# 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 = HfNb2Zr # 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 8.523836511e+02 8.523836511e+02 1.00 8.060147619e+02 8.060147619e+02 1.02 7.620016313e+02 7.620016313e+02 1.04 7.202304099e+02 7.202304099e+02 1.06 6.805925216e+02 6.805925216e+02 1.08 6.429844286e+02 6.429844286e+02 1.10 6.073074056e+02 6.073074056e+02 1.12 5.734673248e+02 5.734673248e+02 1.14 5.413744494e+02 5.413744494e+02 1.16 5.109432366e+02 5.109432366e+02 1.18 4.820921487e+02 4.820921487e+02 1.20 4.547434730e+02 4.547434730e+02 1.22 4.288231490e+02 4.288231490e+02 1.24 4.042606034e+02 4.042606034e+02 1.26 3.809885925e+02 3.809885925e+02 1.28 3.589430506e+02 3.589430506e+02 1.30 3.380629468e+02 3.380629468e+02 1.32 3.182901458e+02 3.182901458e+02 1.34 2.995692770e+02 2.995692770e+02 1.36 2.818476077e+02 2.818476077e+02 1.38 2.650749229e+02 2.650749229e+02 1.40 2.492034097e+02 2.492034097e+02 1.42 2.341875476e+02 2.341875476e+02 1.44 2.199840029e+02 2.199840029e+02 1.46 2.065515281e+02 2.065515281e+02 1.48 1.938508659e+02 1.938508659e+02 1.50 1.818446568e+02 1.818446568e+02 1.52 1.704973523e+02 1.704973523e+02 1.54 1.597751298e+02 1.597751298e+02 1.56 1.496458133e+02 1.496458133e+02 1.58 1.400787966e+02 1.400787966e+02 1.60 1.310449699e+02 1.310449699e+02 1.62 1.225166503e+02 1.225166503e+02 1.64 1.144675149e+02 1.144675149e+02 1.66 1.068725368e+02 1.068725368e+02 1.68 9.970792487e+01 9.970792487e+01 1.70 9.295106497e+01 9.295106497e+01 1.72 8.658046462e+01 8.658046462e+01 1.74 8.057570018e+01 8.057570018e+01 1.76 7.491736619e+01 7.491736619e+01 1.78 6.958702713e+01 6.958702713e+01 1.80 6.456717138e+01 6.456717138e+01 1.82 5.984116710e+01 5.984116710e+01 1.84 5.539322032e+01 5.539322032e+01 1.86 5.120833487e+01 5.120833487e+01 1.88 4.727227405e+01 4.727227405e+01 1.90 4.357152424e+01 4.357152424e+01 1.92 4.009326005e+01 4.009326005e+01 1.94 3.682531107e+01 3.682531107e+01 1.96 3.375613025e+01 3.375613025e+01 1.98 3.087476352e+01 3.087476352e+01 2.00 2.817082105e+01 2.817082105e+01 2.02 2.563444993e+01 2.563444993e+01 2.04 2.325630783e+01 2.325630783e+01 2.06 2.102753811e+01 2.102753811e+01 2.08 1.893974593e+01 1.893974593e+01 2.10 1.698497559e+01 1.698497559e+01 2.12 1.515568883e+01 1.515568883e+01 2.14 1.344474424e+01 1.344474424e+01 2.16 1.184537756e+01 1.184537756e+01 2.18 1.035118297e+01 1.035118297e+01 2.20 8.956095220e+00 8.956095220e+00 2.22 7.654372617e+00 7.654372617e+00 2.24 6.440580846e+00 6.440580846e+00 2.26 5.309577504e+00 5.309577504e+00 2.28 4.256497414e+00 4.256497414e+00 2.30 3.276738641e+00 3.276738641e+00 2.32 2.365949130e+00 2.365949130e+00 2.34 1.520014044e+00 