# 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 = NbTa2Zr # 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 2.563843923e+02 2.563843923e+02 1.14 2.439450667e+02 2.439450667e+02 1.16 2.320414961e+02 2.320414961e+02 1.18 2.206520499e+02 2.206520499e+02 1.20 2.097559360e+02 2.097559360e+02 1.22 1.993331696e+02 1.993331696e+02 1.24 1.893645426e+02 1.893645426e+02 1.26 1.798315943e+02 1.798315943e+02 1.28 1.707165829e+02 1.707165829e+02 1.30 1.620024584e+02 1.620024584e+02 1.32 1.536728365e+02 1.536728365e+02 1.34 1.457119728e+02 1.457119728e+02 1.36 1.381047395e+02 1.381047395e+02 1.38 1.308366009e+02 1.308366009e+02 1.40 1.238935916e+02 1.238935916e+02 1.42 1.172622946e+02 1.172622946e+02 1.44 1.109298204e+02 1.109298204e+02 1.46 1.048837869e+02 1.048837869e+02 1.48 9.911230016e+01 9.911230016e+01 1.50 9.360393553e+01 9.360393553e+01 1.52 8.834772000e+01 8.834772000e+01 1.54 8.333311479e+01 8.333311479e+01 1.56 7.854999877e+01 7.854999877e+01 1.58 7.398865249e+01 7.398865249e+01 1.60 6.963974274e+01 6.963974274e+01 1.62 6.549430778e+01 6.549430778e+01 1.64 6.154374305e+01 6.154374305e+01 1.66 5.777978745e+01 5.777978745e+01 1.68 5.419451015e+01 5.419451015e+01 1.70 5.078029785e+01 5.078029785e+01 1.72 4.752984255e+01 4.752984255e+01 1.74 4.443612977e+01 4.443612977e+01 1.76 4.149242723e+01 4.149242723e+01 1.78 3.869227392e+01 3.869227392e+01 1.80 3.602946961e+01 3.602946961e+01 1.82 3.349806475e+01 3.349806475e+01 1.84 3.109235076e+01 3.109235076e+01 1.86 2.880685063e+01 2.880685063e+01 1.88 2.663631000e+01 2.663631000e+01 1.90 2.457568839e+01 2.457568839e+01 1.92 2.262015098e+01 2.262015098e+01 1.94 2.076506048e+01 2.076506048e+01 1.96 1.900596952e+01 1.900596952e+01 1.98 1.733861314e+01 1.733861314e+01 2.00 1.575890170e+01 1.575890170e+01 2.02 1.426291399e+01 1.426291399e+01 2.04 1.284689061e+01 1.284689061e+01 2.06 1.150722763e+01 1.150722763e+01 2.08 1.024047048e+01 1.024047048e+01 2.10 9.043308030e+00 9.043308030e+00 2.12 7.912566969e+00 7.912566969e+00 2.14 6.845206333e+00 6.845206333e+00 2.16 5.838312284e+00 5.838312284e+00 2.18 4.889093067e+00 4.889093067e+00 2.20 3.994874171e+00 3.994874171e+00 2.22 3.153093665e+00 3.153093665e+00 2.24 2.361297724e+00 2.361297724e+00 2.26 1.617136315e+00 1.617136315e+00 2.28 9.183590618e-01 9.183590618e-01 2.30 2.628112540e-01 2.628112540e-01 2.32 -3.515699781e-01 -3.515699781e-01 2.34 -9.267593484e-01 -9.267593484e-01 2.36 -1.464646955e+00 -1.464646955e+00 2.38 -1.967041683e+00 -1.967041683e+00 2.40 -2.435674482e+00 -2.435674482e+00 2.42 -2.872201503e+00 -2.872201503e+00 2.44 -3.278207133e+00 -3.278207133e+00 2.46 -3.655206895e+00 -3.655206895e+00 2.48 -4.004650241e+00 -4.004650241e+00 2.50 -4.327923245e+00 -4.327923245e+00 2.52 -4.626351177e+00 -4.626351177e+00 2.54 -4.901200986e+00 -4.901200986e+00 2.56 -5.153683684e+00 -5.153683684e+00 2.58 -5.384956635e+00 -5.384956635e+00 2.60 -5.596125760e+00 -5.596125760e+00 2.62 -5.788247646e+00 -5.788247646e+00 2.64 -5.962331584e+00 -5.962331584e+00 2.66 -6.119341517e+00 -6.119341517e+00 2.68 -6.260197918e+00 -6.260197918e+00 2.70 -6.385779590e+00 -6.385779590e+00 2.72 -6.496925399e+00 -6.496925399e+00 2.74 -6.594435935e+00 -6.594435935e+00 2.76 -6.679075106e+00 -6.679075106e+00 2.78 -6.751571677e+00 -6.751571677e+00 2.80 -6.812620741e+00 -6.812620741e+00 2.82 -6.862885130e+00 -6.862885130e+00 2.84 -6.902996776e+00 -6.902996776e+00 2.86 -6.933558016e+00 -6.933558016e+00 2.88 -6.955142843e+00 -6.955142843e+00 2.90 -6.968298105e+00 -6.968298105e+00 2.92 -6.973544664e+00 -6.973544664e+00 2.94 -6.971378503e+00 -6.971378503e+00 2.96 -6.962271784e+00 -6.962271784e+00 2.98 -6.946673877e+00 -6.946673877e+00 3.00 -6.925012333e+00 -6.925012333e+00 3.02 -6.897693826e+00 -6.897693826e+00 3.04 -6.865105057e+00 -6.865105057e+00 3.06 -6.827613617e+00 -6.827613617e+00 3.08 -6.785568819e+00 -6.785568819e+00 3.10 -6.739302494e+00 -6.739302494e+00 3.12 -6.689129758e+00 -6.689129758e+00 3.14 -6.635349741e+00 -6.635349741e+00 3.16 -6.578246296e+00 -6.578246296e+00 3.18 -6.518088666e+00 -6.518088666e+00 3.20 -6.455132140e+00 -6.455132140e+00 3.22 -6.389618666e+00 -6.389618666e+00 3.24 -6.321777451e+00 -6.321777451e+00 3.26 -6.251825529e+00 -6.251825529e+00 3.28 -6.179968306e+00 -6.179968306e+00 3.30 -6.106400090e+00 -6.106400090e+00 3.32 -6.031304589e+00 -6.031304589e+00 3.34 -5.954855394e+00 -5.954855394e+00 3.36 -5.877216441e+00 -5.877216441e+00 3.38 -5.798542451e+00 -5.798542451e+00 3.40 -5.718979359e+00 -5.718979359e+00 3.42 -5.638664714e+00 -5.638664714e+00 3.44 -5.557728074e+00 -5.557728074e+00 3.46 -5.476291373e+00 -5.476291373e+00 3.48 -5.394469284e+00 -5.394469284e+00 3.50 -5.312369554e+00 -5.312369554e+00 3.52 -5.230093338e+00 -5.230093338e+00 3.54 -5.147735507e+00 -5.147735507e+00 3.56 -5.065384954e+00 -5.065384954e+00 3.58 -4.983124874e+00 -4.983124874e+00 3.60 -4.901033045e+00 -4.901033045e+00 3.62 -4.819179642e+00 -4.819179642e+00 3.64 -4.737128743e+00 -4.737128743e+00 3.66 -4.652666219e+00 -4.652666219e+00 3.68 -4.569351245e+00 -4.569351245e+00 3.70 -4.489338980e+00 -4.489338980e+00 3.72 -4.409853795e+00 -4.409853795e+00 3.74 -4.330942470e+00 -4.330942470e+00 3.76 -4.252648182e+00 -4.252648182e+00 3.78 -4.175010686e+00 -4.175010686e+00 3.80 -4.098066495e+00 -4.098066495e+00 3.82 -4.021849043e+00 -4.021849043e+00 3.84 -3.946388848e+00 -3.946388848e+00 3.86 -3.871713665e+00 -3.871713665e+00 3.88 -3.797848632e+00 -3.797848632e+00 3.90 -3.724816407e+00 -3.724816407e+00 3.92 -3.652637308e+00 -3.652637308e+00 3.94 -3.581329434e+00 -3.581329434e+00 3.96 -3.510908789e+00 -3.510908789e+00 3.98 -3.441389398e+00 -3.441389398e+00 4.00 -3.372783420e+00 -3.372783420e+00 4.02 -3.305101249e+00 -3.305101249e+00 4.04 -3.238351620e+00 -3.238351620e+00 4.06 -3.172541700e+00 -3.172541700e+00 4.08 -3.107677186e+00 -3.107677186e+00 4.10 -3.043762386e+00 -3.043762386e+00 4.12 -2.980800306e+00 -2.980800306e+00 4.14 -2.918792730e+00 -2.918792730e+00 4.16 -2.857740293e+00 -2.857740293e+00 4.18 -2.797642552e+00 -2.797642552e+00 4.20 -2.738498062e+00 -2.738498062e+00 4.22 -2.680304431e+00 -2.680304431e+00 4.24 -2.623058389e+00 -2.623058389e+00 4.26 -2.566755845e+00 -2.566755845e+00 4.28 -2.511391945e+00 -2.511391945e+00 4.30 -2.456961119e+00 -2.456961119e+00 4.32 -2.403457142e+00 -2.403457142e+00 4.34 -2.350873171e+00 -2.350873171e+00 4.36 -2.299201801e+00 -2.299201801e+00 4.38 -2.248435100e+00 -2.248435100e+00 4.40 -2.198564655e+00 -2.198564655e+00 4.42 -2.149581612e+00 -2.149581612e+00 4.44 -2.101476708e+00 -2.101476708e+00 4.46 -2.054240311e+00 -2.054240311e+00 4.48 -2.007862450e+00 -2.007862450e+00 4.50 -1.962332851e+00 -1.962332851e+00 4.52 -1.917640959e+00 -1.917640959e+00 4.54 -1.873775975e+00 -1.873775975e+00 4.56 -1.830726878e+00 -1.830726878e+00 4.58 -1.788482450e+00 -1.788482450e+00 4.60 -1.747031302e+00 -1.747031302e+00 4.62 -1.706361894e+00 -1.706361894e+00 4.64 -1.666462560e+00 -1.666462560e+00 4.66 -1.627321523e+00 -1.627321523e+00 4.68 -1.588926918e+00 -1.588926918e+00 4.70 -1.551266810e+00 -1.551266810e+00 4.72 -1.514329207e+00 -1.514329207e+00 4.74 -1.478102080e+00 -1.478102080e+00 4.76 -1.442573375e+00 -1.442573375e+00 4.78 -1.407731029e+00 -1.407731029e+00 4.80 -1.373562982e+00 -1.373562982e+00 4.82 -1.340057190e+00 -1.340057190e+00 4.84 -1.307201637e+00 -1.307201637e+00 4.86 -1.274984345e+00 -1.274984345e+00 4.88 -1.243393384e+00 -1.243393384e+00 4.90 -1.212416884e+00 -1.212416884e+00 4.92 -1.182043042e+00 -1.182043042e+00 4.94 -1.152260131e+00 -1.152260131e+00 4.96 -1.123056508e+00 -1.123056508e+00 4.98 -1.094420624e+00 -1.094420624e+00 5.00 -1.066341026e+00 -1.066341026e+00 5.02 -1.038806368e+00 -1.038806368e+00 5.04 -1.011805417e+00 -1.011805417e+00 5.06 -9.853270573e-01 -9.853270573e-01 5.08 -9.593602969e-01 -9.593602969e-01 5.10 -9.338942735e-01 -9.338942735e-01 5.12 -9.088850664e-01 -9.088850664e-01 5.14 -8.820993432e-01 -8.820993432e-01 5.16 -8.427257186e-01 -8.427257186e-01 5.18 -7.670374553e-01 -7.670374553e-01 5.20 -6.921619025e-01 -6.921619025e-01 5.22 -6.727416809e-01 -6.727416809e-01 5.24 -6.536629147e-01 -6.536629147e-01 5.26 -6.349181410e-01 -6.349181410e-01 5.28 -6.165000308e-01 -6.165000308e-01 5.30 -5.984013931e-01 -5.984013931e-01 5.32 -5.806151790e-01 -5.806151790e-01 5.34 -5.631344859e-01 -5.631344859e-01 5.36 -5.459525614e-01 -5.459525614e-01 5.38 -5.290628081e-01 -5.290628081e-01 5.40 -5.124587873e-01 -5.124587873e-01 5.42 -4.961342240e-01 -4.961342240e-01 5.44 -4.800830111e-01 -4.800830111e-01 5.46 -4.642992139e-01 -4.642992139e-01 5.48 -4.487770752e-01 -4.487770752e-01 5.50 -4.335110197e-01 -4.335110197e-01 5.52 -4.184956590e-01 -4.184956590e-01 5.54 -4.037257967e-01 -4.037257967e-01 5.56 -3.891964333e-01 -3.891964333e-01 5.58 -3.749027713e-01 -3.749027713e-01 5.60 -3.608402202e-01 -3.608402202e-01 5.62 -3.470044017e-01 -3.470044017e-01 5.64 -3.333911549e-01 -3.333911549e-01 5.66 -3.199965410e-01 -3.199965410e-01 5.68 -3.068168486e-01 -3.068168486e-01 5.70 -2.938485982e-01 -2.938485982e-01 5.72 -2.810885468e-01 -2.810885468e-01 5.74 -2.685336922e-01 -2.685336922e-01 5.76 -2.561812772e-01 -2.561812772e-01 5.78 -2.440287928e-01 -2.440287928e-01 5.80 -2.320739817e-01 -2.320739817e-01 5.82 -2.203148403e-01 -2.203148403e-01 5.84 -2.087496213e-01 -2.087496213e-01 5.86 -1.973768342e-01 -1.973768342e-01 5.88 -1.861952461e-01 -1.861952461e-01 5.90 -1.752038806e-01 -1.752038806e-01 5.92 -1.641308748e-01 -1.641308748e-01 5.94 -1.497894881e-01 -1.497894881e-01 5.96 -1.240909873e-01 -1.240909873e-01 5.98 -7.235429558e-02 -7.235429558e-02 6.00 -3.122776415e-22 -3.111165284e-22