# 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 = NbTiZr2 # 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 4.959865975e+02 4.959865975e+02 1.00 4.698557151e+02 4.698557151e+02 1.02 4.450152301e+02 4.450152301e+02 1.04 4.214037615e+02 4.214037615e+02 1.06 3.989627681e+02 3.989627681e+02 1.08 3.776364200e+02 3.776364200e+02 1.10 3.573714759e+02 3.573714759e+02 1.12 3.381171656e+02 3.381171656e+02 1.14 3.198250781e+02 3.198250781e+02 1.16 3.024490543e+02 3.024490543e+02 1.18 2.859450846e+02 2.859450846e+02 1.20 2.702712115e+02 2.702712115e+02 1.22 2.553874356e+02 2.553874356e+02 1.24 2.412556269e+02 2.412556269e+02 1.26 2.278394396e+02 2.278394396e+02 1.28 2.151042299e+02 2.151042299e+02 1.30 2.030169791e+02 2.030169791e+02 1.32 1.915462189e+02 1.915462189e+02 1.34 1.806619603e+02 1.806619603e+02 1.36 1.703356262e+02 1.703356262e+02 1.38 1.605399864e+02 1.605399864e+02 1.40 1.512490955e+02 1.512490955e+02 1.42 1.424382346e+02 1.424382346e+02 1.44 1.340838540e+02 1.340838540e+02 1.46 1.261635202e+02 1.261635202e+02 1.48 1.186558636e+02 1.186558636e+02 1.50 1.115405303e+02 1.115405303e+02 1.52 1.047981344e+02 1.047981344e+02 1.54 9.841021357e+01 9.841021357e+01 1.56 9.235918648e+01 9.235918648e+01 1.58 8.662831163e+01 8.662831163e+01 1.60 8.120164856e+01 8.120164856e+01 1.62 7.606402058e+01 7.606402058e+01 1.64 7.120097932e+01 7.120097932e+01 1.66 6.659877074e+01 6.659877074e+01 1.68 6.224430282e+01 6.224430282e+01 1.70 5.812511466e+01 5.812511466e+01 1.72 5.422934695e+01 5.422934695e+01 1.74 5.054571387e+01 5.054571387e+01 1.76 4.706347621e+01 4.706347621e+01 1.78 4.377241573e+01 4.377241573e+01 1.80 4.066281071e+01 4.066281071e+01 1.82 3.772541259e+01 3.772541259e+01 1.84 3.495142368e+01 3.495142368e+01 1.86 3.233247596e+01 3.233247596e+01 1.88 2.986061074e+01 2.986061074e+01 1.90 2.752825933e+01 2.752825933e+01 1.92 2.532822459e+01 2.532822459e+01 1.94 2.325366331e+01 2.325366331e+01 1.96 2.129806940e+01 2.129806940e+01 1.98 1.945525791e+01 1.945525791e+01 2.00 1.771934966e+01 1.771934966e+01 2.02 1.608475676e+01 1.608475676e+01 2.04 1.454616865e+01 1.454616865e+01 2.06 1.309853882e+01 1.309853882e+01 2.08 1.173707225e+01 1.173707225e+01 2.10 1.045721326e+01 1.045721326e+01 2.12 9.254634040e+00 9.254634040e+00 2.14 8.125223741e+00 8.125223741e+00 2.16 7.065077949e+00 7.065077949e+00 2.18 6.070488769e+00 6.070488769e+00 2.20 5.137935311e+00 5.137935311e+00 2.22 4.264074633e+00 4.264074633e+00 2.24 3.445733124e+00 3.445733124e+00 2.26 2.679898268e+00 2.679898268e+00 2.28 1.963710809e+00 1.963710809e+00 2.30 1.294457285e+00 1.294457285e+00 2.32 6.695629037e-01 6.695629037e-01 2.34 8.658476198e-02 