# 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 = Hf2TaZr # 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 8.949137957e+02 8.949137957e+02 1.00 8.450711954e+02 8.450711954e+02 1.02 7.978413576e+02 7.978413576e+02 1.04 7.530932774e+02 7.530932774e+02 1.06 7.107022694e+02 7.107022694e+02 1.08 6.705496736e+02 6.705496736e+02 1.10 6.325225734e+02 6.325225734e+02 1.12 5.965135271e+02 5.965135271e+02 1.14 5.624203122e+02 5.624203122e+02 1.16 5.301456797e+02 5.301456797e+02 1.18 4.995971209e+02 4.995971209e+02 1.20 4.706866448e+02 4.706866448e+02 1.22 4.433305647e+02 4.433305647e+02 1.24 4.174492954e+02 4.174492954e+02 1.26 3.929671596e+02 3.929671596e+02 1.28 3.698122025e+02 3.698122025e+02 1.30 3.479160157e+02 3.479160157e+02 1.32 3.272135690e+02 3.272135690e+02 1.34 3.076430491e+02 3.076430491e+02 1.36 2.891457073e+02 2.891457073e+02 1.38 2.716657127e+02 2.716657127e+02 1.40 2.551500128e+02 2.551500128e+02 1.42 2.395482011e+02 2.395482011e+02 1.44 2.248123893e+02 2.248123893e+02 1.46 2.108970874e+02 2.108970874e+02 1.48 1.977590877e+02 1.977590877e+02 1.50 1.853573548e+02 1.853573548e+02 1.52 1.736529212e+02 1.736529212e+02 1.54 1.626087870e+02 1.626087870e+02 1.56 1.521898245e+02 1.521898245e+02 1.58 1.423626875e+02 1.423626875e+02 1.60 1.330957249e+02 1.330957249e+02 1.62 1.243588974e+02 1.243588974e+02 1.64 1.161237000e+02 1.161237000e+02 1.66 1.083630858e+02 1.083630858e+02 1.68 1.010513954e+02 1.010513954e+02 1.70 9.416428840e+01 9.416428840e+01 1.72 8.767867877e+01 8.767867877e+01 1.74 8.157267290e+01 8.157267290e+01 1.76 7.582551081e+01 7.582551081e+01 1.78 7.041750999e+01 7.041750999e+01 1.80 6.533001214e+01 6.533001214e+01 1.82 6.054533216e+01 6.054533216e+01 1.84 5.604670976e+01 5.604670976e+01 1.86 5.181826339e+01 5.181826339e+01 1.88 4.784494622e+01 4.784494622e+01 1.90 4.411250442e+01 4.411250442e+01 1.92 4.060743730e+01 4.060743730e+01 1.94 3.731695942e+01 3.731695942e+01 1.96 3.422896458e+01 3.422896458e+01 1.98 3.133199144e+01 3.133199144e+01 2.00 2.861519085e+01 2.861519085e+01 2.02 2.606829485e+01 2.606829485e+01 2.04 2.368158702e+01 2.368158702e+01 2.06 2.144587436e+01 2.144587436e+01 2.08 1.935246059e+01 1.935246059e+01 2.10 1.739312062e+01 1.739312062e+01 2.12 1.556007639e+01 1.556007639e+01 2.14 1.384597382e+01 1.384597382e+01 2.16 1.224386094e+01 1.224386094e+01 2.18 1.074716707e+01 1.074716707e+01 2.20 9.349683028e+00 9.349683028e+00 2.22 8.045542328e+00 8.045542328e+00 2.24 6.829203311e+00 6.829203311e+00 2.26 5.695432133e+00 5.695432133e+00 2.28 4.639286636e+00 4.639286636e+00 2.30 3.656101021e+00 3.656101021e+00 2.32 2.741471245e+00 2.741471245e+00 2.34 1.891241203e+00 