# 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 = Ta2TiZr # 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 5.000451490e+02 5.000451490e+02 1.00 4.744929111e+02 4.744929111e+02 1.02 4.501466212e+02 4.501466212e+02 1.04 4.269520469e+02 4.269520469e+02 1.06 4.048573078e+02 4.048573078e+02 1.08 3.838127772e+02 3.838127772e+02 1.10 3.637709865e+02 3.637709865e+02 1.12 3.446865344e+02 3.446865344e+02 1.14 3.265159996e+02 3.265159996e+02 1.16 3.092178572e+02 3.092178572e+02 1.18 2.927523982e+02 2.927523982e+02 1.20 2.770816528e+02 2.770816528e+02 1.22 2.621693163e+02 2.621693163e+02 1.24 2.479806784e+02 2.479806784e+02 1.26 2.344825558e+02 2.344825558e+02 1.28 2.216432267e+02 2.216432267e+02 1.30 2.094323685e+02 2.094323685e+02 1.32 1.978209985e+02 1.978209985e+02 1.34 1.867814160e+02 1.867814160e+02 1.36 1.762871482e+02 1.762871482e+02 1.38 1.663128968e+02 1.663128968e+02 1.40 1.568344880e+02 1.568344880e+02 1.42 1.478288243e+02 1.478288243e+02 1.44 1.392738380e+02 1.392738380e+02 1.46 1.311484467e+02 1.311484467e+02 1.48 1.234325114e+02 1.234325114e+02 1.50 1.161067950e+02 1.161067950e+02 1.52 1.091529238e+02 1.091529238e+02 1.54 1.025533499e+02 1.025533499e+02 1.56 9.629131565e+01 9.629131565e+01 1.58 9.035081895e+01 9.035081895e+01 1.60 8.471658072e+01 8.471658072e+01 1.62 7.937401327e+01 7.937401327e+01 1.64 7.430919023e+01 7.430919023e+01 1.66 6.950881762e+01 6.950881762e+01 1.68 6.496020623e+01 6.496020623e+01 1.70 6.065124517e+01 6.065124517e+01 1.72 5.657037642e+01 5.657037642e+01 1.74 5.270657067e+01 5.270657067e+01 1.76 4.904930402e+01 4.904930402e+01 1.78 4.558853567e+01 4.558853567e+01 1.80 4.231468672e+01 4.231468672e+01 1.82 3.921861969e+01 3.921861969e+01 1.84 3.629161900e+01 3.629161900e+01 1.86 3.352537233e+01 3.352537233e+01 1.88 3.091195267e+01 3.091195267e+01 1.90 2.844380122e+01 2.844380122e+01 1.92 2.611371100e+01 2.611371100e+01 1.94 2.391481118e+01 2.391481118e+01 1.96 2.184055202e+01 2.184055202e+01 1.98 1.988469060e+01 1.988469060e+01 2.00 1.804127697e+01 1.804127697e+01 2.02 1.630464109e+01 1.630464109e+01 2.04 1.466938021e+01 1.466938021e+01 2.06 1.313034681e+01 1.313034681e+01 2.08 1.168263717e+01 1.168263717e+01 2.10 1.032158030e+01 1.032158030e+01 2.12 9.042727390e+00 9.042727390e+00 2.14 7.841841804e+00 7.841841804e+00 2.16 6.714889389e+00 6.714889389e+00 2.18 5.658029296e+00 5.658029296e+00 2.20 4.667605157e+00 4.667605157e+00 2.22 3.740136662e+00 3.740136662e+00 2.24 2.872311519e+00 2.872311519e+00 2.26 2.060977742e+00 2.060977742e+00 2.28 1.303136296e+00 1.303136296e+00 2.30 5.959340681e-01 5.959340681e-01 2.32 -6.334286864e-02 -6.334286864e-02 2.34 -6.772756723e-01 -6.772756723e-01 2.36 -1.248318875e+00 -1.248318875e+00 2.38 -1.778806261e+00 -1.778806261e+00 2.40 -2.270956464e+00 -2.270956464e+00 2.42 -2.726878333e+00 -2.726878333e+00 2.44 -3.148576055e+00 -3.148576055e+00 2.46 -3.537954035e+00 -3.537954035e+00 2.48 -3.896821582e+00 -3.896821582e+00 2.50 -4.226897366e+00 -4.226897366e+00 2.52 -4.529813681e+00 -4.529813681e+00 2.54 -4.807120517e+00 -4.807120517e+00 2.56 -5.060289450e+00 -5.060289450e+00 2.58 -5.290717520e+00 -5.290717520e+00 2.60 -5.499740352e+00 -5.499740352e+00 2.62 -5.688639102e+00 -5.688639102e+00 2.64 -5.858628421e+00 -5.858628421e+00 2.66 -6.010858439e+00 -6.010858439e+00 2.68 -6.146417961e+00 -6.146417961e+00 2.70 -6.266337531e+00 -6.266337531e+00 2.72 -6.371592338e+00 -6.371592338e+00 2.74 -6.463104985e+00 -6.463104985e+00 2.76 -6.541748134e+00 -6.541748134e+00 2.78 -6.608347015e+00 -6.608347015e+00 2.80 -6.663681819e+00 -6.663681819e+00 2.82 -6.708489991e+00 -6.708489991e+00 2.84 -6.743459653e+00 -6.743459653e+00 2.86 -6.769208688e+00 -6.769208688e+00 2.88 -6.786316020e+00 -6.786316020e+00 2.90 -6.795331911e+00 -6.795331911e+00 2.92 -6.796779221e+00 -6.796779221e+00 2.94 -6.791154631e+00 -6.791154631e+00 2.96 -6.778929801e+00 -6.778929801e+00 2.98 -6.760552495e+00 -6.760552495e+00 3.00 -6.736458576e+00 -6.736458576e+00 3.02 -6.707094558e+00 -6.707094558e+00 3.04 -6.672887316e+00 -6.672887316e+00 3.06 -6.634238043e+00 -6.634238043e+00 3.08 -6.591523619e+00 -6.591523619e+00 3.10 -6.545097910e+00 -6.545097910e+00 3.12 -6.495292991e+00 -6.495292991e+00 3.14 -6.442420320e+00 -6.442420320e+00 3.16 -6.386771854e+00 -6.386771854e+00 3.18 -6.328621100e+00 -6.328621100e+00 3.20 -6.268224125e+00 -6.268224125e+00 3.22 -6.205820510e+00 -6.205820510e+00 3.24 -6.141634258e+00 -6.141634258e+00 3.26 -6.075874654e+00 -6.075874654e+00 3.28 -6.008737087e+00 -6.008737087e+00 3.30 -5.940403826e+00 -5.940403826e+00 3.32 -5.871044756e+00 -5.871044756e+00 3.34 -5.800818083e+00 -5.800818083e+00 3.36 -5.729870994e+00 -5.729870994e+00 3.38 -5.658340291e+00 -5.658340291e+00 3.40 -5.586352991e+00 -5.586352991e+00 3.42 -5.514026887e+00 -5.514026887e+00 3.44 -5.441471093e+00 -5.441471093e+00 3.46 -5.368786548e+00 -5.368786548e+00 3.48 -5.296066507e+00 -5.296066507e+00 3.50 -5.223396989e+00 -5.223396989e+00 3.52 -5.150857220e+00 -5.150857220e+00 3.54 -5.078520040e+00 -5.078520040e+00 3.56 -5.006452289e+00 -5.006452289e+00 3.58 -4.934715182e+00 -4.934715182e+00 3.60 -4.863364652e+00 -4.863364652e+00 3.62 -4.792451682e+00 -4.792451682e+00 3.64 -4.722022615e+00 -4.722022615e+00 3.66 -4.652119451e+00 -4.652119451e+00 3.68 -4.582780125e+00 -4.582780125e+00 3.70 -4.514038770e+00 -4.514038770e+00 3.72 -4.445925965e+00 -4.445925965e+00 3.74 -4.378468970e+00 -4.378468970e+00 3.76 -4.311691951e+00 -4.311691951e+00 3.78 -4.245616183e+00 -4.245616183e+00 3.80 -4.180260254e+00 -4.180260254e+00 3.82 -4.115640248e+00 -4.115640248e+00 3.84 -4.051769919e+00 -4.051769919e+00 3.86 -3.988660861e+00 -3.988660861e+00 3.88 -3.926322659e+00 -3.926322659e+00 3.90 -3.864763039e+00 -3.864763039e+00 3.92 -3.803988006e+00 -3.803988006e+00 3.94 -3.744001972e+00 -3.744001972e+00 3.96 -3.684807879e+00 -3.684807879e+00 3.98 -3.626407317e+00 -3.626407317e+00 4.00 -3.568800626e+00 -3.568800626e+00 4.02 -3.511987005e+00 -3.511987005e+00 4.04 -3.455964600e+00 -3.455964600e+00 4.06 -3.400730598e+00 -3.400730598e+00 4.08 -3.346281310e+00 -3.346281310e+00 4.10 -3.292612249e+00 -3.292612249e+00 4.12 -3.239718203e+00 -3.239718203e+00 4.14 -3.187593306e+00 -3.187593306e+00 4.16 -3.136231102e+00 -3.136231102e+00 4.18 -3.085624603e+00 -3.085624603e+00 4.20 -3.035766349e+00 -3.035766349e+00 4.22 -2.986648459e+00 -2.986648459e+00 4.24 -2.938262680e+00 -2.938262680e+00 4.26 -2.889445166e+00 -2.889445166e+00 4.28 -2.816629139e+00 -2.816629139e+00 4.30 -2.651835639e+00 -2.651835639e+00 4.32 -2.356319726e+00 -2.356319726e+00 4.34 -2.236266261e+00 -2.236266261e+00 4.36 -2.200529304e+00 -2.200529304e+00 4.38 -2.165349121e+00 -2.165349121e+00 4.40 -2.130716059e+00 -2.130716059e+00 4.42 -2.096620462e+00 -2.096620462e+00 4.44 -2.063052692e+00 -2.063052692e+00 4.46 -2.030003140e+00 -2.030003140e+00 4.48 -1.997462242e+00 -1.997462242e+00 4.50 -1.965420494e+00 -1.965420494e+00 4.52 -1.933868458e+00 -1.933868458e+00 4.54 -1.902796779e+00 -1.902796779e+00 4.56 -1.872196191e+00 -1.872196191e+00 4.58 -1.842057524e+00 -1.842057524e+00 4.60 -1.812371715e+00 -1.812371715e+00 4.62 -1.783129813e+00 -1.783129813e+00 4.64 -1.754322986e+00 -1.754322986e+00 4.66 -1.725942525e+00 -1.725942525e+00 4.68 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