8.658476198e-02 2.36 -4.567946110e-01 -4.567946110e-01 2.38 -9.627734214e-01 -9.627734214e-01 2.40 -1.433436464e+00 -1.433436464e+00 2.42 -1.870760715e+00 -1.870760715e+00 2.44 -2.276620656e+00 -2.276620656e+00 2.46 -2.652799732e+00 -2.652799732e+00 2.48 -3.001026002e+00 -3.001026002e+00 2.50 -3.322946887e+00 -3.322946887e+00 2.52 -3.620117934e+00 -3.620117934e+00 2.54 -3.894007771e+00 -3.894007771e+00 2.56 -4.146002814e+00 -4.146002814e+00 2.58 -4.377411728e+00 -4.377411728e+00 2.60 -4.589469667e+00 -4.589469667e+00 2.62 -4.783342266e+00 -4.783342266e+00 2.64 -4.960129438e+00 -4.960129438e+00 2.66 -5.120868971e+00 -5.120868971e+00 2.68 -5.266539913e+00 -5.266539913e+00 2.70 -5.398065808e+00 -5.398065808e+00 2.72 -5.516317731e+00 -5.516317731e+00 2.74 -5.622117178e+00 -5.622117178e+00 2.76 -5.716238798e+00 -5.716238798e+00 2.78 -5.799412972e+00 -5.799412972e+00 2.80 -5.872328263e+00 -5.872328263e+00 2.82 -5.935633729e+00 -5.935633729e+00 2.84 -5.989941114e+00 -5.989941114e+00 2.86 -6.035826916e+00 -6.035826916e+00 2.88 -6.073834354e+00 -6.073834354e+00 2.90 -6.104475215e+00 -6.104475215e+00 2.92 -6.128231613e+00 -6.128231613e+00 2.94 -6.145557645e+00 -6.145557645e+00 2.96 -6.156880961e+00 -6.156880961e+00 2.98 -6.162604912e+00 -6.162604912e+00 3.00 -6.163133778e+00 -6.163133778e+00 3.02 -6.159098576e+00 -6.159098576e+00 3.04 -6.153634736e+00 -6.153634736e+00 3.06 -6.148097175e+00 -6.148097175e+00 3.08 -6.131680260e+00 -6.131680260e+00 3.10 -6.111716968e+00 -6.111716968e+00 3.12 -6.088640851e+00 -6.088640851e+00 3.14 -6.062721560e+00 -6.062721560e+00 3.16 -6.034209855e+00 -6.034209855e+00 3.18 -6.003338789e+00 -6.003338789e+00 3.20 -5.970324829e+00 -5.970324829e+00 3.22 -5.935368913e+00 -5.935368913e+00 3.24 -5.898657440e+00 -5.898657440e+00 3.26 -5.860363209e+00 -5.860363209e+00 3.28 -5.820646301e+00 -5.820646301e+00 3.30 -5.779654902e+00 -5.779654902e+00 3.32 -5.737526091e+00 -5.737526091e+00 3.34 -5.694386568e+00 -5.694386568e+00 3.36 -5.650353346e+00 -5.650353346e+00 3.38 -5.605534402e+00 -5.605534402e+00 3.40 -5.560029280e+00 -5.560029280e+00 3.42 -5.513929674e+00 -5.513929674e+00 3.44 -5.467319955e+00 -5.467319955e+00 3.46 -5.420277684e+00 -5.420277684e+00 3.48 -5.372874081e+00 -5.372874081e+00 3.50 -5.325174472e+00 -5.325174472e+00 3.52 -5.277238706e+00 -5.277238706e+00 3.54 -5.229121545e+00 -5.229121545e+00 3.56 -5.180873029e+00 -5.180873029e+00 3.58 -5.132538823e+00 -5.132538823e+00 3.60 -5.084160533e+00 -5.084160533e+00 3.62 -5.035776013e+00 -5.035776013e+00 3.64 -4.987419638e+00 -4.987419638e+00 3.66 -4.939122574e+00 -4.939122574e+00 3.68 -4.890913021e+00 -4.890913021e+00 3.70 -4.842816443e+00 -4.842816443e+00 3.72 -4.794855779e+00 -4.794855779e+00 3.74 -4.747051650e+00 -4.747051650e+00 3.76 -4.699422537e+00 -4.699422537e+00 3.78 -4.651984963e+00 -4.651984963e+00 3.80 -4.604753647e+00 -4.604753647e+00 3.82 -4.557741660e+00 -4.557741660e+00 3.84 -4.510960565e+00 -4.510960565e+00 3.86 -4.464420543e+00 -4.464420543e+00 3.88 -4.418130520e+00 -4.418130520e+00 3.90 -4.372098274e+00 -4.372098274e+00 3.92 -4.326330542e+00 -4.326330542e+00 3.94 -4.280833116e+00 -4.280833116e+00 3.96 -4.235610933e+00 -4.235610933e+00 3.98 -4.190668157e+00 -4.190668157e+00 4.00 -4.146008256e+00 -4.146008256e+00 4.02 -4.101634072e+00 -4.101634072e+00 4.04 -4.057547887e+00 -4.057547887e+00 4.06 -4.013751482e+00 -4.013751482e+00 4.08 -3.970246194e+00 -3.970246194e+00 4.10 -3.927032965e+00 -3.927032965e+00 4.12 -3.884112390e+00 -3.884112390e+00 4.14 -3.841484759e+00 -3.841484759e+00 4.16 -3.799150098e+00 -3.799150098e+00 4.18 -3.757108203e+00 -3.757108203e+00 4.20 -3.715358671e+00 -3.715358671e+00 4.22 -3.673900936e+00 -3.673900936e+00 4.24 -3.632734290e+00 -3.632734290e+00 4.26 -3.590672839e+00 -3.590672839e+00 4.28 -3.523446239e+00 -3.523446239e+00 4.30 -3.358666424e+00 -3.358666424e+00 4.32 -3.044612586e+00 -3.044612586e+00 4.34 -2.919727211e+00 -2.919727211e+00 4.36 -2.889663613e+00 -2.889663613e+00 4.38 -2.859803810e+00 -2.859803810e+00 4.40 -2.830144071e+00 -2.830144071e+00 4.42 -2.800680826e+00 -2.800680826e+00 4.44 -2.771410670e+00 -2.771410670e+00 4.46 -2.742330363e+00 -2.742330363e+00 4.48 -2.713436833e+00 -2.713436833e+00 4.50 -2.684727175e+00 -2.684727175e+00 4.52 -2.656198651e+00 -2.656198651e+00 4.54 -2.627848689e+00 -2.627848689e+00 4.56 -2.599674880e+00 -2.599674880e+00 4.58 -2.571674978e+00 -2.571674978e+00 4.60 -2.543846896e+00 -2.543846896e+00 4.62 -2.516188705e+00 -2.516188705e+00 4.64 -2.488698625e+00 -2.488698625e+00 4.66 -2.461375028e+00 -2.461375028e+00 4.68 -2.434216432e+00 -2.434216432e+00 4.70 -2.407221496e+00 -2.407221496e+00 4.72 -2.380389013e+00 -2.380389013e+00 4.74 -2.353717913e+00 -2.353717913e+00 4.76 -2.327207252e+00 -2.327207252e+00 4.78 -2.300856208e+00 -2.300856208e+00 4.80 -2.274664080e+00 -2.274664080e+00 4.82 -2.248630281e+00 -2.248630281e+00 4.84 -2.222754331e+00 -2.222754331e+00 4.86 -2.197035859e+00 -2.197035859e+00 4.88 -2.171474590e+00 -2.171474590e+00 4.90 -2.146070346e+00 -2.146070346e+00 4.92 -2.115805562e+00 -2.115805562e+00 4.94 -2.016560720e+00 -2.016560720e+00 4.96 -1.681203010e+00 -1.681203010e+00 4.98 -9.062232401e-01 -9.062232401e-01 5.00 -8.835310759e-22 -8.839274019e-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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