# 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 = HfTaTi2 # 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 2024-11-27 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 4.350863566e+02 4.350863566e+02 1.00 4.094891330e+02 4.094891330e+02 1.02 3.853323787e+02 3.853323787e+02 1.04 3.625368387e+02 3.625368387e+02 1.06 3.410275177e+02 3.410275177e+02 1.08 3.207334571e+02 3.207334571e+02 1.10 3.015875240e+02 3.015875240e+02 1.12 2.835262096e+02 2.835262096e+02 1.14 2.664894393e+02 2.664894393e+02 1.16 2.504203914e+02 2.504203914e+02 1.18 2.352653258e+02 2.352653258e+02 1.20 2.209734212e+02 2.209734212e+02 1.22 2.074966205e+02 2.074966205e+02 1.24 1.947894845e+02 1.947894845e+02 1.26 1.828090531e+02 1.828090531e+02 1.28 1.715147132e+02 1.715147132e+02 1.30 1.608680741e+02 1.608680741e+02 1.32 1.508328488e+02 1.508328488e+02 1.34 1.413747416e+02 1.413747416e+02 1.36 1.324613419e+02 1.324613419e+02 1.38 1.240620229e+02 1.240620229e+02 1.40 1.161478459e+02 1.161478459e+02 1.42 1.086914699e+02 1.086914699e+02 1.44 1.016670652e+02 1.016670652e+02 1.46 9.505023216e+01 9.505023216e+01 1.48 8.881792387e+01 8.881792387e+01 1.50 8.294837297e+01 8.294837297e+01 1.52 7.742102237e+01 7.742102237e+01 1.54 7.221645953e+01 7.221645953e+01 1.56 6.731635430e+01 6.731635430e+01 1.58 6.270339993e+01 6.270339993e+01 1.60 5.836125728e+01 5.836125728e+01 1.62 5.427450194e+01 5.427450194e+01 1.64 5.042857425e+01 5.042857425e+01 1.66 4.680973184e+01 4.680973184e+01 1.68 4.340500477e+01 4.340500477e+01 1.70 4.020215309e+01 4.020215309e+01 1.72 3.718962646e+01 3.718962646e+01 1.74 3.435652628e+01 3.435652628e+01 1.76 3.169256966e+01 3.169256966e+01 1.78 2.918805541e+01 2.918805541e+01 1.80 2.683383172e+01 2.683383172e+01 1.82 2.462126571e+01 2.462126571e+01 1.84 2.254221453e+01 2.254221453e+01 1.86 2.058899807e+01 2.058899807e+01 1.88 1.875437318e+01 1.875437318e+01 1.90 1.703150916e+01 1.703150916e+01 1.92 1.541396475e+01 1.541396475e+01 1.94 1.389566628e+01 1.389566628e+01 1.96 1.247088696e+01 1.247088696e+01 1.98 1.113422729e+01 1.113422729e+01 2.00 9.880596671e+00 9.880596671e+00 2.02 8.705196134e+00 8.705196134e+00 2.04 7.603501803e+00 7.603501803e+00 2.06 6.571249352e+00 6.571249352e+00 2.08 5.604419283e+00 5.604419283e+00 2.10 4.699223029e+00 4.699223029e+00 2.12 3.852089823e+00 3.852089823e+00 2.14 3.059654307e+00 3.059654307e+00 2.16 2.318744814e+00 2.318744814e+00 2.18 1.626372311e+00 1.626372311e+00 2.20 9.797199576e-01 9.797199576e-01 2.22 3.761332486e-01 3.761332486e-01 2.24 -1.868892904e-01 -1.868892904e-01 2.26 -7.117048864e-01 -7.117048864e-01 2.28 -1.200534811e+00 -1.200534811e+00 2.30 -1.655472200e+00 -1.655472200e+00 2.32 -2.078489439e+00 -2.078489439e+00 2.34 -2.471445124e+00 -2.471445124e+00 2.36 -2.836090631e+00 -2.836090631e+00 2.38 -3.174076318e+00 -3.174076318e+00 2.40 -3.486956112e+00 -3.486956112e+00 2.42 -3.776189576e+00 -3.776189576e+00 2.44 -4.043151487e+00 -4.043151487e+00 2.46 -4.289138028e+00 -4.289138028e+00 2.48 -4.515371324e+00 -4.515371324e+00 2.50 -4.723003705e+00 -4.723003705e+00 2.52 -4.913121741e+00 -4.913121741e+00 2.54 -5.086750032e+00 -5.086750032e+00 2.56 -5.244854789e+00 -5.244854789e+00 2.58 -5.388343358e+00 -5.388343358e+00 2.60 -5.518026389e+00 -5.518026389e+00 2.62 -5.634643506e+00 -5.634643506e+00 2.64 -5.738898448e+00 -5.738898448e+00 2.66 -5.831461352e+00 -5.831461352e+00 2.68 -5.912970349e+00 -5.912970349e+00 2.70 -5.984033085e+00 -5.984033085e+00 2.72 -6.045228166e+00 -6.045228166e+00 2.74 -6.097106530e+00 -6.097106530e+00 2.76 -6.140192404e+00 -6.140192404e+00 2.78 -6.174979469e+00 -6.174979469e+00 2.80 -6.201933966e+00 -6.201933966e+00 2.82 -6.221500433e+00 -6.221500433e+00 2.84 -6.234094078e+00 -6.234094078e+00 2.86 -6.240078715e+00 -6.240078715e+00 2.88 -6.239796963e+00 -6.239796963e+00 2.90 -6.233579520e+00 -6.233579520e+00 2.92 -6.221745441e+00 -6.221745441e+00 2.94 -6.204610506e+00 -6.204610506e+00 2.96 -6.182505568e+00 -6.182505568e+00 2.98 -6.155752240e+00 -6.155752240e+00 3.00 -6.124657091e+00 -6.124657091e+00 3.02 -6.089512274e+00 -6.089512274e+00 3.04 -6.050596124e+00 -6.050596124e+00 3.06 -6.008173731e+00 -6.008173731e+00 3.08 -5.962497495e+00 -5.962497495e+00 3.10 -5.913807657e+00 -5.913807657e+00 3.12 -5.862332804e+00 -5.862332804e+00 3.14 -5.808290361e+00 -5.808290361e+00 3.16 -5.751887057e+00 -5.751887057e+00 3.18 -5.693319379e+00 -5.693319379e+00 3.20 -5.632774004e+00 -5.632774004e+00 3.22 -5.570428212e+00 -5.570428212e+00 3.24 -5.506450286e+00 -5.506450286e+00 3.26 -5.440999895e+00 -5.440999895e+00 3.28 -5.374228462e+00 -5.374228462e+00 3.30 -5.306279518e+00 -5.306279518e+00 3.32 -5.237289039e+00 -5.237289039e+00 3.34 -5.167385770e+00 -5.167385770e+00 3.36 -5.096691543e+00 -5.096691543e+00 3.38 -5.025321571e+00 -5.025321571e+00 3.40 -4.953384739e+00 -4.953384739e+00 3.42 -4.880983882e+00 -4.880983882e+00 3.44 -4.808216045e+00 -4.808216045e+00 3.46 -4.735172746e+00 -4.735172746e+00 3.48 -4.661940211e+00 -4.661940211e+00 3.50 -4.588599616e+00 -4.588599616e+00 3.52 -4.515227312e+00 -4.515227312e+00 3.54 -4.441895035e+00 -4.441895035e+00 3.56 -4.368670121e+00 -4.368670121e+00 3.58 -4.295615702e+00 -4.295615702e+00 3.60 -4.222790896e+00 -4.222790896e+00 3.62 -4.150250992e+00 -4.150250992e+00 3.64 -4.078047625e+00 -4.078047625e+00 3.66 -4.006228949e+00 -4.006228949e+00 3.68 -3.934839791e+00 -3.934839791e+00 