# 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 = HfTa2Ti # 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 8.500646140e+02 8.500646140e+02 1.00 8.037916039e+02 8.037916039e+02 1.02 7.598591466e+02 7.598591466e+02 1.04 7.181549826e+02 7.181549826e+02 1.06 6.785720043e+02 6.785720043e+02 1.08 6.410080285e+02 6.410080285e+02 1.10 6.053655788e+02 6.053655788e+02 1.12 5.715516760e+02 5.715516760e+02 1.14 5.394776397e+02 5.394776397e+02 1.16 5.090588963e+02 5.090588963e+02 1.18 4.802147967e+02 4.802147967e+02 1.20 4.528684409e+02 4.528684409e+02 1.22 4.269465109e+02 4.269465109e+02 1.24 4.023791101e+02 4.023791101e+02 1.26 3.790996104e+02 3.790996104e+02 1.28 3.570445051e+02 3.570445051e+02 1.30 3.361532690e+02 3.361532690e+02 1.32 3.163682238e+02 3.163682238e+02 1.34 2.976344097e+02 2.976344097e+02 1.36 2.798994632e+02 2.798994632e+02 1.38 2.631134986e+02 2.631134986e+02 1.40 2.472289965e+02 2.472289965e+02 1.42 2.322006961e+02 2.322006961e+02 1.44 2.179854923e+02 2.179854923e+02 1.46 2.045423376e+02 2.045423376e+02 1.48 1.918321483e+02 1.918321483e+02 1.50 1.798177143e+02 1.798177143e+02 1.52 1.684636138e+02 1.684636138e+02 1.54 1.577361308e+02 1.577361308e+02 1.56 1.476031768e+02 1.476031768e+02 1.58 1.380342159e+02 1.380342159e+02 1.60 1.290001931e+02 1.290001931e+02 1.62 1.204734656e+02 1.204734656e+02 1.64 1.124277379e+02 1.124277379e+02 1.66 1.048379985e+02 1.048379985e+02 1.68 9.768046101e+01 9.768046101e+01 1.70 9.093250639e+01 9.093250639e+01 1.72 8.457262852e+01 8.457262852e+01 1.74 7.858038233e+01 7.858038233e+01 1.76 7.293633403e+01 7.293633403e+01 1.78 6.762201361e+01 6.762201361e+01 1.80 6.261986953e+01 6.261986953e+01 1.82 5.791322531e+01 5.791322531e+01 1.84 5.348623813e+01 5.348623813e+01 1.86 4.932385945e+01 4.932385945e+01 1.88 4.541179714e+01 4.541179714e+01 1.90 4.173647957e+01 4.173647957e+01 1.92 3.828502124e+01 3.828502124e+01 1.94 3.504518990e+01 3.504518990e+01 1.96 3.200537535e+01 3.200537535e+01 1.98 2.915455935e+01 2.915455935e+01 2.00 2.648228729e+01 2.648228729e+01 2.02 2.397864101e+01 2.397864101e+01 2.04 2.163421285e+01 2.163421285e+01 2.06 1.944008090e+01 1.944008090e+01 2.08 1.738778541e+01 1.738778541e+01 2.10 1.546930624e+01 1.546930624e+01 2.12 1.367704137e+01 1.367704137e+01 2.14 1.200378650e+01 1.200378650e+01 2.16 1.044271542e+01 1.044271542e+01 2.18 8.987361475e+00 8.987361475e+00 2.20 7.631599798e+00 7.631599798e+00 2.22 6.369630363e+00 6.369630363e+00 2.24 5.195961914e+00 5.195961914e+00 2.26 4.105396564e+00 4.105396564e+00 2.28 3.093015168e+00 3.093015168e+00 2.30 2.154163389e+00 2.154163389e+00 2.32 1.284438384e+00 1.284438384e+00 2.34 4.796761641e-01 