471791e+01 5.075471791e+01 1.54 4.688230032e+01 4.688230032e+01 1.56 4.333200410e+01 4.333200410e+01 1.58 4.000292015e+01 4.000292015e+01 1.60 3.688646596e+01 3.688646596e+01 1.62 3.397369699e+01 3.397369699e+01 1.64 3.125523981e+01 3.125523981e+01 1.66 2.870993030e+01 2.870993030e+01 1.68 2.632104102e+01 2.632104102e+01 1.70 2.405605716e+01 2.405605716e+01 1.72 2.189893498e+01 2.189893498e+01 1.74 1.985163479e+01 1.985163479e+01 1.76 1.791432769e+01 1.791432769e+01 1.78 1.608299815e+01 1.608299815e+01 1.80 1.435676921e+01 1.435676921e+01 1.82 1.273508139e+01 1.273508139e+01 1.84 1.121726553e+01 1.121726553e+01 1.86 9.802756124e+00 9.802756124e+00 1.88 8.491179680e+00 8.491179680e+00 1.90 7.282257193e+00 7.282257193e+00 1.92 6.175496533e+00 6.175496533e+00 1.94 5.169710946e+00 5.169710946e+00 1.96 4.256799060e+00 4.256799060e+00 1.98 3.417943885e+00 3.417943885e+00 2.00 2.645707569e+00 2.645707569e+00 2.02 1.917900467e+00 1.917900467e+00 2.04 1.228082238e+00 1.228082238e+00 2.06 5.782597543e-01 5.782597543e-01 2.08 -2.937791007e-02 -2.937791007e-02 2.10 -5.931433085e-01 -5.931433085e-01 2.12 -1.112408437e+00 -1.112408437e+00 2.14 -1.589857382e+00 -1.589857382e+00 2.16 -2.025856135e+00 -2.025856135e+00 2.18 -2.420923872e+00 -2.420923872e+00 2.20 -2.776443381e+00 -2.776443381e+00 2.22 -3.094619236e+00 -3.094619236e+00 2.24 -3.378366901e+00 -3.378366901e+00 2.26 -3.631113407e+00 -3.631113407e+00 2.28 -3.856494252e+00 -3.856494252e+00 2.30 -4.057952119e+00 -4.057952119e+00 2.32 -4.238290433e+00 -4.238290433e+00 2.34 -4.399305340e+00 -4.399305340e+00 2.36 -4.541673457e+00 -4.541673457e+00 2.38 -4.665216629e+00 -4.665216629e+00 2.40 -4.770046613e+00 -4.770046613e+00 2.42 -4.858159743e+00 -4.858159743e+00 2.44 -4.928969468e+00 -4.928969468e+00 2.46 -4.982181652e+00 -4.982181652e+00 2.48 -5.018348250e+00 -5.018348250e+00 2.50 -5.043816692e+00 -5.043816692e+00 2.52 -5.061368486e+00 -5.061368486e+00 2.54 -5.071541932e+00 -5.071541932e+00 2.56 -5.069449610e+00 -5.069449610e+00 2.58 -5.044704726e+00 -5.044704726e+00 2.60 -4.996976775e+00 -4.996976775e+00 2.62 -4.926461334e+00 -4.926461334e+00 2.64 -4.833763271e+00 -4.833763271e+00 2.66 -4.720039180e+00 -4.720039180e+00 2.68 -4.587114263e+00 -4.587114263e+00 2.70 -4.437558894e+00 -4.437558894e+00 2.72 -4.274712149e+00 -4.274712149e+00 2.74 -4.102642507e+00 -4.102642507e+00 2.76 -3.926039869e+00 -3.926039869e+00 2.78 -3.750038290e+00 -3.750038290e+00 2.80 -3.579975341e+00 -3.579975341e+00 2.82 -3.421101744e+00 -3.421101744e+00 2.84 -3.278254896e+00 -3.278254896e+00 2.86 -3.152904998e+00 -3.152904998e+00 2.88 -3.046050759e+00 -3.046050759e+00 2.90 -2.959719858e+00 -2.959719858e+00 2.92 -2.894708652e+00 -2.894708652e+00 2.94 -2.836347760e+00 -2.836347760e+00 2.96 -2.773472154e+00 -2.773472154e+00 2.98 -2.706576750e+00 -2.706576750e+00 3.00 -2.636204731e+00 -2.636204731e+00 3.02 -2.562945117e+00 -2.562945117e+00 3.04 -2.487428688e+00 -2.487428688e+00 3.06 -2.410322155e+00 -2.410322155e+00 3.08 -2.332320518e+00 -2.332320518e+00 3.10 -2.254137621e+00 -2.254137621e+00 3.12 -2.176495021e+00 -2.176495021e+00 3.14 -2.100109334e+00 -2.100109334e+00 3.16 -2.025678367e+00 -2.025678367e+00 3.18 -1.953866426e+00 -1.953866426e+00 3.20 -1.885289294e+00 -1.885289294e+00 3.22 -1.819164512e+00 -1.819164512e+00 3.24 -1.750547738e+00 -1.750547738e+00 3.26 -1.679452221e+00 -1.679452221e+00 3.28 -1.606494274e+00 -1.606494274e+00 3.30 -1.532288996e+00 -1.532288996e+00 3.32 -1.457442829e+00 -1.457442829e+00 3.34 -1.382545940e+00 -1.382545940e+00 3.36 -1.308164634e+00 -1.308164634e+00 3.38 -1.233225847e+00 -1.233225847e+00 3.40 -1.155296581e+00 -1.155296581e+00 3.42 -1.074981794e+00 -1.074981794e+00 3.44 -9.929785262e-01 -9.929785262e-01 3.46 -9.100009910e-01 -9.100009910e-01 3.48 -8.267766813e-01 -8.267766813e-01 3.50 -7.440418115e-01 -7.440418115e-01 3.52 -6.625359672e-01 -6.625359672e-01 3.54 -5.829958388e-01 -5.829958388e-01 3.56 -5.061479251e-01 -5.061479251e-01 3.58 -4.327001229e-01 -4.327001229e-01 3.60 -3.633321591e-01 -3.633321591e-01 3.62 -2.986848996e-01 -2.986848996e-01 3.64 -2.393486679e-01 -2.393486679e-01 3.66 -1.858508316e-01 -1.858508316e-01 3.68 -1.386430713e-01 -1.386430713e-01 3.70 -9.808889967e-02 -9.808889967e-02 3.72 -6.445214974e-02 -6.445214974e-02 3.74 -3.788725412e-02 -3.788725412e-02 3.76 -1.843217429e-02 -1.843217429e-02 3.78 -6.004775332e-03 -6.004775332e-03 3.80 -4.032680532e-04 -4.032680532e-04 3.82 0.000000000e+00 0.000000000e+00 3.84 0.000000000e+00 0.000000000e+00 3.86 0.000000000e+00 0.000000000e+00 3.88 0.000000000e+00 0.000000000e+00 3.90 0.000000000e+00 0.000000000e+00 3.92 0.000000000e+00 0.000000000e+00 3.94 0.000000000e+00 0.000000000e+00 3.96 0.000000000e+00 0.000000000e+00 3.98 0.000000000e+00 0.000000000e+00 4.00 0.000000000e+00 0.000000000e+00 4.02 0.000000000e+00 0.000000000e+00 4.04 0.000000000e+00 0.000000000e+00 4.06 0.000000000e+00 0.000000000e+00 4.08 0.000000000e+00 0.000000000e+00 4.10 0.000000000e+00 0.000000000e+00 4.12 0.000000000e+00 0.000000000e+00 4.14 0.000000000e+00 0.000000000e+00 4.16 0.000000000e+00 0.000000000e+00 4.18 0.000000000e+00 0.000000000e+00 4.20 0.000000000e+00 0.000000000e+00 4.22 0.000000000e+00 0.000000000e+00 4.24 0.000000000e+00 0.000000000e+00 4.26 0.000000000e+00 0.000000000e+00 4.28 0.000000000e+00 0.000000000e+00 4.30 0.000000000e+00 0.000000000e+00 4.32 0.000000000e+00 0.000000000e+00 4.34 0.000000000e+00 0.000000000e+00 4.36 0.000000000e+00 0.000000000e+00 4.38 0.000000000e+00 0.000000000e+00 4.40 0.000000000e+00 0.000000000e+00 4.42 0.000000000e+00 0.000000000e+00 4.44 0.000000000e+00 0.000000000e+00 4.46 0.000000000e+00 0.000000000e+00 4.48 0.000000000e+00 0.000000000e+00 4.50 0.000000000e+00 0.000000000e+00 4.52 0.000000000e+00 0.000000000e+00 4.54 0.000000000e+00 0.000000000e+00 4.56 0.000000000e+00 0.000000000e+00 4.58 0.000000000e+00 0.000000000e+00 4.60 0.000000000e+00 0.000000000e+00 4.62 0.000000000e+00 0.000000000e+00 4.64 0.000000000e+00 0.000000000e+00 4.66 0.000000000e+00 0.000000000e+00 4.68 0.000000000e+00 0.000000000e+00 4.70 0.000000000e+00 0.000000000e+00 4.72 0.000000000e+00 0.000000000e+00 4.74 0.000000000e+00 0.000000000e+00 4.76 0.000000000e+00 0.000000000e+00 4.78 0.000000000e+00 0.000000000e+00 4.80 0.000000000e+00 0.000000000e+00 4.82 0.000000000e+00 0.000000000e+00 4.84 0.000000000e+00 0.000000000e+00 4.86 0.000000000e+00 0.000000000e+00 4.88 0.000000000e+00 0.000000000e+00 4.90 0.000000000e+00 0.000000000e+00 4.92 0.000000000e+00 0.000000000e+00 4.94 0.000000000e+00 0.000000000e+00 4.96 0.000000000e+00 0.000000000e+00 4.98 0.000000000e+00 0.000000000e+00 5.00 0.000000000e+00 0.000000000e+00 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 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