# 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 = Hf2NbTa # 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 1.372065436e+03 1.372065436e+03 1.00 1.290616229e+03 1.290616229e+03 1.02 1.213753181e+03 1.213753181e+03 1.04 1.141227793e+03 1.141227793e+03 1.06 1.072804622e+03 1.072804622e+03 1.08 1.008260611e+03 1.008260611e+03 1.10 9.473844509e+02 9.473844509e+02 1.12 8.899759824e+02 8.899759824e+02 1.14 8.358456187e+02 8.358456187e+02 1.16 7.848138019e+02 7.848138019e+02 1.18 7.367104867e+02 7.367104867e+02 1.20 6.913746494e+02 6.913746494e+02 1.22 6.486538218e+02 6.486538218e+02 1.24 6.084036490e+02 6.084036490e+02 1.26 5.704874696e+02 5.704874696e+02 1.28 5.347759162e+02 5.347759162e+02 1.30 5.011465381e+02 5.011465381e+02 1.32 4.694834411e+02 4.694834411e+02 1.34 4.396769468e+02 4.396769468e+02 1.36 4.116232693e+02 4.116232693e+02 1.38 3.852242071e+02 3.852242071e+02 1.40 3.603868526e+02 3.603868526e+02 1.42 3.370233146e+02 3.370233146e+02 1.44 3.150504562e+02 3.150504562e+02 1.46 2.943896456e+02 2.943896456e+02 1.48 2.749665194e+02 2.749665194e+02 1.50 2.567107587e+02 2.567107587e+02 1.52 2.395558760e+02 2.395558760e+02 1.54 2.234390134e+02 2.234390134e+02 1.56 2.083007513e+02 2.083007513e+02 1.58 1.940849261e+02 1.940849261e+02 1.60 1.807384587e+02 1.807384587e+02 1.62 1.682111901e+02 1.682111901e+02 1.64 1.564557275e+02 1.564557275e+02 1.66 1.454272961e+02 1.454272961e+02 1.68 1.350836004e+02 1.350836004e+02 1.70 1.253846920e+02 1.253846920e+02 1.72 1.162928437e+02 1.162928437e+02 1.74 1.077724312e+02 1.077724312e+02 1.76 9.978982024e+01 9.978982024e+01 1.78 9.231325943e+01 9.231325943e+01 1.80 8.531277953e+01 8.531277953e+01 1.82 7.876009707e+01 7.876009707e+01 1.84 7.262852347e+01 7.262852347e+01 1.86 6.689287890e+01 6.689287890e+01 1.88 6.152941041e+01 6.152941041e+01 1.90 5.651571459e+01 5.651571459e+01 1.92 5.183066422e+01 5.183066422e+01 1.94 4.745433862e+01 4.745433862e+01 1.96 4.336795794e+01 4.336795794e+01 1.98 3.955382070e+01 3.955382070e+01 2.00 3.599524465e+01 3.599524465e+01 2.02 3.267651087e+01 3.267651087e+01 2.04 2.958281074e+01 2.958281074e+01 2.06 2.670019566e+01 2.670019566e+01 2.08 2.401552965e+01 2.401552965e+01 2.10 2.151644420e+01 2.151644420e+01 2.12 1.919129574e+01 1.919129574e+01 2.14 1.702912528e+01 1.702912528e+01 2.16 1.501962020e+01 1.501962020e+01 2.18 1.315307815e+01 1.315307815e+01 2.20 1.142037284e+01 1.142037284e+01 2.22 9.812921619e+00 9.812921619e+00 2.24 8.322654923e+00 8.322654923e+00 2.26 6.941987257e+00 6.941987257e+00 2.28 5.663789795e+00 5.663789795e+00 2.30 4.481364473e+00 4.481364473e+00 2.32 3.388419432e+00 3.388419432e+00 2.34 2.379045859e+00 