# 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 = NbTi2Zr # 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 4.116374102e+02 4.116374102e+02 1.00 3.888255370e+02 3.888255370e+02 1.02 3.672081009e+02 3.672081009e+02 1.04 3.467243477e+02 3.467243477e+02 1.06 3.273165418e+02 3.273165418e+02 1.08 3.089298192e+02 3.089298192e+02 1.10 2.915120486e+02 2.915120486e+02 1.12 2.750136975e+02 2.750136975e+02 1.14 2.593877064e+02 2.593877064e+02 1.16 2.445893678e+02 2.445893678e+02 1.18 2.305762112e+02 2.305762112e+02 1.20 2.173078938e+02 2.173078938e+02 1.22 2.047460966e+02 2.047460966e+02 1.24 1.928544250e+02 1.928544250e+02 1.26 1.815983141e+02 1.815983141e+02 1.28 1.709449394e+02 1.709449394e+02 1.30 1.608631310e+02 1.608631310e+02 1.32 1.513232916e+02 1.513232916e+02 1.34 1.422973198e+02 1.422973198e+02 1.36 1.337585357e+02 1.337585357e+02 1.38 1.256816109e+02 1.256816109e+02 1.40 1.180425015e+02 1.180425015e+02 1.42 1.108183844e+02 1.108183844e+02 1.44 1.039875972e+02 1.039875972e+02 1.46 9.752957998e+01 9.752957998e+01 1.48 9.142482073e+01 9.142482073e+01 1.50 8.565480329e+01 8.565480329e+01 1.52 8.020195756e+01 8.020195756e+01 1.54 7.504961239e+01 7.504961239e+01 1.56 7.018195057e+01 7.018195057e+01 1.58 6.558396619e+01 6.558396619e+01 1.60 6.124142393e+01 6.124142393e+01 1.62 5.714082047e+01 5.714082047e+01 1.64 5.326934771e+01 5.326934771e+01 1.66 4.961485778e+01 4.961485778e+01 1.68 4.616582987e+01 4.616582987e+01 1.70 4.291133855e+01 4.291133855e+01 1.72 3.984102376e+01 3.984102376e+01 1.74 3.694506222e+01 3.694506222e+01 1.76 3.421414029e+01 3.421414029e+01 1.78 3.163942810e+01 3.163942810e+01 1.80 2.921255507e+01 2.921255507e+01 1.82 2.692558651e+01 2.692558651e+01 1.84 2.477100150e+01 2.477100150e+01 1.86 2.274167181e+01 2.274167181e+01 1.88 2.083084184e+01 2.083084184e+01 1.90 1.903210963e+01 1.903210963e+01 1.92 1.733940875e+01 1.733940875e+01 1.94 1.574699114e+01 1.574699114e+01 1.96 1.424941078e+01 1.424941078e+01 1.98 1.284150819e+01 1.284150819e+01 2.00 1.151839569e+01 1.151839569e+01 2.02 1.027544344e+01 1.027544344e+01 2.04 9.108266116e+00 9.108266116e+00 2.06 8.012710321e+00 8.012710321e+00 2.08 6.984842587e+00 6.984842587e+00 2.10 6.020938001e+00 6.020938001e+00 2.12 5.117469399e+00 5.117469399e+00 2.14 4.271097112e+00 4.271097112e+00 2.16 3.478659221e+00 3.478659221e+00 2.18 2.737162321e+00 2.737162321e+00 2.20 2.043772739e+00 2.043772739e+00 2.22 1.395808204e+00 1.395808204e+00 2.24 7.907299476e-01 7.907299476e-01 2.26 2.261351993e-01 2.261351993e-01 2.28 -3.002499356e-01 -3.002499356e-01 2.30 -7.905772253e-01 -7.905772253e-01 2.32 -1.246882728e+00 -1.246882728e+00 2.34 -1.671092866e+00 -1.671092866e+00 2.36 -2.065030196e+00 -2.065030196e+00 2.38 -2.430418886e+00 -2.430418886e+00 2.40 -2.768889898e+00 -2.768889898e+00 2.42 -3.081985915e+00 -3.081985915e+00 2.44 -3.371166010e+00 -3.371166010e+00 2.46 -3.637810071e+00 -3.637810071e+00 2.48 -3.883223000e+00 -3.883223000e+00 2.50 -4.108638694e+00 -4.108638694e+00 2.52 -4.315223816e+00 -4.315223816e+00 2.54 -4.504081377e+00 -4.504081377e+00 2.56 -4.676254121e+00 -4.676254121e+00 2.58 -4.832727903e+00 -4.832727903e+00 2.60 -4.974447080e+00 -4.974447080e+00 2.62 -5.102324074e+00 -5.102324074e+00 2.64 -5.217220380e+00 -5.217220380e+00 2.66 -5.319947263e+00 -5.319947263e+00 2.68 -5.411268615e+00 -5.411268615e+00 2.70 -5.491903653e+00 -5.491903653e+00 2.72 -5.562529469e+00 -5.562529469e+00 2.74 -5.623783438e+00 -5.623783438e+00 2.76 -5.676265489e+00 -5.676265489e+00 2.78 -5.720540258e+00 -5.720540258e+00 2.80 -5.757139110e+00 -5.757139110e+00 2.82 -5.786562052e+00 -5.786562052e+00 2.84 -5.809291425e+00 -5.809291425e+00 2.86 -5.825831989e+00 -5.825831989e+00 2.88 -5.836668132e+00 -5.836668132e+00 2.90 -5.842249971e+00 -5.842249971e+00 2.92 -5.842995604e+00 -5.842995604e+00 2.94 -5.839293216e+00 -5.839293216e+00 2.96 -5.831503059e+00 -5.831503059e+00 2.98 -5.819959658e+00 -5.819959658e+00 3.00 -5.804984245e+00 -5.804984245e+00 3.02 -5.786887006e+00 -5.786887006e+00 3.04 -5.765954987e+00 -5.765954987e+00 3.06 -5.742452898e+00 -5.742452898e+00 3.08 -5.716624668e+00 -5.716624668e+00 3.10 -5.688694880e+00 -5.688694880e+00 3.12 -5.658870140e+00 -5.658870140e+00 3.14 -5.627340348e+00 -5.627340348e+00 3.16 -5.594279889e+00 -5.594279889e+00 3.18 -5.559848749e+00 -5.559848749e+00 3.20 -5.524193565e+00 -5.524193565e+00 3.22 -5.487448597e+00 -5.487448597e+00 3.24 -5.449736642e+00 -5.449736642e+00 3.26 -5.411169895e+00 -5.411169895e+00 3.28 -5.371850741e+00 -5.371850741e+00 3.30 -5.331872502e+00 -5.331872502e+00 3.32 -5.291320134e+00 -5.291320134e+00 3.34 -5.250270875e+00 -5.250270875e+00 3.36 -5.208794850e+00 -5.208794850e+00 3.38 -5.166955638e+00 -5.166955638e+00 3.40 -5.124810791e+00 -5.124810791e+00 3.42 -5.082412328e+00 -5.082412328e+00 3.44 -5.039807188e+00 -5.039807188e+00 3.46 -4.997037652e+00 -4.997037652e+00 3.48 -4.954141737e+00 -4.954141737e+00 3.50 -4.911153559e+00 -4.911153559e+00 3.52 -4.868103672e+00 -4.868103672e+00 3.54 -4.825019381e+00 -4.825019381e+00 3.56 -4.781925032e+00 -4.781925032e+00 3.58 -4.738842282e+00 -4.738842282e+00 3.60 -4.695790344e+00 -4.695790344e+00 3.62 -4.652786221e+00 -4.652786221e+00 3.64 -4.609844914e+00 -4.609844914e+00 3.66 -4.566979620e+00 -4.566979620e+00 3.68 -4.524201908e+00 -4.524201908e+00 3.70 -4.481521888e+00 -4.481521888e+00 3.72 -4.438948361e+00 -4.438948361e+00 3.74 -4.396488960e+00 -4.396488960e+00 3.76 -4.354150274e+00 -4.354150274e+00 3.78 -4.311937971e+00 -4.311937971e+00 3.80 -4.269856898e+00 -4.269856898e+00 3.82 -4.227911185e+00 -4.227911185e+00 3.84 -4.186104328e+00 -4.186104328e+00 3.86 -4.144439273e+00 -4.144439273e+00 3.88 -4.102918488e+00 -4.102918488e+00 3.90 -4.061544029e+00 -4.061544029e+00 3.92 -4.020317601e+00 -4.020317601e+00 3.94 -3.979240611e+00 -3.979240611e+00 3.96 -3.938314215e+00 -3.938314215e+00 3.98 -3.897539362e+00 -3.897539362e+00 4.00 -3.856916836e+00 -3.856916836e+00 4.02 -3.816447284e+00 -3.816447284e+00 4.04 -3.776131250e+00 -3.776131250e+00 4.06 -3.735969201e+00 -3.735969201e+00 4.08 -3.695961550e+00 -3.695961550e+00 4.10 -3.656108677e+00 -3.656108677e+00 4.12 -3.616410945e+00 -3.616410945e+00 4.14 -3.576868717e+00 -3.576868717e+00 4.16 -3.537482364e+00 -3.537482364e+00 4.18 -3.498252282e+00 -3.498252282e+00 4.20 -3.459178894e+00 -3.459178894e+00 4.22 -3.420262661e+00 -3.420262661e+00 4.24 -3.381504085e+00 -3.381504085e+00 4.26 -3.341312945e+00 -3.341312945e+00 4.28 -3.266879821e+00 -3.266879821e+00 4.30 -3.062678215e+00 -3.062678215e+00 4.32 -2.678642543e+00 -2.678642543e+00 4.34 -2.534785356e+00 -2.534785356e+00 4.36 -2.502623587e+00 -2.502623587e+00 4.38 -2.470621581e+00 -2.470621581e+00 4.40 -2.438777061e+00 -2.438777061e+00 4.42 -2.407087825e+00 -2.407087825e+00 4.44 -2.375551749e+00 -2.375551749e+00 4.46 -2.344166786e+00 -2.344166786e+00 4.48 -2.312930971e+00 -2.312930971e+00 4.50 -2.281842421e+00 -2.281842421e+00 4.52 -2.250899339e+00 -2.250899339e+00 4.54 -2.220100018e+00 -2.220100018e+00 4.56 -2.189442840e+00 -2.189442840e+00 4.58 -2.158926282e+00 -2.158926282e+00 4.60 -2.128548921e+00 -2.128548921e+00 4.62 -2.098309438e+00 -2.098309438e+00 4.64 -2.068206625e+00 -2.068206625e+00 4.66 -2.038239389e+00 -2.038239389e+00 4.68 -2.008406760e+00 -2.008406760e+00 4.70 -1.978707903e+00 -1.978707903e+00 4.72 -1.949142121e+00 -1.949142121e+00 4.74 -1.919708873e+00 -1.919708873e+00 4.76 -1.890407781e+00 -1.890407781e+00 4.78 -1.861238641e+00 -1.861238641e+00 4.80 -1.832201445e+00 -1.832201445e+00 4.82 -1.803296388e+00 -1.803296388e+00 4.84 -1.774523889e+00 -1.774523889e+00 4.86 -1.745884611e+00 -1.745884611e+00 4.88 -1.717379472e+00 -1.717379472e+00 4.90 -1.689009675e+00 -1.689009675e+00 4.92 -1.656696587e+00 -1.656696587e+00 4.94 -1.568688749e+00 -1.568688749e+00 4.96 -1.292998095e+00 -1.292998095e+00 4.98 -6.814091395e-01 -6.814091395e-01 5.00 -7.113069857e-22 -7.108062909e-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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