# 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 = NbTaZr2 # 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 9.658238172e+02 9.658238172e+02 1.00 9.092710239e+02 9.092710239e+02 1.02 8.558856229e+02 8.558856229e+02 1.04 8.054951128e+02 8.054951128e+02 1.06 7.579361793e+02 7.579361793e+02 1.08 7.130542153e+02 7.130542153e+02 1.10 6.707028650e+02 6.707028650e+02 1.12 6.307435915e+02 6.307435915e+02 1.14 5.930452681e+02 5.930452681e+02 1.16 5.574837885e+02 5.574837885e+02 1.18 5.239416985e+02 5.239416985e+02 1.20 4.923078468e+02 4.923078468e+02 1.22 4.624770529e+02 4.624770529e+02 1.24 4.343497931e+02 4.343497931e+02 1.26 4.078319026e+02 4.078319026e+02 1.28 3.828342922e+02 3.828342922e+02 1.30 3.592726810e+02 3.592726810e+02 1.32 3.370673421e+02 3.370673421e+02 1.34 3.161428613e+02 3.161428613e+02 1.36 2.964279094e+02 2.964279094e+02 1.38 2.778550253e+02 2.778550253e+02 1.40 2.603604109e+02 2.603604109e+02 1.42 2.438837365e+02 2.438837365e+02 1.44 2.283679565e+02 2.283679565e+02 1.46 2.137591347e+02 2.137591347e+02 1.48 2.000062784e+02 2.000062784e+02 1.50 1.870611816e+02 1.870611816e+02 1.52 1.748782765e+02 1.748782765e+02 1.54 1.634144919e+02 1.634144919e+02 1.56 1.526291201e+02 1.526291201e+02 1.58 1.424836902e+02 1.424836902e+02 1.60 1.329418483e+02 1.329418483e+02 1.62 1.239692433e+02 1.239692433e+02 1.64 1.155334200e+02 1.155334200e+02 1.66 1.076037167e+02 1.076037167e+02 1.68 1.001511685e+02 1.001511685e+02 1.70 9.314841627e+01 9.314841627e+01 1.72 8.656961923e+01 8.656961923e+01 1.74 8.039037348e+01 8.039037348e+01 1.76 7.458763392e+01 7.458763392e+01 1.78 6.913964068e+01 6.913964068e+01 1.80 6.402584941e+01 6.402584941e+01 1.82 5.922686516e+01 5.922686516e+01 1.84 5.472437989e+01 5.472437989e+01 1.86 5.050111330e+01 5.050111330e+01 1.88 4.654075668e+01 4.654075668e+01 1.90 4.282791990e+01 4.282791990e+01 1.92 3.934808117e+01 3.934808117e+01 1.94 3.608753942e+01 3.608753942e+01 1.96 3.303336936e+01 3.303336936e+01 1.98 3.017337883e+01 3.017337883e+01 2.00 2.749606846e+01 2.749606846e+01 2.02 2.499059352e+01 2.499059352e+01 2.04 2.264672784e+01 2.264672784e+01 2.06 2.045482957e+01 2.045482957e+01 2.08 1.840580890e+01 1.840580890e+01 2.10 1.649109744e+01 1.649109744e+01 2.12 1.470261929e+01 1.470261929e+01 2.14 1.303276365e+01 1.303276365e+01 2.16 1.147435894e+01 1.147435894e+01 2.18 1.002064829e+01 1.002064829e+01 2.20 8.665266365e+00 8.665266365e+00 2.22 7.402217478e+00 7.402217478e+00 2.24 6.225854862e+00 6.225854862e+00 2.26 5.130861068e+00 5.130861068e+00 2.28 4.112229453e+00 4.112229453e+00 2.30 3.165246671e+00 3.165246671e+00 2.32 2.285476102e+00 2.285476102e+00 2.34 1.468742220e+00 1.468742220e+00 2.36 7.111157979e-01 7.111157979e-01 2.38 8.899914808e-03 8.899914808e-03 2.40 -6.413832343e-01 -6.413832343e-01 2.42 -1.243004835e+00 -1.243004835e+00 2.44 -1.799041253e+00 -1.799041253e+00 2.46 -2.312385158e+00 -2.312385158e+00 2.48 -2.785756075e+00 -2.785756075e+00 2.50 -3.221708567e+00 -3.221708567e+00 2.52 -3.622602975e+00 -3.622602975e+00 2.54 -3.990621281e+00 -3.990621281e+00 2.56 -4.327819661e+00 -4.327819661e+00 2.58 -4.636137175e+00 -4.636137175e+00 2.60 -4.917402050e+00 -4.917402050e+00 2.62 -5.173337620e+00 -5.173337620e+00 2.64 -5.405567976e+00 -5.405567976e+00 2.66 -5.615623334e+00 -5.615623334e+00 2.68 -5.804945102e+00 -5.804945102e+00 2.70 -5.974890713e+00 -5.974890713e+00 2.72 -6.126738193e+00 -6.126738193e+00 2.74 -6.261690493e+00 -6.261690493e+00 2.76 -6.380879608e+00 -6.380879608e+00 2.78 -6.485370471e+00 -6.485370471e+00 2.80 -6.576164644e+00 -6.576164644e+00 2.82 -6.654203827e+00 -6.654203827e+00 2.84 -6.720373175e+00 -6.720373175e+00 2.86 -6.775504438e+00 -6.775504438e+00 2.88 -6.820378951e+00 -6.820378951e+00 2.90 -6.855730450e+00 -6.855730450e+00 2.92 -6.882247746e+00 -6.882247746e+00 2.94 -6.900577265e+00 -6.900577265e+00 2.96 -6.911325438e+00 -6.911325438e+00 2.98 -6.915061292e+00 -6.915061292e+00 3.00 -6.912342665e+00 -6.912342665e+00 3.02 -6.903694592e+00 -6.903694592e+00 3.04 -6.889077202e+00 -6.889077202e+00 3.06 -6.868820258e+00 -6.868820258e+00 3.08 -6.845716551e+00 -6.845716551e+00 3.10 -6.818694077e+00 -6.818694077e+00 3.12 -6.788120166e+00 -6.788120166e+00 3.14 -6.754362116e+00 -6.754362116e+00 3.16 -6.717759030e+00 -6.717759030e+00 3.18 -6.678623653e+00 -6.678623653e+00 3.20 -6.637244098e+00 -6.637244098e+00 3.22 -6.593885473e+00 -6.593885473e+00 3.24 -6.548791415e+00 -6.548791415e+00 3.26 -6.502185533e+00 -6.502185533e+00 3.28 -6.454272765e+00 -6.454272765e+00 3.30 -6.405240655e+00 -6.405240655e+00 3.32 -6.355260556e+00 -6.355260556e+00 3.34 -6.304488758e+00 -6.304488758e+00 3.36 -6.253067546e+00 -6.253067546e+00 3.38 -6.201126202e+00 -6.201126202e+00 3.40 -6.148781938e+00 -6.148781938e+00 3.42 -6.096140772e+00 -6.096140772e+00 3.44 -6.043298355e+00 -6.043298355e+00 3.46 -5.990340742e+00 -5.990340742e+00 3.48 -5.937345118e+00 -5.937345118e+00 3.50 -5.884380471e+00 -5.884380471e+00 3.52 -5.831508231e+00 -5.831508231e+00 3.54 -5.778782866e+00 -5.778782866e+00 3.56 -5.726252432e+00 -5.726252432e+00 3.58 -5.673959098e+00 -5.673959098e+00 3.60 -5.621939626e+00 -5.621939626e+00 3.62 -5.570225829e+00 -5.570225829e+00 3.64 -5.518844992e+00 -5.518844992e+00 3.66 -5.467820264e+00 -5.467820264e+00 3.68 -5.417171027e+00 -5.417171027e+00 3.70 -5.366913240e+00 -5.366913240e+00 3.72 -5.317059751e+00 -5.317059751e+00 3.74 -5.267620600e+00 -5.267620600e+00 3.76 -5.218603289e+00 -5.218603289e+00 3.78 -5.170013035e+00 -5.170013035e+00 3.80 -5.121853014e+00 -5.121853014e+00 3.82 -5.074124569e+00 -5.074124569e+00 3.84 -5.026827422e+00 -5.026827422e+00 3.86 -4.979959855e+00 -4.979959855e+00 3.88 -4.933518885e+00 -4.933518885e+00 3.90 -4.887500421e+00 -4.887500421e+00 3.92 -4.841899413e+00 -4.841899413e+00 3.94 -4.796709986e+00 -4.796709986e+00 3.96 -4.751925560e+00 -4.751925560e+00 3.98 -4.707538967e+00 -4.707538967e+00 4.00 -4.663542554e+00 -4.663542554e+00 4.02 -4.619928276e+00 -4.619928276e+00 4.04 -4.576687782e+00 -4.576687782e+00 4.06 -4.533812494e+00 -4.533812494e+00 4.08 -4.491293675e+00 -4.491293675e+00 4.10 -4.449122499e+00 -4.449122499e+00 4.12 -4.407290100e+00 -4.407290100e+00 4.14 -4.365787633e+00 -4.365787633e+00 4.16 -4.324606312e+00 -4.324606312e+00 4.18 -4.283737455e+00 -4.283737455e+00 4.20 -4.243172521e+00 -4.243172521e+00 4.22 -4.202903140e+00 -4.202903140e+00 4.24 -4.162921142e+00 -4.162921142e+00 4.26 -4.121944918e+00 -4.121944918e+00 4.28 -4.053909626e+00 -4.053909626e+00 4.30 -3.881212995e+00 -3.881212995e+00 4.32 -3.545521813e+00 -3.545521813e+00 4.34 -3.411845207e+00 -3.411845207e+00 4.36 -3.383164090e+00 -3.383164090e+00 4.38 -3.354606372e+00 -3.354606372e+00 4.40 -3.326164845e+00 -3.326164845e+00 4.42 -3.297832773e+00 -3.297832773e+00 4.44 -3.269603889e+00 -3.269603889e+00 4.46 -3.241472386e+00 -3.241472386e+00 4.48 -3.213432910e+00 -3.213432910e+00 4.50 -3.185480550e+00 -3.185480550e+00 4.52 -3.157610825e+00 -3.157610825e+00 4.54 -3.129819677e+00 -3.129819677e+00 4.56 -3.102103458e+00 -3.102103458e+00 4.58 -3.074458916e+00 -3.074458916e+00 4.60 -3.046883185e+00 -3.046883185e+00 4.62 -3.019373769e+00 -3.019373769e+00 4.64 -2.991928534e+00 -2.991928534e+00 4.66 -2.964545688e+00 -2.964545688e+00 4.68 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