# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2020--Miraz-A-S-M-Dhariwal-N-Meng-W-J-et-al--Cu-N-Ti # implementation = 2020--Miraz-A-S-M--Cu-N-Ti--LAMMPS--ipr1 # composition = CuNTi2 # 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 2024-11-27 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 3.440875017e+02 3.440875017e+02 1.00 3.088168818e+02 3.088168818e+02 1.02 2.773826719e+02 2.773826719e+02 1.04 2.493816065e+02 2.493816065e+02 1.06 2.244438564e+02 2.244438564e+02 1.08 2.022328019e+02 2.022328019e+02 1.10 1.824439499e+02 1.824439499e+02 1.12 1.648033005e+02 1.648033005e+02 1.14 1.490653807e+02 1.490653807e+02 1.16 1.350110958e+02 1.350110958e+02 1.18 1.224455215e+02 1.224455215e+02 1.20 1.113143383e+02 1.113143383e+02 1.22 1.041550577e+02 1.041550577e+02 1.24 9.892062722e+01 9.892062722e+01 1.26 9.345835777e+01 9.345835777e+01 1.28 8.714449925e+01 8.714449925e+01 1.30 8.006755768e+01 8.006755768e+01 1.32 7.257707697e+01 7.257707697e+01 1.34 6.505377001e+01 6.505377001e+01 1.36 5.780861315e+01 5.780861315e+01 1.38 5.105262801e+01 5.105262801e+01 1.40 4.490183411e+01 4.490183411e+01 1.42 3.939670267e+01 3.939670267e+01 1.44 3.452486470e+01 3.452486470e+01 1.46 3.024159576e+01 3.024159576e+01 1.48 2.648595542e+01 2.648595542e+01 1.50 2.319228242e+01 2.319228242e+01 1.52 2.029761721e+01 2.029761721e+01 1.54 1.774593221e+01 1.774593221e+01 1.56 1.549001024e+01 1.549001024e+01 1.58 1.349068879e+01 1.349068879e+01 1.60 1.171449134e+01 1.171449134e+01 1.62 1.013260651e+01 1.013260651e+01 1.64 8.720258255e+00 8.720258255e+00 1.66 7.456158572e+00 7.456158572e+00 1.68 6.322032133e+00 6.322032133e+00 1.70 5.302175803e+00 5.302175803e+00 1.72 4.383017410e+00 4.383017410e+00 1.74 3.552795647e+00 3.552795647e+00 1.76 2.801314121e+00 2.801314121e+00 1.78 2.119728831e+00 2.119728831e+00 1.80 1.500364252e+00 1.500364252e+00 1.82 9.365541688e-01 9.365541688e-01 1.84 4.225040897e-01 4.225040897e-01 1.86 -4.682768448e-02 -4.682768448e-02 1.88 -4.758328160e-01 -4.758328160e-01 1.90 -8.683416253e-01 -8.683416253e-01 1.92 -1.227699656e+00 -1.227699656e+00 1.94 -1.556833732e+00 -1.556833732e+00 1.96 -1.858308950e+00 -1.858308950e+00 1.98 -2.134382157e+00 -2.134382157e+00 2.00 -2.387060985e+00 -2.387060985e+00 2.02 -2.618144312e+00 -2.618144312e+00 2.04 -2.829249277e+00 -2.829249277e+00 2.06 -3.021834377e+00 -3.021834377e+00 2.08 -3.197219425e+00 -3.197219425e+00 2.10 -3.356602779e+00 -3.356602779e+00 2.12 -3.501076214e+00 -3.501076214e+00 2.14 -3.631637766e+00 -3.631637766e+00 2.16 -3.749202814e+00 -3.749202814e+00 2.18 -3.854613660e+00 -3.854613660e+00 2.20 -3.948647788e+00 -3.948647788e+00 2.22 -4.032025017e+00 -4.032025017e+00 2.24 -4.105413669e+00 -4.105413669e+00 2.26 -4.169435918e+00 -4.169435918e+00 2.28 -4.224672417e+00 -4.224672417e+00 2.30 -4.271666315e+00 -4.271666315e+00 2.32 -4.310926739e+00 -4.310926739e+00 2.34 -4.342931833e+00 -4.342931833e+00 2.36 -4.368131402e+00 -4.368131402e+00 2.38 -4.386949224e+00 -4.386949224e+00 2.40 -4.399785081e+00 -4.399785081e+00 2.42 -4.407016541e+00 -4.407016541e+00 2.44 -4.409000533e+00 -4.409000533e+00 2.46 -4.406074743e+00 -4.406074743e+00 2.48 -4.398558856e+00 -4.398558856e+00 2.50 -4.386755669e+00 -4.386755669e+00 