1.520014044e+00 2.36 7.350436723e-01 7.350436723e-01 2.38 7.361919128e-03 7.361919128e-03 2.40 -6.665030334e-01 -6.665030334e-01 2.42 -1.289824780e+00 -1.289824780e+00 2.44 -1.865694161e+00 -1.865694161e+00 2.46 -2.397030325e+00 -2.397030325e+00 2.48 -2.886589595e+00 -2.886589595e+00 2.50 -3.336973894e+00 -3.336973894e+00 2.52 -3.750638748e+00 -3.750638748e+00 2.54 -4.129900930e+00 -4.129900930e+00 2.56 -4.476945701e+00 -4.476945701e+00 2.58 -4.793833708e+00 -4.793833708e+00 2.60 -5.082507551e+00 -5.082507551e+00 2.62 -5.344798009e+00 -5.344798009e+00 2.64 -5.582429971e+00 -5.582429971e+00 2.66 -5.797028069e+00 -5.797028069e+00 2.68 -5.990115974e+00 -5.990115974e+00 2.70 -6.163111024e+00 -6.163111024e+00 2.72 -6.317345378e+00 -6.317345378e+00 2.74 -6.454073837e+00 -6.454073837e+00 2.76 -6.574477708e+00 -6.574477708e+00 2.78 -6.679664906e+00 -6.679664906e+00 2.80 -6.770675108e+00 -6.770675108e+00 2.82 -6.848486746e+00 -6.848486746e+00 2.84 -6.914020375e+00 -6.914020375e+00 2.86 -6.968141797e+00 -6.968141797e+00 2.88 -7.011665024e+00 -7.011665024e+00 2.90 -7.045355085e+00 -7.045355085e+00 2.92 -7.069930701e+00 -7.069930701e+00 2.94 -7.086066820e+00 -7.086066820e+00 2.96 -7.094397021e+00 -7.094397021e+00 2.98 -7.095517335e+00 -7.095517335e+00 3.00 -7.090005479e+00 -7.090005479e+00 3.02 -7.078436666e+00 -7.078436666e+00 3.04 -7.061528626e+00 -7.061528626e+00 3.06 -7.039847085e+00 -7.039847085e+00 3.08 -7.013051481e+00 -7.013051481e+00 3.10 -6.982062483e+00 -6.982062483e+00 3.12 -6.947284039e+00 -6.947284039e+00 3.14 -6.909082070e+00 -6.909082070e+00 3.16 -6.867796455e+00 -6.867796455e+00 3.18 -6.823742616e+00 -6.823742616e+00 3.20 -6.777213030e+00 -6.777213030e+00 3.22 -6.728478645e+00 -6.728478645e+00 3.24 -6.677790229e+00 -6.677790229e+00 3.26 -6.625379636e+00 -6.625379636e+00 3.28 -6.571461004e+00 -6.571461004e+00 3.30 -6.516231888e+00 -6.516231888e+00 3.32 -6.459874325e+00 -6.459874325e+00 3.34 -6.402555843e+00 -6.402555843e+00 3.36 -6.344430409e+00 -6.344430409e+00 3.38 -6.285639325e+00 -6.285639325e+00 3.40 -6.226312073e+00 -6.226312073e+00 3.42 -6.166567105e+00 -6.166567105e+00 3.44 -6.106512597e+00 -6.106512597e+00 3.46 -6.046247150e+00 -6.046247150e+00 3.48 -5.985860454e+00 -5.985860454e+00 3.50 -5.925433912e+00 -5.925433912e+00 3.52 -5.865041226e+00 -5.865041226e+00 3.54 -5.804748947e+00 -5.804748947e+00 3.56 -5.744616994e+00 -5.744616994e+00 3.58 -5.684699141e+00 -5.684699141e+00 3.60 -5.625043470e+00 -5.625043470e+00 3.62 -5.565692804e+00 -5.565692804e+00 3.64 -5.506685103e+00 -5.506685103e+00 3.66 -5.448053842e+00 -5.448053842e+00 3.68 -5.389828366e+00 -5.389828366e+00 3.70 -5.332034214e+00 -5.332034214e+00 3.72 -5.274693435e+00 -5.274693435e+00 3.74 -5.217824868e+00 -5.217824868e+00 3.76 -5.161444419e+00 -5.161444419e+00 3.78 -5.105565306e+00 -5.105565306e+00 3.80 -5.050198301e+00 -5.050198301e+00 3.82 -4.995351943e+00 -4.995351943e+00 3.84 -4.941032742e+00 -4.941032742e+00 3.86 -4.887245374e+00 -4.887245374e+00 3.88 -4.833992852e+00 -4.833992852e+00 3.90 -4.781276694e+00 -4.781276694e+00 3.92 -4.729097073e+00 -4.729097073e+00 3.94 -4.677452960e+00 -4.677452960e+00 3.96 -4.626342254e+00 -4.626342254e+00 3.98 -4.575761903e+00 -4.575761903e+00 4.00 -4.525708016e+00 -4.525708016e+00 4.02 -4.476175968e+00 -4.476175968e+00 4.04 -4.427160494e+00 -4.427160494e+00 4.06 -4.378655777e+00 -4.378655777e+00 4.08 -4.330655529e+00 -4.330655529e+00 4.10 -4.283153066e+00 -4.283153066e+00 4.12 -4.236141375e+00 -4.236141375e+00 4.14 -4.189613174e+00 -4.189613174e+00 4.16 -4.143560974e+00 -4.143560974e+00 4.18 -4.097977127e+00 -4.097977127e+00 4.20 -4.052853871e+00 -4.052853871e+00 4.22 -4.008183379e+00 -4.008183379e+00 4.24 -3.963957790e+00 -3.963957790e+00 4.26 -3.919325948e+00 -3.919325948e+00 4.28 -3.857068011e+00 -3.857068011e+00 4.30 -3.720956634e+00 -3.720956634e+00 4.32 -3.436002258e+00 -3.436002258e+00 4.34 -3.306055565e+00 -3.306055565e+00 4.36 -3.275760423e+00 -3.275760423e+00 4.38 -3.245659719e+00 -3.245659719e+00 4.40 -3.215745682e+00 -3.215745682e+00 4.42 -3.186010966e+00 -3.186010966e+00 4.44 -3.156448650e+00 -3.156448650e+00 4.46 -3.127052228e+00 -3.127052228e+00 4.48 -3.097815606e+00 -3.097815606e+00 4.50 -3.068733091e+00 -3.068733091e+00 4.52 -3.039799389e+00 -3.039799389e+00 4.54 -3.011009588e+00 -3.011009588e+00 4.56 -2.982359154e+00 -2.982359154e+00 4.58 -2.953843921e+00 -2.953843921e+00 4.60 -2.925460078e+00 -2.925460078e+00 4.62 -2.897204158e+00 -2.897204158e+00 4.64 -2.869073029e+00 -2.869073029e+00 4.66 -2.841063882e+00 -2.841063882e+00 4.68 -2.813174220e+00 -2.813174220e+00 4.70 -2.785401841e+00 -2.785401841e+00 4.72 -2.757744834e+00 -2.757744834e+00 4.74 -2.730201563e+00 -2.730201563e+00 4.76 -2.702770655e+00 -2.702770655e+00 4.78 -2.675450986e+00 -2.675450986e+00 4.80 -2.648241676e+00 -2.648241676e+00 4.82 -2.621142070e+00 -2.621142070e+00 4.84 -2.594151730e+00 -2.594151730e+00 4.86 -2.567270424e+00 -2.567270424e+00 4.88 -2.540498112e+00 -2.540498112e+00 4.90 -2.513834938e+00 -2.513834938e+00 4.92 -2.481303630e+00 -2.481303630e+00 4.94 -2.366439877e+00 -2.366439877e+00 4.96 -1.970382341e+00 -1.970382341e+00 4.98 -1.056062662e+00 -1.056062662e+00 5.00 -8.298093139e-22 -8.325117545e-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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