# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2021--Huang-X-Liu-L-Duan-X-et-al--Hf-Nb-Ta-Ti-Zr # implementation = 2021--Huang-X--Hf-Nb-Ta-Ti-Zr--LAMMPS--ipr1 # composition = TaTiZr2 # 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 nan nan 0.88 nan nan 0.90 nan nan 0.92 nan nan 0.94 nan nan 0.96 nan nan 0.98 4.410640430e+02 4.410640430e+02 1.00 4.187085184e+02 4.187085184e+02 1.02 3.974078918e+02 3.974078918e+02 1.04 3.771143153e+02 3.771143153e+02 1.06 3.577820504e+02 3.577820504e+02 1.08 3.393673776e+02 3.393673776e+02 1.10 3.218285092e+02 3.218285092e+02 1.12 3.051255056e+02 3.051255056e+02 1.14 2.892201958e+02 2.892201958e+02 1.16 2.740761009e+02 2.740761009e+02 1.18 2.596583606e+02 2.596583606e+02 1.20 2.459336637e+02 2.459336637e+02 1.22 2.328701800e+02 2.328701800e+02 1.24 2.204374972e+02 2.204374972e+02 1.26 2.086065582e+02 2.086065582e+02 1.28 1.973496029e+02 1.973496029e+02 1.30 1.866401116e+02 1.866401116e+02 1.32 1.764527509e+02 1.764527509e+02 1.34 1.667633218e+02 1.667633218e+02 1.36 1.575487107e+02 1.575487107e+02 1.38 1.487868415e+02 1.487868415e+02 1.40 1.404566303e+02 1.404566303e+02 1.42 1.325379424e+02 1.325379424e+02 1.44 1.250115500e+02 1.250115500e+02 1.46 1.178590931e+02 1.178590931e+02 1.48 1.110630409e+02 1.110630409e+02 1.50 1.046066557e+02 1.046066557e+02 1.52 9.847395777e+01 9.847395777e+01 1.54 9.264969211e+01 9.264969211e+01 1.56 8.711929637e+01 8.711929637e+01 1.58 8.186887040e+01 8.186887040e+01 1.60 7.688514689e+01 7.688514689e+01 1.62 7.215546343e+01 7.215546343e+01 1.64 6.766773571e+01 6.766773571e+01 1.66 6.341043186e+01 6.341043186e+01 1.68 5.937254798e+01 5.937254798e+01 1.70 5.554358464e+01 5.554358464e+01 1.72 5.191352443e+01 5.191352443e+01 1.74 4.847281053e+01 4.847281053e+01 1.76 4.521232616e+01 4.521232616e+01 1.78 4.212337490e+01 4.212337490e+01 1.80 3.919766195e+01 3.919766195e+01 1.82 3.642727613e+01 3.642727613e+01 1.84 3.380467270e+01 3.380467270e+01 1.86 3.132265691e+01 3.132265691e+01 1.88 2.897436830e+01 2.897436830e+01 1.90 2.675326567e+01 2.675326567e+01 1.92 2.465311269e+01 2.465311269e+01 1.94 2.266796415e+01 2.266796415e+01 1.96 2.079215283e+01 2.079215283e+01 1.98 1.902027697e+01 1.902027697e+01 2.00 1.734718818e+01 1.734718818e+01 2.02 1.576798004e+01 1.576798004e+01 2.04 1.427797706e+01 1.427797706e+01 2.06 1.287272422e+01 1.287272422e+01 2.08 1.154797695e+01 1.154797695e+01 2.10 1.029969149e+01 1.029969149e+01 2.12 9.124015805e+00 9.124015805e+00 2.14 8.017280769e+00 8.017280769e+00 2.16 6.975991816e+00 6.975991816e+00 2.18 5.996820954e+00 5.996820954e+00 2.20 5.076599115e+00 5.076599115e+00 2.22 4.212308848e+00 4.212308848e+00 2.24 3.401077364e+00 3.401077364e+00 2.26 2.640169851e+00 2.640169851e+00 2.28 