# 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 = Hf2NbTi # 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 4.556403493e+02 4.556403493e+02 1.00 4.320185736e+02 4.320185736e+02 1.02 4.095426849e+02 4.095426849e+02 1.04 3.881588798e+02 3.881588798e+02 1.06 3.678158301e+02 3.678158301e+02 1.08 3.484645702e+02 3.484645702e+02 1.10 3.300583903e+02 3.300583903e+02 1.12 3.125527338e+02 3.125527338e+02 1.14 2.959051000e+02 2.959051000e+02 1.16 2.800749502e+02 2.800749502e+02 1.18 2.650236189e+02 2.650236189e+02 1.20 2.507142285e+02 2.507142285e+02 1.22 2.371116079e+02 2.371116079e+02 1.24 2.241822150e+02 2.241822150e+02 1.26 2.118940625e+02 2.118940625e+02 1.28 2.002166466e+02 2.002166466e+02 1.30 1.891208800e+02 1.891208800e+02 1.32 1.785790268e+02 1.785790268e+02 1.34 1.685646410e+02 1.685646410e+02 1.36 1.590525075e+02 1.590525075e+02 1.38 1.500185858e+02 1.500185858e+02 1.40 1.414399562e+02 1.414399562e+02 1.42 1.332947686e+02 1.332947686e+02 1.44 1.255621937e+02 1.255621937e+02 1.46 1.182223756e+02 1.182223756e+02 1.48 1.112563878e+02 1.112563878e+02 1.50 1.046461903e+02 1.046461903e+02 1.52 9.837458850e+01 9.837458850e+01 1.54 9.242519504e+01 9.242519504e+01 1.56 8.678239207e+01 8.678239207e+01 1.58 8.143129618e+01 8.143129618e+01 1.60 7.635772437e+01 7.635772437e+01 1.62 7.154816182e+01 7.154816182e+01 1.64 6.698973113e+01 6.698973113e+01 1.66 6.267016275e+01 6.267016275e+01 1.68 5.857776702e+01 5.857776702e+01 1.70 5.470140728e+01 5.470140728e+01 1.72 5.103047429e+01 5.103047429e+01 1.74 4.755486182e+01 4.755486182e+01 1.76 4.426494333e+01 4.426494333e+01 1.78 4.115154966e+01 4.115154966e+01 1.80 3.820594789e+01 3.820594789e+01 1.82 3.541982101e+01 3.541982101e+01 1.84 3.278524855e+01 3.278524855e+01 1.86 3.029468819e+01 3.029468819e+01 1.88 2.794095810e+01 2.794095810e+01 1.90 2.571722013e+01 2.571722013e+01 1.92 2.361696380e+01 2.361696380e+01 1.94 2.163399094e+01 2.163399094e+01 1.96 1.976240115e+01 1.976240115e+01 1.98 1.799657783e+01 1.799657783e+01 2.00 1.633117488e+01 1.633117488e+01 2.02 1.476110405e+01 1.476110405e+01 2.04 1.328152280e+01 1.328152280e+01 2.06 1.188782280e+01 1.188782280e+01 2.08 1.057561889e+01 1.057561889e+01 2.10 9.340738590e+00 9.340738590e+00 2.12 8.179212058e+00 8.179212058e+00 2.14 7.087262569e+00 7.087262569e+00 2.16 6.061297366e+00 6.061297366e+00 2.18 5.097898989e+00 5.097898989e+00 2.20 4.193816970e+00 4.193816970e+00 2.22 3.345959924e+00 3.345959924e+00 2.24 2.551388022e+00 2.551388022e+00 2.26 1.807305780e+00 1.807305780e+00 2.28 1.111055210e+00 1.111055210e+00 2.30 4.601092869e-01 4.601092869e-01 2.32 -1.479343035e-01 -1.479343035e-01 2.34 -7.153590957e-01 -7.153590957e-01 2.36 -1.244335517e+00 -1.244335517e+00 2.38 -1.736926297e+00 -1.736926297e+00 2.40 -2.195091614e+00 -2.195091614e+00 2.42 -2.620694006e+00 -2.620694006e+00 2.44 -3.015503058e+00 -3.015503058e+00 2.46 -3.381207226e+00 -3.381207226e+00 2.48 -3.719453554e+00 -3.719453554e+00 2.50 -4.031817385e+00 -4.031817385e+00 2.52 -4.319788254e+00 -4.319788254e+00 2.54 -4.584774472e+00 -4.584774472e+00 2.56 -4.828107494e+00 -4.828107494e+00 2.58 -5.051046048e+00 -5.051046048e+00 2.60 -5.254780061e+00 -5.254780061e+00 2.62 -5.440434354e+00 -5.440434354e+00 2.64 -5.609072159e+00 -5.609072159e+00 2.66 -5.761698439e+00 -5.761698439e+00 2.68 -5.899263032e+00 -5.899263032e+00 2.70 -6.022663628e+00 -6.022663628e+00 2.72 -6.132748586e+00 -6.132748586e+00 2.74 -6.230319603e+00 -6.230319603e+00 2.76 -6.316134229e+00 -6.316134229e+00 2.78 -6.390908163e+00 -6.390908163e+00 2.80 -6.455317553e+00 -6.455317553e+00 2.82 -6.510001213e+00 -6.510001213e+00 2.84 -6.555562654e+00 -6.555562654e+00 2.86 -6.592571991e+00 -6.592571991e+00 2.88 -6.621567761e+00 -6.621567761e+00 2.90 -6.643058631e+00 -6.643058631e+00 2.92 -6.657525022e+00 -6.657525022e+00 2.94 -6.665428716e+00 -6.665428716e+00 2.96 -6.667232368e+00 -6.667232368e+00 2.98 -6.663377499e+00 -6.663377499e+00 3.00 -6.654283643e+00 -6.654283643e+00 3.02 -6.640344291e+00 -6.640344291e+00 3.04 -6.621914961e+00 -6.621914961e+00 3.06 -6.599337285e+00 -6.599337285e+00 3.08 -6.572992493e+00 -6.572992493e+00 3.10 -6.543147333e+00 -6.543147333e+00 3.12 -6.510084825e+00 -6.510084825e+00 3.14 -6.474070360e+00 -6.474070360e+00 3.16 -6.435352061e+00 -6.435352061e+00 3.18 -6.394161826e+00 -6.394161826e+00 3.20 -6.350716314e+00 -6.350716314e+00 3.22 -6.305217865e+00 -6.305217865e+00 3.24 -6.257855381e+00 -6.257855381e+00 3.26 -6.208805141e+00 -6.208805141e+00 3.28 -6.158231584e+00 -6.158231584e+00 3.30 -6.106288033e+00 -6.106288033e+00 3.32 -6.053117388e+00 -6.053117388e+00 3.34 -5.998852772e+00 -5.998852772e+00 3.36 -5.943618144e+00 -5.943618144e+00 3.38 -5.887528867e+00 -5.887528867e+00 3.40 -5.830692258e+00 -5.830692258e+00 3.42 -5.773208089e+00 -5.773208089e+00 3.44 -5.715169070e+00 -5.715169070e+00 3.46 -5.656661298e+00 -5.656661298e+00 3.48 -5.597764682e+00 -5.597764682e+00 3.50 -5.538553337e+00 -5.538553337e+00 3.52 -5.479095963e+00 -5.479095963e+00 3.54 -5.419456195e+00 -5.419456195e+00 3.56 -5.359692932e+00 -5.359692932e+00 3.58 -5.299860648e+00 -5.299860648e+00 3.60 -5.240009687e+00 -5.240009687e+00 3.62 -5.180186529e+00 -5.180186529e+00 3.64 -5.120434055e+00 -5.120434055e+00 3.66 -5.060791783e+00 -5.060791783e+00 3.68 -5.001296094e+00 -5.001296094e+00 3.70 -4.941980446e+00 -4.941980446e+00 3.72 -4.882875573e+00 -4.882875573e+00 3.74 -4.824009668e+00 -4.824009668e+00 3.76 -4.765408561e+00 -4.765408561e+00 3.78 -4.707095881e+00 -4.707095881e+00 3.80 -4.649093210e+00 -4.649093210e+00 3.82 -4.591420223e+00 -4.591420223e+00 3.84 -4.534094828e+00 -4.534094828e+00 3.86 -4.477133284e+00 -4.477133284e+00 3.88 -4.420550326e+00 -4.420550326e+00 3.90 -4.364359271e+00 -4.364359271e+00 3.92 -4.308572117e+00 -4.308572117e+00 3.94 -4.253199647e+00 -4.253199647e+00 3.96 -4.198251512e+00 -4.198251512e+00 3.98 -4.143736316e+00 -4.143736316e+00 4.00 -4.089661697e+00 -4.089661697e+00 4.02 -4.036034394e+00 -4.036034394e+00 4.04 -3.982860322e+00 -3.982860322e+00 4.06 -3.930144630e+00 -3.930144630e+00 4.08 -3.877891760e+00 -3.877891760e+00 4.10 -3.826105507e+00 -3.826105507e+00 4.12 -3.774789065e+00 -3.774789065e+00 4.14 -3.723945076e+00 -3.723945076e+00 4.16 -3.673575677e+00 -3.673575677e+00 4.18 -3.623682538e+00 -3.623682538e+00 4.20 -3.574266904e+00 -3.574266904e+00 4.22 -3.525329625e+00 -3.525329625e+00 4.24 -3.476871196e+00 -3.476871196e+00 4.26 -3.427849437e+00 -3.427849437e+00 4.28 -3.356866265e+00 -3.356866265e+00 4.30 -3.197620562e+00 -3.197620562e+00 4.32 -2.890203904e+00 -2.890203904e+00 4.34 -2.759734191e+00 -2.759734191e+00 4.36 -2.723672469e+00 -2.723672469e+00 4.38 -2.688001510e+00 -2.688001510e+00 4.40 -2.652716922e+00 -2.652716922e+00 4.42 -2.617814335e+00 -2.617814335e+00 4.44 -2.583289407e+00 -2.583289407e+00 4.46 -2.549137836e+00 -2.549137836e+00 4.48 -2.515355361e+00 -2.515355361e+00 4.50 -2.481937772e+00 -2.481937772e+00 4.52 -2.448880916e+00 -2.448880916e+00 4.54 -2.416180697e+00 -2.416180697e+00 4.56 -2.383833082e+00 -2.383833082e+00 4.58 -2.351834105e+00 -2.351834105e+00 4.60 -2.320179869e+00 -2.320179869e+00 4.62 -2.288866545e+00 -2.288866545e+00 4.64 -2.257890380e+00 -2.257890380e+00 4.66 -2.227247691e+00 -2.227247691e+00 4.68 -2.196934871e+00 -2.196934871e+00 4.70 -2.166948387e+00 -2.166948387e+00 4.72 -2.137284779e+00 -2.137284779e+00 4.74 -2.107940664e+00 -2.107940664e+00 4.76 -2.078912731e+00 -2.078912731e+00 4.78 -2.050197743e+00 -2.050197743e+00 4.80 -2.021792537e+00 -2.021792537e+00 4.82 -1.993694019e+00 -1.993694019e+00 4.84 -1.965899167e+00 -1.965899167e+00 4.86 -1.938405029e+00 -1.938405029e+00 4.88 -1.911208719e+00 -1.911208719e+00 4.90 -1.884307418e+00 -1.884307418e+00 4.92 -1.853788803e+00 -1.853788803e+00 4.94 -1.769634919e+00 -1.769634919e+00 4.96 -1.497269141e+00 -1.497269141e+00 4.98 -8.430167505e-01 -8.430167505e-01 5.00 -7.210016546e-22 -7.208918473e-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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