3.70 -3.863921813e+00 -3.863921813e+00 3.72 -3.793513658e+00 -3.793513658e+00 3.74 -3.723651096e+00 -3.723651096e+00 3.76 -3.654367156e+00 -3.654367156e+00 3.78 -3.585692260e+00 -3.585692260e+00 3.80 -3.517654353e+00 -3.517654353e+00 3.82 -3.450279015e+00 -3.450279015e+00 3.84 -3.383589585e+00 -3.383589585e+00 3.86 -3.317607267e+00 -3.317607267e+00 3.88 -3.252351238e+00 -3.252351238e+00 3.90 -3.187838750e+00 -3.187838750e+00 3.92 -3.124085227e+00 -3.124085227e+00 3.94 -3.061104360e+00 -3.061104360e+00 3.96 -2.998908193e+00 -2.998908193e+00 3.98 -2.937507212e+00 -2.937507212e+00 4.00 -2.876910426e+00 -2.876910426e+00 4.02 -2.817125445e+00 -2.817125445e+00 4.04 -2.758158557e+00 -2.758158557e+00 4.06 -2.700014796e+00 -2.700014796e+00 4.08 -2.642698017e+00 -2.642698017e+00 4.10 -2.586210954e+00 -2.586210954e+00 4.12 -2.530555292e+00 -2.530555292e+00 4.14 -2.475731718e+00 -2.475731718e+00 4.16 -2.421739987e+00 -2.421739987e+00 4.18 -2.368578970e+00 -2.368578970e+00 4.20 -2.316246713e+00 -2.316246713e+00 4.22 -2.264740481e+00 -2.264740481e+00 4.24 -2.214056813e+00 -2.214056813e+00 4.26 -2.163395836e+00 -2.163395836e+00 4.28 -2.096412250e+00 -2.096412250e+00 4.30 -1.964308236e+00 -1.964308236e+00 4.32 -1.733744421e+00 -1.733744421e+00 4.34 -1.630391217e+00 -1.630391217e+00 4.36 -1.589794499e+00 -1.589794499e+00 4.38 -1.549898188e+00 -1.549898188e+00 4.40 -1.510694225e+00 -1.510694225e+00 4.42 -1.472174222e+00 -1.472174222e+00 4.44 -1.434329483e+00 -1.434329483e+00 4.46 -1.397151042e+00 -1.397151042e+00 4.48 -1.360629686e+00 -1.360629686e+00 4.50 -1.324755987e+00 -1.324755987e+00 4.52 -1.289520328e+00 -1.289520328e+00 4.54 -1.254912928e+00 -1.254912928e+00 4.56 -1.220923871e+00 -1.220923871e+00 4.58 -1.187543128e+00 -1.187543128e+00 4.60 -1.154760585e+00 -1.154760585e+00 4.62 -1.122566063e+00 -1.122566063e+00 4.64 -1.090949347e+00 -1.090949347e+00 4.66 -1.059900205e+00 -1.059900205e+00 4.68 -1.029408416e+00 -1.029408416e+00 4.70 -9.994637870e-01 -9.994637870e-01 4.72 -9.700561819e-01 -9.700561819e-01 4.74 -9.411755397e-01 -9.411755397e-01 4.76 -9.128118997e-01 -9.128118997e-01 4.78 -8.849554224e-01 -8.849554224e-01 4.80 -8.575964129e-01 -8.575964129e-01 4.82 -8.307253426e-01 -8.307253426e-01 4.84 -8.043328717e-01 -8.043328717e-01 4.86 -7.784098714e-01 -7.784098714e-01 4.88 -7.529474456e-01 -7.529474456e-01 4.90 -7.279369533e-01 -7.279369533e-01 4.92 -7.025074754e-01 -7.025074754e-01 4.94 -6.658077214e-01 -6.658077214e-01 4.96 -5.838509867e-01 -5.838509867e-01 4.98 -3.692306738e-01 -3.692306738e-01 5.00 -7.680572823e-22 -7.673123738e-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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