1.891241203e+00 2.36 1.101489577e+00 1.101489577e+00 2.38 3.685173303e-01 3.685173303e-01 2.40 -3.111641221e-01 -3.111641221e-01 2.42 -9.408441890e-01 -9.408441890e-01 2.44 -1.523623792e+00 -1.523623792e+00 2.46 -2.062425494e+00 -2.062425494e+00 2.48 -2.560003141e+00 -2.560003141e+00 2.50 -3.018950998e+00 -3.018950998e+00 2.52 -3.441712409e+00 -3.441712409e+00 2.54 -3.830588032e+00 -3.830588032e+00 2.56 -4.187743633e+00 -4.187743633e+00 2.58 -4.515217476e+00 -4.515217476e+00 2.60 -4.814938350e+00 -4.814938350e+00 2.62 -5.088758620e+00 -5.088758620e+00 2.64 -5.338424901e+00 -5.338424901e+00 2.66 -5.565574687e+00 -5.565574687e+00 2.68 -5.771742705e+00 -5.771742705e+00 2.70 -5.958366931e+00 -5.958366931e+00 2.72 -6.126794264e+00 -6.126794264e+00 2.74 -6.278285888e+00 -6.278285888e+00 2.76 -6.414022346e+00 -6.414022346e+00 2.78 -6.535108282e+00 -6.535108282e+00 2.80 -6.642576977e+00 -6.642576977e+00 2.82 -6.737394678e+00 -6.737394678e+00 2.84 -6.820464625e+00 -6.820464625e+00 2.86 -6.892630862e+00 -6.892630862e+00 2.88 -6.954681834e+00 -6.954681834e+00 2.90 -7.007353772e+00 -7.007353772e+00 2.92 -7.051333902e+00 -7.051333902e+00 2.94 -7.087263459e+00 -7.087263459e+00 2.96 -7.115740534e+00 -7.115740534e+00 2.98 -7.137316339e+00 -7.137316339e+00 3.00 -7.152458862e+00 -7.152458862e+00 3.02 -7.161586908e+00 -7.161586908e+00 3.04 -7.165094419e+00 -7.165094419e+00 3.06 -7.163352010e+00 -7.163352010e+00 3.08 -7.156707662e+00 -7.156707662e+00 3.10 -7.145476466e+00 -7.145476466e+00 3.12 -7.129944776e+00 -7.129944776e+00 3.14 -7.110382714e+00 -7.110382714e+00 3.16 -7.087045470e+00 -7.087045470e+00 3.18 -7.060174159e+00 -7.060174159e+00 3.20 -7.029996615e+00 -7.029996615e+00 3.22 -6.996728146e+00 -6.996728146e+00 3.24 -6.960572248e+00 -6.960572248e+00 3.26 -6.921721270e+00 -6.921721270e+00 3.28 -6.880357048e+00 -6.880357048e+00 3.30 -6.836651496e+00 -6.836651496e+00 3.32 -6.790767172e+00 -6.790767172e+00 3.34 -6.742857799e+00 -6.742857799e+00 3.36 -6.693068765e+00 -6.693068765e+00 3.38 -6.641537591e+00 -6.641537591e+00 3.40 -6.588394373e+00 -6.588394373e+00 3.42 -6.533762193e+00 -6.533762193e+00 3.44 -6.477757516e+00 -6.477757516e+00 3.46 -6.420490552e+00 -6.420490552e+00 3.48 -6.362065607e+00 -6.362065607e+00 3.50 -6.302581410e+00 -6.302581410e+00 3.52 -6.242131416e+00 -6.242131416e+00 3.54 -6.180804099e+00 -6.180804099e+00 3.56 -6.118683226e+00 -6.118683226e+00 3.58 -6.055848110e+00 -6.055848110e+00 3.60 -5.992373853e+00 -5.992373853e+00 3.62 -5.928331575e+00 -5.928331575e+00 3.64 -5.863788626e+00 -5.863788626e+00 3.66 -5.798808793e+00 -5.798808793e+00 3.68 -5.733452482e+00 -5.733452482e+00 3.70 -5.667776905e+00 -5.667776905e+00 3.72 -5.601836242e+00 -5.601836242e+00 3.74 -5.535681807e+00 -5.535681807e+00 3.76 -5.469362191e+00 -5.469362191e+00 3.78 -5.402923406e+00 -5.402923406e+00 3.80 -5.336409018e+00 -5.336409018e+00 3.82 -5.269860274e+00 -5.269860274e+00 3.84 -5.203316216e+00 -5.203316216e+00 3.86 -5.136813794e+00 -5.136813794e+00 3.88 -5.070387973e+00 -5.070387973e+00 3.90 -5.004071830e+00 -5.004071830e+00 3.92 -4.937896647e+00 -4.937896647e+00 3.94 -4.871892000e+00 -4.871892000e+00 3.96 -4.806085842e+00 -4.806085842e+00 3.98 -4.740504583e+00 -4.740504583e+00 4.00 -4.675173161e+00 -4.675173161e+00 4.02 -4.610115113e+00 -4.610115113e+00 4.04 -4.545352645e+00 -4.545352645e+00 4.06 -4.480906689e+00 -4.480906689e+00 4.08 -4.416796964e+00 -4.416796964e+00 4.10 -4.353042035e+00 -4.353042035e+00 4.12 -4.289659362e+00 -4.289659362e+00 4.14 -4.226665353e+00 -4.226665353e+00 4.16 -4.164075407e+00 -4.164075407e+00 4.18 -4.101903965e+00 -4.101903965e+00 4.20 -4.040164550e+00 -4.040164550e+00 4.22 -3.978869806e+00 -3.978869806e+00 4.24 -3.918031538e+00 -3.918031538e+00 4.26 -3.856146051e+00 -3.856146051e+00 4.28 -3.762030032e+00 -3.762030032e+00 4.30 -3.542725738e+00 -3.542725738e+00 4.32 -3.137377053e+00 -3.137377053e+00 4.34 -2.971347705e+00 -2.971347705e+00 4.36 -2.921860404e+00 -2.921860404e+00 4.38 -2.872855506e+00 -2.872855506e+00 4.40 -2.824334897e+00 -2.824334897e+00 4.42 -2.776300008e+00 -2.776300008e+00 4.44 -2.728751839e+00 -2.728751839e+00 4.46 -2.681690981e+00 -2.681690981e+00 4.48 -2.635117634e+00 -2.635117634e+00 4.50 -2.589031630e+00 -2.589031630e+00 4.52 -2.543432450e+00 -2.543432450e+00 4.54 -2.498319242e+00 -2.498319242e+00 4.56 -2.453690843e+00 -2.453690843e+00 4.58 -2.409545789e+00 -2.409545789e+00 4.60 -2.365882335e+00 -2.365882335e+00 4.62 -2.322698472e+00 -2.322698472e+00 4.64 -2.279991940e+00 -2.279991940e+00 4.66 -2.237760245e+00 -2.237760245e+00 4.68 -2.196000671e+00 -2.196000671e+00 4.70 -2.154710295e+00 -2.154710295e+00 4.72 -2.113886001e+00 -2.113886001e+00 4.74 -2.073524496e+00 -2.073524496e+00 4.76 -2.033622316e+00 -2.033622316e+00 4.78 -1.994175849e+00 -1.994175849e+00 4.80 -1.955181338e+00 -1.955181338e+00 4.82 -1.916634901e+00 -1.916634901e+00 4.84 -1.878532540e+00 -1.878532540e+00 4.86 -1.840870157e+00 -1.840870157e+00 4.88 -1.803643561e+00 -1.803643561e+00 4.90 -1.766848488e+00 -1.766848488e+00 4.92 -1.727376184e+00 -1.727376184e+00 4.94 -1.645684233e+00 -1.645684233e+00 4.96 -1.411205406e+00 -1.411205406e+00 4.98 -8.308109336e-01 -8.308109336e-01 5.00 -9.423452324e-22 -9.419995961e-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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