# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2023--Liang-A-Goodelman-D-C-Hodge-A-M-et-al--Fe-Ni-Cr-Co-Ti # implementation = 2023--Liang-A--Fe-Ni-Cr-Co-Ti--LAMMPS--ipr1 # composition = CoNiTi2 # 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 3.922552468e+01 3.922552468e+01 1.04 3.358559701e+01 3.358559701e+01 1.06 2.828870856e+01 2.828870856e+01 1.08 2.334124697e+01 2.334124697e+01 1.10 1.875723967e+01 1.875723967e+01 1.12 1.473397842e+01 1.473397842e+01 1.14 1.174970788e+01 1.174970788e+01 1.16 9.949485359e+00 9.949485359e+00 1.18 8.984354102e+00 8.984354102e+00 1.20 8.510587915e+00 8.510587915e+00 1.22 8.094500689e+00 8.094500689e+00 1.24 7.357847979e+00 7.357847979e+00 1.26 6.410078740e+00 6.410078740e+00 1.28 5.740734266e+00 5.740734266e+00 1.30 5.398365947e+00 5.398365947e+00 1.32 4.955683006e+00 4.955683006e+00 1.34 4.093595924e+00 4.093595924e+00 1.36 2.836977048e+00 2.836977048e+00 1.38 1.333924566e+00 1.333924566e+00 1.40 -3.307985758e-01 -3.307985758e-01 1.42 -2.180453646e+00 -2.180453646e+00 1.44 -4.303686923e+00 -4.303686923e+00 1.46 -6.702674188e+00 -6.702674188e+00 1.48 -9.230360546e+00 -9.230360546e+00 1.50 -1.166886991e+01 -1.166886991e+01 1.52 -1.386438780e+01 -1.386438780e+01 1.54 -1.577103260e+01 -1.577103260e+01 1.56 -1.739500160e+01 -1.739500160e+01 1.58 -1.875941874e+01 -1.875941874e+01 1.60 -1.992943111e+01 -1.992943111e+01 1.62 -2.094472383e+01 -2.094472383e+01 1.64 -2.171617131e+01 -2.171617131e+01 1.66 -2.206485249e+01 -2.206485249e+01 1.68 -2.185499920e+01 -2.185499920e+01 1.70 -2.109870721e+01 -2.109870721e+01 1.72 -1.988882085e+01 -1.988882085e+01 1.74 -1.831928583e+01 -1.831928583e+01 1.76 -1.650953336e+01 -1.650953336e+01 1.78 -1.459773359e+01 -1.459773359e+01 1.80 -1.272334931e+01 -1.272334931e+01 1.82 -1.101018517e+01 -1.101018517e+01 1.84 -9.531109273e+00 -9.531109273e+00 1.86 -8.284371406e+00 -8.284371406e+00 1.88 -7.206630911e+00 -7.206630911e+00 1.90 -6.220252339e+00 -6.220252339e+00 1.92 -5.268318157e+00 -5.268318157e+00 1.94 -4.333639146e+00 -4.333639146e+00 1.96 -3.430664496e+00 -3.430664496e+00 1.98 -2.572418918e+00 -2.572418918e+00 2.00 -1.774976322e+00 -1.774976322e+00 2.02 -1.053504965e+00 -1.053504965e+00 2.04 -4.042467888e-01 -4.042467888e-01 2.06 1.993092788e-01 1.993092788e-01 2.08 6.411834897e-01 6.411834897e-01 2.10 8.049134288e-01 8.049134288e-01 2.12 7.550026054e-01 7.550026054e-01 2.14 5.397749828e-01 5.397749828e-01 2.16 1.966800314e-01 1.966800314e-01 2.18 -2.374815969e-01 -2.374815969e-01 2.20 -7.208287865e-01 -7.208287865e-01 2.22 -1.213850167e+00 -1.213850167e+00 2.24 -1.687435738e+00 -1.687435738e+00 2.26 -2.122439991e+00 -2.122439991e+00 2.28 -2.509395803e+00 -2.509395803e+00 2.30 -2.844525329e+00 -2.844525329e+00 2.32 -3.127154996e+00 -3.127154996e+00 2.34 -3.359459258e+00 -3.359459258e+00 2.36 -3.546440669e+00 -3.546440669e+00 2.38 -3.696870696e+00 -3.696870696e+00 2.40 -3.820224930e+00 -3.820224930e+00 2.42 -3.923558649e+00 -3.923558649e+00 2.44 -4.011810267e+00 -4.011810267e+00 2.46 -4.089272496e+00 -4.089272496e+00 2.48 -4.160398851e+00 -4.160398851e+00 2.50 -4.228866639e+00 -4.228866639e+00 2.52 -4.294247695e+00 -4.294247695e+00 2.54 -4.354981300e+00 -4.354981300e+00 2.56 -4.409677076e+00 -4.409677076e+00 2.58 -4.457113506e+00 -4.457113506e+00 2.60 -4.496305596e+00 -4.496305596e+00 2.62 -4.526288396e+00 -4.526288396e+00 2.64 -4.545999167e+00 -4.545999167e+00 2.66 -4.555048119e+00 -4.555048119e+00 2.68 -4.553509951e+00 -4.553509951e+00 2.70 -4.541784443e+00 -4.541784443e+00 2.72 -4.520634641e+00 -4.520634641e+00 2.74 -4.490829216e+00 -4.490829216e+00 2.76 -4.453121625e+00 -4.453121625e+00 2.78 -4.408483533e+00 -4.408483533e+00 2.80 -4.358045720e+00 -4.358045720e+00 2.82 -4.302982672e+00 -4.302982672e+00 2.84 -4.244430158e+00 -4.244430158e+00 2.86 -4.183187489e+00 -4.183187489e+00 2.88 -4.119574025e+00 -4.119574025e+00 2.90 -4.053703449e+00 -4.053703449e+00 2.92 -3.985801591e+00 -3.985801591e+00 2.94 -3.916042731e+00 -3.916042731e+00 2.96 -3.844653357e+00 -3.844653357e+00 2.98 -3.772071300e+00 -3.772071300e+00 3.00 -3.698974898e+00 -3.698974898e+00 3.02 -3.626244862e+00 -3.626244862e+00 3.04 -3.554598915e+00 -3.554598915e+00 3.06 -3.484286686e+00 -3.484286686e+00 3.08 -3.415277706e+00 -3.415277706e+00 3.10 -3.347350372e+00 -3.347350372e+00 3.12 -3.280251829e+00 -3.280251829e+00 3.14 -3.213734650e+00 -3.213734650e+00 3.16 -3.147576776e+00 -3.147576776e+00 3.18 -3.081613747e+00 -3.081613747e+00 3.20 -3.015810080e+00 -3.015810080e+00 3.22 -2.950030360e+00 -2.950030360e+00 3.24 -2.883965272e+00 -2.883965272e+00 3.26 -2.817385554e+00 -2.817385554e+00 3.28 -2.750241642e+00 -2.750241642e+00 3.30 -2.682610668e+00 -2.682610668e+00 3.32 -2.614605125e+00 -2.614605125e+00 3.34 -2.546452023e+00 -2.546452023e+00 3.36 -2.478390924e+00 -2.478390924e+00 3.38 -2.410579855e+00 -2.410579855e+00 3.40 -2.343078484e+00 -2.343078484e+00 3.42 -2.275878757e+00 -2.275878757e+00 3.44 -2.208886797e+00 -2.208886797e+00 3.46 -2.141968451e+00 -2.141968451e+00 3.48 -2.075021769e+00 -2.075021769e+00 3.50 -2.008086258e+00 -2.008086258e+00 3.52 -1.941302529e+00 -1.941302529e+00 3.54 -1.874872403e+00 -1.874872403e+00 3.56 -1.809050820e+00 -1.809050820e+00 3.58 -1.744109907e+00 -1.744109907e+00 3.60 -1.680282372e+00 -1.680282372e+00 3.62 -1.617782520e+00 -1.617782520e+00 3.64 -1.556777920e+00 -1.556777920e+00 3.66 -1.497396801e+00 -1.497396801e+00 3.68 -1.439819963e+00 -1.439819963e+00 3.70 -1.384304826e+00 -1.384304826e+00 3.72 -1.331009829e+00 -1.331009829e+00 3.74 -1.279939829e+00 -1.279939829e+00 3.76 -1.231059433e+00 -1.231059433e+00 3.78 -1.184309722e+00 -1.184309722e+00 3.80 -1.139610883e+00 -1.139610883e+00 3.82 -1.096864864e+00 -1.096864864e+00 3.84 -1.055958195e+00 -1.055958195e+00 3.86 -1.016769432e+00 -1.016769432e+00 3.88 -9.792149235e-01 -9.792149235e-01 3.90 -9.432283332e-01 -9.432283332e-01 3.92 -9.087373828e-01 -9.087373828e-01 3.94 -8.756657413e-01 -8.756657413e-01 3.96 -8.439347614e-01 -8.439347614e-01 3.98 -8.134602746e-01 -8.134602746e-01 4.00 -7.841519687e-01 -7.841519687e-01 4.02 -7.559243166e-01 -7.559243166e-01 4.04 -7.287150362e-01 -7.287150362e-01 4.06 -7.024615707e-01 -7.024615707e-01 4.08 -6.771223925e-01 -6.771223925e-01 4.10 -6.526839354e-01 -6.526839354e-01 4.12 -6.291285270e-01 -6.291285270e-01 4.14 -6.064264458e-01 -6.064264458e-01 4.16 -5.845324990e-01 -5.845324990e-01 4.18 -5.633945131e-01 -5.633945131e-01 4.20 -5.429606514e-01 -5.429606514e-01 4.22 -5.232075135e-01 -5.232075135e-01 4.24 -5.041173716e-01 -5.041173716e-01 4.26 -4.856668023e-01 -4.856668023e-01 4.28 -4.678143696e-01 -4.678143696e-01 4.30 -4.504614535e-01 -4.504614535e-01 4.32 -4.334910675e-01 -4.334910675e-01 4.34 -4.167014614e-01 -4.167014614e-01 4.36 -3.994112401e-01 -3.994112401e-01 4.38 -3.814602695e-01 -3.814602695e-01 4.40 -3.630621411e-01 -3.630621411e-01 4.42 -3.445343529e-01 -3.445343529e-01 4.44 -3.262307607e-01 -3.262307607e-01 4.46 -3.084844710e-01 -3.084844710e-01 4.48 -2.915623897e-01 -2.915623897e-01 4.50 -2.756364259e-01 -2.756364259e-01 4.52 -2.607602586e-01 -2.607602586e-01 4.54 -2.468305764e-01 -2.468305764e-01 4.56 -2.336648600e-01 -2.336648600e-01 4.58 -2.210646071e-01 -2.210646071e-01 4.60 -2.088619785e-01 -2.088619785e-01 4.62 -1.969589870e-01 -1.969589870e-01 4.64 -1.853495488e-01 -1.853495488e-01 4.66 -1.741192978e-01 -1.741192978e-01 4.68 -1.634234557e-01 -1.634234557e-01 4.70 -1.534519670e-01 -1.534519670e-01 4.72 -1.443938160e-01 -1.443938160e-01 4.74 -1.363842439e-01 -1.363842439e-01 4.76 -1.294747044e-01 -1.294747044e-01 4.78 -1.236156366e-01 -1.236156366e-01 4.80 -1.186792986e-01 -1.186792986e-01 4.82 -1.145114927e-01 -1.145114927e-01 4.84 -1.109442211e-01 -1.109442211e-01 4.86 -1.078084446e-01 -1.078084446e-01 4.88 -1.049459064e-01 -1.049459064e-01 4.90 -1.022172837e-01 -1.022172837e-01 4.92 -9.950638728e-02 -9.950638728e-02 4.94 -9.672111305e-02 -9.672111305e-02 4.96 -9.379177202e-02 -9.379177202e-02 4.98 -9.068855393e-02 -9.068855393e-02 5.00 -8.739502131e-02 -8.739502131e-02 5.02 -8.390611922e-02 -8.390611922e-02 5.04 -8.025288191e-02 -8.025288191e-02 5.06 -7.646136148e-02 -7.646136148e-02 5.08 -7.254464355e-02 -7.254464355e-02 5.10 -6.851302886e-02 -6.851302886e-02 5.12 -6.437654631e-02 -6.437654631e-02 5.14 -6.014798130e-02 -6.014798130e-02 5.16 -5.584500342e-02 -5.584500342e-02 5.18 -5.149256038e-02 -5.149256038e-02 5.20 -4.712471345e-02 -4.712471345e-02 5.22 -4.277826195e-02 -4.277826195e-02 5.24 -3.847538032e-02 -3.847538032e-02 5.26 -3.424112661e-02 -3.424112661e-02 5.28 -3.010784892e-02 -3.010784892e-02 5.30 -2.611294225e-02 -2.611294225e-02 5.32 -2.229638807e-02 -2.229638807e-02 5.34 -1.869888305e-02 -1.869888305e-02 5.36 -1.535929648e-02 -1.535929648e-02 5.38 -1.231282795e-02 -1.231282795e-02 5.40 -9.588777060e-03 -9.588777060e-03 5.42 -7.208473497e-03 -7.208473497e-03 5.44 -5.183205390e-03 -5.183205390e-03 5.46 -3.512216030e-03 -3.512216030e-03 5.48 -2.181623951e-03 -2.181623951e-03 5.50 -1.164000768e-03 -1.164000768e-03 5.52 -4.196573961e-04 -4.196573961e-04 5.54 9.439558883e-05 9.439558883e-05 5.56 4.140361046e-04 4.140361046e-04 5.58 5.770448436e-04 5.770448436e-04 5.60 6.220096959e-04 6.220096959e-04 5.62 5.854279761e-04 5.854279761e-04 5.64 4.994014008e-04 4.994014008e-04 5.66 3.907684854e-04 3.907684854e-04 5.68 2.800127179e-04 2.800127179e-04 5.70 1.814072007e-04 1.814072007e-04 5.72 1.033628372e-04 1.033628372e-04 5.74 4.898864609e-05 4.898864609e-05 5.76 1.711233570e-05 1.711233570e-05 5.78 3.097174373e-06 3.097174373e-06 5.80 -5.410886353e-09 -5.334853668e-09 5.82 0.000000000e+00 0.000000000e+00 5.84 0.000000000e+00 0.000000000e+00 5.86 0.000000000e+00 0.000000000e+00 5.88 0.000000000e+00 0.000000000e+00 5.90 0.000000000e+00 0.000000000e+00 5.92 0.000000000e+00 0.000000000e+00 5.94 0.000000000e+00 0.000000000e+00 5.96 0.000000000e+00 0.000000000e+00 5.98 0.000000000e+00 0.000000000e+00 6.00 0.000000000e+00 0.000000000e+00