# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2024--Nitol-M-S-Echeverria-M-J-Dang-K-et-al--V-Nb-Ta-Ti-Zr # implementation = 2024--Nitol-M-S--V-Nb-Ta-Ti-Zr--LAMMPS--ipr1 # composition = TaTiZr2 # 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 2024-03-01 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 nan nan 1.00 nan nan 1.02 nan nan 1.04 nan nan 1.06 nan nan 1.08 nan nan 1.10 nan nan 1.12 1.833216165e+02 1.833216165e+02 1.14 1.747413665e+02 1.747413665e+02 1.16 1.665185233e+02 1.665185233e+02 1.18 1.586387852e+02 1.586387852e+02 1.20 1.510884281e+02 1.510884281e+02 1.22 1.438542808e+02 1.438542808e+02 1.24 1.369237017e+02 1.369237017e+02 1.26 1.302845567e+02 1.302845567e+02 1.28 1.239251973e+02 1.239251973e+02 1.30 1.178344412e+02 1.178344412e+02 1.32 1.120015518e+02 1.120015518e+02 1.34 1.064162207e+02 1.064162207e+02 1.36 1.010685489e+02 1.010685489e+02 1.38 9.594903101e+01 9.594903101e+01 1.40 9.104853811e+01 9.104853811e+01 1.42 8.635830280e+01 8.635830280e+01 1.44 8.186990430e+01 8.186990430e+01 1.46 7.757525425e+01 7.757525425e+01 1.48 7.346658327e+01 7.346658327e+01 1.50 6.953642795e+01 6.953642795e+01 1.52 6.577761855e+01 6.577761855e+01 1.54 6.218326710e+01 6.218326710e+01 1.56 5.874675611e+01 5.874675611e+01 1.58 5.546172770e+01 5.546172770e+01 1.60 5.232207322e+01 5.232207322e+01 1.62 4.932192329e+01 4.932192329e+01 1.64 4.645563832e+01 4.645563832e+01 1.66 4.371779934e+01 4.371779934e+01 1.68 4.110319928e+01 4.110319928e+01 1.70 3.860683461e+01 3.860683461e+01 1.72 3.622389727e+01 3.622389727e+01 1.74 3.394976703e+01 3.394976703e+01 1.76 3.178000406e+01 3.178000406e+01 1.78 2.971034193e+01 2.971034193e+01 1.80 2.773668075e+01 2.773668075e+01 1.82 2.585508070e+01 2.585508070e+01 1.84 2.406175582e+01 2.406175582e+01 1.86 2.235306797e+01 2.235306797e+01 1.88 2.072552113e+01 2.072552113e+01 1.90 1.917575586e+01 1.917575586e+01 1.92 1.770054402e+01 1.770054402e+01 1.94 1.629678370e+01 1.629678370e+01 1.96 1.496149432e+01 1.496149432e+01 1.98 1.369181199e+01 1.369181199e+01 2.00 1.248498496e+01 1.248498496e+01 2.02 1.133836935e+01 1.133836935e+01 2.04 1.024942497e+01 1.024942497e+01 2.06 9.215711374e+00 9.215711374e+00 2.08 8.234883983e+00 8.234883983e+00 2.10 7.304690442e+00 7.304690442e+00 2.12 6.422967079e+00 6.422967079e+00 2.14 5.587635503e+00 5.587635503e+00 2.16 4.796699343e+00 4.796699343e+00 2.18 4.048241110e+00 4.048241110e+00 2.20 3.340419181e+00 3.340419181e+00 2.22 2.671464896e+00 2.671464896e+00 2.24 2.039679772e+00 2.039679772e+00 2.26 1.443432821e+00 1.443432821e+00 2.28 8.811579725e-01 8.811579725e-01 2.30 3.513515920e-01 3.513515920e-01 2.32 -1.474299021e-01 -1.474299021e-01 2.34 -6.165723354e-01 -6.165723354e-01 2.36 -1.057405980e+00 -1.057405980e+00 2.38 -1.471207682e+00 -1.471207682e+00 2.40 -1.859202899e+00 -1.859202899e+00 2.42 -2.222567667e+00 -2.222567667e+00 2.44 -2.562430493e+00 -2.562430493e+00 2.46 -2.879874168e+00 -2.879874168e+00 2.48 -3.175937524e+00 -3.175937524e+00 2.50 -3.451617112e+00 -3.451617112e+00 2.52 -3.707868827e+00 -3.707868827e+00 2.54 -3.945609466e+00 -3.945609466e+00 2.56 -4.165718226e+00 -4.165718226e+00 2.58 -4.369038155e+00 -4.369038155e+00 2.60 -4.556377536e+00 -4.556377536e+00 2.62 -4.728511230e+00 -4.728511230e+00 2.64 -4.886181959e+00 -4.886181959e+00 2.66 -5.030101548e+00 -5.030101548e+00 2.68 -5.160952120e+00 -5.160952120e+00 2.70 -5.279387242e+00 -5.279387242e+00 2.72 -5.386033028e+00 -5.386033028e+00 2.74 -5.481489211e+00 -5.481489211e+00 2.76 -5.566330157e+00 -5.566330157e+00 2.78 -5.641105859e+00 -5.641105859e+00 2.80 -5.706342882e+00 -5.706342882e+00 2.82 -5.762545275e+00 -5.762545275e+00 2.84 -5.810195456e+00 -5.810195456e+00 2.86 -5.849755051e+00 -5.849755051e+00 2.88 -5.881665716e+00 -5.881665716e+00 2.90 -5.906349913e+00 -5.906349913e+00 2.92 -5.924211672e+00 -5.924211672e+00 2.94 -5.935637314e+00 -5.935637314e+00 2.96 -5.940996150e+00 -5.940996150e+00 2.98 -5.940641154e+00 -5.940641154e+00 3.00 -5.934909611e+00 -5.934909611e+00 3.02 -5.924123742e+00 -5.924123742e+00 3.04 -5.908591301e+00 -5.908591301e+00 3.06 -5.888606153e+00 -5.888606153e+00 3.08 -5.864448833e+00 -5.864448833e+00 3.10 -5.836387076e+00 -5.836387076e+00 3.12 -5.804676333e+00 -5.804676333e+00 3.14 -5.769560266e+00 -5.769560266e+00 3.16 -5.731271228e+00 -5.731271228e+00 3.18 -5.690030716e+00 -5.690030716e+00 3.20 -5.646049813e+00 -5.646049813e+00 3.22 -5.599529615e+00 -5.599529615e+00 3.24 -5.550661638e+00 -5.550661638e+00 3.26 -5.499628210e+00 -5.499628210e+00 3.28 -5.446602848e+00 -5.446602848e+00 3.30 -5.391750624e+00 -5.391750624e+00 3.32 -5.335228510e+00 -5.335228510e+00 3.34 -5.277185719e+00 -5.277185719e+00 3.36 -5.217764026e+00 -5.217764026e+00 3.38 -5.157098078e+00 -5.157098078e+00 3.40 -5.095315694e+00 -5.095315694e+00 3.42 -5.032538152e+00 -5.032538152e+00 3.44 -4.968880467e+00 -4.968880467e+00 3.46 -4.904451653e+00 -4.904451653e+00 3.48 -4.839354981e+00 -4.839354981e+00 3.50 -4.773688226e+00 -4.773688226e+00 3.52 -4.707543900e+00 -4.707543900e+00 3.54 -4.641009478e+00 -4.641009478e+00 3.56 -4.574167621e+00 -4.574167621e+00 3.58 -4.507096380e+00 -4.507096380e+00 3.60 -4.439869401e+00 -4.439869401e+00 3.62 -4.372552901e+00 -4.372552901e+00 3.64 -4.304558793e+00 -4.304558793e+00 3.66 -4.233048400e+00 -4.233048400e+00 3.68 -4.162644315e+00 -4.162644315e+00 3.70 -4.096011134e+00 -4.096011134e+00 3.72 -4.029563692e+00 -4.029563692e+00 3.74 -3.963350458e+00 -3.963350458e+00 3.76 -3.897416830e+00 -3.897416830e+00 3.78 -3.831805274e+00 -3.831805274e+00 3.80 -3.766555463e+00 -3.766555463e+00 3.82 -3.701704399e+00 -3.701704399e+00 3.84 -3.637286541e+00 -3.637286541e+00 3.86 -3.573333922e+00 -3.573333922e+00 3.88 -3.509876263e+00 -3.509876263e+00 3.90 -3.446941082e+00 -3.446941082e+00 3.92 -3.384553799e+00 -3.384553799e+00 3.94 -3.322737839e+00 -3.322737839e+00 3.96 -3.261514724e+00 -3.261514724e+00 3.98 -3.200904172e+00 -3.200904172e+00 4.00 -3.140924179e+00 -3.140924179e+00 4.02 -3.081591110e+00 -3.081591110e+00 4.04 -3.022919781e+00 -3.022919781e+00 4.06 -2.964923532e+00 -2.964923532e+00 4.08 -2.907614310e+00 -2.907614310e+00 4.10 -2.851002736e+00 -2.851002736e+00 4.12 -2.795098177e+00 -2.795098177e+00 4.14 -2.739908810e+00 -2.739908810e+00 4.16 -2.685441689e+00 -2.685441689e+00 4.18 -2.631702805e+00 -2.631702805e+00 4.20 -2.578697143e+00 -2.578697143e+00 4.22 -2.526428741e+00 -2.526428741e+00 4.24 -2.474900742e+00 -2.474900742e+00 4.26 -2.424115446e+00 -2.424115446e+00 4.28 -2.374074359e+00 -2.374074359e+00 4.30 -2.324778243e+00 -2.324778243e+00 4.32 -2.276227158e+00 -2.276227158e+00 