1.926983120e+00 1.926983120e+00 2.30 1.259039523e+00 1.259039523e+00 2.32 6.339811366e-01 6.339811366e-01 2.34 4.956422206e-02 4.956422206e-02 2.36 -4.963460770e-01 -4.963460770e-01 2.38 -1.005780802e+00 -1.005780802e+00 2.40 -1.480672002e+00 -1.480672002e+00 2.42 -1.922857360e+00 -1.922857360e+00 2.44 -2.334084599e+00 -2.334084599e+00 2.46 -2.716008591e+00 -2.716008591e+00 2.48 -3.070166378e+00 -3.070166378e+00 2.50 -3.398011582e+00 -3.398011582e+00 2.52 -3.700931480e+00 -3.700931480e+00 2.54 -3.980249743e+00 -3.980249743e+00 2.56 -4.237229055e+00 -4.237229055e+00 2.58 -4.473073643e+00 -4.473073643e+00 2.60 -4.688931719e+00 -4.688931719e+00 2.62 -4.885897816e+00 -4.885897816e+00 2.64 -5.065015050e+00 -5.065015050e+00 2.66 -5.227277296e+00 -5.227277296e+00 2.68 -5.373631269e+00 -5.373631269e+00 2.70 -5.504978545e+00 -5.504978545e+00 2.72 -5.622177489e+00 -5.622177489e+00 2.74 -5.726045113e+00 -5.726045113e+00 2.76 -5.817358869e+00 -5.817358869e+00 2.78 -5.896858361e+00 -5.896858361e+00 2.80 -5.965246999e+00 -5.965246999e+00 2.82 -6.023193587e+00 -6.023193587e+00 2.84 -6.071333838e+00 -6.071333838e+00 2.86 -6.110271845e+00 -6.110271845e+00 2.88 -6.140581482e+00 -6.140581482e+00 2.90 -6.162807751e+00 -6.162807751e+00 2.92 -6.177468075e+00 -6.177468075e+00 2.94 -6.185053544e+00 -6.185053544e+00 2.96 -6.186030098e+00 -6.186030098e+00 2.98 -6.180840019e+00 -6.180840019e+00 3.00 -6.169924641e+00 -6.169924641e+00 3.02 -6.153746532e+00 -6.153746532e+00 3.04 -6.132737220e+00 -6.132737220e+00 3.06 -6.107312029e+00 -6.107312029e+00 3.08 -6.077895513e+00 -6.077895513e+00 3.10 -6.044821298e+00 -6.044821298e+00 3.12 -6.008426660e+00 -6.008426660e+00 3.14 -5.969026885e+00 -5.969026885e+00 3.16 -5.926916065e+00 -5.926916065e+00 3.18 -5.882368314e+00 -5.882368314e+00 3.20 -5.835638922e+00 -5.835638922e+00 3.22 -5.786965448e+00 -5.786965448e+00 3.24 -5.736568758e+00 -5.736568758e+00 3.26 -5.684654008e+00 -5.684654008e+00 3.28 -5.631411578e+00 -5.631411578e+00 3.30 -5.577017953e+00 -5.577017953e+00 3.32 -5.521636564e+00 -5.521636564e+00 3.34 -5.465418575e+00 -5.465418575e+00 3.36 -5.408503639e+00 -5.408503639e+00 3.38 -5.351020606e+00 -5.351020606e+00 3.40 -5.293088194e+00 -5.293088194e+00 3.42 -5.234815626e+00 -5.234815626e+00 3.44 -5.176303232e+00 -5.176303232e+00 3.46 -5.117643014e+00 -5.117643014e+00 3.48 -5.058919187e+00 -5.058919187e+00 3.50 -5.000208682e+00 -5.000208682e+00 3.52 -4.941581627e+00 -4.941581627e+00 3.54 -4.883101800e+00 -4.883101800e+00 3.56 -4.824827053e+00 -4.824827053e+00 3.58 -4.766809715e+00 -4.766809715e+00 3.60 -4.709096971e+00 -4.709096971e+00 3.62 -4.651731221e+00 -4.651731221e+00 3.64 -4.594750414e+00 -4.594750414e+00 3.66 -4.538188365e+00 -4.538188365e+00 3.68 -4.482075056e+00 -4.482075056e+00 3.70 -4.426436912e+00 -4.426436912e+00 3.72 -4.371297071e+00 -4.371297071e+00 3.74 -4.316675625e+00 -4.316675625e+00 3.76 -4.262589857e+00 -4.262589857e+00 3.78 -4.209054458e+00 -4.209054458e+00 3.80 -4.156081732e+00 -4.156081732e+00 3.82 -4.103681789e+00 -4.103681789e+00 3.84 -4.051862726e+00 -4.051862726e+00 3.86 -4.000630792e+00 -4.000630792e+00 3.88 -3.949990549e+00 -3.949990549e+00 3.90 -3.899945021e+00 -3.899945021e+00 3.92 -3.850495827e+00 -3.850495827e+00 3.94 -3.801643314e+00 -3.801643314e+00 3.96 -3.753386677e+00 -3.753386677e+00 3.98 -3.705724068e+00 -3.705724068e+00 4.00 -3.658652707e+00 -3.658652707e+00 4.02 -3.612168970e+00 -3.612168970e+00 4.04 -3.566268489e+00 -3.566268489e+00 4.06 -3.520946229e+00 -3.520946229e+00 4.08 -3.476196570e+00 -3.476196570e+00 4.10 -3.432013378e+00 -3.432013378e+00 4.12 -3.388390073e+00 -3.388390073e+00 4.14 -3.345319689e+00 -3.345319689e+00 4.16 -3.302794934e+00 -3.302794934e+00 4.18 -3.260808240e+00 -3.260808240e+00 4.20 -3.219351814e+00 -3.219351814e+00 4.22 -3.178417683e+00 -3.178417683e+00 4.24 -3.137997735e+00 -3.137997735e+00 4.26 -3.098245088e+00 -3.098245088e+00 4.28 -3.062546695e+00 -3.062546695e+00 4.30 -3.035367703e+00 -3.035367703e+00 4.32 -2.988380944e+00 -2.988380944e+00 4.34 -2.942632637e+00 -2.942632637e+00 4.36 -2.910974610e+00 -2.910974610e+00 4.38 -2.879540945e+00 -2.879540945e+00 4.40 -2.848328541e+00 -2.848328541e+00 4.42 -2.817334413e+00 -2.817334413e+00 4.44 -2.786555695e+00 -2.786555695e+00 4.46 -2.755989646e+00 -2.755989646e+00 4.48 -2.725633651e+00 -2.725633651e+00 4.50 -2.695485223e+00 -2.695485223e+00 4.52 -2.665542003e+00 -2.665542003e+00 4.54 -2.635801760e+00 -2.635801760e+00 4.56 -2.606262395e+00 -2.606262395e+00 4.58 -2.576921935e+00 -2.576921935e+00 4.60 -2.547778532e+00 -2.547778532e+00 4.62 -2.518830465e+00 -2.518830465e+00 4.64 -2.490076135e+00 -2.490076135e+00 4.66 -2.461514063e+00 -2.461514063e+00 4.68 -2.433142887e+00 -2.433142887e+00 4.70 -2.404961362e+00 -2.404961362e+00 4.72 -2.376968350e+00 -2.376968350e+00 4.74 -2.349162824e+00 -2.349162824e+00 4.76 -2.321543861e+00 -2.321543861e+00 4.78 -2.294110637e+00 -2.294110637e+00 4.80 -2.266862428e+00 -2.266862428e+00 4.82 -2.239798601e+00 -2.239798601e+00 4.84 -2.212918613e+00 -2.212918613e+00 4.86 -2.186222008e+00 -2.186222008e+00 4.88 -2.159708411e+00 -2.159708411e+00 4.90 -2.133377524e+00 -2.133377524e+00 4.92 -2.102271051e+00 -2.102271051e+00 4.94 -2.003060688e+00 -2.003060688e+00 4.96 -1.670582120e+00 -1.670582120e+00 4.98 -9.022625479e-01 -9.022625479e-01 5.00 -8.883096624e-22 -8.887420454e-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 0.000000000e+00 5.20 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