2.379045859e+00 2.36 1.447696058e+00 1.447696058e+00 2.38 5.891626943e-01 5.891626943e-01 2.40 -2.014407716e-01 -2.014407716e-01 2.42 -9.286986270e-01 -9.286986270e-01 2.44 -1.596910421e+00 -1.596910421e+00 2.46 -2.210107484e+00 -2.210107484e+00 2.48 -2.772068588e+00 -2.772068588e+00 2.50 -3.286332719e+00 -3.286332719e+00 2.52 -3.756169119e+00 -3.756169119e+00 2.54 -4.184598409e+00 -4.184598409e+00 2.56 -4.574455210e+00 -4.574455210e+00 2.58 -4.928400777e+00 -4.928400777e+00 2.60 -5.248932748e+00 -5.248932748e+00 2.62 -5.538394352e+00 -5.538394352e+00 2.64 -5.798983153e+00 -5.798983153e+00 2.66 -6.032759335e+00 -6.032759335e+00 2.68 -6.241653521e+00 -6.241653521e+00 2.70 -6.427474214e+00 -6.427474214e+00 2.72 -6.591914817e+00 -6.591914817e+00 2.74 -6.736560275e+00 -6.736560275e+00 2.76 -6.862893385e+00 -6.862893385e+00 2.78 -6.972300726e+00 -6.972300726e+00 2.80 -7.066078304e+00 -7.066078304e+00 2.82 -7.145436895e+00 -7.145436895e+00 2.84 -7.211507081e+00 -7.211507081e+00 2.86 -7.265344022e+00 -7.265344022e+00 2.88 -7.307931957e+00 -7.307931957e+00 2.90 -7.340188460e+00 -7.340188460e+00 2.92 -7.362968470e+00 -7.362968470e+00 2.94 -7.377068086e+00 -7.377068086e+00 2.96 -7.383228163e+00 -7.383228163e+00 2.98 -7.382132496e+00 -7.382132496e+00 3.00 -7.374376074e+00 -7.374376074e+00 3.02 -7.360489873e+00 -7.360489873e+00 3.04 -7.340908802e+00 -7.340908802e+00 3.06 -7.316079575e+00 -7.316079575e+00 3.08 -7.286706548e+00 -7.286706548e+00 3.10 -7.253026469e+00 -7.253026469e+00 3.12 -7.215416141e+00 -7.215416141e+00 3.14 -7.174230002e+00 -7.174230002e+00 3.16 -7.129798238e+00 -7.129798238e+00 3.18 -7.082428258e+00 -7.082428258e+00 3.20 -7.032406089e+00 -7.032406089e+00 3.22 -6.979997696e+00 -6.979997696e+00 3.24 -6.925450222e+00 -6.925450222e+00 3.26 -6.868993163e+00 -6.868993163e+00 3.28 -6.810839471e+00 -6.810839471e+00 3.30 -6.751186595e+00 -6.751186595e+00 3.32 -6.690217468e+00 -6.690217468e+00 3.34 -6.628101429e+00 -6.628101429e+00 3.36 -6.564995093e+00 -6.564995093e+00 3.38 -6.501043181e+00 -6.501043181e+00 3.40 -6.436379284e+00 -6.436379284e+00 3.42 -6.371126597e+00 -6.371126597e+00 3.44 -6.305398601e+00 -6.305398601e+00 3.46 -6.239299710e+00 -6.239299710e+00 3.48 -6.172925876e+00 -6.172925876e+00 3.50 -6.106365159e+00 -6.106365159e+00 3.52 -6.039698264e+00 -6.039698264e+00 3.54 -5.972999042e+00 -5.972999042e+00 3.56 -5.906334967e+00 -5.906334967e+00 3.58 -5.839767575e+00 -5.839767575e+00 3.60 -5.773352884e+00 -5.773352884e+00 3.62 -5.707141786e+00 -5.707141786e+00 3.64 -5.641180409e+00 -5.641180409e+00 3.66 -5.575510466e+00 -5.575510466e+00 3.68 -5.510169574e+00 -5.510169574e+00 3.70 -5.445191557e+00 -5.445191557e+00 3.72 -5.380606730e+00 -5.380606730e+00 3.74 -5.316442160e+00 -5.316442160e+00 3.76 -5.252721916e+00 -5.252721916e+00 3.78 -5.189467301e+00 -5.189467301e+00 3.80 -5.126697066e+00 -5.126697066e+00 3.82 -5.064427612e+00 -5.064427612e+00 3.84 -5.002673183e+00 -5.002673183e+00 3.86 -4.941446035e+00 -4.941446035e+00 3.88 -4.880756605e+00 -4.880756605e+00 3.90 -4.820613661e+00 -4.820613661e+00 3.92 -4.761024448e+00 -4.761024448e+00 3.94 -4.701994816e+00 -4.701994816e+00 3.96 -4.643529346e+00 -4.643529346e+00 3.98 -4.585631465e+00 -4.585631465e+00 4.00 -4.528303549e+00 -4.528303549e+00 4.02 -4.471547025e+00 -4.471547025e+00 4.04 -4.415362463e+00 -4.415362463e+00 4.06 -4.359749656e+00 -4.359749656e+00 4.08 -4.304707702e+00 -4.304707702e+00 4.10 -4.250235078e+00 -4.250235078e+00 4.12 -4.196329703e+00 -4.196329703e+00 4.14 -4.142989003e+00 -4.142989003e+00 4.16 -4.090209964e+00 -4.090209964e+00 4.18 -4.037989190e+00 -4.037989190e+00 4.20 -3.986322946e+00 -3.986322946e+00 4.22 -3.935207206e+00 -3.935207206e+00 4.24 -3.884637689e+00 -3.884637689e+00 4.26 -3.833400366e+00 -3.833400366e+00 4.28 -3.756713860e+00 -3.756713860e+00 4.30 -3.579494920e+00 -3.579494920e+00 4.32 -3.238773300e+00 -3.238773300e+00 4.34 -3.095369158e+00 -3.095369158e+00 4.36 -3.057515237e+00 -3.057515237e+00 4.38 -3.020062376e+00 -3.020062376e+00 4.40 -2.983003964e+00 -2.983003964e+00 4.42 -2.946333541e+00 -2.946333541e+00 4.44 -2.910044805e+00 -2.910044805e+00 4.46 -2.874131614e+00 -2.874131614e+00 4.48 -2.838587993e+00 -2.838587993e+00 4.50 -2.803408136e+00 -2.803408136e+00 4.52 -2.768586410e+00 -2.768586410e+00 4.54 -2.734117355e+00 -2.734117355e+00 4.56 -2.699995684e+00 -2.699995684e+00 4.58 -2.666216284e+00 -2.666216284e+00 4.60 -2.632774216e+00 -2.632774216e+00 4.62 -2.599664711e+00 -2.599664711e+00 4.64 -2.566883169e+00 -2.566883169e+00 4.66 -2.534425159e+00 -2.534425159e+00 4.68 -2.502286411e+00 -2.502286411e+00 4.70 -2.470462819e+00 -2.470462819e+00 4.72 -2.438950433e+00 -2.438950433e+00 4.74 -2.407745457e+00 -2.407745457e+00 4.76 -2.376844243e+00 -2.376844243e+00 4.78 -2.346243290e+00 -2.346243290e+00 4.80 -2.315939237e+00 -2.315939237e+00 4.82 -2.285928859e+00 -2.285928859e+00 4.84 -2.256209064e+00 -2.256209064e+00 4.86 -2.226776886e+00 -2.226776886e+00 4.88 -2.197629479e+00 -2.197629479e+00 4.90 -2.168764117e+00 -2.168764117e+00 4.92 -2.135437096e+00 -2.135437096e+00 4.94 -2.037040960e+00 -2.037040960e+00 4.96 -1.712866214e+00 -1.712866214e+00 4.98 -9.473620356e-01 -9.473620356e-01 5.00 -6.448150698e-22 -6.448258630e-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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