4.34 -2.228420507e+00 -2.228420507e+00 4.36 -2.181357077e+00 -2.181357077e+00 4.38 -2.135035080e+00 -2.135035080e+00 4.40 -2.089452191e+00 -2.089452191e+00 4.42 -2.044605582e+00 -2.044605582e+00 4.44 -2.000491962e+00 -2.000491962e+00 4.46 -1.957107603e+00 -1.957107603e+00 4.48 -1.914448378e+00 -1.914448378e+00 4.50 -1.872509789e+00 -1.872509789e+00 4.52 -1.831286996e+00 -1.831286996e+00 4.54 -1.790774843e+00 -1.790774843e+00 4.56 -1.750967886e+00 -1.750967886e+00 4.58 -1.711860418e+00 -1.711860418e+00 4.60 -1.673446491e+00 -1.673446491e+00 4.62 -1.635719937e+00 -1.635719937e+00 4.64 -1.598674392e+00 -1.598674392e+00 4.66 -1.562303315e+00 -1.562303315e+00 4.68 -1.526600004e+00 -1.526600004e+00 4.70 -1.491557613e+00 -1.491557613e+00 4.72 -1.457169172e+00 -1.457169172e+00 4.74 -1.423427596e+00 -1.423427596e+00 4.76 -1.390325704e+00 -1.390325704e+00 4.78 -1.357856225e+00 -1.357856225e+00 4.80 -1.326011813e+00 -1.326011813e+00 4.82 -1.294785058e+00 -1.294785058e+00 4.84 -1.264168491e+00 -1.264168491e+00 4.86 -1.234154592e+00 -1.234154592e+00 4.88 -1.204735799e+00 -1.204735799e+00 4.90 -1.175904511e+00 -1.175904511e+00 4.92 -1.147653097e+00 -1.147653097e+00 4.94 -1.119973891e+00 -1.119973891e+00 4.96 -1.092859206e+00 -1.092859206e+00 4.98 -1.066301325e+00 -1.066301325e+00 5.00 -1.040292513e+00 -1.040292513e+00 5.02 -1.014825010e+00 -1.014825010e+00 5.04 -9.898910392e-01 -9.898910392e-01 5.06 -9.654828005e-01 -9.654828005e-01 5.08 -9.415924768e-01 -9.415924768e-01 5.10 -9.182122326e-01 -9.182122326e-01 5.12 -8.953398411e-01 -8.953398411e-01 5.14 -8.733739778e-01 -8.733739778e-01 5.16 -8.527745240e-01 -8.527745240e-01 5.18 -8.211210669e-01 -8.211210669e-01 5.20 -7.801293191e-01 -7.801293191e-01 5.22 -7.619595947e-01 -7.619595947e-01 5.24 -7.441453170e-01 -7.441453170e-01 5.26 -7.266810491e-01 -7.266810491e-01 5.28 -7.095614142e-01 -7.095614142e-01 5.30 -6.927810980e-01 -6.927810980e-01 5.32 -6.763348514e-01 -6.763348514e-01 5.34 -6.602174921e-01 -6.602174921e-01 5.36 -6.444239067e-01 -6.444239067e-01 5.38 -6.289490520e-01 -6.289490520e-01 5.40 -6.137879560e-01 -6.137879560e-01 5.42 -5.989357187e-01 -5.989357187e-01 5.44 -5.843875128e-01 -5.843875128e-01 5.46 -5.701385834e-01 -5.701385834e-01 5.48 -5.561842479e-01 -5.561842479e-01 5.50 -5.425198956e-01 -5.425198956e-01 5.52 -5.291409864e-01 -5.291409864e-01 5.54 -5.160430499e-01 -5.160430499e-01 5.56 -5.032216831e-01 -5.032216831e-01 5.58 -4.906725490e-01 -4.906725490e-01 5.60 -4.783913739e-01 -4.783913739e-01 5.62 -4.663739446e-01 -4.663739446e-01 5.64 -4.546161058e-01 -4.546161058e-01 5.66 -4.431137561e-01 -4.431137561e-01 5.68 -4.318628450e-01 -4.318628450e-01 5.70 -4.208593688e-01 -4.208593688e-01 5.72 -4.100993665e-01 -4.100993665e-01 5.74 -3.995789157e-01 -3.995789157e-01 5.76 -3.892941285e-01 -3.892941285e-01 5.78 -3.792411463e-01 -3.792411463e-01 5.80 -3.694161366e-01 -3.694161366e-01 5.82 -3.598152876e-01 -3.598152876e-01 5.84 -3.504348046e-01 -3.504348046e-01 5.86 -3.412709055e-01 -3.412709055e-01 5.88 -3.323198175e-01 -3.323198175e-01 5.90 -3.235777731e-01 -3.235777731e-01 5.92 -3.148064300e-01 -3.148064300e-01 5.94 -3.029276199e-01 -3.029276199e-01 5.96 -2.754402852e-01 -2.754402852e-01 5.98 -1.859076398e-01 -1.859076398e-01 6.00 -5.141817518e-22 -5.151364998e-22