# 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 = TaTi2Zr # 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 3.364518588e+02 3.364518588e+02 1.00 3.187653693e+02 3.187653693e+02 1.02 3.019542530e+02 3.019542530e+02 1.04 2.859760571e+02 2.859760571e+02 1.06 2.707903674e+02 2.707903674e+02 1.08 2.563587117e+02 2.563587117e+02 1.10 2.426444667e+02 2.426444667e+02 1.12 2.296127704e+02 2.296127704e+02 1.14 2.172304380e+02 2.172304380e+02 1.16 2.054658818e+02 2.054658818e+02 1.18 1.942890351e+02 1.942890351e+02 1.20 1.836712798e+02 1.836712798e+02 1.22 1.735853767e+02 1.735853767e+02 1.24 1.640054000e+02 1.640054000e+02 1.26 1.549066746e+02 1.549066746e+02 1.28 1.462657157e+02 1.462657157e+02 1.30 1.380601725e+02 1.380601725e+02 1.32 1.302687736e+02 1.302687736e+02 1.34 1.228712750e+02 1.228712750e+02 1.36 1.158484114e+02 1.158484114e+02 1.38 1.091818490e+02 1.091818490e+02 1.40 1.028541407e+02 1.028541407e+02 1.42 9.684868375e+01 9.684868375e+01 1.44 9.114967906e+01 9.114967906e+01 1.46 8.574209265e+01 8.574209265e+01 1.48 8.061161888e+01 8.061161888e+01 1.50 7.574464536e+01 7.574464536e+01 1.52 7.112821967e+01 7.112821967e+01 1.54 6.675001755e+01 6.675001755e+01 1.56 6.259831268e+01 6.259831268e+01 1.58 5.866194786e+01 5.866194786e+01 1.60 5.493030755e+01 5.493030755e+01 1.62 5.139329182e+01 5.139329182e+01 1.64 4.804129143e+01 4.804129143e+01 1.66 4.486516417e+01 4.486516417e+01 1.68 4.185621231e+01 4.185621231e+01 1.70 3.900616114e+01 3.900616114e+01 1.72 3.630713851e+01 3.630713851e+01 1.74 3.375165542e+01 3.375165542e+01 1.76 3.133258745e+01 3.133258745e+01 1.78 2.904315718e+01 2.904315718e+01 1.80 2.687691732e+01 2.687691732e+01 1.82 2.482773482e+01 2.482773482e+01 1.84 2.288977560e+01 2.288977560e+01 1.86 2.105749010e+01 2.105749010e+01 1.88 1.932559946e+01 1.932559946e+01 1.90 1.768908245e+01 1.768908245e+01 1.92 1.614316296e+01 1.614316296e+01 1.94 1.468329809e+01 1.468329809e+01 1.96 1.330516686e+01 1.330516686e+01 1.98 1.200465947e+01 1.200465947e+01 2.00 1.077786700e+01 1.077786700e+01 2.02 9.621071682e+00 9.621071682e+00 2.04 8.530737630e+00 8.530737630e+00 2.06 7.503501990e+00 7.503501990e+00 2.08 6.536166541e+00 6.536166541e+00 2.10 5.625689694e+00 5.625689694e+00 2.12 4.769178879e+00 4.769178879e+00 2.14 3.963883304e+00 3.963883304e+00 2.16 3.207187059e+00 3.207187059e+00 2.18 2.496602561e+00 2.496602561e+00 2.20 1.829764306e+00 1.829764306e+00 2.22 1.204422935e+00 1.204422935e+00 2.24 6.184395823e-01 6.184395823e-01 2.26 6.978049962e-02 6.978049962e-02 2.28 -4.434880624e-01 -4.434880624e-01 2.30 -9.232047182e-01 -9.232047182e-01 2.32 -1.371117583e+00 -1.371117583e+00 2.34 -1.788888674e+00 -1.788888674e+00 2.36 -2.178098105e+00 -2.178098105e+00 2.38 -2.540248077e+00 -2.540248077e+00 2.40 -2.876766668e+00 -2.876766668e+00 2.42 -3.189011448e+00 -3.189011448e+00 2.44 -3.478272911e+00 -3.478272911e+00 2.46 -3.745777740e+00 -3.745777740e+00 2.48 -3.992691923e+00 -3.992691923e+00 2.50 -4.220123703e+00 -4.220123703e+00 2.52 -4.429126394e+00 -4.429126394e+00 2.54 -4.620701060e+00 -4.620701060e+00 2.56 -4.795799057e+00 -4.795799057e+00 2.58 -4.955324447e+00 -4.955324447e+00 2.60 -5.100147280e+00 -5.100147280e+00 2.62 -5.231132132e+00 -5.231132132e+00 2.64 -5.349104635e+00 -5.349104635e+00 2.66 -5.454844131e+00 -5.454844131e+00 2.68 -5.549086256e+00 -5.549086256e+00 2.70 -5.632525371e+00 -5.632525371e+00 2.72 -5.705816858e+00 -5.705816858e+00 2.74 -5.769579293e+00 -5.769579293e+00 2.76 -5.824396494e+00 -5.824396494e+00 2.78 -5.870819466e+00 -5.870819466e+00 2.80 -5.909368224e+00 -5.909368224e+00 2.82 -5.940533538e+00 -5.940533538e+00 2.84 -5.964769831e+00 -5.964769831e+00 2.86 -5.982473729e+00 -5.982473729e+00 2.88 -5.994014842e+00 -5.994014842e+00 2.90 -5.999745567e+00 -5.999745567e+00 2.92 -6.000001870e+00 -6.000001870e+00 2.94 -5.995104040e+00 -5.995104040e+00 2.96 -5.985357400e+00 -5.985357400e+00 2.98 -5.971053342e+00 -5.971053342e+00 3.00 -5.952480662e+00 -5.952480662e+00 3.02 -5.929926784e+00 -5.929926784e+00 3.04 -5.903664722e+00 -5.903664722e+00 3.06 -5.873953005e+00 -5.873953005e+00 3.08 -5.841036404e+00 -5.841036404e+00 3.10 -5.805146624e+00 -5.805146624e+00 3.12 -5.766502964e+00 -5.766502964e+00 3.14 -5.725312936e+00 -5.725312936e+00 3.16 -5.681772864e+00 -5.681772864e+00 3.18 -5.636068441e+00 -5.636068441e+00 3.20 -5.588375266e+00 -5.588375266e+00 3.22 -5.538859356e+00 -5.538859356e+00 3.24 -5.487677620e+00 -5.487677620e+00 3.26 -5.434978324e+00 -5.434978324e+00 3.28 -5.380901525e+00 -5.380901525e+00 3.30 -5.325579484e+00 -5.325579484e+00 3.32 -5.269137057e+00 -5.269137057e+00 3.34 -5.211692070e+00 -5.211692070e+00 3.36 -5.153355676e+00 -5.153355676e+00 3.38 -5.094232686e+00 -5.094232686e+00 3.40 -5.034421894e+00 -5.034421894e+00 3.42 -4.974016379e+00 -4.974016379e+00 3.44 -4.913103796e+00 -4.913103796e+00 3.46 -4.851766646e+00 -4.851766646e+00 3.48 -4.790082541e+00 -4.790082541e+00 3.50 -4.728124451e+00 -4.728124451e+00 3.52 -4.665960938e+00 -4.665960938e+00 3.54 -4.603656382e+00 -4.603656382e+00 3.56 -4.541271192e+00 -4.541271192e+00 3.58 -4.478862009e+00 -4.478862009e+00 3.60 -4.416481896e+00 -4.416481896e+00 3.62 -4.354180526e+00 -4.354180526e+00 3.64 -4.292004349e+00 -4.292004349e+00 3.66 -4.229996761e+00 -4.229996761e+00 3.68 -4.168198259e+00 -4.168198259e+00 3.70 -4.106646592e+00 -4.106646592e+00 3.72 -4.045376901e+00 -4.045376901e+00 3.74 -3.984421852e+00 -3.984421852e+00 3.76 -3.923811768e+00 -3.923811768e+00 3.78 -3.863574748e+00 -3.863574748e+00 3.80 -3.803736783e+00 -3.803736783e+00 3.82 -3.744321867e+00 -3.744321867e+00 3.84 -3.685352099e+00 -3.685352099e+00 3.86 -3.626847785e+00 -3.626847785e+00 3.88 -3.568827532e+00 -3.568827532e+00 3.90 -3.511308335e+00 -3.511308335e+00 3.92 -3.454305668e+00 -3.454305668e+00 3.94 -3.397833558e+00 -3.397833558e+00 3.96 -3.341904669e+00 -3.341904669e+00 3.98 -3.286530370e+00 -3.286530370e+00 4.00 -3.231720808e+00 -3.231720808e+00 4.02 -3.177484972e+00 -3.177484972e+00 4.04 -3.123830758e+00 -3.123830758e+00 4.06 -3.070765027e+00 -3.070765027e+00 4.08 -3.018293665e+00 -3.018293665e+00 4.10 -2.966421633e+00 -2.966421633e+00 4.12 -2.915153021e+00 -2.915153021e+00 4.14 -2.864491096e+00 -2.864491096e+00 4.16 -2.814438349e+00 -2.814438349e+00 4.18 -2.764996539e+00 -2.764996539e+00 4.20 -2.716166735e+00 -2.716166735e+00 4.22 -2.667949354e+00 -2.667949354e+00 4.24 -2.620344205e+00 -2.620344205e+00 4.26 -2.571736128e+00 -2.571736128e+00 4.28 -2.488877356e+00 -2.488877356e+00 4.30 -2.275620689e+00 -2.275620689e+00 4.32 -1.884317148e+00 -1.884317148e+00 4.34 -1.735019738e+00 -1.735019738e+00 4.36 -1.697220123e+00 -1.697220123e+00 4.38 -1.660021299e+00 -1.660021299e+00 4.40 -1.623415987e+00 -1.623415987e+00 4.42 -1.587396598e+00 -1.587396598e+00 4.44 -1.551955257e+00 -1.551955257e+00 4.46 -1.517083836e+00 -1.517083836e+00 4.48 -1.482773974e+00 -1.482773974e+00 4.50 -1.449017107e+00 -1.449017107e+00 4.52 -1.415804490e+00 -1.415804490e+00 4.54 -1.383127222e+00 -1.383127222e+00 4.56 -1.350976271e+00 -1.350976271e+00 4.58 -1.319342492e+00 -1.319342492e+00 4.60 -1.288216656e+00 -1.288216656e+00 4.62 -1.257589469e+00 -1.257589469e+00 4.64 -1.227451595e+00 -1.227451595e+00 4.66 -1.197793677e+00 -1.197793677e+00 4.68 -1.168606362e+00 -1.168606362e+00 4.70 -1.139880322e+00 -1.139880322e+00 4.72 -1.111606276e+00 -1.111606276e+00 4.74 -1.083775013e+00 -1.083775013e+00 4.76 -1.056377417e+00 -1.056377417e+00 4.78 -1.029404490e+00 -1.029404490e+00 4.80 -1.002847373e+00 -1.002847373e+00 4.82 -9.766973758e-01 -9.766973758e-01 4.84 -9.509460002e-01 -9.509460002e-01 4.86 -9.255849655e-01 -9.255849655e-01 4.88 -9.006062359e-01 -9.006062359e-01 4.90 -8.760020484e-01 -8.760020484e-01 4.92 -8.502920209e-01 -8.502920209e-01 4.94 -8.048823488e-01 -8.048823488e-01 4.96 -6.879465657e-01 -6.879465657e-01 4.98 -4.062730879e-01 -4.062730879e-01 5.00 -7.027669324e-22 -7.023951669e-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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