2.52 -4.370952086e+00 -4.370952086e+00 2.54 -4.351420019e+00 -4.351420019e+00 2.56 -4.328417212e+00 -4.328417212e+00 2.58 -4.302187979e+00 -4.302187979e+00 2.60 -4.272963894e+00 -4.272963894e+00 2.62 -4.240964424e+00 -4.240964424e+00 2.64 -4.206397507e+00 -4.206397507e+00 2.66 -4.169460105e+00 -4.169460105e+00 2.68 -4.130338706e+00 -4.130338706e+00 2.70 -4.089209808e+00 -4.089209808e+00 2.72 -4.046240364e+00 -4.046240364e+00 2.74 -4.001588215e+00 -4.001588215e+00 2.76 -3.955402487e+00 -3.955402487e+00 2.78 -3.907823985e+00 -3.907823985e+00 2.80 -3.858985549e+00 -3.858985549e+00 2.82 -3.809012415e+00 -3.809012415e+00 2.84 -3.758022546e+00 -3.758022546e+00 2.86 -3.706126953e+00 -3.706126953e+00 2.88 -3.653430006e+00 -3.653430006e+00 2.90 -3.600029731e+00 -3.600029731e+00 2.92 -3.546018097e+00 -3.546018097e+00 2.94 -3.491481286e+00 -3.491481286e+00 2.96 -3.436499964e+00 -3.436499964e+00 2.98 -3.381149532e+00 -3.381149532e+00 3.00 -3.325500373e+00 -3.325500373e+00 3.02 -3.269618808e+00 -3.269618808e+00 3.04 -3.213574714e+00 -3.213574714e+00 3.06 -3.157427810e+00 -3.157427810e+00 3.08 -3.101194941e+00 -3.101194941e+00 3.10 -3.044947547e+00 -3.044947547e+00 3.12 -2.988731057e+00 -2.988731057e+00 3.14 -2.932586914e+00 -2.932586914e+00 3.16 -2.876553219e+00 -2.876553219e+00 3.18 -2.820664913e+00 -2.820664913e+00 3.20 -2.764953944e+00 -2.764953944e+00 3.22 -2.709449439e+00 -2.709449439e+00 3.24 -2.654177863e+00 -2.654177863e+00 3.26 -2.599163175e+00 -2.599163175e+00 3.28 -2.544426981e+00 -2.544426981e+00 3.30 -2.489988681e+00 -2.489988681e+00 3.32 -2.435865613e+00 -2.435865613e+00 3.34 -2.382073190e+00 -2.382073190e+00 3.36 -2.328625041e+00 -2.328625041e+00 3.38 -2.275533139e+00 -2.275533139e+00 3.40 -2.222807934e+00 -2.222807934e+00 3.42 -2.170458479e+00 -2.170458479e+00 3.44 -2.118492557e+00 -2.118492557e+00 3.46 -2.066916805e+00 -2.066916805e+00 3.48 -2.015736832e+00 -2.015736832e+00 3.50 -1.964957341e+00 -1.964957341e+00 3.52 -1.914582250e+00 -1.914582250e+00 3.54 -1.864614808e+00 -1.864614808e+00 3.56 -1.815057708e+00 -1.815057708e+00 3.58 -1.765913209e+00 -1.765913209e+00 3.60 -1.717183246e+00 -1.717183246e+00 3.62 -1.668869546e+00 -1.668869546e+00 3.64 -1.620973740e+00 -1.620973740e+00 3.66 -1.573497474e+00 -1.573497474e+00 3.68 -1.526442519e+00 -1.526442519e+00 3.70 -1.479810882e+00 -1.479810882e+00 3.72 -1.433604906e+00 -1.433604906e+00 3.74 -1.387827381e+00 -1.387827381e+00 3.76 -1.342481636e+00 -1.342481636e+00 3.78 -1.297571641e+00 -1.297571641e+00 3.80 -1.253102092e+00 -1.253102092e+00 3.82 -1.209078503e+00 -1.209078503e+00 3.84 -1.165507273e+00 -1.165507273e+00 3.86 -1.122395766e+00 -1.122395766e+00 3.88 -1.079752363e+00 -1.079752363e+00 3.90 -1.037586517e+00 -1.037586517e+00 3.92 -9.959087852e-01 -9.959087852e-01 3.94 -9.547308547e-01 -9.547308547e-01 3.96 -9.140655516e-01 -9.140655516e-01 3.98 -8.739268332e-01 -8.739268332e-01 4.00 -8.343297635e-01 -8.343297635e-01 4.02 -7.952904704e-01 -7.952904704e-01 4.04 -7.568260841e-01 -7.568260841e-01 4.06 -7.189546553e-01 -7.189546553e-01 4.08 -6.816950540e-01 -6.816950540e-01 4.10 -6.450668475e-01 -6.450668475e-01 4.12 -6.090901599e-01 -6.090901599e-01 4.14 -5.737855116e-01 -5.737855116e-01 4.16 -5.391736426e-01 -5.391736426e-01 4.18 -5.052753190e-01 -5.052753190e-01 4.20 -4.721111262e-01 -4.721111262e-01 4.22 -4.397012509e-01 -4.397012509e-01 4.24 -4.080652558e-01 -4.080652558e-01 4.26 -3.758463360e-01 -3.758463360e-01 4.28 -3.162871793e-01 -3.162871793e-01 4.30 -2.074319923e-01 -2.074319923e-01 4.32 -2.882660410e-01 -2.882660410e-01 4.34 -3.161967978e-01 -3.161967978e-01 4.36 -3.044674103e-01 -3.044674103e-01 4.38 -2.930344137e-01 -2.930344137e-01 4.40 -2.818901964e-01 -2.818901964e-01 4.42 -2.710273001e-01 -2.710273001e-01 4.44 -2.604384175e-01 -2.604384175e-01 4.46 -2.501163897e-01 -2.501163897e-01 4.48 -2.400542040e-01 -2.400542040e-01 4.50 -2.302449910e-01 -2.302449910e-01 4.52 -2.206820228e-01 -2.206820228e-01 4.54 -2.113587102e-01 -2.113587102e-01 4.56 -2.022686002e-01 -2.022686002e-01 4.58 -1.934053735e-01 -1.934053735e-01 4.60 -1.847628423e-01 -1.847628423e-01 4.62 -1.763349479e-01 -1.763349479e-01 4.64 -1.681157580e-01 -1.681157580e-01 4.66 -1.600994643e-01 -1.600994643e-01 4.68 -1.522803807e-01 -1.522803807e-01 4.70 -1.446529403e-01 -1.446529403e-01 4.72 -1.372116937e-01 -1.372116937e-01 4.74 -1.299513064e-01 -1.299513064e-01 4.76 -1.228665567e-01 -1.228665567e-01 4.78 -1.159523337e-01 -1.159523337e-01 4.80 -1.092036354e-01 -1.092036354e-01 4.82 -1.026155660e-01 -1.026155660e-01 4.84 -9.618333498e-02 -9.618333498e-02 4.86 -8.990225445e-02 -8.990225445e-02 4.88 -8.376773782e-02 -8.376773782e-02 4.90 -7.777529797e-02 -7.777529797e-02 4.92 -7.304406112e-02 -7.304406112e-02 4.94 -8.350729487e-02 -8.350729487e-02 4.96 -1.331739345e-01 -1.331739345e-01 4.98 -1.699979348e-01 -1.699979348e-01 5.00 -5.116791287e-22 -5.110936250e-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 0.000000000e+00 0.000000000e+00 5.22 0.000000000e+00 0.000000000e+00 5.24 0.000000000e+00 0.000000000e+00 5.26 0.000000000e+00 0.000000000e+00 5.28 0.000000000e+00 0.000000000e+00 5.30 0.000000000e+00 0.000000000e+00 5.32 0.000000000e+00 0.000000000e+00 5.34 0.000000000e+00 0.000000000e+00 5.36 0.000000000e+00 0.000000000e+00 5.38 0.000000000e+00 0.000000000e+00 5.40 0.000000000e+00 0.000000000e+00 5.42 0.000000000e+00 0.000000000e+00 5.44 0.000000000e+00 0.000000000e+00 5.46 0.000000000e+00 0.000000000e+00 5.48 0.000000000e+00 0.000000000e+00 5.50 0.000000000e+00 0.000000000e+00 5.52 0.000000000e+00 0.000000000e+00 5.54 0.000000000e+00 0.000000000e+00 5.56 0.000000000e+00 0.000000000e+00 5.58 0.000000000e+00 0.000000000e+00 5.60 0.000000000e+00 0.000000000e+00 5.62 0.000000000e+00 0.000000000e+00 5.64 0.000000000e+00 0.000000000e+00 5.66 0.000000000e+00 0.000000000e+00 5.68 0.000000000e+00 0.000000000e+00 5.70 0.000000000e+00 0.000000000e+00 5.72 0.000000000e+00 0.000000000e+00 5.74 0.000000000e+00 0.000000000e+00 5.76 0.000000000e+00 0.000000000e+00 5.78 0.000000000e+00 0.000000000e+00 5.80 0.000000000e+00 0.000000000e+00 5.82 0.000000000e+00 0.000000000e+00 5.84 0.000000000e+00 0.000000000e+00 5.86 0.000000000e+00 0.000000000e+00 5.88 0.000000000e+00 0.000000000e+00 5.90 0.000000000e+00 0.000000000e+00 5.92 0.000000000e+00 0.000000000e+00 5.94 0.000000000e+00 0.000000000e+00 5.96 0.000000000e+00 0.000000000e+00 5.98 0.000000000e+00 0.000000000e+00 6.00 0.000000000e+00 0.000000000e+00