4.796761641e-01 2.36 -2.640604577e-01 -2.640604577e-01 2.38 -9.504933731e-01 -9.504933731e-01 2.40 -1.583138099e+00 -1.583138099e+00 2.42 -2.165308748e+00 -2.165308748e+00 2.44 -2.700134873e+00 -2.700134873e+00 2.46 -3.190572933e+00 -3.190572933e+00 2.48 -3.639415151e+00 -3.639415151e+00 2.50 -4.049297912e+00 -4.049297912e+00 2.52 -4.422709769e+00 -4.422709769e+00 2.54 -4.762000853e+00 -4.762000853e+00 2.56 -5.069413597e+00 -5.069413597e+00 2.58 -5.347079485e+00 -5.347079485e+00 2.60 -5.597004932e+00 -5.597004932e+00 2.62 -5.821077519e+00 -5.821077519e+00 2.64 -6.021072451e+00 -6.021072451e+00 2.66 -6.198658668e+00 -6.198658668e+00 2.68 -6.355404650e+00 -6.355404650e+00 2.70 -6.492783932e+00 -6.492783932e+00 2.72 -6.612180335e+00 -6.612180335e+00 2.74 -6.714892919e+00 -6.714892919e+00 2.76 -6.802140470e+00 -6.802140470e+00 2.78 -6.875062589e+00 -6.875062589e+00 2.80 -6.934725202e+00 -6.934725202e+00 2.82 -6.982127643e+00 -6.982127643e+00 2.84 -7.018197734e+00 -7.018197734e+00 2.86 -7.043772350e+00 -7.043772350e+00 2.88 -7.059630097e+00 -7.059630097e+00 2.90 -7.066502920e+00 -7.066502920e+00 2.92 -7.065078609e+00 -7.065078609e+00 2.94 -7.056003177e+00 -7.056003177e+00 2.96 -7.039883127e+00 -7.039883127e+00 2.98 -7.017281187e+00 -7.017281187e+00 3.00 -6.988679473e+00 -6.988679473e+00 3.02 -6.954513089e+00 -6.954513089e+00 3.04 -6.915194047e+00 -6.915194047e+00 3.06 -6.871112433e+00 -6.871112433e+00 3.08 -6.822637434e+00 -6.822637434e+00 3.10 -6.770118321e+00 -6.770118321e+00 3.12 -6.713885379e+00 -6.713885379e+00 3.14 -6.654250806e+00 -6.654250806e+00 3.16 -6.591509575e+00 -6.591509575e+00 3.18 -6.525940245e+00 -6.525940245e+00 3.20 -6.457805753e+00 -6.457805753e+00 3.22 -6.387354160e+00 -6.387354160e+00 3.24 -6.314819363e+00 -6.314819363e+00 3.26 -6.240421790e+00 -6.240421790e+00 3.28 -6.164369045e+00 -6.164369045e+00 3.30 -6.086856536e+00 -6.086856536e+00 3.32 -6.008068077e+00 -6.008068077e+00 3.34 -5.928176451e+00 -5.928176451e+00 3.36 -5.847343963e+00 -5.847343963e+00 3.38 -5.765722956e+00 -5.765722956e+00 3.40 -5.683456309e+00 -5.683456309e+00 3.42 -5.600677914e+00 -5.600677914e+00 3.44 -5.517513127e+00 -5.517513127e+00 3.46 -5.434079201e+00 -5.434079201e+00 3.48 -5.350485702e+00 -5.350485702e+00 3.50 -5.266834900e+00 -5.266834900e+00 3.52 -5.183222144e+00 -5.183222144e+00 3.54 -5.099736225e+00 -5.099736225e+00 3.56 -5.016459716e+00 -5.016459716e+00 3.58 -4.933469298e+00 -4.933469298e+00 3.60 -4.850836070e+00 -4.850836070e+00 3.62 -4.768625850e+00 -4.768625850e+00 3.64 -4.686899453e+00 -4.686899453e+00 3.66 -4.605712963e+00 -4.605712963e+00 3.68 -4.525117990e+00 -4.525117990e+00 3.70 -4.445161913e+00 -4.445161913e+00 3.72 -4.365888115e+00 -4.365888115e+00 3.74 -4.287336204e+00 -4.287336204e+00 3.76 -4.209542223e+00 -4.209542223e+00 3.78 -4.132538854e+00 -4.132538854e+00 3.80 -4.056355606e+00 -4.056355606e+00 3.82 -3.981019003e+00 -3.981019003e+00 3.84 -3.906552748e+00 -3.906552748e+00 3.86 -3.832977899e+00 -3.832977899e+00 3.88 -3.760313016e+00 -3.760313016e+00 3.90 -3.688574315e+00 -3.688574315e+00 3.92 -3.617775811e+00 -3.617775811e+00 3.94 -3.547929448e+00 -3.547929448e+00 3.96 -3.479045232e+00 -3.479045232e+00 3.98 -3.411131348e+00 -3.411131348e+00 4.00 -3.344194277e+00 -3.344194277e+00 4.02 -3.278238909e+00 -3.278238909e+00 4.04 -3.213268641e+00 -3.213268641e+00 4.06 -3.149285480e+00 -3.149285480e+00 4.08 -3.086290135e+00 -3.086290135e+00 4.10 -3.024282106e+00 -3.024282106e+00 4.12 -2.963259768e+00 -2.963259768e+00 4.14 -2.903220452e+00 -2.903220452e+00 4.16 -2.844160519e+00 -2.844160519e+00 4.18 -2.786075431e+00 -2.786075431e+00 4.20 -2.728959821e+00 -2.728959821e+00 4.22 -2.672807557e+00 -2.672807557e+00 4.24 -2.617611800e+00 -2.617611800e+00 4.26 -2.562561826e+00 -2.562561826e+00 4.28 -2.491261687e+00 -2.491261687e+00 4.30 -2.353763749e+00 -2.353763749e+00 4.32 -2.105680172e+00 -2.105680172e+00 4.34 -1.991398593e+00 -1.991398593e+00 4.36 -1.949815773e+00 -1.949815773e+00 4.38 -1.908978214e+00 -1.908978214e+00 4.40 -1.868876633e+00 -1.868876633e+00 4.42 -1.829501522e+00 -1.829501522e+00 4.44 -1.790843173e+00 -1.790843173e+00 4.46 -1.752891702e+00 -1.752891702e+00 4.48 -1.715637075e+00 -1.715637075e+00 4.50 -1.679069130e+00 -1.679069130e+00 4.52 -1.643177592e+00 -1.643177592e+00 4.54 -1.607952102e+00 -1.607952102e+00 4.56 -1.573382227e+00 -1.573382227e+00 4.58 -1.539457479e+00 -1.539457479e+00 4.60 -1.506167336e+00 -1.506167336e+00 4.62 -1.473501249e+00 -1.473501249e+00 4.64 -1.441448664e+00 -1.441448664e+00 4.66 -1.409999027e+00 -1.409999027e+00 4.68 -1.379141804e+00 -1.379141804e+00 4.70 -1.348866487e+00 -1.348866487e+00 4.72 -1.319162606e+00 -1.319162606e+00 4.74 -1.290019741e+00 -1.290019741e+00 4.76 -1.261427527e+00 -1.261427527e+00 4.78 -1.233375668e+00 -1.233375668e+00 4.80 -1.205853938e+00 -1.205853938e+00 4.82 -1.178852196e+00 -1.178852196e+00 4.84 -1.152360386e+00 -1.152360386e+00 4.86 -1.126368547e+00 -1.126368547e+00 4.88 -1.100866819e+00 -1.100866819e+00 4.90 -1.075845445e+00 -1.075845445e+00 4.92 -1.049486190e+00 -1.049486190e+00 4.94 -9.987732546e-01 -9.987732546e-01 4.96 -8.586482624e-01 -8.586482624e-01 4.98 -5.101575208e-01 -5.101575208e-01 5.00 -6.225654001e-22 -6.246979809e-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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