# 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 = HfNbTa2 # 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 1.632015314e+03 1.632015314e+03 1.00 1.535216396e+03 1.535216396e+03 1.02 1.443803744e+03 1.443803744e+03 1.04 1.357492621e+03 1.357492621e+03 1.06 1.276012692e+03 1.276012692e+03 1.08 1.199107323e+03 1.199107323e+03 1.10 1.126532914e+03 1.126532914e+03 1.12 1.058058258e+03 1.058058258e+03 1.14 9.934639382e+02 9.934639382e+02 1.16 9.325417494e+02 9.325417494e+02 1.18 8.750941459e+02 8.750941459e+02 1.20 8.209337190e+02 8.209337190e+02 1.22 7.698826959e+02 7.698826959e+02 1.24 7.217724650e+02 7.217724650e+02 1.26 6.764431228e+02 6.764431228e+02 1.28 6.337430421e+02 6.337430421e+02 1.30 5.935284618e+02 5.935284618e+02 1.32 5.556630954e+02 5.556630954e+02 1.34 5.200177588e+02 5.200177588e+02 1.36 4.864700162e+02 4.864700162e+02 1.38 4.549038422e+02 4.549038422e+02 1.40 4.252093010e+02 4.252093010e+02 1.42 3.972822409e+02 3.972822409e+02 1.44 3.710240030e+02 3.710240030e+02 1.46 3.463411449e+02 3.463411449e+02 1.48 3.231451772e+02 3.231451772e+02 1.50 3.013523125e+02 3.013523125e+02 1.52 2.808832278e+02 2.808832278e+02 1.54 2.616628373e+02 2.616628373e+02 1.56 2.436200764e+02 2.436200764e+02 1.58 2.266876975e+02 2.266876975e+02 1.60 2.108020738e+02 2.108020738e+02 1.62 1.959030145e+02 1.959030145e+02 1.64 1.819335880e+02 1.819335880e+02 1.66 1.688399546e+02 1.688399546e+02 1.68 1.565712064e+02 1.565712064e+02 1.70 1.450792164e+02 1.450792164e+02 1.72 1.343184938e+02 1.343184938e+02 1.74 1.242460475e+02 1.242460475e+02 1.76 1.148212557e+02 1.148212557e+02 1.78 1.060057424e+02 1.060057424e+02 1.80 9.776326024e+01 9.776326024e+01 1.82 9.005957816e+01 9.005957816e+01 1.84 8.286237594e+01 8.286237594e+01 1.86 7.614114336e+01 7.614114336e+01 1.88 6.986708437e+01 6.986708437e+01 1.90 6.401302645e+01 6.401302645e+01 1.92 5.855333429e+01 5.855333429e+01 1.94 5.346382785e+01 5.346382785e+01 1.96 4.872170470e+01 4.872170470e+01 1.98 4.430546608e+01 4.430546608e+01 2.00 4.019484691e+01 4.019484691e+01 2.02 3.637074950e+01 3.637074950e+01 2.04 3.281518039e+01 3.281518039e+01 2.06 2.951119052e+01 2.951119052e+01 2.08 2.644281852e+01 2.644281852e+01 2.10 2.359503682e+01 2.359503682e+01 2.12 2.095370059e+01 2.095370059e+01 2.14 1.850549938e+01 1.850549938e+01 2.16 1.623791112e+01 1.623791112e+01 2.18 1.413915866e+01 1.413915866e+01 2.20 1.219816849e+01 1.219816849e+01 2.22 1.040453164e+01 1.040453164e+01 2.24 8.748466635e+00 8.748466635e+00 2.26 7.220784379e+00 7.220784379e+00 2.28 5.812854881e+00 5.812854881e+00 2.30 4.516575796e+00 4.516575796e+00 2.32 3.324342528e+00 3.324342528e+00 2.34 2.229020018e+00 2.229020018e+00 2.36 1.223915994e+00 1.223915994e+00 2.38 3.027556124e-01 3.027556124e-01 2.40 -5.403413357e-01 -5.403413357e-01 2.42 -1.310880023e+00 -1.310880023e+00 2.44 -2.014015998e+00 -2.014015998e+00 2.46 -2.654576623e+00 -2.654576623e+00 2.48 -3.237080221e+00 -3.237080221e+00 2.50 -3.765754151e+00 -3.765754151e+00 2.52 -4.244551887e+00 -4.244551887e+00 2.54 -4.677169210e+00 -4.677169210e+00 2.56 -5.067059467e+00 -5.067059467e+00 2.58 -5.417448606e+00 -5.417448606e+00 2.60 -5.731352523e+00 -5.731352523e+00 2.62 -6.011586874e+00 -6.011586874e+00 2.64 -6.260777133e+00 -6.260777133e+00 2.66 -6.481370164e+00 -6.481370164e+00 2.68 -6.675645125e+00 -6.675645125e+00 2.70 -6.845723800e+00 -6.845723800e+00 2.72 -6.993580322e+00 -6.993580322e+00 2.74 -7.121050342e+00 -7.121050342e+00 2.76 -7.229839467e+00 -7.229839467e+00 2.78 -7.321528047e+00 -7.321528047e+00 2.80 -7.397580139e+00 -7.397580139e+00 2.82 -7.459353822e+00 -7.459353822e+00 2.84 -7.508108037e+00 -7.508108037e+00 2.86 -7.545008967e+00 -7.545008967e+00 2.88 -7.571135849e+00 -7.571135849e+00 2.90 -7.587458670e+00 -7.587458670e+00 2.92 -7.594819301e+00 -7.594819301e+00 2.94 -7.593993532e+00 -7.593993532e+00 2.96 -7.585702443e+00 -7.585702443e+00 2.98 -7.570609397e+00 -7.570609397e+00 3.00 -7.549284382e+00 -7.549284382e+00 3.02 -7.522238706e+00 -7.522238706e+00 3.04 -7.489949868e+00 -7.489949868e+00 3.06 -7.452863793e+00 -7.452863793e+00 3.08 -7.411397014e+00 -7.411397014e+00 3.10 -7.365937659e+00 -7.365937659e+00 3.12 -7.316847820e+00 -7.316847820e+00 3.14 -7.264464974e+00 -7.264464974e+00 3.16 -7.209103485e+00 -7.209103485e+00 3.18 -7.151056031e+00 -7.151056031e+00 3.20 -7.090594944e+00 -7.090594944e+00 3.22 -7.027973475e+00 -7.027973475e+00 3.24 -6.963426984e+00 -6.963426984e+00 3.26 -6.897174069e+00 -6.897174069e+00 3.28 -6.829417617e+00 -6.829417617e+00 3.30 -6.760345804e+00 -6.760345804e+00 3.32 -6.690133032e+00 -6.690133032e+00 3.34 -6.618940813e+00 -6.618940813e+00 3.36 -6.546918595e+00 -6.546918595e+00 3.38 -6.474204551e+00 -6.474204551e+00 3.40 -6.400926309e+00 -6.400926309e+00 3.42 -6.327201643e+00 -6.327201643e+00 3.44 -6.253139126e+00 -6.253139126e+00 3.46 -6.178838737e+00 -6.178838737e+00 3.48 -6.104392440e+00 -6.104392440e+00 3.50 -6.029884716e+00 -6.029884716e+00 3.52 -5.955393074e+00 -5.955393074e+00 3.54 -5.880988525e+00 -5.880988525e+00 3.56 -5.806736027e+00 -5.806736027e+00 3.58 -5.732694901e+00 -5.732694901e+00 3.60 -5.658919229e+00 -5.658919229e+00 3.62 -5.585458216e+00 -5.585458216e+00 3.64 -5.512356537e+00 -5.512356537e+00 3.66 -5.439654658e+00 -5.439654658e+00 3.68 -5.367389141e+00 -5.367389141e+00 3.70 -5.295592925e+00 -5.295592925e+00 3.72 -5.224295589e+00 -5.224295589e+00 3.74 -5.153523604e+00 -5.153523604e+00 3.76 -5.083300561e+00 -5.083300561e+00 3.78 -5.013647389e+00 -5.013647389e+00 3.80 -4.944582554e+00 -4.944582554e+00 3.82 -4.876122254e+00 -4.876122254e+00 3.84 -4.808280589e+00 -4.808280589e+00 3.86 -4.741069728e+00 -4.741069728e+00 3.88 -4.674500062e+00 -4.674500062e+00 3.90 -4.608580347e+00 -4.608580347e+00 3.92 -4.543317837e+00 -4.543317837e+00 3.94 -4.478718406e+00 -4.478718406e+00 3.96 -4.414786665e+00 -4.414786665e+00 3.98 -4.351526071e+00 -4.351526071e+00 4.00 -4.288939020e+00 -4.288939020e+00 4.02 -4.227026948e+00 -4.227026948e+00 4.04 -4.165790409e+00 -4.165790409e+00 4.06 -4.105229160e+00 -4.105229160e+00 4.08 -4.045342232e+00 -4.045342232e+00 4.10 -3.986127999e+00 -3.986127999e+00 4.12 -3.927584240e+00 -3.927584240e+00 4.14 -3.869708199e+00 -3.869708199e+00 4.16 -3.812496640e+00 -3.812496640e+00 4.18 -3.755945893e+00 -3.755945893e+00 4.20 -3.700051902e+00 -3.700051902e+00 4.22 -3.644810270e+00 -3.644810270e+00 4.24 -3.590216291e+00 -3.590216291e+00 4.26 -3.534605335e+00 -3.534605335e+00 4.28 -3.444015146e+00 -3.444015146e+00 4.30 -3.221220595e+00 -3.221220595e+00 4.32 -2.817079151e+00 -2.817079151e+00 4.34 -2.659679619e+00 -2.659679619e+00 4.36 -2.618000770e+00 -2.618000770e+00 4.38 -2.576864751e+00 -2.576864751e+00 4.40 -2.536264293e+00 -2.536264293e+00 4.42 -2.496192124e+00 -2.496192124e+00 4.44 -2.456640989e+00 -2.456640989e+00 4.46 -2.417603656e+00 -2.417603656e+00 4.48 -2.379072925e+00 -2.379072925e+00 4.50 -2.341041642e+00 -2.341041642e+00 4.52 -2.303502699e+00 -2.303502699e+00 4.54 -2.266449047e+00 -2.266449047e+00 4.56 -2.229873698e+00 -2.229873698e+00 4.58 -2.193769733e+00 -2.193769733e+00 4.60 -2.158130306e+00 -2.158130306e+00 4.62 -2.122948645e+00 -2.122948645e+00 4.64 -2.088218060e+00 -2.088218060e+00 4.66 -2.053931942e+00 -2.053931942e+00 4.68 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